BEGIN IONS TITLE=CCMSLIB00016338406 PEPMASS=130.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCNC(C)=O INCHI=InChI=1S/C7H15NO/c1-3-4-5-6-8-7(2)9/h3-6H2,1-2H3,(H,8,9) INCHIAUX=PTBCMKWBUAWWMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338406 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338406 SCANS=1 52.258213 1262.412598 53.346634 1071.611084 57.070522 1283.887329 60.042088 1879.556274 60.044884 25403.480469 64.29007 1067.875366 70.942039 1249.345093 71.085724 1949.861938 71.929649 9165.920898 72.937317 3278.037354 74.059998 1255.877441 74.096756 1750.288696 78.997162 1367.141846 84.044502 2003.163208 84.080826 7458.098633 84.959511 1271.765625 86.006058 1163.667847 87.004158 8596.359375 88.11203 2052.108643 88.952637 5483.947266 89.939735 9822.575195 91.054253 2929.311279 92.037483 1099.07959 97.007462 6502.833984 98.512047 2674.228516 105.580498 1163.075073 106.962723 1344.796143 107.950211 14676.992188 113.963181 1447.112671 120.023758 2726.847656 125.961014 16183.629883 130.065109 4872.411621 130.122604 36507.320312 130.158813 5386.214844 130.966309 5378.629883 131.049164 1992.87854 131.059952 1310.220337 131.085281 9779.65332 131.974167 1470.922363 148.976776 11126.098633 END IONS BEGIN IONS TITLE=CCMSLIB00016338407 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCN INCHI=InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9) INCHIAUX=KLZGKIDSEJWEDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338407 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338407 SCANS=2 51.819733 28411.917969 55.054661 1026329.25 56.049835 36702.761719 60.044785 2278610.25 60.05616 49046.890625 60.081146 187409.40625 69.070099 297537.21875 72.044601 12161250.0 72.080978 47845784.0 73.028893 44906.375 73.047928 177877.15625 73.078087 73300.382812 73.08429 1298697.5 84.044365 346933.4375 84.080788 2653088.0 85.084099 286539.59375 86.059807 144867.453125 86.071114 35279.320312 86.096413 4655245.5 87.055244 211088.71875 87.684921 37457.003906 89.107239 213973.84375 90.054893 6289501.5 97.216743 32630.332031 98.05999 635058.25 114.091278 98963400.0 115.086784 713637.375 115.094482 3987734.75 130.086075 766762.1875 131.117783 11696197.0 132.076645 3376901.0 132.101913 67825.140625 132.121811 419948.125 132.137466 391610.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016338408 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCN INCHI=InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9) INCHIAUX=KLZGKIDSEJWEDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338408 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338408 SCANS=3 55.018349 3732.859863 55.054699 43857.820312 56.049961 20469.652344 56.965366 11289.266602 57.07021 2713.179199 58.029327 2514.219971 58.065544 3601.539062 59.593243 2784.981689 60.04483 112040.65625 60.056065 78753.976562 67.054565 6809.123047 68.049843 43635.777344 69.03389 16642.001953 69.070175 16465.535156 70.065414 32710.457031 70.979851 3031.011719 71.049583 14640.860352 72.041542 5282.826172 72.044678 533317.5625 72.081055 2280513.5 72.937317 4103.666016 73.028946 3436.922119 73.047981 6061.555176 73.078194 5794.553223 73.084373 46291.328125 74.023941 21160.076172 74.06044 11677.032227 74.096573 6277.472656 76.515579 11109.545898 79.018227 3391.178711 82.760422 3023.655273 83.04924 3868.424316 83.06044 25326.517578 84.04451 122179.710938 84.080894 1123469.75 84.95945 4856.899902 85.02861 3988.269043 85.039726 21019.875 85.047821 11372.416016 85.077179 6748.957031 85.078522 8736.069336 85.084145 143084.3125 86.060089 67391.390625 86.071358 12146.243164 86.096497 116772.453125 87.055435 50079.378906 88.023247 13864.436523 88.075935 6119.586914 88.952782 11378.983398 88.990341 5182.097168 89.107132 9527.916016 89.150757 3161.429932 90.054985 1595545.0 92.631248 2923.826416 95.060402 94586.070312 96.044426 26820.023438 96.063751 5414.687988 97.028389 4441.040527 97.06501 4805.32959 97.075851 12170.390625 98.060143 13916.694336 98.984055 4417.371582 100.024292 24484.177734 102.021889 16753.1875 107.000923 12373.431641 112.075684 3090.741699 112.087143 14482.664062 113.071007 39199.867188 113.090576 2933.294678 113.106674 4119.951172 114.055801 55302.554688 114.091377 4263852.5 115.050079 20500.234375 115.087448 20203.908203 115.094711 153378.5 118.034782 5244.293945 124.23291 2709.839844 130.017349 4547.065918 130.049484 19201.359375 130.086395 360484.28125 130.097229 41155.683594 130.159286 13683.529297 131.045441 5568.407715 131.061234 22176.089844 131.081482 57515.132812 131.090042 61117.527344 131.117966 535682.875 131.128922 40240.820312 131.162888 3769.268311 132.076752 979229.1875 132.102386 16181.735352 132.121552 19159.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016338409 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C3:0 (delta mass:56.0263) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCNC(=O)CC INCHI=InChI=1S/C8H17NO/c1-3-5-6-7-9-8(10)4-2/h3-7H2,1-2H3,(H,9,10) INCHIAUX=IVHSRZSQMQJLKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338409 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338409 SCANS=4 53.002625 4635.835449 55.054657 5727.456543 55.95816 2643.98584 56.049862 13269.25293 57.033943 183294.65625 62.498543 2193.848145 69.070168 2759.099609 70.065369 8835.076172 71.049515 3298.887939 71.085808 330474.1875 72.081032 6459.128906 72.089012 2871.637207 74.060257 2171532.5 75.063759 5344.959961 78.252197 2711.122314 82.065392 12911.875977 83.996262 2095.344238 84.044312 3089.593506 84.080856 10425.177734 84.95977 6534.182617 85.028587 2133.678223 86.06002 5046.401367 86.096481 9826.739258 87.099709 16148.533203 88.039299 3971.543457 88.075615 10292.740234 88.112099 153186.765625 91.054504 2788.177734 97.007225 2404.996094 98.059959 46228.238281 98.096336 7687.829102 102.091354 43926.757812 103.054207 4728.897461 104.545883 2429.900391 105.069252 3148.128662 113.083115 2476.710205 114.352867 2315.428223 115.05381 5321.669434 116.070572 9929.964844 117.069702 18727.261719 121.966011 10076.788086 122.019043 23126.572266 126.054291 3273.621582 135.104187 2249.075928 143.072845 5585.575684 144.044312 6889.324707 144.065521 33721.699219 144.080643 178297.015625 144.138199 3802201.5 145.06459 11998.325195 145.101273 13844.483398 145.141617 45282.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016338410 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCCN INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10) INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338410 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338410 SCANS=5 55.018349 36874.855469 55.054695 38066.460938 56.04987 17340.767578 56.96521 72946.515625 57.033886 146245.25 58.065571 42004.613281 58.787346 5943.050781 60.044857 116386.648438 60.081181 748849.1875 69.033653 48857.976562 69.070137 162203.578125 69.073715 7203.080566 70.065353 40112.851562 70.07383 6716.325684 71.012917 6559.768555 71.049377 318156.125 72.044617 421304.34375 72.048714 14879.019531 72.05278 29736.496094 72.080994 1454510.5 72.937271 9761.161133 73.011009 14285.169922 73.028564 7446.567383 73.084366 40439.984375 74.060326 69588.476562 74.071472 9646.53418 75.09201 12385.513672 81.029114 7170.057129 81.033661 157448.640625 82.013687 11767.973633 82.065079 26349.753906 83.048874 21748.523438 84.04464 24928.890625 84.080856 69829.039062 84.959679 187903.5625 85.028435 96136.890625 85.064835 10842.558594 85.963356 9565.682617 86.060066 663698.1875 86.096451 2185032.0 86.955727 16918.375 86.963654 7594.90625 86.992561 16229.181641 87.044052 1628179.625 87.099762 65506.714844 89.107544 12846.720703 90.054947 11326.731445 91.022583 26719.53125 97.028496 13350.446289 97.520538 7830.28125 98.059921 36988.972656 98.096466 121820.40625 98.975014 10549.558594 99.043983 1112249.125 99.091812 39183.007812 99.099564 12195.09082 100.024414 61794.445312 100.047386 57064.226562 100.075508 64610.375 100.111931 174986.046875 101.012955 11971.369141 101.023613 7590.550293 101.059776 40872.90625 102.014938 9597.884766 102.969887 23358.638672 103.122841 31420.357422 104.070564 48755.359375 105.003227 16508.677734 109.028481 13882.761719 109.050819 14418.25293 110.010864 10861.520508 110.017738 82028.6875 110.059433 7591.799805 111.044357 10421.181641 112.111992 36083.144531 113.035339 10242.773438 113.070351 55134.605469 113.963448 13571.862305 114.007828 44696.207031 115.039688 7486.638672 116.996292 7879.135742 118.034859 42039.183594 118.064247 6647.992676 118.086021 10829.420898 119.000938 7098.678711 119.023575 10183.850586 120.025063 11691.65918 120.981812 6726.174805 121.965942 11356.493164 122.019135 77026.375 123.005119 12180.020508 123.013329 228792.84375 126.055321 7948.393555 127.038986 237008.15625 128.019089 130689.398438 128.070908 64291.835938 128.106903 3872109.0 129.054611 8760.648438 129.110321 177854.28125 129.138489 13503.121094 131.973999 7899.933594 132.018417 120640.1875 134.52121 14783.814453 144.06517 9598.881836 144.101837 80581.109375 145.034058 8908.863281 145.037994 12359.428711 145.049454 177052.765625 145.133484 1071159.0 146.0298 38315.839844 146.082809 51981.566406 146.09346 52775.019531 146.117477 1941919.875 146.13681 55317.039062 146.154022 48075.011719 END IONS BEGIN IONS TITLE=CCMSLIB00016338411 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCCN INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10) INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338411 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338411 SCANS=6 50.51614 1642.985718 53.039078 9100.705078 54.177376 1122.503906 55.018284 25838.617188 55.054661 61247.988281 55.934769 1901.197266 56.049862 39492.003906 56.219467 1197.502441 56.527775 1229.793823 56.763592 1228.092285 56.96524 15725.31543 57.033905 67042.507812 57.045094 1963.473877 57.057766 5979.819824 57.070297 25992.068359 58.029068 3806.359863 58.037575 1401.91748 58.065506 40662.625 58.998322 9201.693359 59.049511 13407.088867 60.044773 40856.855469 60.056046 27890.34375 60.081165 92715.03125 60.995987 1209.312378 61.010948 1316.426758 61.026058 1466.565674 61.028641 11821.275391 61.587597 1185.345093 67.05455 15676.771484 68.049683 8073.003418 68.058121 1446.39209 68.982407 13426.648438 69.033791 41098.3125 69.07016 79890.132812 70.065376 76492.398438 71.012939 2036.844727 71.049377 118135.117188 71.060371 2801.94751 71.068748 5911.38916 71.072617 1392.086182 72.044617 115557.242188 72.048683 3801.926758 72.052803 5851.226074 72.080994 525126.1875 72.937057 1980.616089 73.010826 7576.859375 73.028564 9996.338867 73.047928 2685.293457 73.064964 11147.441406 73.084251 18232.228516 74.023926 8877.84082 74.060211 53396.707031 74.096901 2325.936279 75.063438 1587.696655 75.091881 3872.155029 76.03923 5996.23291 77.008553 10151.774414 78.529213 3176.448242 79.020996 1689.997925 79.054413 10266.517578 80.034241 1793.553345 80.049599 3883.6604 80.057259 1244.564209 81.018234 2182.913086 81.033577 71634.523438 81.069916 43035.746094 81.074356 2723.251221 82.013832 25605.078125 82.065186 30515.533203 82.073158 2496.950195 83.013046 2671.237793 83.049179 51201.488281 84.011108 3170.276855 84.044418 31630.509766 84.080803 124026.601562 84.528778 3054.502197 84.534225 1831.28772 84.959709 25446.412109 84.992126 2270.885986 85.013557 1672.281738 85.028419 67696.664062 85.064796 18518.439453 85.075958 2975.844238 85.084106 9737.735352 86.02388 2030.642822 86.031479 3292.102783 86.060059 425887.4375 86.096436 427185.78125 86.992622 39708.761719 87.0186 2752.7146 87.044044 202053.921875 87.063431 3970.438965 87.080513 8835.207031 87.09967 20939.6875 88.026115 6479.893555 88.039322 21838.398438 88.075798 2416.155029 88.52684 1730.571533 88.990097 2664.57373 89.033974 1880.184326 90.054863 26344.849609 90.091255 16181.983398 90.528641 2496.040527 90.534111 1730.678955 91.053963 3690.290039 91.542313 2982.599121 92.034302 1923.947144 92.526482 2360.469727 92.531868 3788.257568 93.018478 3756.727539 93.042 1890.134277 93.069809 27210.152344 93.534203 2938.209717 93.539726 2853.323242 94.035858 1668.428223 95.034058 3879.283936 95.048866 2555.51416 96.041695 24882.982422 96.542694 3166.923828 97.007324 3033.432617 97.022247 2590.508545 97.028084 27054.019531 97.040413 1983.358643 97.064659 3328.519287 98.033241 1316.392944 98.05394 2197.078125 98.059952 50238.976562 98.096359 361455.375 98.526337 2674.917236 98.54451 2409.881592 98.550117 1615.900391 98.975105 3809.31958 99.018944 3453.686768 99.043953 392110.0 99.091972 17402.779297 99.09967 52841.25 99.534065 9099.371094 100.02433 166121.0625 100.047096 17012.369141 100.075592 104314.171875 100.111969 726235.125 100.548271 1722.634521 101.00811 9521.378906 101.024666 12141.668945 101.033859 3568.738037 101.059669 97087.226562 101.070511 2785.809326 101.078651 3675.306641 101.537071 9610.885742 102.022346 29661.791016 102.030151 2744.262695 102.054565 11793.557617 102.091614 2782.437012 102.970055 3636.240723 103.005653 14178.81543 103.023918 28737.033203 103.030777 3076.710938 103.12307 6802.085449 103.536644 2201.166504 104.024544 2437.187744 104.030472 6907.748535 104.039993 1758.537109 104.070465 45622.019531 104.10656 2585.883057 104.526421 6799.365234 104.550102 24647.498047 105.00322 116005.390625 105.021431 3481.419434 105.548317 5874.947266 106.004097 6264.377441 106.026527 2203.557129 107.00074 10419.033203 107.039848 2985.285889 108.539429 3570.521729 109.02874 8002.31543 109.040276 1755.139893 109.064522 17307.220703 110.008553 34510.789062 110.017937 7432.804199 110.05986 22419.722656 110.067268 4647.175781 110.096466 2206.231201 111.02047 1917.480347 111.028618 8324.335938 111.043526 18315.947266 111.055252 2990.445312 111.080383 21152.685547 112.074898 1745.936768 112.11203 28502.978516 112.523621 7725.594238 112.541573 2686.642334 113.033852 12435.005859 113.045586 6117.008789 113.071045 10789.966797 113.531326 6863.830078 113.555641 5890.870605 113.963249 3137.19165 114.039536 2287.525879 114.055939 2797.214844 114.09127 8938.935547 114.102661 1563.959473 115.023842 22339.703125 115.038506 7320.378418 115.049866 21405.859375 116.025101 2947.083496 116.039024 1979.719849 116.070526 55382.90625 116.106979 3319.44043 116.985558 6156.56543 117.021164 2547.672607 117.039513 49813.804688 117.04734 3152.553467 117.066422 2352.303223 117.535599 1834.336426 118.034721 119533.976562 118.065239 7446.217773 118.08606 15279.045898 118.332314 1742.442139 118.547432 5824.491211 119.018524 38024.488281 119.036285 6264.439453 120.019806 7190.330566 120.032822 3335.398926 120.047211 2299.440186 120.979935 2012.737305 121.007484 3973.222412 121.016281 102499.976562 121.02282 4057.073242 121.034523 11612.72168 121.529289 15098.136719 121.965942 11532.027344 122.019188 33722.773438 122.031517 15231.722656 122.044914 2205.781982 122.545761 2273.797852 123.00473 2987.936035 123.013474 35180.160156 123.032082 2760.142334 123.040291 10468.165039 124.031799 2976.558594 125.070641 1888.148071 126.045815 1723.758911 126.054993 8328.773438 126.091286 28794.6875 127.024536 3368.232422 127.038879 70909.570312 127.050072 21929.773438 127.075256 14391.37793 127.085785 2986.261963 127.094772 9440.994141 127.553162 14461.512695 128.019119 346129.4375 128.070541 71666.601562 128.106873 1059973.0 129.039215 6957.49707 129.05455 14919.513672 129.065659 9096.097656 129.090759 9357.571289 129.101944 6195.793945 129.110306 51613.285156 129.138351 12412.224609 130.016891 7276.03418 130.096619 1891.421875 131.001862 1836.631714 131.018768 12512.025391 131.038666 2792.918457 133.016846 3024.578369 133.034576 48350.042969 133.044907 4312.704102 133.530029 3059.497803 133.540085 21250.271484 134.034012 2173.516357 134.539078 2944.841553 134.548126 1800.37146 134.996628 7184.165039 135.031708 10875.046875 135.049866 30241.429688 136.034134 2823.259277 136.044617 28209.164062 137.029648 3601.019775 139.018143 2174.814697 139.026779 20087.046875 139.086288 10122.984375 140.070694 1876.924072 141.013794 3294.355225 142.034943 8203.632812 142.557831 3795.481934 143.019012 10661.825195 144.021942 3880.152832 144.032104 31560.734375 144.048111 21320.796875 144.065353 15392.19043 144.101868 329252.21875 144.121048 9534.566406 145.006516 3594.849121 145.034897 55914.214844 145.049545 59430.257812 145.07637 5654.113281 145.106064 54663.027344 145.133438 245421.78125 146.02951 109176.648438 146.060928 23140.523438 146.080948 60219.148438 146.092499 71441.257812 146.117493 373829.78125 146.128235 27527.15625 146.15387 92885.226562 146.16478 10144.0 147.050232 10683.926758 149.012299 2068.458984 151.034729 2169.267334 151.045105 7497.34375 154.034546 2378.561035 155.019211 10148.21582 156.061584 2508.593262 157.034332 1892.366699 158.092468 1640.233887 161.029892 8716.079102 162.04303 6827.120117 163.027435 1942.48645 163.04512 18263.880859 164.029007 6094.836426 164.040817 12104.861328 END IONS BEGIN IONS TITLE=CCMSLIB00016338412 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCCN INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10) INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338412 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338412 SCANS=7 50.473782 175573.921875 55.032455 205067.171875 60.0448 15555924.0 60.081196 21211618.0 61.810375 252161.578125 61.813038 304188.53125 67.054619 285618.0625 69.070168 24582932.0 70.073601 307193.96875 72.044624 51101640.0 73.048088 416501.25 77.677193 183802.625 78.150787 204262.140625 79.937759 197959.28125 80.693527 234881.53125 84.080574 233248.53125 86.060059 990224.75 86.096481 303097440.0 87.044075 45457824.0 87.074417 216118.84375 87.094284 524689.0625 87.099701 9435600.0 90.054802 269733.78125 96.865395 228598.296875 103.122986 5804469.5 128.106949 195611536.0 129.101761 397373.1875 129.110428 10059647.0 133.245209 233757.9375 145.13353 117745336.0 146.117538 52006396.0 146.135071 5427310.5 END IONS BEGIN IONS TITLE=CCMSLIB00016338413 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCCN INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10) INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338413 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338413 SCANS=8 55.018303 42403.964844 55.054749 22763.466797 56.049862 16819.021484 56.96521 208796.640625 57.034039 91786.09375 57.070362 19322.904297 60.044804 1125989.0 67.054718 74591.273438 67.354179 19062.818359 69.033737 22398.283203 69.070168 1592907.875 70.065544 26693.802734 70.073471 34486.449219 71.049377 439111.71875 72.044647 3490627.75 72.081055 175478.1875 73.04805 90036.796875 74.060104 20286.642578 81.033501 198531.03125 81.070114 103681.84375 82.017906 21979.910156 82.065498 16095.842773 83.049385 28122.537109 84.044785 25915.755859 84.080963 252134.484375 84.959808 148313.0625 85.028481 120910.609375 85.064903 204348.9375 86.060257 95738.609375 86.096497 18130914.0 87.080879 21548.841797 87.099724 614134.4375 91.022812 126010.9375 95.024902 16723.230469 96.941711 16939.591797 98.096138 67980.195312 99.044037 1409670.625 99.080765 26614.384766 100.047348 37117.285156 100.111969 27059.783203 101.606613 21862.341797 102.091362 94220.710938 103.122887 361616.71875 104.030777 294175.125 104.107262 131523.46875 104.125977 21218.839844 109.064819 28013.478516 111.020447 39674.410156 113.035942 156920.671875 117.038322 227581.40625 118.065102 423169.40625 119.001259 20200.322266 120.025543 78970.9375 121.966202 41056.507812 122.019516 186171.296875 123.070839 104581.960938 124.028748 20944.146484 124.49852 17128.257812 124.544136 22904.253906 126.043785 731136.4375 126.091034 24598.642578 127.038857 264661.46875 128.106964 11962789.0 129.101944 19918.099609 129.110565 585707.3125 133.017181 25936.458984 133.033234 278601.15625 133.056152 95832.835938 144.08139 45829.109375 144.102386 44532.542969 145.017166 27601.771484 145.049408 188046.265625 145.133545 7406365.0 146.041611 280627.71875 146.059998 392379.8125 146.080994 41158.027344 146.117874 73248.023438 146.137131 275512.28125 155.046524 72055.59375 160.007904 21624.923828 161.012024 33592.023438 163.027878 28697.263672 END IONS BEGIN IONS TITLE=CCMSLIB00016338414 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCCN INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10) INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338414 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338414 SCANS=9 55.054783 153358.015625 56.965397 27346.857422 57.034016 225293.921875 57.765419 27032.486328 58.065662 40259.019531 59.049461 45255.003906 60.044796 1326404.25 60.081188 4329696.5 68.982445 1027119.4375 69.033852 198610.09375 69.054878 26367.072266 69.070168 2187264.5 69.983284 146964.09375 70.065613 51810.957031 70.07357 43978.269531 71.049629 31603.550781 72.044632 4650621.5 72.081024 2069040.0 73.048096 74633.703125 73.084106 46259.5625 74.060265 160562.859375 81.033325 37761.945312 82.014275 60395.023438 82.065277 166499.96875 83.049225 180258.609375 84.080818 123616.570312 85.02832 52705.144531 86.06012 22826990.0 86.096481 26538738.0 86.992714 1343580.625 87.044083 9371916.0 87.099785 1086657.0 87.993576 138656.125 89.034103 41641.261719 97.013283 57678.578125 98.096321 206913.0 99.029129 186248.234375 99.044075 389713.625 99.092331 91804.0625 100.024101 206241.953125 100.075714 346962.21875 101.059212 32649.068359 102.021896 48141.640625 103.024551 68665.335938 103.031532 183373.90625 103.123108 533783.625 104.070625 512849.0 105.003304 1145928.75 106.003853 98545.835938 110.008698 125340.742188 112.036469 108502.3125 113.034622 54190.546875 115.023842 479783.0 115.050323 41775.371094 116.024887 50588.296875 117.039597 2633333.75 118.033798 61865.832031 118.041183 257140.5 118.086235 31984.029297 123.014229 42391.9375 124.045448 30763.751953 127.02404 177459.96875 127.038727 65823.085938 128.018997 597883.625 128.106949 21195452.0 129.10202 44306.558594 129.110474 1154715.75 133.034714 125502.445312 133.540421 44556.226562 135.039917 55263.957031 135.050186 1700459.875 136.0513 189258.6875 144.032959 29809.578125 144.102158 65282.117188 145.034592 2820323.75 145.13353 11072655.0 146.036484 292726.15625 146.080597 136075.15625 146.093002 235586.859375 146.117523 10209561.0 146.136841 702219.1875 147.049728 46451.265625 158.065567 46137.5625 159.050247 149692.3125 161.066147 58604.128906 163.030563 36651.75 163.045273 1165081.625 164.046875 182891.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016338415 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCCN INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10) INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338415 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338415 SCANS=10 53.741646 2609.794678 55.018311 21151.652344 55.054638 41118.652344 55.935009 4942.26709 56.049915 16949.033203 56.96521 37293.171875 57.033886 33635.441406 57.070374 3307.499512 58.065586 21321.681641 60.044781 172420.59375 60.047775 6423.327148 60.056004 39294.65625 60.081169 147669.6875 67.054626 14709.582031 68.049797 4881.620605 68.982414 42043.816406 69.03376 34544.785156 69.070145 276009.40625 69.983261 3504.505127 70.065514 20024.710938 70.073723 3848.549072 70.980202 6599.806641 71.013084 6022.537598 71.049377 135537.78125 72.044609 557428.25 72.080971 284528.53125 72.937256 4530.992188 73.028786 6551.293457 73.04805 13891.44043 73.064934 4066.636475 73.084305 4564.485352 74.060356 32773.777344 77.008415 4079.511475 79.054565 6624.772949 81.019341 3890.881104 81.033646 77542.0 81.070122 15296.354492 82.013794 44632.28125 82.065147 27676.121094 83.012581 4134.555176 83.049103 42287.75 84.011261 4443.32959 84.044411 23018.359375 84.08078 86587.75 84.959763 135717.421875 85.02845 55738.417969 85.064926 6862.377441 85.083969 3391.927246 85.941772 3717.722412 85.963158 7685.978027 86.023529 3654.600586 86.060074 371445.25 86.096443 3300215.75 86.955727 5182.165039 86.992622 90350.0625 87.044029 478883.9375 87.099709 93075.804688 88.039322 17238.707031 88.990143 6831.023926 90.054863 13931.273438 94.025864 3317.389404 96.530769 3744.142578 97.007599 4495.311523 97.028442 18159.404297 98.059952 32434.472656 98.09642 141397.34375 98.974876 5418.51123 99.018562 4289.577637 99.043976 447462.1875 99.091713 30525.732422 99.099754 16842.333984 100.024315 152553.390625 100.039444 4882.696289 100.047325 27169.292969 100.075623 67733.914062 100.111969 112768.382812 101.059692 107271.40625 102.021873 25102.328125 102.054665 5726.356445 102.970284 17220.523438 103.023712 8180.076172 103.122849 60878.335938 104.070648 64658.234375 105.003204 139370.609375 107.00058 20508.671875 109.050583 7341.272949 109.064796 8803.810547 110.008667 76118.21875 110.017982 13760.870117 110.060059 19702.720703 110.067528 4106.116211 111.044037 19185.150391 111.055305 17881.634766 112.111923 30441.916016 113.008453 3974.339111 113.034737 5970.456055 113.910881 3796.911865 113.963776 14916.209961 114.008064 8459.97168 115.016327 7151.532715 115.024178 28358.861328 115.039139 5282.114746 115.04995 5686.196289 116.986176 5309.979492 116.996819 4150.631836 117.03968 79157.328125 118.034576 130048.804688 119.018425 6923.432129 120.0242 4535.071777 120.032379 6668.324219 120.980797 4731.240723 121.008469 4412.608398 121.016113 25623.894531 121.966316 4343.244629 122.019417 41619.710938 123.013329 118171.875 126.091339 19160.474609 126.532532 4491.749512 127.038902 99756.992188 127.049896 17367.951172 127.075432 7494.83252 128.019104 421715.84375 128.07045 70638.679688 128.081451 39818.179688 128.106888 2444797.5 128.950348 6855.321289 129.055511 6932.18457 129.065704 7669.969238 129.110382 111899.03125 129.138504 24497.320312 130.016937 27342.710938 130.533035 4399.787598 131.019287 20109.158203 131.974503 4539.065918 132.018372 49682.734375 133.034485 7108.26709 135.031174 4586.304199 135.050049 59421.210938 136.044998 47897.410156 139.027176 5345.734863 144.031952 4949.155273 144.047714 8549.711914 144.065277 7885.242676 144.101898 201523.03125 144.112213 9505.673828 144.137833 3623.826904 145.034592 96068.109375 145.049438 90812.4375 145.105362 38486.417969 145.133469 1312296.0 146.029404 129054.554688 146.060745 12554.919922 146.071228 6236.427734 146.080963 49185.414062 146.092407 212291.25 146.117493 506697.375 146.135437 68522.210938 146.153732 30580.123047 146.16394 9524.803711 163.044678 35909.644531 164.041046 4163.692871 END IONS BEGIN IONS TITLE=CCMSLIB00016338416 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCCN INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10) INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338416 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338416 SCANS=11 55.018406 14338.583008 55.054749 108012.773438 56.050037 90468.59375 56.965279 210593.75 57.031124 21691.556641 57.033978 580691.25 57.036701 24301.279297 58.065704 76988.773438 59.04966 86562.398438 59.073429 10393.303711 60.044823 723243.5625 60.047771 26539.300781 60.081223 2501308.5 61.81081 15215.375977 67.054588 26393.445312 68.982475 334953.84375 69.033913 24886.541016 69.070206 1049658.5 69.98317 25117.134766 70.065559 125148.09375 70.073593 13961.618164 71.049477 145402.34375 72.04467 2483024.25 72.081047 1294375.75 72.085167 25830.216797 73.011009 63306.289062 73.047997 29930.341797 73.084419 23989.617188 74.024048 163169.65625 74.060326 65488.363281 74.805466 11195.173828 75.010078 20647.808594 75.044365 57105.324219 76.017639 25235.001953 77.007462 12316.537109 81.033577 73966.8125 82.01767 29955.917969 82.065269 927756.375 83.04924 749653.0625 84.01535 48680.671875 84.04467 72247.039062 84.080879 24844.578125 84.959763 168988.375 85.023582 16199.163086 85.028419 95609.03125 86.060204 485233.46875 86.096527 14763320.0 86.992737 470656.625 87.044113 5935782.0 87.094261 33425.753906 87.099731 388273.8125 87.993324 31952.304688 88.039825 14272.629883 90.015427 12502.905273 91.02285 79939.578125 96.014854 49631.410156 96.033165 63021.8125 97.01326 22011.757812 97.022964 66909.585938 98.060005 76302.445312 98.096504 79008.632812 98.975365 104052.210938 99.02903 91054.640625 99.044029 290137.84375 100.075699 1534512.125 100.11219 19774.039062 101.059715 377740.78125 101.078934 14442.681641 102.054924 30728.625 102.281235 14111.794922 102.969963 17186.890625 103.023994 13971.352539 103.122993 278146.03125 104.031242 21455.177734 104.070541 179803.453125 105.003311 443560.5 105.020271 96129.578125 105.038223 102730.15625 106.00399 51822.617188 111.020477 58565.640625 111.043983 23766.013672 112.990875 79970.867188 114.025497 61954.578125 115.007095 16186.40625 115.023758 162087.40625 116.024803 14340.469727 116.986 55297.90625 117.039673 1135095.25 117.754524 14092.746094 118.04071 129819.742188 118.086304 294420.21875 123.013321 25539.462891 126.054947 12839.269531 126.090683 23196.740234 127.023926 66965.382812 127.039223 49247.28125 128.070618 397963.96875 128.10701 11301984.0 128.985504 16343.958984 129.055069 43493.664062 129.101486 25587.230469 129.110397 544187.125 131.001648 88687.695312 133.017426 20139.304688 133.034698 104352.09375 135.050201 639133.8125 136.051315 101523.632812 144.102066 159580.046875 145.016953 51966.488281 145.034668 1117998.75 145.133591 5797289.5 146.036072 151515.140625 146.081818 252820.84375 146.093781 135745.0 146.117599 6316372.5 146.13678 345910.4375 149.012466 28410.037109 163.030045 26712.404297 163.045212 417186.375 164.046844 74492.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016338417 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCCN INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10) INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338417 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338417 SCANS=12 55.054653 22300.095703 56.049953 14759.56543 56.96524 183628.984375 57.033958 69660.484375 58.065575 47036.386719 60.041737 16882.251953 60.044807 598336.875 60.081188 747577.3125 61.048286 10199.405273 65.778992 7484.872559 68.98246 132409.84375 69.03389 48292.398438 69.070175 794079.9375 69.506485 9740.150391 69.983589 10946.59082 70.065544 12222.389648 70.073425 36021.40625 71.049385 89297.59375 72.04464 1925421.875 72.077171 19565.591797 72.080994 336510.59375 73.028938 9126.945312 73.048058 21511.052734 73.065002 14459.845703 74.060226 40887.085938 81.033501 47264.542969 82.013931 9704.145508 82.065247 23076.660156 83.025612 12458.099609 83.049263 44269.660156 84.044289 52397.132812 84.080795 88218.492188 84.959785 405638.625 85.02845 75591.359375 85.963127 47890.070312 86.060181 230201.859375 86.096489 10550531.0 86.955566 37564.5625 86.992653 168008.9375 87.044083 1674072.75 87.094254 27231.234375 87.099709 428436.375 87.993774 10796.923828 88.038841 9220.229492 91.023155 17168.792969 92.030495 17258.447266 94.586044 8738.532227 97.028351 16399.398438 98.060028 20530.787109 98.096481 71203.539062 98.975311 102304.679688 99.029297 17207.128906 99.044037 363582.71875 100.023979 42255.179688 100.047134 13295.952148 100.075729 245726.671875 100.112144 17926.292969 100.990913 15190.189453 101.079147 21940.59375 102.05481 48428.867188 102.970009 20429.791016 103.122993 181967.625 104.070366 41170.816406 105.003304 198328.328125 106.004189 23648.433594 110.059799 16524.041016 111.044197 16855.21875 114.999031 10813.273438 115.023964 67322.695312 116.985855 51172.949219 117.039635 424922.78125 118.040825 44915.46875 119.001328 21100.398438 119.01886 12209.541992 121.007767 13248.256836 121.016281 13236.091797 123.013397 40603.3125 127.023613 21339.027344 127.039024 74468.0 128.018936 90613.804688 128.070602 65628.171875 128.106964 6684534.0 129.101532 13604.935547 129.110443 375875.125 131.055237 39104.136719 132.018463 9280.411133 133.034058 22639.658203 134.996552 13147.525391 135.050156 253168.65625 135.52153 9098.919922 136.052368 32762.900391 144.065735 13336.782227 144.102097 60789.585938 145.034515 395279.3125 145.049271 53891.65625 145.13353 3899970.0 146.036438 75256.0625 146.081482 67139.46875 146.117584 1582863.125 146.13533 181351.328125 149.066116 13465.532227 158.040619 12958.880859 163.028305 11991.708984 163.030701 13954.09375 163.045074 170914.859375 164.046341 16798.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016338418 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCCN INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10) INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338418 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338418 SCANS=13 53.441704 4455.553223 54.235722 3742.124023 55.018314 26422.007812 55.054749 55216.636719 56.047649 4803.195312 56.050056 32316.869141 56.222797 4452.085449 56.965271 38283.570312 57.034008 117863.914062 57.057934 4753.128418 58.065563 169692.703125 58.068256 8453.84668 58.99807 4617.057129 59.049629 23561.556641 60.044796 142142.96875 60.05608 37750.425781 60.081196 491912.65625 61.028893 21033.884766 61.047695 4544.328613 67.05468 21926.355469 67.40361 4574.325195 68.04982 8732.456055 68.982407 38352.878906 69.033783 587448.0 69.070168 208147.046875 69.073814 8875.790039 70.065414 967659.875 71.013039 4929.66748 71.049377 113984.289062 71.062553 5606.151367 71.068779 80921.773438 72.044632 554893.1875 72.081024 333413.5625 73.028961 9316.550781 73.084366 9633.849609 74.060249 51164.050781 74.071335 7150.26709 75.889183 5266.144043 77.008827 7317.412109 81.033638 70357.695312 81.07 26768.261719 82.013596 58464.003906 82.065239 31722.931641 83.049187 50668.449219 84.04438 8044.056641 84.080864 776165.3125 84.959755 78045.453125 84.991653 5823.040039 85.013565 8221.71875 85.028404 101322.75 85.065079 12404.875977 85.076424 18532.208984 85.084183 88672.976562 86.060112 5328237.5 86.096481 2261122.75 86.992554 73952.828125 87.044083 1101531.625 87.099754 74780.359375 88.039352 7849.646973 88.075691 7695.666992 90.054909 275504.46875 95.034019 6323.395996 96.042091 25204.271484 97.028526 33899.605469 98.060188 29936.505859 98.071205 8008.56543 98.096405 149309.28125 99.044006 362637.71875 99.054695 10954.158203 99.091782 40053.996094 99.099586 23891.378906 99.533897 9149.296875 100.024307 160465.25 100.047134 8795.179688 100.075668 225885.359375 100.09436 5567.488281 100.112076 30427.064453 100.462524 5686.260742 100.990982 5476.627441 101.059715 101094.265625 102.022148 28317.894531 102.054756 11094.741211 102.970116 5623.912109 103.006081 5885.183594 103.023842 44438.371094 103.122864 38015.203125 104.070557 407650.90625 105.003281 83173.648438 107.00106 8281.303711 108.081024 7653.1875 109.028801 10103.719727 110.008629 81883.945312 110.060226 8372.080078 111.055389 10447.947266 112.075378 5798.09082 113.035713 10267.0 115.353378 4820.080566 116.070763 8487.648438 116.996887 5909.435547 117.039383 41909.363281 118.034706 106084.460938 118.04245 7467.383301 118.06514 8937.554688 118.086075 21248.9375 119.019173 22826.917969 120.033043 8987.852539 121.016281 26958.361328 121.034622 12344.650391 121.528831 6847.980469 121.96566 6417.11084 122.019279 33265.601562 123.013573 9764.482422 126.043312 6837.247559 126.054497 6990.897949 126.09169 6213.885254 127.038971 79484.132812 127.087212 8952.775391 128.019196 441989.375 128.070557 1686569.75 128.106934 2342453.25 129.039322 8805.743164 129.054565 10772.879883 129.065887 8766.999023 129.101761 11573.521484 129.110306 112255.59375 131.018997 19787.103516 131.054413 6711.138672 133.034195 11497.904297 134.520737 7267.440918 135.050125 25945.824219 136.044769 38425.667969 137.012405 6483.335449 141.050735 6116.068359 144.101929 688370.625 144.138535 36283.621094 145.006271 7709.904785 145.017273 6427.648926 145.034576 72260.976562 145.049362 59471.828125 145.096664 41108.066406 145.106857 116270.195312 145.133499 980633.6875 146.029434 104833.09375 146.038773 5390.11377 146.060181 24869.554688 146.080933 52151.214844 146.09259 223389.234375 146.117523 1175525.5 146.136917 48629.3125 147.049957 40820.921875 163.026993 7343.899414 163.045517 32502.810547 164.022324 7651.645996 END IONS BEGIN IONS TITLE=CCMSLIB00016338419 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C4:0 (delta mass:70.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338419 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338419 SCANS=14 74.254219 0.0 74.254829 0.0 74.255432 0.0 76.03479 0.0 76.035423 0.0 76.036049 0.0 76.039825 18176.9375 76.043495 0.0 76.044121 0.0 76.044754 0.0 82.024338 0.0 82.025047 0.0 82.025749 0.0 82.029274 3047.689209 82.032829 0.0 82.033539 0.0 82.034241 0.0 82.059616 0.0 82.060326 0.0 82.061028 0.0 82.065964 26085.339844 82.070152 0.0 82.070862 0.0 82.071564 0.0 83.045647 0.0 83.046364 0.0 83.047081 0.0 83.049957 2250.759521 83.052818 0.0 83.053535 0.0 83.054253 0.0 84.075912 0.0 84.076645 0.0 84.07737 0.0 84.081764 9935.612305 84.085403 0.0 84.086136 0.0 84.086868 0.0 86.02729 0.0 86.028046 0.0 86.028801 0.0 86.03183 1831.043823 86.034859 0.0 86.035614 0.0 86.036369 0.0 86.05378 0.0 86.054543 0.0 86.055298 0.0 86.0606 76602.328125 86.065926 0.0 86.066681 0.0 86.067436 0.0 87.037437 0.0 87.038208 0.0 87.038979 0.0 87.044373 84865.90625 87.050499 0.0 87.05127 0.0 87.05204 0.0 88.034866 0.0 88.035652 0.0 88.03643 0.0 88.039566 2563.816162 88.043465 0.0 88.04425 0.0 88.045036 0.0 90.047852 0.0 90.04866 0.0 90.049469 0.0 90.055145 59921.160156 90.060822 0.0 90.06163 0.0 90.062439 0.0 90.942802 0.0 90.943626 0.0 90.94445 0.0 90.947739 3338.511475 90.951813 0.0 90.952637 0.0 90.953461 0.0 98.053665 0.0 98.054588 0.0 98.055511 0.0 98.060112 2571.384033 98.063789 0.0 98.064713 0.0 98.065628 0.0 99.458344 0.0 99.459282 0.0 99.46022 0.0 99.463989 1925.322754 99.467751 0.0 99.468689 0.0 99.469627 0.0 100.032852 0.0 100.033798 0.0 100.034752 0.0 100.040443 6951.154297 100.045189 0.0 100.046143 0.0 100.047089 0.0 100.064178 0.0 100.065125 0.0 100.066078 0.0 100.067024 0.0 100.067978 0.0 100.068924 0.0 100.076485 215472.4375 100.083168 3512.41626 100.086014 0.0 100.086967 0.0 100.087914 0.0 100.105965 0.0 100.106918 0.0 100.107864 0.0 100.112617 3342.411133 100.116409 0.0 100.117363 0.0 100.118309 0.0 100.844414 0.0 100.845375 0.0 100.846336 0.0 100.850174 1735.017334 100.854019 0.0 100.85498 0.0 100.855942 0.0 101.053185 0.0 101.054146 0.0 101.055107 0.0 101.059929 3834.376953 101.064743 0.0 101.065704 0.0 101.066666 0.0 102.025635 0.0 102.026611 0.0 102.027588 0.0 102.031502 1831.883301 102.03537 0.0 102.036346 0.0 102.037323 0.0 104.062424 0.0 104.063431 0.0 104.064438 0.0 104.07048 24223.814453 104.077553 0.0 104.07856 0.0 104.079567 0.0 105.013412 0.0 105.014435 0.0 105.015457 0.0 105.020561 3445.367432 105.025635 0.0 105.026657 0.0 105.027679 0.0 110.052757 0.0 110.053848 0.0 110.054947 0.0 110.060425 7666.17627 110.065895 0.0 110.066986 0.0 110.068085 0.0 111.037239 0.0 111.038353 0.0 111.039459 0.0 111.045013 7001.740723 111.050552 0.0 111.051666 0.0 111.052773 0.0 112.104774 0.0 112.105896 0.0 112.107025 0.0 112.112656 2935.583008 112.119408 1986.889771 112.123909 0.0 112.125031 0.0 112.12616 0.0 113.029167 0.0 113.030304 0.0 113.031448 0.0 113.036003 2260.655273 113.040558 0.0 113.041702 0.0 113.042839 0.0 113.955811 0.0 113.956963 0.0 113.958115 0.0 113.96389 3552.544434 113.969658 0.0 113.97081 0.0 113.971962 0.0 114.019302 0.0 114.020454 0.0 114.021606 0.0 114.02623 2160.798096 114.030838 0.0 114.03199 0.0 114.03315 0.0 116.024773 0.0 116.025963 0.0 116.027145 0.0 116.031891 1750.159058 116.03653 0.0 116.037712 0.0 116.038895 0.0 118.957397 0.0 118.958633 0.0 118.959862 0.0 118.967247 22238.197266 118.974716 0.0 118.975945 0.0 118.977173 0.0 119.570259 0.0 119.571495 0.0 119.572739 0.0 119.577698 1870.460938 119.582657 0.0 119.5839 0.0 119.585136 0.0 119.965622 0.0 119.966866 0.0 119.968109 0.0 119.975594 4528.856934 119.981796 0.0 119.98304 0.0 119.984291 0.0 124.493233 0.0 124.494553 0.0 124.495872 0.0 124.501144 1862.747192 124.506401 0.0 124.507721 0.0 124.509041 0.0 126.034462 0.0 126.035805 0.0 126.037148 0.0 126.043861 3609.151611 126.05056 0.0 126.051903 0.0 126.053246 0.0 128.008789 0.0 128.010162 0.0 128.011536 0.0 128.019791 9689.44043 128.026657 0.0 128.034897 11345.09082 128.041763 0.0 128.043137 0.0 128.04451 0.0 128.058258 0.0 128.059631 0.0 128.061005 0.0 128.070633 84486.148438 128.080261 4899.363281 128.088516 0.0 128.08989 0.0 128.091263 0.0 128.098145 0.0 128.099518 0.0 128.100891 0.0 128.107758 2587.241455 128.113266 0.0 128.114639 0.0 128.116013 0.0 129.04538 0.0 129.046768 0.0 129.048157 0.0 129.055115 7021.190918 129.06485 1765.331299 129.071777 0.0 129.073181 0.0 129.07457 0.0 131.97258 0.0 131.974014 0.0 131.975449 0.0 131.981201 1987.81189 131.986954 0.0 131.988388 0.0 131.989822 0.0 145.293564 0.0 145.295227 0.0 145.29689 0.0 145.303528 1803.085449 145.310165 0.0 145.311829 0.0 145.313492 0.0 146.01889 0.0 146.020569 0.0 146.022247 0.0 146.028931 2321.171143 146.035629 0.0 146.037308 0.0 146.038986 0.0 146.047348 0.0 146.049026 0.0 146.050705 0.0 146.060745 21749.646484 146.080841 229970.296875 146.09256 69003.179688 146.102631 0.0 146.104309 0.0 146.105988 0.0 146.117706 120627.59375 146.127747 3764.134766 146.134491 0.0 146.136154 0.0 146.137833 0.0 146.139511 0.0 146.14119 0.0 146.142868 0.0 146.144547 0.0 146.154602 13953.387695 146.164612 2407.860107 146.17131 0.0 146.172989 0.0 146.174667 0.0 147.170441 0.0 147.172134 0.0 147.173828 0.0 147.180603 1927.150024 147.187378 0.0 147.189072 0.0 147.190765 0.0 166.663239 0.0 166.665283 0.0 166.667328 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338420 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C4:0 (delta mass:70.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338420 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338420 SCANS=15 50.574753 1584.721436 55.9352 12309.617188 56.942947 4673.359375 59.733215 2008.136108 60.081451 2662.543213 67.013412 1577.378418 68.861679 2415.736328 69.166992 1620.601318 71.049873 8904.070312 72.053055 5700.881836 72.08152 4072.252686 72.85952 1739.06604 72.937729 5807.669434 76.039948 16954.095703 81.034081 2528.654541 82.065643 1952.747192 83.04924 3059.689941 84.044968 3457.751465 84.08149 4202.869141 85.02887 2137.615234 86.060577 4921.701172 87.04467 6231.338867 88.204895 1927.636353 90.948044 13757.388672 91.054932 4429.757812 94.471771 1999.92334 98.060127 2437.917725 99.044571 5926.007812 100.022499 3153.208984 100.047829 22803.429688 100.076027 11830.261719 100.112556 3525.80249 103.210579 1811.262085 108.958588 6771.989746 111.044601 2823.262207 116.952057 2914.698242 118.065254 38510.933594 118.086479 3049.723633 118.942719 2372.221436 118.967422 10547.124023 119.974861 2040.658569 123.945953 1782.19043 128.042725 5537.341309 128.070602 4537.018066 129.055206 2056.0 134.963058 2892.661865 135.956314 3354.822266 136.953369 4983.616699 146.06015 104172.992188 146.081055 10728.761719 146.117508 6688.580078 147.044296 2282.716797 END IONS BEGIN IONS TITLE=CCMSLIB00016338421 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C4:0 (delta mass:70.0419) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338421 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338421 SCANS=16 53.002731 25852.132812 54.010609 3842.040527 55.01844 16635.279297 55.054794 71413.609375 55.934967 3418.006836 56.050117 16107.013672 56.219597 3584.268555 56.441406 3793.803467 56.96534 6068.820312 57.0341 37926.542969 57.070564 6041.806152 58.065643 24949.431641 58.995605 5592.568359 59.049862 4459.647949 61.011154 76779.25 63.539471 4568.610352 67.054611 5867.003418 67.943893 3784.689941 69.033958 55931.863281 69.07032 7144.580566 70.037292 39832.46875 70.065536 3725.467529 71.049538 1648311.0 71.085899 6763.893066 72.044823 8487.523438 72.052773 40969.4375 72.081146 371069.28125 72.937378 6477.489258 73.010971 17119.873047 73.065353 6194.499512 74.096863 6407.815918 76.039627 4151063.75 77.042915 42181.144531 79.054665 6316.049805 81.033699 23938.982422 81.070145 67446.617188 82.065079 6290.102051 83.049393 22134.957031 83.085732 7198.331055 84.044655 48856.128906 84.081024 59829.652344 85.02861 165530.984375 85.065002 67388.273438 86.031792 9831.874023 86.054893 6110.250488 86.060196 173821.25 86.096626 29223.115234 87.026672 6610.795898 87.04422 63987.394531 87.063614 4732.248535 90.055061 16648.056641 91.054359 111794.0 95.012695 4793.669922 97.028008 4809.95752 99.044121 63184.675781 99.080322 15578.210938 99.099556 8278.234375 100.021339 5191.557129 100.075737 151164.90625 100.11216 1154549.5 101.005661 14267.245117 101.017052 5101.196777 101.060028 12364.679688 101.078407 5001.459473 101.109238 6061.59375 101.115456 120547.179688 104.070587 32923.078125 109.06472 9639.863281 113.96386 7090.525879 116.952423 4886.372559 117.069321 4575.812012 117.959305 5051.891113 118.065376 54438.703125 118.967514 69939.710938 119.016457 47317.914062 119.049309 165566.203125 119.975594 19066.177734 121.029205 4372.563965 122.019669 28949.449219 123.964546 5248.440918 126.091713 6257.811523 127.0392 7619.330078 127.075439 21835.878906 127.085869 8211.056641 127.094925 199774.0 128.070633 152065.09375 128.096939 17305.447266 128.107224 32697.175781 129.07373 4236.705078 129.114746 19104.480469 130.050003 53471.527344 130.086273 4900.391113 131.974823 7677.606445 141.163971 5967.975586 145.049667 27140.197266 145.105865 44572.890625 145.170807 7140.212891 146.060333 204523.453125 146.081238 110366.882812 146.093124 15152.030273 146.117706 177801.0 147.044525 118357.484375 147.055481 36096.730469 147.080719 13679.932617 147.091782 263918.96875 161.260269 3627.420166 END IONS BEGIN IONS TITLE=CCMSLIB00016338422 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C4:0 (delta mass:70.0419) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338422 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338422 SCANS=17 53.002804 24600.855469 54.010532 5965.273438 55.018456 8679.007812 55.054783 120986.375 56.049999 9912.302734 56.058128 8929.115234 56.965302 4400.097168 57.034027 28468.71875 57.070492 11503.832031 58.065674 8755.446289 60.045231 4898.884766 61.011143 430816.5625 67.054581 5996.514648 69.033867 141426.65625 69.070259 5307.282715 70.037254 129951.28125 71.049522 1860760.25 71.08593 5277.886719 72.044762 5376.151855 72.052788 45406.1875 72.081131 331669.71875 73.010979 75305.359375 73.065147 7770.012695 73.084579 6038.227539 74.097038 6912.222656 74.3759 4462.17041 76.039612 4709564.5 77.03653 7383.71875 77.042992 51468.933594 79.054474 23405.625 81.000877 4406.904785 81.03376 62008.203125 81.070107 118944.085938 82.073524 20391.246094 83.049477 19684.402344 83.085922 32106.814453 84.044601 139796.890625 84.08123 50177.523438 85.02858 119769.945312 85.064995 164071.25 86.031647 5323.065918 86.060272 100140.0625 86.068016 8173.650391 86.096619 18516.939453 87.026443 26266.097656 87.044235 211182.359375 91.054352 24911.3125 99.043961 35268.652344 99.063049 6793.464355 99.080688 8525.953125 100.021439 6124.161133 100.075829 105451.070312 100.112144 117799.609375 101.005608 82364.476562 101.060127 5375.174805 101.070923 21024.179688 101.115715 9997.316406 104.070724 215037.0 105.037163 6931.577637 105.069588 4751.842285 109.064949 18168.417969 111.043999 5967.902832 114.065468 5138.441895 118.065178 47706.925781 118.967911 17937.876953 119.016266 218870.4375 119.048943 37487.84375 119.084953 5021.853516 120.981834 3812.501709 121.965958 5098.165039 122.019409 27139.207031 122.607368 4494.432129 126.091415 5072.994629 127.058754 7073.595703 127.075371 59921.082031 127.095016 97413.828125 128.070572 110911.523438 128.079025 8283.101562 130.049988 125329.609375 130.0867 9738.4375 141.163284 6070.189453 145.050034 4772.289551 145.105316 29459.689453 146.060303 210551.765625 146.081177 122664.40625 146.092712 100736.757812 146.10553 7754.691895 146.117432 38527.75 146.154282 5488.448242 147.04631 47130.316406 147.054718 10489.454102 147.076889 8656.242188 147.092545 6332.475098 167.860703 4506.328125 169.499557 4076.973145 END IONS BEGIN IONS TITLE=CCMSLIB00016338423 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C4:0 (delta mass:70.042) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338423 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338423 SCANS=18 50.009441 1873.116699 53.002914 1686.143555 56.05027 2836.099121 58.41497 1865.778931 60.081516 2861.495605 64.168533 2064.519287 64.330399 2065.304199 71.049759 107271.773438 72.081268 9924.011719 76.039917 209004.59375 78.997475 2882.557129 81.033974 4271.481934 82.065468 3952.498291 83.049553 4746.938965 84.04496 2061.760498 86.060425 3344.749023 86.096786 4438.465332 87.044365 14717.246094 91.054626 3790.401123 97.008018 3883.412842 99.90844 2147.274658 100.047745 2527.375244 100.07605 7670.064941 100.112572 8104.289062 110.06031 2606.208984 111.044304 3635.010742 118.0653 26459.041016 118.967674 14546.161133 119.97628 1708.056396 122.01944 12475.550781 123.003258 2602.852539 123.022682 12648.301758 128.070465 8997.018555 129.054886 2099.509766 146.060165 50240.882812 146.080994 11202.541992 146.0914 2743.507812 146.117081 8392.21582 END IONS BEGIN IONS TITLE=CCMSLIB00016338424 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C4:0 (delta mass:70.042) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338424 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338424 SCANS=19 53.002785 20816.277344 55.018333 6879.044922 55.054771 115524.992188 56.049992 5910.223145 56.058147 4203.523438 56.965408 5150.902832 57.034046 21276.126953 57.070396 18966.037109 58.065659 4037.2229 59.60788 2548.31543 60.044834 3804.377686 61.011112 13212.770508 63.834545 2594.876709 66.052635 3092.946289 67.054634 13244.964844 69.033897 39696.449219 69.070259 12415.661133 70.037285 22292.429688 71.049484 1190676.25 71.085762 2776.265381 72.044632 14244.606445 72.052925 21382.333984 72.0811 250502.734375 73.084358 3301.912598 74.096649 5901.735352 76.039574 3031215.25 77.0429 30863.441406 79.054482 13757.813477 81.03363 26527.425781 81.065598 5586.434082 81.070084 130230.945312 82.07325 12752.352539 83.049149 23473.626953 83.085602 33072.746094 84.04454 63598.003906 84.080856 15047.056641 85.02845 16337.638672 85.064926 140315.640625 86.060188 118636.71875 86.068459 14384.145508 86.096672 33181.195312 87.026421 13031.417969 87.044083 18187.751953 91.05442 42628.332031 99.04406 16041.573242 99.063393 4367.941406 99.080597 7323.102539 100.021423 15823.461914 100.075722 153264.984375 100.112144 178216.125 101.079056 4381.272461 101.115379 17295.285156 102.055099 3396.601318 103.053993 3060.320312 103.075554 4358.989258 104.063766 5516.850586 104.070633 104969.484375 105.069923 3197.63501 109.064774 14610.324219 112.529457 2799.846191 115.075279 3778.338379 117.069862 14406.355469 118.057343 5242.242676 118.06514 88409.617188 118.967407 19871.484375 119.016205 5772.782715 119.049026 21309.136719 119.068359 4429.189941 119.085724 5818.707031 122.019257 27153.675781 123.96489 3198.921631 125.526642 3095.125488 127.075432 53026.902344 127.094856 59192.539062 128.049881 41277.003906 128.070648 202017.78125 128.097534 3642.038574 128.106949 15681.358398 129.073761 4395.55957 130.049835 46293.894531 130.086914 5433.426758 136.934753 3059.628418 141.163376 4588.850586 145.04921 3944.654785 145.065201 5884.536621 145.075546 4263.46875 145.086044 4026.795166 145.105881 29635.529297 146.06012 541449.875 146.080963 100471.148438 146.092545 45421.699219 146.117554 13596.75293 147.044205 22405.40625 147.055115 21943.759766 147.064178 19817.847656 147.080231 14590.758789 147.09201 14411.939453 147.116928 4390.734863 END IONS BEGIN IONS TITLE=CCMSLIB00016338425 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C4:0 (delta mass:70.042) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338425 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338425 SCANS=20 54.00872 2465.656494 56.897499 2837.457275 68.377243 2921.933105 68.671761 2529.668457 68.682518 3198.584717 71.049957 15671.825195 76.040085 23066.519531 76.205368 2996.080566 80.7304 2549.807861 83.705826 3011.914062 100.047882 4413.188477 102.410919 2964.480469 107.460678 2715.75415 118.065178 5503.915527 118.086327 5235.780762 146.060455 4691.871582 154.661469 2743.861084 END IONS BEGIN IONS TITLE=CCMSLIB00016338426 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C4:0 (delta mass:70.042) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338426 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338426 SCANS=21 50.890446 2039.803711 53.759941 1832.049927 68.901131 2161.721924 71.050049 5983.130859 76.040115 7675.408691 94.036659 1675.021973 100.076683 2099.818359 118.065575 3936.779785 118.086372 2079.458252 146.059845 3257.568359 146.117691 2597.383057 END IONS BEGIN IONS TITLE=CCMSLIB00016338427 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C4:0 (delta mass:70.042) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338427 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338427 SCANS=22 68.797958 3181.496826 68.973396 2186.820068 71.049988 12951.995117 72.813568 2062.512451 76.03997 22603.994141 82.382248 2228.502197 102.126465 2175.039795 110.325806 2136.110596 117.0802 2101.444336 118.065125 3151.850586 118.086555 2715.830811 128.042725 3009.77832 142.00383 2008.24585 146.060394 4130.248535 164.096268 2249.506836 END IONS BEGIN IONS TITLE=CCMSLIB00016338428 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C4:0 (delta mass:70.042) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338428 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338428 SCANS=23 61.390221 1722.782715 69.230019 3745.826416 71.04995 7569.978516 76.040077 14401.072266 94.003693 2153.596436 102.374092 1746.214355 104.169266 1922.102539 118.086494 2135.114746 146.060669 2102.025879 147.144928 2079.140381 148.389053 1905.233032 157.553696 1710.0802 END IONS BEGIN IONS TITLE=CCMSLIB00016338429 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C4:0 (delta mass:70.042) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338429 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338429 SCANS=24 55.081482 2059.741943 57.693481 1618.562256 62.363651 1707.428345 68.135353 2052.501709 71.049774 3687.529297 76.04007 8933.401367 118.06517 5269.606445 146.059998 3160.272705 END IONS BEGIN IONS TITLE=CCMSLIB00016338430 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C4:0 (delta mass:70.042) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338430 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338430 SCANS=25 50.7146 2455.881104 67.441833 2946.15625 68.379448 6621.828125 68.382881 4755.320312 70.031525 2508.926514 71.049957 18951.769531 76.040047 25574.478516 110.245964 2840.805664 118.065109 4270.53125 118.08651 3345.293701 END IONS BEGIN IONS TITLE=CCMSLIB00016338431 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C4:0 (delta mass:70.042) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338431 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338431 SCANS=26 68.930077 2694.727539 71.049927 7260.256836 75.894775 1903.332642 76.040016 16675.576172 93.897621 1819.462524 99.044548 2479.069336 100.047943 4645.456543 118.065491 5476.428711 118.08683 3164.343994 123.94632 2151.689941 146.060257 5301.833008 146.082275 2141.697266 153.957001 1817.288208 END IONS BEGIN IONS TITLE=CCMSLIB00016338432 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C4:0 (delta mass:70.0421) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338432 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338432 SCANS=27 62.313019 2215.54834 69.286118 2051.266357 71.04985 4242.367676 72.081444 2909.504883 76.040024 7405.310547 83.329559 2190.855957 84.603172 1573.828247 118.086555 2796.826172 END IONS BEGIN IONS TITLE=CCMSLIB00016338433 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C4:0 (delta mass:70.0421) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338433 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338433 SCANS=28 55.92487 1609.164551 59.15345 1711.947632 71.049957 6303.675781 76.040199 10993.766602 88.943611 1738.507568 91.213028 1887.032593 109.45166 1713.749878 110.704857 1770.932739 118.065544 2786.266602 118.087181 2728.625244 END IONS BEGIN IONS TITLE=CCMSLIB00016338434 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C4:0 (delta mass:70.0421) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338434 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338434 SCANS=29 52.469803 1991.098389 55.406029 1832.32666 58.613811 1582.056641 71.049896 10993.121094 76.040031 13258.773438 98.275116 1827.336182 118.065521 3002.719971 118.086334 2533.494385 119.534393 1798.569946 127.448135 1787.713623 END IONS BEGIN IONS TITLE=CCMSLIB00016338435 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C4:0 (delta mass:70.0421) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338435 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338435 SCANS=30 50.648869 1787.28064 53.002792 13015.668945 54.010567 2563.178711 54.99313 1755.538574 55.018417 2664.316162 56.965347 8312.205078 58.065693 9863.010742 58.995537 2003.856567 60.081329 2181.929932 64.317955 2196.32666 71.033089 2684.660645 71.036865 3412.568115 71.041458 12830.592773 71.049545 1750033.625 71.060196 5128.841797 71.403168 2117.430176 72.081139 137080.421875 72.085175 5396.690918 74.096832 4516.312012 75.092087 11944.603516 76.020866 4796.729492 76.025375 6828.437988 76.030594 27909.726562 76.032707 26281.822266 76.036293 61777.472656 76.039627 3829297.0 76.04689 15081.878906 76.048759 20968.714844 76.051476 11005.921875 76.056381 5843.272949 76.122864 2106.514648 76.998589 2269.273926 79.021477 58498.007812 80.049774 2631.38208 81.033745 7308.464355 81.571983 2299.248779 81.576141 5882.245605 83.049477 3903.462158 84.080765 3117.090332 86.00351 4500.86084 87.735802 2918.305664 90.483032 4060.920898 97.99469 7810.427246 99.488098 14969.807617 100.0215 14939.506836 100.04731 3380.318359 100.075813 37714.265625 100.112213 17163.191406 105.000702 3182.548584 105.011635 4008.930176 107.000015 41946.128906 107.501236 2745.530762 108.49353 23632.335938 110.059998 8514.250977 111.044266 7106.530762 112.112282 33328.871094 112.990776 2609.986572 114.016441 6466.066895 116.005348 31822.080078 117.498932 2698.486816 118.065338 5660.988281 118.086082 2948.991699 124.73642 2621.681396 126.034927 1971.636597 128.042206 2448.552246 128.070633 31199.324219 129.05481 5571.666504 129.138733 25088.232422 131.001358 21264.097656 146.027206 6190.581055 146.060211 10050.116211 146.08139 42376.464844 146.117905 5235.053711 146.137604 2278.037109 146.165222 24634.705078 149.012482 20915.173828 153.992508 2634.241455 159.630844 2412.880371 164.657455 2450.491455 END IONS BEGIN IONS TITLE=CCMSLIB00016338436 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C4:0 (delta mass:70.0422) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338436 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338436 SCANS=31 50.2062 1762.470459 56.815895 1810.63916 64.681549 1766.044556 68.85321 1810.808594 71.049843 4755.166504 76.040131 11879.251953 104.585472 1756.774292 118.065918 1732.897705 118.086739 2504.00708 124.043144 1909.053223 146.060699 2837.919434 END IONS BEGIN IONS TITLE=CCMSLIB00016338437 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C4:0 (delta mass:70.0422) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338437 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338437 SCANS=32 62.71191 1482.960571 63.565613 1887.893921 69.037415 2666.937744 71.050034 5991.114258 76.040176 13055.174805 76.333603 2001.009277 100.04863 2477.076172 118.065773 3556.75293 126.80542 1761.930908 146.059723 2047.998047 146.08107 2102.798584 END IONS BEGIN IONS TITLE=CCMSLIB00016338438 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C4:0 (delta mass:70.0422) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338438 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338438 SCANS=33 56.050282 2084.145752 56.557163 1742.008423 58.277645 1700.851074 71.050018 4015.94458 76.040062 9380.469727 82.571838 1710.020874 84.195351 1823.181763 100.048103 4934.233887 102.323021 1767.560303 118.06575 4040.174805 146.060379 6690.089355 END IONS BEGIN IONS TITLE=CCMSLIB00016338439 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C4:0 (delta mass:70.0422) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338439 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338439 SCANS=34 56.049828 601.593994 58.065674 740.163696 63.73793 468.816742 72.044624 690.949402 72.081177 2649.860596 74.060379 692.33606 76.039764 585.918274 81.033424 864.989868 82.06546 981.773621 83.013214 2760.552002 83.049454 625.252747 84.044693 5203.647461 84.080864 2712.583984 86.060013 3431.400635 87.044113 1147.390869 91.054459 2273.88916 93.024292 464.476898 100.07563 3441.346191 100.11219 6038.76709 101.060051 755.420898 102.055069 1236.613525 105.070221 2227.196777 109.250755 485.031494 110.060539 804.33905 116.071106 897.941101 118.065285 4072.784668 119.069061 494.625214 119.085693 868.402649 122.533768 535.064697 123.964714 2101.344971 124.015129 771.90564 128.070663 3024.860107 129.070404 2910.500977 130.050522 5169.493164 130.086945 621.312256 146.060501 7727.432617 146.081329 3304.170654 146.118179 859.874756 147.04483 2442.905518 147.055908 4593.10498 147.064285 663.339844 147.081146 10941.756836 147.092209 1187.75769 147.117584 879.222534 END IONS BEGIN IONS TITLE=CCMSLIB00016338440 PEPMASS=146.082 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C4:0 (delta mass:70.0423) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338440 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338440 SCANS=35 53.896172 1992.688721 56.589153 1873.981934 57.799217 1701.570923 59.986973 1746.219482 61.772602 1837.448608 62.294712 2205.74292 68.39682 4166.615723 71.050056 7385.500488 72.053566 2395.842529 76.040169 13416.338867 100.048355 4261.13916 105.122673 1900.877686 117.133774 2037.706055 118.086792 5308.320312 146.060226 2869.859863 146.081604 3476.535889 END IONS BEGIN IONS TITLE=CCMSLIB00016338441 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C2:0 (delta mass:42.0101) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10) INCHIAUX=JJIHLJJYMXLCOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338441 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338441 SCANS=36 58.948853 1918.220093 60.045483 93650.789062 65.194092 1498.070068 70.029694 8467.158203 70.105942 1553.962769 71.213257 1586.08606 74.02462 10335.049805 84.045288 8848.541992 85.357536 2288.137695 88.040215 311110.5625 88.076408 15446.75293 89.043556 7812.136719 90.072334 1999.57251 93.034348 2111.279541 101.872452 1676.998535 102.055771 29833.533203 102.092239 2445.275879 102.259804 1672.294312 106.050636 234469.375 107.054329 4016.820068 121.028984 21978.427734 123.964844 10330.40332 124.85939 1847.402832 130.050308 21917.164062 130.086899 1951.586792 131.03418 9108.488281 132.75502 1824.154663 140.935654 1938.700928 148.060852 18048.730469 148.09726 13557.459961 149.023895 259506.65625 149.059875 8744.654297 214.844421 1979.166138 217.567413 1893.729126 249.478363 1898.701294 END IONS BEGIN IONS TITLE=CCMSLIB00016338442 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0101) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338442 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338442 SCANS=37 61.458996 4854.506348 66.781281 5395.654785 67.015549 15045.207031 69.345123 5921.074707 71.04921 9841.724609 71.087082 5974.179688 71.911514 5477.325684 72.937073 15499.180664 79.054131 9755.141602 81.069977 9573.272461 84.014854 22738.416016 90.01506 14035.614258 93.020264 15605.921875 93.06987 31441.742188 95.060295 1298141.375 97.485809 6879.980469 99.020203 15109.856445 101.198364 6079.693359 107.085487 13720.039062 108.080353 6724.550781 109.064522 14795.080078 109.100471 6483.671875 110.034805 90144.960938 111.043907 10550.519531 111.055466 5839.589355 112.027992 89442.445312 112.086891 415649.5625 112.094772 14083.698242 112.529785 10708.746094 112.990868 29079.445312 112.999626 11521.414062 113.963264 59469.613281 125.045769 40363.3125 125.059235 8479.746094 126.090889 14112.339844 128.044998 15572.731445 131.001389 30385.837891 131.974152 12778.523438 135.07988 12785.094727 136.076416 18000.871094 136.086823 430618.3125 137.059448 51786.066406 153.040649 1155779.25 153.090302 36235.875 153.126892 7369.42334 154.024933 155638.703125 154.0439 118744.367188 154.06105 19616.894531 154.085052 156021.609375 154.097198 920352.5625 155.027847 11126.708008 155.069992 9950.133789 155.081161 74499.5 END IONS BEGIN IONS TITLE=CCMSLIB00016338443 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338443 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338443 SCANS=38 53.730194 1554.474731 55.054672 2273.178467 56.049927 2331.91748 56.965126 10352.351562 58.998009 13741.255859 59.645321 1725.497437 67.012306 4252.242188 67.015709 89472.859375 68.049835 21721.935547 68.592804 1679.935791 68.982353 3263.172607 70.0653 15603.523438 71.940498 1799.18689 71.952217 3952.367188 72.105087 2606.082764 77.008446 9600.913086 81.044891 7811.739258 82.013802 22470.136719 82.065239 2098.392822 83.06041 33802.84375 84.044243 3667.822021 84.08065 2477.453369 85.076096 3135.955811 86.992462 9810.913086 88.990059 2905.440674 92.687859 2343.053467 94.065216 2753.1875 94.997574 8641.362305 95.010521 13484.342773 95.060272 3398658.25 96.043922 3253.613037 96.057098 9341.905273 96.063377 83305.25 97.075882 3419.328125 100.017639 3857.483154 100.0242 113904.4375 100.038979 7349.993652 101.008095 7396.282227 101.024918 4087.361328 102.022049 14029.993164 103.023796 16570.863281 105.00312 24837.115234 107.000992 7665.339355 108.044022 3007.13208 108.080658 4024.953125 109.076035 20667.005859 109.859772 1917.914917 109.958458 2267.594482 110.008316 7556.336426 110.034798 11309.274414 110.059845 4801.414551 110.070915 3222.639648 112.086792 963763.625 113.008141 187107.625 113.083405 3426.530029 113.090088 29916.449219 113.96331 3572.678223 114.009239 12367.583984 118.034775 35050.777344 119.0187 18698.265625 119.028008 2561.684326 121.034531 2599.156982 122.070992 3310.13623 123.013283 3064.438477 123.07888 9634.15625 123.091614 2689.962402 125.070625 10155.238281 126.055115 4735.23584 126.076942 7964.822754 126.091133 3743.122559 128.018997 44299.234375 128.045593 2508.047852 129.020584 3148.671631 130.01651 18921.789062 130.034576 4106.706543 131.018799 1344961.25 132.019745 112288.695312 132.050018 13483.692383 133.022919 3060.427979 133.033356 3130.42627 133.059204 22223.082031 135.05455 3718.228516 135.063187 7210.865234 135.091599 8937.568359 136.023956 47168.640625 136.048218 23535.744141 136.086807 586921.9375 137.0271 4090.95874 137.070831 167316.375 137.089157 19668.060547 144.048401 2959.015625 145.034073 3963.434082 146.028625 3464.782227 149.01059 6880.490234 149.029373 277260.6875 150.030579 26468.457031 150.060989 7636.134766 153.040359 21759.65625 153.064804 17276.330078 153.10199 38741.90625 153.137939 2484.942383 154.034866 468114.125 154.048569 31611.328125 154.062851 37476.722656 154.083923 314330.875 154.097275 881222.625 154.941101 2679.731934 155.018829 13615.699219 155.036133 47134.960938 155.066833 4210.399414 155.080826 73031.859375 155.100677 32483.210938 155.116745 17641.484375 172.030792 3040.94458 172.045151 57481.472656 172.952072 18270.853516 173.029648 4696.054688 173.04567 4256.71875 173.065918 7951.492676 END IONS BEGIN IONS TITLE=CCMSLIB00016338444 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338444 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338444 SCANS=39 53.730534 716.032715 54.844334 743.469971 68.049767 838.554138 72.937241 4623.307617 89.00177 3658.961426 90.000885 857.841858 90.947647 1239.011597 95.06031 93793.382812 95.085434 1744.727173 96.063469 2189.469727 100.509987 7358.807129 101.011063 1706.941772 101.508698 3773.019287 109.075974 1906.970337 109.51545 1755.347412 110.006004 773.807007 112.086853 27486.105469 113.963547 7777.602539 117.959221 1251.94165 131.974136 6933.589844 136.086838 20324.541016 137.09108 1001.830566 153.138733 8502.832031 154.085037 2239.517334 154.097382 47377.175781 154.122543 67930.75 154.989868 1146.652344 155.102371 1488.478882 155.126083 4612.397461 155.154388 1131.841797 172.708649 839.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016338445 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338445 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338445 SCANS=40 51.149742 1066.169189 58.065548 1889.171265 67.054482 1268.174072 68.049805 1674.968262 70.065163 1248.008545 72.93734 5939.665039 79.054153 1099.865112 79.305199 976.583435 81.0448 3497.799561 90.947403 3144.778564 94.956238 1120.599976 95.06028 70125.960938 96.080666 1013.602783 97.076187 2572.811523 108.044197 1376.17981 108.080482 5835.020508 110.059746 1165.727417 111.043884 3706.481689 112.02169 3585.879395 112.086792 22600.947266 113.029182 2745.351318 113.96357 11274.869141 122.096169 5163.794922 123.078819 9151.602539 124.05394 2864.457275 126.054771 2163.47998 130.981567 2966.277588 131.018539 2410.165771 131.97374 6300.373047 133.059326 19396.511719 133.560837 2600.455078 136.075775 1898.033447 136.086533 15294.807617 136.096146 1601.804321 137.023346 1504.231812 137.296005 984.083862 138.305618 1313.357422 144.047531 3482.702148 154.04866 5303.578125 154.085861 6502.722656 154.097382 27877.208984 154.109451 2178.832031 154.12236 12729.461914 154.133972 4523.248047 155.028168 1420.830566 172.952728 3604.006104 END IONS BEGIN IONS TITLE=CCMSLIB00016338446 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338446 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338446 SCANS=41 56.786766 15577.619141 58.790833 19383.464844 64.439987 25952.701172 68.049767 179204.84375 83.06041 284988.25 86.031197 22589.314453 95.060303 35402120.0 96.057312 176757.796875 96.063492 1267004.5 109.075958 143906.625 110.059845 28185.070312 112.086823 10601015.0 113.083725 68245.664062 113.090248 400764.3125 126.055313 28264.068359 136.086853 8470650.0 137.070877 1777939.125 137.090256 394532.59375 143.890945 22208.507812 153.074265 40178.695312 154.097412 14055301.0 154.122391 1289845.875 155.081787 536473.875 155.101364 678025.9375 155.126236 49983.691406 END IONS BEGIN IONS TITLE=CCMSLIB00016338447 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338447 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338447 SCANS=42 50.254456 1843.18103 55.018391 3778.587646 56.04985 2173.672607 56.965263 4476.023926 58.065701 2820.970459 58.998249 3152.796387 60.044926 3594.512939 62.567802 1735.218262 64.440208 1870.363525 67.015709 73513.867188 68.049744 27479.632812 69.033966 2853.485352 70.065269 20943.958984 72.93721 2827.691162 73.423103 1818.849121 77.008636 4610.244629 80.049599 2821.491699 81.044701 16561.613281 82.013962 17412.652344 82.052277 2208.980957 82.065353 8235.633789 83.060448 40426.597656 83.064835 2610.331299 83.558281 1827.413208 84.044357 7398.178223 84.081032 11920.236328 85.076309 2907.325439 86.060059 5093.425781 86.15876 2113.242676 86.992867 2515.789551 88.112312 1951.720581 92.049362 10376.336914 94.065269 1981.00293 94.997368 7175.314941 95.06028 4155252.75 96.044456 4213.783691 96.057312 13896.813477 96.06337 108184.109375 97.075951 4109.241699 100.024216 81864.523438 101.024879 3828.567627 102.021935 12182.759766 103.024101 3349.455078 105.003349 9800.81543 107.0009 8796.556641 107.060585 4082.813965 108.037804 2107.387695 108.044312 9991.530273 108.080765 14735.688477 109.064896 4511.400879 109.075943 28107.253906 110.035286 14385.631836 110.06028 17381.177734 110.071289 3539.16748 110.096329 3332.012939 111.044258 4036.974365 111.092545 2346.412842 111.624138 2121.072266 112.022072 2160.060303 112.050636 9032.126953 112.086807 1168904.0 113.008118 99256.367188 113.070961 1879.720337 113.083946 4595.872559 113.090309 31160.701172 113.963745 4891.646973 114.009232 4913.020996 118.034843 24617.306641 119.018845 10936.745117 119.029305 2159.140625 120.032593 2929.687988 121.034653 2416.106201 122.071037 8757.664062 123.078827 11370.092773 123.090996 4326.498535 125.059906 3376.809082 125.070702 14770.764648 126.054832 65317.855469 126.077179 4745.726074 126.091309 10714.417969 127.086342 3266.845947 128.019287 19179.140625 130.01651 16734.039062 131.018829 871992.3125 132.019608 74176.945312 132.050232 12057.008789 133.023758 3186.078857 133.059128 12885.255859 135.054749 9728.242188 135.063889 14177.720703 135.091827 23849.673828 136.02388 29032.201172 136.048813 20137.552734 136.086792 699340.1875 137.034195 2857.361328 137.070847 188119.640625 137.0896 30688.042969 137.106735 7715.624023 140.015121 2433.553223 144.049133 4863.036621 148.027222 2451.248291 149.029434 202483.53125 150.030045 18479.238281 150.06076 3466.341553 153.040771 27798.001953 153.052979 2320.434814 153.065948 61621.398438 153.101852 54878.78125 153.138458 13802.549805 154.034622 321885.84375 154.049454 366557.0 154.061142 28329.867188 154.084183 280889.625 154.097122 1141280.25 155.018463 6522.994629 155.035873 33844.996094 155.054214 26873.539062 155.0681 3998.466309 155.080887 100386.375 155.100616 40362.546875 155.117416 81752.03125 155.129593 1882.207397 172.045303 53233.621094 173.045441 3211.474121 173.064713 3471.631348 END IONS BEGIN IONS TITLE=CCMSLIB00016338448 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338448 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338448 SCANS=43 55.01828 9967.296875 55.054817 1892.527344 56.049847 3342.142822 56.965179 58433.085938 57.03384 29253.251953 58.998138 17460.236328 59.049633 11974.938477 60.044834 13393.213867 60.995518 5729.605957 61.02882 9732.371094 61.039814 2925.561768 65.649681 1476.844849 68.00206 2127.479248 68.049706 26390.974609 69.033722 20050.548828 70.065231 2826.065186 70.979858 33822.71875 71.049461 8166.944336 72.080894 3986.821045 72.104683 2121.796631 72.937218 8693.117188 73.028549 23134.667969 74.096481 1731.151978 74.975204 2196.351074 75.044197 7890.689453 77.008362 22109.917969 78.009163 2902.483154 79.005737 2452.205322 80.049469 3354.327148 81.033653 11599.329102 81.0448 7271.469238 82.01371 56106.542969 82.026184 2443.462646 82.052696 2240.660156 82.065155 2086.469482 83.014664 7817.879395 83.049461 14412.5 83.060432 39549.738281 84.011024 41518.886719 84.015106 6978.241699 84.044289 18764.107422 84.080811 7321.74707 84.959679 48371.054688 85.013817 10902.788086 85.023376 2731.790039 85.028328 19798.570312 86.059647 3240.254639 86.992599 7481.603027 87.009781 2145.118652 87.018242 2392.260986 87.036423 2549.446533 87.043701 5611.269043 87.993217 2331.016357 88.0261 7808.745605 88.515961 12231.986328 88.985107 3699.824951 88.990227 70648.632812 89.007179 3078.855713 89.033836 7857.313477 90.015335 8454.361328 91.022995 15836.146484 92.526466 2358.895508 93.018768 7133.26709 94.026352 2264.773926 94.065285 2876.57959 94.997536 6125.230469 95.060242 4068976.0 96.014763 10685.952148 96.032692 2875.686035 96.035721 2035.407959 96.041756 28740.873047 96.05722 19899.53125 96.063377 137832.109375 96.080887 2283.192383 97.022415 6886.262695 97.028358 12845.195312 97.076004 3494.785645 97.798195 1909.90686 98.059677 2889.89502 98.975258 17111.738281 99.020065 4182.914551 99.04351 4165.481445 99.534462 1846.063477 100.02417 394563.9375 100.075378 2024.382568 100.514992 2962.604004 100.99041 2971.477051 101.008438 20465.882812 101.024841 40964.285156 101.03389 3353.377686 101.059128 6167.93457 101.523727 20091.724609 102.021729 311429.59375 102.054367 2363.019775 102.51342 3727.151123 102.523239 9075.290039 102.970093 10144.537109 103.005379 1978.762207 103.02404 100064.960938 103.031494 6270.198242 103.038734 2839.431396 104.005547 2297.195312 104.01239 9230.09668 104.018356 2746.817139 104.024796 10918.856445 104.030807 2737.453369 104.039467 1914.957764 105.003204 18820.023438 105.020409 26131.019531 106.003914 10653.303711 106.026855 3090.613281 107.000671 180279.234375 107.006851 7672.588379 107.034676 3086.0896 107.060104 2022.152222 108.004295 3323.595459 108.023727 3810.73291 108.043808 7023.810059 108.080711 18060.646484 108.531181 2088.73877 109.005112 2625.80249 109.030273 3684.948975 109.049675 7507.097656 109.075821 4108.24707 109.958618 8310.956055 110.012756 13483.923828 110.034111 22108.242188 110.060211 3942.947021 110.083633 2354.718262 110.096214 3085.585449 110.527832 2859.84375 110.974976 11534.191406 111.020287 16975.412109 111.029037 10474.75 111.037895 8543.283203 111.044861 3863.181396 111.091263 3935.897461 111.52166 1782.180176 111.535538 2373.237061 112.006058 49238.839844 112.013374 3030.540527 112.028305 13029.600586 112.086761 1173303.875 112.991486 16152.080078 113.008179 172504.875 113.017578 6933.248535 113.034607 10052.453125 113.083549 7837.134766 113.090233 38205.253906 113.531776 10533.742188 113.963577 9543.544922 114.008751 18043.298828 114.025383 6581.492188 114.039848 11943.063477 115.023888 6773.172852 115.03215 6955.95459 115.5215 24631.228516 116.013062 4247.224121 116.021606 6855.531738 116.038864 3801.521729 116.519745 3006.493652 116.986084 16640.566406 117.021904 13773.03125 117.029205 7371.711914 117.039238 15591.951172 117.046677 4674.921387 118.03476 133717.75 119.001701 1954.946899 119.018425 68278.046875 119.035683 20914.927734 119.044083 3516.69873 120.018677 3100.507324 120.025925 5757.540527 120.032349 102216.539062 120.980713 4246.390625 121.016357 4311.046875 121.034714 28901.248047 122.038185 3961.506104 122.071236 7020.395508 122.528328 3225.418457 122.536819 10586.313477 123.029343 2221.010254 123.039833 8035.998535 123.078865 2486.505127 124.027718 2582.02832 124.036919 3162.470703 124.100174 2512.601318 124.52739 6486.487793 125.010674 29218.917969 125.018303 8344.318359 125.026604 3229.375244 125.037254 1943.833008 125.070847 7426.322266 125.999573 3535.490723 126.026184 4199.575195 126.039505 8888.411133 126.054817 62009.851562 126.076805 4349.21582 126.091026 2724.873291 126.52729 2414.823242 127.024696 3401.469482 128.019073 14665.303711 128.045776 2831.362061 128.986145 14877.470703 129.020615 14565.654297 129.039597 9399.633789 129.51857 17264.447266 130.016556 464879.53125 131.001785 31547.693359 131.018814 1293203.75 131.533005 4024.28125 131.542221 3002.724854 131.564377 2545.981934 131.94957 1981.069702 131.973862 2926.64502 132.019791 136966.03125 132.050491 8101.65332 133.01506 12670.634766 133.024582 3629.497314 133.033508 25412.525391 134.022873 8918.157227 134.996216 4288.362793 135.031601 2373.706543 135.050064 8127.364746 136.023972 43902.105469 136.086716 841095.1875 137.027512 11414.522461 137.045593 3176.31543 137.07048 11775.652344 137.0905 33499.421875 137.106796 8301.458984 140.023804 3634.317383 140.537949 2065.652588 141.050461 3271.613037 142.034805 23352.527344 142.086304 2143.779785 143.001984 3242.648926 143.018341 8218.244141 143.02832 2775.860596 144.032791 5651.264648 144.049576 17001.455078 145.016464 4309.157227 145.034393 21504.380859 146.035172 2377.046387 146.996277 19860.583984 147.031754 3092.854004 147.050613 14547.527344 148.000916 2034.201782 148.026917 72884.773438 149.012375 33165.421875 149.02948 256404.953125 149.065353 8597.823242 150.030823 31399.339844 151.02774 2729.39209 151.044815 3610.015625 153.028549 3667.822266 153.040405 106011.421875 153.059723 82848.648438 153.101959 34411.304688 154.02478 22932.273438 154.034683 461715.5 154.048172 51971.492188 154.097275 1272286.125 155.018692 5566.662598 155.036453 60034.445312 155.082413 19875.181641 155.100555 64151.679688 155.117477 94631.375 157.034393 10395.21582 159.049805 9537.640625 160.045532 2852.098145 161.012085 6418.423828 161.029022 7345.20166 161.047714 1829.751221 161.066193 2929.654541 162.060837 3112.109375 162.99231 2579.594482 163.026855 6872.859863 163.044449 7923.533691 165.0065 9076.498047 169.035492 2224.695068 171.049255 7356.464844 172.045135 60720.203125 173.012314 3030.883301 173.029312 10873.123047 173.046494 9086.605469 END IONS BEGIN IONS TITLE=CCMSLIB00016338449 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338449 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338449 SCANS=44 50.526485 1868.414062 51.133091 1963.233887 51.181034 1943.510498 55.018253 3233.332031 55.029522 4823.017578 55.054714 6500.709473 56.016098 1938.258057 56.050056 5574.008301 56.965176 118063.398438 57.033947 39553.039062 57.053246 3020.193848 58.99828 16096.338867 59.049564 29944.916016 60.044781 24048.291016 61.028774 35457.441406 61.039993 51532.285156 61.042931 3070.851562 66.256767 2223.48877 67.054375 10771.488281 67.373138 2222.258789 68.002167 2795.618408 68.049606 24265.666016 69.033798 18746.521484 70.062134 3848.157227 70.065315 32518.830078 70.980072 14913.265625 71.049301 5986.665039 72.081131 11189.81543 73.028564 33710.707031 73.064819 2958.009521 74.911758 2508.594482 76.026482 3779.614014 77.008385 13464.188477 80.001923 2912.981201 80.04969 3744.568115 81.009369 3327.21875 81.033577 12268.729492 81.044914 23423.458984 82.013733 47038.714844 82.01754 5267.572754 82.040199 3068.19751 82.0653 15454.786133 83.007401 4455.029297 83.014824 6354.104492 83.049393 12330.941406 83.060364 48634.011719 84.011261 24582.507812 84.04451 13162.956055 84.08091 13408.742188 84.959846 5047.538086 85.013771 5700.655762 85.02359 4841.120605 85.028259 44900.257812 86.096321 4738.375 87.009926 4259.775391 87.036674 19492.611328 87.044075 4614.985352 87.537308 2523.456543 88.02623 3601.814453 88.990189 27904.914062 89.007172 58606.007812 89.012215 4689.785156 89.034019 49778.355469 89.05941 3435.297852 89.534912 5141.297852 90.015007 5935.231445 91.022667 22168.146484 92.001999 3248.116943 92.04966 3150.226318 93.019699 3858.380615 93.545006 2909.656738 94.065186 5605.644043 94.514549 3822.800537 95.00705 18188.6875 95.033936 31880.671875 95.060287 3534592.5 95.534409 6013.729004 96.014839 31912.810547 96.03286 4567.643066 96.041451 21084.742188 96.057327 12413.131836 96.063446 118109.96875 96.080635 3362.244629 97.022606 15237.478516 97.028748 19646.294922 97.075943 14096.771484 97.991379 4639.879883 98.012428 48069.230469 98.018578 4841.755371 98.039261 2557.438721 98.513733 3352.42627 98.975281 115930.46875 98.98558 3282.996582 99.038086 2922.322998 99.0438 3944.909668 100.0242 260088.625 100.50235 12877.981445 101.007553 41412.121094 101.024811 30734.863281 101.033699 30203.792969 101.059692 13053.905273 101.523399 3505.794434 101.535141 3325.106934 102.014763 10415.520508 102.021751 89110.171875 103.006477 2948.900635 103.023628 94283.828125 103.031174 4816.917969 103.038857 3528.786865 104.01255 31363.037109 104.030548 15315.263672 104.038994 27896.861328 104.5392 3412.874023 105.00322 3733.000977 105.020218 29123.810547 105.037941 3148.222168 106.027855 15114.191406 107.0009 42354.796875 107.017563 12501.588867 107.060745 3332.012451 108.043747 6425.670898 108.080711 61651.691406 109.02253 9875.207031 109.029221 4304.814941 109.049461 3016.620117 109.065018 3992.172363 109.076012 54074.414062 109.083351 4682.380859 109.507751 45804.015625 109.520638 5142.567383 109.958488 48093.683594 110.012444 78297.375 110.018623 4280.435547 110.034256 164609.015625 110.059929 15204.416016 110.071114 3811.804443 110.083786 5000.308105 110.096283 4133.897949 110.513962 6311.386719 110.5401 5262.961426 110.975266 18954.644531 111.020439 6081.525879 111.029152 15467.951172 111.03817 31718.076172 111.044609 3943.275879 111.055153 6273.686035 111.09156 29296.921875 112.006393 12796.560547 112.028015 28001.064453 112.039116 12240.569336 112.076027 26969.957031 112.0868 1083775.375 112.991112 12290.886719 113.00811 134766.0 113.016083 5104.285156 113.034828 20379.457031 113.059845 6025.563477 113.083549 5074.29834 113.090149 34975.132812 113.963249 2945.045654 114.009155 13841.439453 114.53054 2607.908203 115.015839 4176.285645 115.023582 13511.640625 116.985756 60187.511719 117.039436 17597.033203 118.02758 5997.425781 118.034798 68387.25 118.513458 22428.914062 119.017822 146554.875 119.035782 12957.982422 119.044617 25410.097656 119.519875 10706.513672 120.019127 3922.520996 120.032433 27855.072266 120.040367 2502.724121 121.015762 4213.357422 121.034172 22777.373047 122.005096 24618.599609 122.021454 4949.253418 122.037857 3042.61084 122.070969 17959.029297 122.096169 3457.198975 123.079094 15693.568359 124.028175 26394.283203 124.09935 4294.566406 124.990852 3454.061279 125.011398 4238.015137 125.045174 6471.94043 125.107986 3995.154785 126.04039 4400.835449 126.054794 34433.304688 126.091309 14306.061523 127.04921 3210.158203 127.51857 4773.126953 128.022797 29299.523438 128.045273 48262.652344 128.985641 36710.089844 129.021347 4087.920898 129.039749 6178.481934 129.048477 4987.52002 130.016586 130679.0 130.025558 5320.280762 131.001724 22189.324219 131.01059 113486.414062 131.018906 922837.875 131.055283 14622.291016 131.51207 4435.506836 132.020126 95979.546875 133.016327 4229.224121 133.033554 80089.15625 133.059555 3357.866943 134.996719 22373.427734 135.006042 3588.355957 135.031616 5652.98877 135.050049 13480.350586 135.06369 4968.462402 135.091202 4012.267334 136.014023 12111.136719 136.024155 35278.476562 136.076111 57607.535156 136.086746 728253.6875 137.027695 5180.811035 137.046204 11364.625977 137.060074 4809.882812 137.070724 115839.359375 137.090424 30362.78125 137.106903 13075.833008 138.029739 16484.041016 140.015625 38650.359375 140.985489 3457.180908 142.038712 43890.957031 142.518372 3829.352783 142.540283 4355.338867 143.001602 4080.813721 143.018616 24459.025391 144.020432 3185.865234 144.034103 2700.488037 144.047592 23510.267578 145.016495 20160.140625 145.0345 10294.766602 146.996201 34207.3125 147.031723 5866.855469 147.050507 9753.78418 148.026932 18302.224609 149.011688 15685.668945 149.029541 180104.0625 149.065567 5659.568359 150.03157 18658.943359 152.985947 31537.267578 153.040741 455931.5625 153.06488 59744.53125 153.101562 25342.230469 153.138565 5830.599121 154.024231 223486.765625 154.034958 302261.0 154.045685 68394.875 154.085907 187991.984375 154.09726 1147825.25 154.122696 52239.035156 155.018173 12509.484375 155.026901 30279.507812 155.036667 21398.279297 155.054672 9650.230469 155.081299 369351.375 155.10112 51729.382812 155.117661 296432.9375 155.130432 6090.245117 157.016602 3828.783203 157.034729 5156.068359 158.012512 3265.182129 158.996277 30794.046875 159.050079 30820.626953 160.051575 3019.518066 161.011871 15485.804688 161.028931 10573.185547 163.027328 23266.589844 165.007401 5970.736328 170.996368 56377.964844 171.049835 4759.285156 171.999863 3617.921387 172.045258 49325.089844 173.01181 12424.808594 173.029068 15256.106445 173.045837 5122.996094 END IONS BEGIN IONS TITLE=CCMSLIB00016338450 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338450 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338450 SCANS=45 52.075809 1217.407593 52.275616 1641.542236 55.01862 1190.46875 55.054718 3215.505371 55.266651 1141.775024 56.049915 10979.554688 56.965202 2338.593994 57.034042 2433.855469 57.053291 5648.973633 59.049541 1604.435547 65.516861 1082.01062 67.054489 14253.416992 68.049843 7579.40918 69.033951 2483.033447 70.065392 23683.152344 70.98008 2843.052246 71.049438 2075.850098 72.081169 5836.310059 73.065216 1228.387329 76.175835 1311.755371 77.153206 1185.451904 79.054375 2691.28833 80.049545 9710.5625 81.033607 13893.033203 81.070038 25293.591797 82.013962 2015.849487 82.065163 1854.416382 83.049355 1344.983398 83.060379 11583.961914 84.011406 2645.520996 84.044395 2739.429199 84.055534 5016.227051 84.080742 6471.23877 85.028595 2132.695312 85.064926 1531.890259 86.096504 2585.10083 86.99292 1511.47998 87.043938 1848.544067 88.990219 6518.146484 91.022705 2201.999023 91.054253 53438.378906 92.057564 2149.598389 93.057327 14214.014648 93.61731 1181.564453 94.065109 5963.050781 95.023834 6019.241211 95.060371 1145489.125 96.041885 1907.200562 96.05732 6367.70752 96.063499 46435.472656 96.069313 2277.313232 96.080856 6310.631348 97.064903 1409.790405 97.075966 5915.25293 100.024292 46865.164062 101.024918 2135.998779 101.059685 1769.418579 102.021912 43878.398438 102.041458 1590.853027 103.024467 9046.478516 104.030647 2542.580078 105.003044 5261.51123 105.020683 1797.497314 106.048561 5057.886719 107.000824 22357.080078 107.05201 6005.84082 108.080765 426919.75 109.028419 131043.601562 109.036163 2482.637207 109.06514 1571.937378 109.076126 18080.095703 109.084145 22685.912109 109.10096 1524.505737 109.507889 1918.377563 109.958733 39179.730469 110.035202 26503.207031 110.059898 9086.977539 110.071312 2782.672363 110.083878 1729.909302 111.038292 5286.658203 111.055283 5100.415527 111.091675 147210.546875 112.006027 5458.791016 112.086906 344915.375 113.008133 11404.969727 113.019234 1285.610718 113.035278 5217.14502 113.044182 1278.54126 113.090202 12541.396484 113.963959 1686.1698 114.04026 1351.484375 114.091232 9444.892578 118.034912 16806.613281 119.018776 6705.548828 120.03241 13724.316406 121.034592 2108.205811 122.006493 1582.197266 122.0448 1872.827881 124.099457 6731.890137 125.011398 5387.625977 126.054947 157240.75 126.091293 93983.0 127.050217 6220.060547 127.058327 8240.229492 127.095055 3172.27124 128.045914 10027.28418 129.039627 17540.791016 129.048462 2022.342407 129.519043 10722.423828 130.016663 68601.960938 130.025436 3138.647705 131.011017 4446.10498 131.019012 88211.960938 131.055344 27623.105469 132.020142 12044.013672 132.0569 1780.187256 135.063278 6223.839355 135.091995 1246.631836 136.03093 5644.602051 136.04921 22668.066406 136.07579 95921.921875 136.086899 261286.921875 137.026352 1629.107178 137.070343 21835.275391 137.079926 6881.625977 137.090363 15235.305664 137.107117 17450.96875 138.029907 31708.205078 138.055084 14439.158203 138.09108 2330.435059 144.048981 2180.315918 145.034225 1864.516968 147.032181 1924.616821 147.050217 8628.742188 148.027313 14611.570312 149.029739 23173.466797 149.065887 25262.169922 153.04126 64941.625 153.060532 36292.378906 153.101044 14530.5 153.138123 2849.082764 154.024307 25124.519531 154.035217 30223.367188 154.049667 230212.875 154.061401 52921.179688 154.085983 253371.640625 154.097549 418592.1875 154.122131 18042.324219 155.053619 15594.993164 155.081482 127838.390625 155.117859 1638185.875 163.026566 1437.177612 172.045273 10320.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016338451 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338451 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338451 SCANS=46 58.041214 782.279785 70.065529 1482.927002 70.571457 783.788513 72.081039 1489.422241 72.937553 1353.533203 76.910889 759.350586 84.080803 2073.057861 84.282661 770.4021 87.418739 836.290527 95.060455 31548.439453 96.063774 1138.426636 98.405792 727.649414 101.386658 840.567993 103.325569 847.518982 108.044228 1169.446167 108.080765 5412.149414 109.028313 3827.639648 109.075584 1062.39624 112.07589 963.407532 112.087029 8552.529297 112.112358 1862.391357 113.96373 4603.338379 131.973969 1014.812988 135.091904 844.151489 136.075867 17168.810547 136.087097 7423.520508 137.107895 920.615845 153.102463 863.964844 153.138702 4664.817871 154.050293 1649.552002 154.086197 11958.087891 154.09761 11982.808594 154.122757 18674.396484 154.158905 1061.53418 154.20578 894.244019 155.154266 1476.832153 END IONS BEGIN IONS TITLE=CCMSLIB00016338452 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338452 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338452 SCANS=47 50.364723 3390.421143 55.054729 5088.327637 57.033886 4773.080078 59.049648 43486.511719 60.045048 5379.805664 60.177685 4042.81665 64.176025 6503.571289 67.0158 340174.65625 68.04982 47323.929688 69.033981 5836.61084 69.045326 6906.436035 70.065407 7718.029297 70.979836 6678.86084 72.937424 5647.928711 73.028831 6003.631348 82.062927 7046.083496 83.060471 71289.328125 84.011559 21146.208984 88.990456 20442.060547 93.018433 4837.031738 95.010597 50364.277344 95.060402 8405791.0 96.04451 84176.40625 96.057365 33913.03125 96.063667 227980.1875 96.068344 40016.847656 97.028419 66838.523438 97.075752 4979.638184 100.024345 10299.208008 101.008499 9139.448242 102.02198 53426.699219 107.000801 9934.557617 108.044167 9516.014648 108.080597 7112.969727 109.05249 5653.973145 109.075996 135439.125 110.034904 20723.501953 110.060509 34769.488281 110.071533 7618.835938 110.083916 49943.691406 111.055473 8194.149414 111.091721 23150.376953 112.006142 10060.213867 112.086937 2400366.5 113.008308 9002.444336 113.034309 6003.48291 113.083679 15831.195312 113.090279 58644.070312 114.066475 6832.625977 118.035179 5933.160156 119.019211 21905.650391 120.032463 8585.924805 123.091675 53662.019531 124.095428 10829.942383 126.054733 22909.269531 126.091507 18407.904297 130.016647 94956.914062 130.024231 6013.901367 130.034241 4510.022461 131.018967 70801.585938 131.542664 5748.039062 136.048279 779064.25 136.087006 1895721.875 137.051743 23991.130859 137.070724 63514.335938 137.090591 78482.601562 142.034973 7184.513672 148.026489 5920.316895 153.041061 47983.210938 153.059555 4759.030273 153.102219 141599.578125 153.138138 4740.032715 154.024399 18386.611328 154.049835 302789.40625 154.061371 166464.703125 154.084305 1270291.875 154.097488 3019432.0 155.081512 3865448.0 166.465698 4556.214355 END IONS BEGIN IONS TITLE=CCMSLIB00016338453 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338453 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338453 SCANS=48 56.049904 9360.211914 56.801483 4621.141113 56.965195 6063.006348 57.033981 28601.876953 58.99828 8790.889648 60.044876 18097.185547 60.995682 10758.935547 61.029015 8074.620605 63.719387 5144.381348 64.437195 5726.310547 64.439926 7689.384277 68.049721 59774.144531 68.982445 6431.059082 69.033798 24563.380859 69.570404 3636.31665 70.065437 29375.740234 70.979958 162964.578125 70.986221 8340.630859 71.983299 6067.837402 73.028625 45960.808594 77.008575 10096.670898 78.529282 4684.220215 79.021385 6075.42627 81.033569 4724.212402 81.045059 6697.796875 82.013962 100084.492188 82.065552 7819.779297 83.014862 7173.633301 83.034294 5098.822754 83.060555 92481.242188 84.011444 257811.046875 84.080856 19035.873047 84.529068 34595.484375 85.014412 24662.941406 85.028618 39401.453125 85.064667 4629.747559 85.07579 6102.300781 86.059952 8642.047852 86.096054 7140.321289 86.526634 7696.131348 86.992989 5173.745117 87.993332 7862.887695 88.026199 19439.236328 88.990311 260776.75 88.995972 11049.308594 89.993484 7384.646484 91.022842 6665.427246 91.0541 5220.921387 92.526421 6583.652832 93.01857 46723.902344 93.51825 8678.273438 93.534424 54999.003906 95.060349 10660755.0 95.712944 5411.192383 96.04216 5120.748047 96.057266 54939.613281 96.063477 355862.03125 97.075638 4945.535645 98.059616 7010.231445 99.534233 19476.320312 100.024254 329630.125 101.008469 51775.203125 101.024834 48860.132812 102.021904 798627.4375 102.51342 17898.013672 102.523933 7206.968262 102.936195 4613.759277 103.018425 9970.853516 103.02491 85260.3125 104.019073 9028.134766 104.52639 11700.042969 105.003029 10760.998047 105.01989 4975.009277 106.004227 7854.065918 107.000801 324910.34375 107.007156 11764.829102 107.532372 5217.73291 108.043907 9103.839844 108.080841 88666.648438 108.538673 5639.75293 109.029533 5462.413574 109.048813 9332.727539 109.076294 21240.222656 109.958618 22756.5625 110.060493 15959.548828 111.028618 55422.609375 111.090981 5884.013672 112.006134 215594.859375 112.012886 11448.276367 112.086876 3225669.75 113.008324 99689.867188 113.083511 18151.25 113.090302 117635.609375 113.531982 37245.460938 114.03994 17815.279297 116.071083 5135.447754 118.011833 5561.866211 118.034874 124343.09375 119.018936 89151.617188 119.036034 10678.34082 120.019287 7554.767578 120.032501 212262.171875 121.035378 22885.361328 122.029236 8475.759766 122.070938 8550.779297 122.53685 188122.859375 123.037766 33521.847656 124.0243 30211.548828 125.011681 39521.496094 126.054512 49443.648438 126.090805 5682.51123 128.01944 10652.15625 129.020355 45248.664062 129.518433 4917.218262 130.016663 1307546.0 131.019165 432929.21875 131.063232 6508.227051 131.516785 5862.396973 131.542053 79424.25 132.011856 6524.199707 132.021484 52459.550781 132.05072 18374.691406 133.033905 8475.864258 135.091568 22126.294922 136.024002 8556.232422 136.086899 2228015.25 137.090881 110017.039062 137.106506 5419.951172 138.091385 6828.039062 141.050644 10626.219727 142.03476 55361.984375 143.019073 8909.555664 143.036514 7074.797363 144.049927 9449.504883 145.034195 24273.541016 147.031647 5681.309082 147.050568 17656.15625 148.027115 133265.109375 148.044983 6255.23291 149.011429 6490.047852 149.030106 62013.757812 153.041107 17437.210938 153.065445 37825.34375 153.101837 58937.617188 154.034744 94549.21875 154.049316 91969.4375 154.097473 3495925.75 154.123138 94080.398438 155.018845 19752.619141 155.053986 5631.236328 155.068085 5175.306152 155.081055 20007.470703 155.100677 163969.3125 155.117661 108430.710938 155.128571 7673.347656 156.021454 5144.793457 157.034241 7791.92041 161.029465 8312.385742 162.060364 8358.394531 167.019394 6588.338867 168.050247 18501.832031 172.04541 24359.4375 173.028275 16545.462891 END IONS BEGIN IONS TITLE=CCMSLIB00016338454 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338454 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338454 SCANS=49 51.541466 1400.794312 55.018318 10689.155273 55.029533 20124.007812 55.054752 8579.894531 56.032856 1699.775146 56.965214 79082.835938 57.033947 76486.203125 58.065502 1935.594482 58.998154 14360.057617 59.049694 7771.655273 60.04488 7496.940918 61.028854 4269.058594 65.03894 2013.682739 67.054657 3576.114014 68.049774 14192.118164 68.932442 7277.572754 69.033775 14693.835938 69.045174 2008.430054 69.070061 1887.228882 69.993973 1515.033203 70.065445 7529.916016 70.979996 7455.455566 71.013084 4386.433105 71.049355 15535.84375 72.081093 4428.62207 72.937317 17005.806641 73.011971 2058.666748 73.028625 41345.335938 73.597412 1678.055786 74.096481 1955.890869 75.044312 27583.986328 77.008682 15555.185547 79.021576 8314.982422 80.049583 6519.13916 81.009239 7900.710449 81.018303 2722.668457 81.033615 3469.785889 81.070007 4536.167969 82.013481 26391.136719 82.018173 21737.636719 82.026329 2392.354248 82.03994 15969.580078 82.065132 3005.851074 83.006805 2805.176758 83.014389 1866.973511 83.024048 3518.430908 83.034111 3366.020264 83.049301 22917.775391 83.060455 16428.148438 84.011337 10079.402344 84.015549 3067.814697 84.044579 8153.52002 84.056076 2704.992676 84.08062 14625.417969 84.959671 7842.866211 85.013611 2971.608398 85.028397 37886.136719 86.060211 1718.249756 86.942726 37155.402344 87.044067 47896.5625 88.052048 2148.65332 88.990356 17732.884766 89.007164 4543.45752 89.05954 2667.786865 90.01503 19540.240234 90.947433 7124.371582 91.022781 175037.90625 91.05397 3457.169189 91.063499 2170.885742 93.00872 2561.578125 94.026146 2902.317871 94.06517 4532.961426 94.528793 1620.77002 94.997971 8137.020508 95.060326 1666677.875 95.522591 1960.315552 96.01516 2178.64209 96.041481 20083.177734 96.057487 8265.666992 96.063492 57226.253906 96.069176 3200.067627 96.080627 3464.150146 96.54261 2910.38208 97.022667 7662.150879 97.02845 3181.954346 97.040703 1798.787109 97.991104 1806.228516 98.060135 1732.932129 98.975288 21988.121094 99.020126 11187.787109 99.043808 4235.554688 100.023956 196373.8125 100.99073 16116.580078 101.008308 9271.488281 101.025085 26026.775391 101.034546 2109.976562 101.059578 9841.744141 102.0149 10440.03125 102.021729 69394.179688 102.041588 6504.884766 102.530952 2460.930664 102.937706 27199.644531 103.023895 75425.460938 103.03096 5298.416504 103.038612 2282.55957 104.012596 3601.039795 104.024712 3742.088867 104.030571 12769.458984 104.038277 2764.035156 104.070541 2098.6604 105.003204 7668.353516 105.020676 2430.512939 105.028091 1718.979736 105.04715 1814.710938 106.027969 2064.893555 106.994049 2990.55249 107.000786 36206.636719 107.033875 2455.596436 107.049141 2452.200684 107.959831 3248.276367 108.043671 11848.033203 108.080765 89817.84375 108.960953 1687.177734 109.022354 4103.271973 109.030602 2275.365723 109.04969 3565.733154 109.064888 2748.900635 109.075912 9497.793945 109.084145 7573.188965 109.507721 2064.744873 109.958618 884952.5625 110.034897 547943.25 110.059601 16409.724609 110.09642 2060.618896 110.955421 2964.464111 110.962173 21901.822266 110.975197 21400.775391 111.00222 3255.299561 111.020508 25846.484375 111.031563 17971.994141 111.038239 79787.742188 111.044312 15026.748047 111.054321 1796.964233 111.062927 2238.547607 111.080338 2841.773438 111.091896 1797.494873 112.006279 12385.911133 112.028343 11928.500977 112.040268 2837.137939 112.075996 13422.049805 112.086823 459252.0 112.991219 25828.476562 113.008217 198576.40625 113.016571 2777.019043 113.025383 2130.1875 113.035278 12771.583984 113.043129 1587.986572 113.090149 15049.349609 113.963554 23599.447266 114.008789 22070.324219 114.039719 3164.237549 115.023422 8300.200195 116.038536 2037.135254 116.985977 15190.908203 117.020569 7794.799805 117.038376 7570.280273 117.046867 2469.270752 117.535583 2079.063721 118.027885 6525.266113 118.03495 63481.976562 119.001617 32537.962891 119.018425 37245.710938 119.035614 16691.220703 119.05275 2045.185547 120.00753 3015.465332 120.025299 13244.064453 120.032631 16891.099609 120.947876 2205.396484 121.034348 22614.501953 122.0364 2215.657959 122.528595 3434.125977 123.020866 2847.281494 123.03849 1840.076172 124.02787 10634.323242 124.036865 2830.369141 125.01107 3574.497559 125.035805 9099.164062 125.044502 2979.876953 126.026047 3656.235352 126.040833 4162.994141 126.04509 2555.305176 126.054916 53508.53125 126.091118 13705.692383 127.969284 12184.191406 128.01918 3530.9021 128.04541 132632.90625 128.98587 39471.757812 129.040497 3679.263428 129.048645 15841.65918 129.989151 2014.371948 130.016663 98720.03125 131.00206 49505.257812 131.018875 1364083.375 131.974274 8642.012695 132.019821 156162.59375 132.051285 2641.217773 133.034378 11371.196289 134.996231 2741.257568 136.014038 32214.460938 136.024399 54125.902344 136.047928 3789.29834 136.075943 57202.667969 136.086685 339958.34375 137.010666 14314.304688 137.0271 9257.370117 137.045776 4375.939941 137.05986 9006.889648 137.070679 93890.429688 137.079086 4296.40918 137.089264 13817.214844 138.029938 10240.969727 140.016037 2591.371094 143.00177 7634.198242 143.019073 3555.887939 144.050674 3410.608398 145.017578 18489.953125 145.034485 15031.425781 146.599792 2038.148804 146.996689 40731.59375 147.032303 2562.510742 147.049973 20493.525391 148.027359 14422.980469 148.943329 7103.834473 149.01239 39240.355469 149.029556 221217.03125 149.065735 3035.706543 149.960358 2051.757324 150.030548 28357.160156 152.001465 2071.644775 153.04071 1282005.875 153.101883 9368.604492 153.948334 11315.086914 154.024536 650179.5625 154.035278 340532.6875 154.044891 211328.1875 154.085892 113229.617188 154.097519 529795.9375 154.110931 3783.380127 154.121719 24543.529297 155.027573 112111.367188 155.06926 6250.456055 155.081055 74509.59375 155.100922 25831.322266 155.116867 13497.681641 156.029007 10595.574219 157.034622 12088.949219 158.996643 3566.634033 159.049911 2167.207275 161.012039 14923.74707 161.029404 2088.378906 163.027771 106012.710938 163.042358 4408.676758 165.00676 7981.577148 165.043625 2061.179688 165.060669 4154.794922 169.034744 2682.790527 170.013809 2143.20752 171.959198 7680.245605 172.045288 48941.78125 172.069534 2043.835327 173.013321 2427.292969 173.02916 7836.282227 173.046707 9737.313477 END IONS BEGIN IONS TITLE=CCMSLIB00016338455 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338455 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338455 SCANS=50 74.254181 0.0 74.254791 0.0 74.255394 0.0 75.602669 0.0 75.603287 0.0 75.603912 0.0 75.606407 1753.070923 75.608887 0.0 75.609505 0.0 75.61013 0.0 78.752495 0.0 78.753151 0.0 78.753815 0.0 78.75647 1896.394897 78.759109 0.0 78.759766 0.0 78.760429 0.0 81.308235 0.0 81.308937 0.0 81.309631 0.0 81.312408 1778.450195 81.315186 0.0 81.31588 0.0 81.316582 0.0 82.41259 0.0 82.4133 0.0 82.414009 0.0 82.416847 2068.293457 82.419678 0.0 82.420387 0.0 82.421104 0.0 83.056442 0.0 83.057159 0.0 83.057877 0.0 83.060753 2332.743652 83.063614 0.0 83.064339 0.0 83.065056 0.0 84.076668 0.0 84.0774 0.0 84.078133 0.0 84.081787 2199.457031 84.084381 0.0 84.085106 0.0 84.085838 0.0 95.003426 0.0 95.004303 0.0 95.00518 0.0 95.006065 0.0 95.010452 15802.015625 95.015991 0.0 95.016876 0.0 95.017754 0.0 95.043236 0.0 95.044113 0.0 95.044991 0.0 95.045868 0.0 95.046753 0.0 95.04763 0.0 95.048508 0.0 95.049385 0.0 95.05027 0.0 95.05114 0.0 95.052017 0.0 95.052895 0.0 95.060806 999834.9375 95.06958 0.0 95.070457 0.0 95.071335 0.0 95.072212 0.0 100.0177 0.0 100.018654 0.0 100.0196 0.0 100.025291 8880.408203 100.029976 0.0 100.03093 0.0 100.031876 0.0 109.951019 0.0 109.95211 0.0 109.953201 0.0 109.958672 7347.015625 109.964142 0.0 109.965233 0.0 109.966331 0.0 110.053886 0.0 110.054985 0.0 110.056076 0.0 110.060455 2273.857666 110.064827 0.0 110.065918 0.0 110.067017 0.0 112.068787 0.0 112.069916 0.0 112.071037 0.0 112.072166 0.0 112.073288 0.0 112.074417 0.0 112.075539 0.0 112.076668 0.0 112.086815 300486.4375 112.095802 2906.910156 112.099174 0.0 112.100296 0.0 112.101425 0.0 113.001854 0.0 113.002991 0.0 113.004128 0.0 113.009827 3161.759277 113.014359 0.0 113.015495 0.0 113.016632 0.0 118.027702 0.0 118.028915 0.0 118.030136 0.0 118.034996 2347.158447 118.039818 0.0 118.041031 0.0 118.042252 0.0 126.045242 0.0 126.046585 0.0 126.047928 0.0 126.054642 4086.201172 126.061325 0.0 126.062668 0.0 126.064011 0.0 130.008835 0.0 130.010239 0.0 130.011642 0.0 130.017273 2381.889404 130.022659 0.0 130.024063 0.0 130.025467 0.0 131.007019 0.0 131.008438 0.0 131.009857 0.0 131.011276 0.0 131.018387 35390.214844 131.028564 0.0 131.029984 0.0 131.031403 0.0 136.01651 0.0 136.018021 0.0 136.019516 0.0 136.025543 2496.073486 136.031555 0.0 136.033066 0.0 136.034561 0.0 136.067688 0.0 136.069183 0.0 136.070694 0.0 136.072205 0.0 136.0737 0.0 136.075211 0.0 136.076721 0.0 136.078217 0.0 136.087204 278113.03125 136.100494 0.0 136.102005 0.0 136.1035 0.0 149.016357 0.0 149.018082 0.0 149.019821 0.0 149.030167 14661.5 149.039764 0.0 149.041489 0.0 149.043213 0.0 154.023132 0.0 154.024933 0.0 154.026749 0.0 154.035812 22724.529297 154.051056 43242.820312 154.062408 0.0 154.064224 0.0 154.06604 0.0 154.084183 572498.4375 154.096878 594650.9375 154.115021 0.0 154.116837 0.0 154.118652 0.0 154.120468 0.0 155.015457 0.0 155.017273 0.0 155.019104 0.0 155.028259 3031.936768 155.035583 0.0 155.037415 0.0 155.039246 0.0 176.763977 0.0 176.766205 0.0 176.768448 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338456 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338456 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338456 SCANS=51 50.809299 1227.608887 52.626579 1116.708008 54.034321 2894.974365 55.018391 6422.754395 55.054825 1713.221313 56.050007 11467.368164 56.965237 8149.694824 57.033936 11234.879883 58.065609 6398.825684 58.998245 3893.27417 59.049561 2557.571777 60.044868 6195.323242 61.028877 3403.239502 65.479156 1427.351929 67.015793 2650.113281 67.054726 2868.661865 68.049782 18431.419922 68.982323 2410.445557 69.033882 8343.645508 70.029129 2188.394775 70.065392 29257.216797 70.979935 14665.604492 72.081047 30144.701172 73.028679 29039.648438 74.023933 1870.826538 74.096512 13143.238281 77.008568 8622.396484 80.049438 2482.085938 81.034096 2481.020996 81.044884 36251.269531 82.013992 15422.258789 82.05265 9104.787109 82.065353 8265.698242 82.924767 1985.801147 83.01458 1602.387695 83.049652 1478.680542 83.060516 61352.746094 84.011414 26511.275391 84.044456 9875.149414 84.06369 2179.887451 84.080887 49547.710938 84.959984 2945.432373 85.014038 1828.320068 85.02874 9262.71875 85.076241 22554.720703 85.083656 1640.304077 86.060265 8369.725586 86.096474 10041.996094 86.992851 4014.713867 88.026405 3657.946045 88.99028 36644.503906 90.055 2096.969971 91.054283 7033.588867 93.019173 1861.250366 93.044708 21133.296875 94.065277 2081.700439 95.060379 2870331.75 96.014526 2514.719238 96.044411 15099.476562 96.05748 32518.751953 96.063469 190009.375 97.028534 7276.686035 97.076225 3478.686279 98.059868 1888.851807 98.975128 1853.120972 98.984131 6877.170898 99.043175 2118.616211 99.534264 1720.984619 100.024353 139127.03125 101.008492 26633.568359 101.025116 23279.482422 102.021965 188540.53125 102.055237 2097.554199 102.091431 9350.713867 103.024536 27177.148438 103.031487 3412.092529 104.013062 3095.653076 104.018967 2117.60791 104.034225 3121.866943 104.106918 48514.039062 105.003502 16798.779297 105.020538 3652.368164 105.109978 2146.69458 106.004654 3211.973145 107.000916 94596.28125 107.007317 4910.48584 107.060387 8095.132324 108.004608 2250.038818 108.023605 1991.300903 108.044449 6765.975586 108.08091 3953.459473 109.039528 2526.88916 109.051659 1777.914917 109.076134 45170.894531 109.958214 2199.416504 110.014137 5657.223633 110.035416 13533.15332 110.071396 1254595.75 111.020081 1462.408569 111.02906 8173.881836 111.038368 1950.85083 111.055061 10337.541016 111.062393 1687.471558 111.091637 2965.941162 112.006233 20982.722656 112.012718 1480.096191 112.02166 9896.901367 112.032066 3133.106201 112.039032 6185.733887 112.08699 884381.125 113.008385 48271.792969 113.029343 8087.03418 113.040581 2769.743164 113.070847 1874.285889 113.083755 6986.020996 113.090309 60735.097656 113.532326 2742.704102 114.009979 2176.952148 114.539772 2950.722412 115.024193 18289.294922 116.025581 1692.646484 116.070694 1492.205566 117.021317 2276.281982 118.035057 49837.902344 119.010498 3724.828613 119.019073 101361.632812 119.036659 10486.009766 119.049309 6238.766113 119.519455 1816.172363 119.532295 2248.657227 120.019363 8619.839844 120.02356 2440.126221 120.03257 64990.453125 121.016609 8331.246094 121.036507 15804.030273 122.071335 99978.25 122.537064 7059.686035 123.013725 6974.916992 123.079758 29782.101562 123.092278 17791.025391 123.545601 2162.321777 124.024796 9818.334961 124.053978 7327.179688 124.075294 1767.64624 125.011147 23375.714844 125.018517 2329.194824 125.039726 6832.687012 125.071167 12328.803711 126.0261 2220.10791 126.055351 20057.683594 126.077477 43925.300781 127.037277 2593.739258 127.087105 11213.451172 127.553146 2708.705078 128.019257 35441.171875 128.045197 2247.845459 128.082092 2563.214111 128.499863 49897.253906 128.999878 17567.761719 129.021042 7873.409668 129.102768 3627.311279 129.498795 16085.108398 130.016907 284247.5625 130.062546 8595.648438 130.086166 9540.367188 131.019257 351034.71875 131.499573 2016.741699 131.542419 1998.410889 132.020401 44248.910156 132.04985 2553.777344 132.58905 2930.506592 132.608017 2171.642334 133.016312 17731.339844 133.034439 27420.826172 133.059723 81454.28125 133.56134 9010.140625 134.045441 9337.208984 134.057449 2253.519043 134.996643 2449.033691 135.091614 6084.41748 136.024063 3633.685791 136.062241 12130.178711 136.087158 616855.9375 137.029404 9563.206055 137.045502 3079.949951 137.059998 29890.427734 137.071091 59924.175781 137.091049 53707.988281 137.107437 10304.849609 138.054825 54457.597656 138.066315 24372.867188 138.091507 12527.476562 138.101883 4456.835938 139.015167 2927.025391 139.086197 3410.159424 140.007935 2739.824463 142.035004 39718.664062 142.04454 15631.25 142.496872 22580.933594 142.544495 2050.829346 142.997879 12033.793945 143.019058 2838.230469 143.040787 2207.329102 143.050858 2167.595215 143.496582 12343.128906 144.032074 3189.246338 144.04808 37692.1875 145.034409 7636.893066 146.03006 4001.622314 147.113007 1908.551758 148.027222 48020.523438 149.011597 10777.394531 149.029648 66744.0625 150.030563 10835.380859 151.026901 2039.442139 151.04512 3568.794434 153.041077 37032.871094 153.065308 7270.602051 153.102219 40236.191406 153.138504 12594.445312 154.024368 13719.491211 154.03511 68709.0625 154.049744 95519.679688 154.071472 37062.1875 154.08606 100573.90625 154.097473 1037346.0625 154.942245 7476.881836 155.019028 26452.919922 155.036072 6844.940918 155.054733 23450.726562 155.08165 79212.445312 155.100952 107611.492188 155.117859 99371.148438 156.031006 7539.222656 156.042221 67888.90625 156.06514 63918.710938 156.076752 250827.109375 156.10231 7103.834961 156.112534 30114.792969 156.149551 10684.214844 160.04567 3503.645752 161.0289 3989.864014 163.122803 2163.244385 172.045547 12014.995117 172.952072 22914.369141 173.029495 26747.798828 174.031052 2807.944824 END IONS BEGIN IONS TITLE=CCMSLIB00016338457 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338457 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338457 SCANS=52 53.002621 177478.125 54.034222 114949.921875 56.049767 90256.234375 57.407074 72814.664062 59.632072 72712.070312 60.044685 83520.125 62.408466 76177.84375 64.302986 78708.007812 67.041748 200385.890625 68.049614 6649845.0 68.410568 77089.757812 77.011673 74441.867188 79.954124 87287.359375 82.052536 167857.296875 83.060387 3204103.5 84.026375 77879.851562 85.093918 89571.609375 85.096565 100411.210938 95.034447 108119.726562 95.037094 155257.96875 95.060402 61386612.0 95.084969 326323.53125 96.044464 132096.78125 112.086967 7864905.5 127.47596 80767.46875 136.08699 3367346.25 154.09758 4945223.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338458 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338458 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338458 SCANS=53 53.002598 404250.75 54.034203 70024.203125 54.942295 73040.914062 60.04475 86357.757812 62.09264 88506.726562 67.041878 389221.875 68.049614 7932534.0 82.052681 336185.46875 82.152237 75057.75 83.060364 3698449.75 83.067177 85856.65625 95.034599 168943.8125 95.037453 183646.78125 95.060394 80174432.0 95.084984 470775.59375 98.358025 83824.585938 109.769402 86908.398438 109.800392 104045.304688 111.874878 91799.875 112.086975 11028580.0 125.890221 106186.914062 136.087021 3696367.0 137.161148 98845.960938 154.097565 6148176.5 159.573456 90757.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016338459 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338459 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338459 SCANS=54 54.03426 2628.17627 55.018303 14798.882812 55.052544 2830.4021 55.054699 32032.546875 55.376247 2478.248291 56.049976 3766.648438 56.965221 155066.015625 57.033951 52524.789062 58.998302 6514.715332 59.049667 15787.626953 60.04496 17809.394531 61.028824 38097.460938 64.437119 4050.226562 64.440048 4602.302734 67.04216 3956.533691 67.054626 7410.591309 68.049797 35812.492188 69.034081 25011.585938 70.065544 5423.603516 70.980049 17657.169922 71.049454 7065.013184 71.750496 3066.410645 72.081017 5918.196289 73.028641 69676.1875 73.065056 101661.9375 74.020096 3775.901611 74.975403 5422.87793 75.044319 4146.15918 77.007927 6304.182129 79.0214 4241.839844 80.001976 4089.312988 80.504715 2670.706787 81.033661 20834.648438 81.045006 3949.037598 81.070244 5715.668945 81.640175 2912.483154 82.01368 39755.0 82.017769 11782.114258 82.053345 3671.251465 82.065132 5519.372559 83.007256 15918.069336 83.025429 14134.730469 83.049301 17614.738281 83.060516 51975.414062 84.01136 28731.320312 84.044395 13069.25293 84.081276 3655.509766 84.959801 31247.625 85.013832 4815.481934 85.023399 6483.695801 85.028481 67386.820312 86.096779 3028.119141 87.009781 7098.45459 87.036453 5940.554688 87.043968 4481.399902 88.026375 4835.810547 88.990295 41382.738281 89.007103 44192.007812 89.033974 18527.257812 89.059639 4334.925781 90.015068 18429.970703 91.022865 80054.351562 92.012413 15422.773438 92.03038 23035.900391 93.009628 5224.581543 93.018555 3320.304199 94.065247 5194.567871 95.007355 15327.027344 95.060364 5948957.5 96.014839 25816.283203 96.042435 5565.574707 96.057426 23458.621094 96.063515 197773.25 97.004517 13767.548828 97.022781 5544.938477 97.02813 41875.964844 98.012398 45877.15625 98.059799 5095.016602 98.975342 133026.59375 99.020271 6040.374512 99.043938 4236.291016 100.024246 173355.609375 100.038498 3944.416504 101.007599 52771.070312 101.024055 26350.925781 101.034157 13304.401367 102.015137 9528.925781 102.021858 116232.984375 102.032967 21903.316406 102.041496 4165.780273 102.970375 4065.749756 103.023346 59980.34375 103.039154 3517.559814 104.012589 28613.638672 104.0187 4336.749512 104.030693 54043.625 104.039192 15719.948242 105.003204 4105.31543 105.020103 17562.900391 106.009933 19247.408203 107.000862 59247.984375 107.017647 17003.46875 108.044022 3747.650635 108.080627 31937.261719 109.022133 4172.102539 109.028831 13129.617188 109.040382 4843.557617 109.050385 4041.909668 109.076408 5166.953125 109.958855 33222.953125 110.012497 114112.15625 110.019745 5522.027832 110.035538 46841.113281 110.04879 30812.556641 110.060257 4252.376953 110.514511 4179.93457 110.975052 38659.777344 111.020905 22946.396484 111.027802 4950.162109 111.030594 4953.431152 111.038048 35618.203125 111.05526 4685.476074 111.063629 4006.354492 111.091949 5056.205566 112.005219 23767.785156 112.028 24987.414062 112.039116 12456.352539 112.086914 1783493.375 112.991104 22909.496094 113.008247 117146.1875 113.016273 4405.862305 113.035423 15816.566406 113.083595 10896.551758 113.090172 56830.640625 114.008629 12597.907227 114.040062 6587.03418 115.016029 6593.371582 115.023796 7582.083984 116.030678 29984.058594 116.98587 69007.65625 117.020676 5574.821777 117.038712 27351.490234 118.027557 12514.783203 118.03492 53783.503906 118.046555 3700.379883 119.001579 5993.63916 119.018028 199571.328125 119.03611 37196.367188 119.044853 12230.959961 119.054405 16769.486328 119.519745 7909.948242 120.032669 36165.90625 121.015945 4576.369629 121.03466 7346.724609 121.519684 3162.151367 122.071274 7105.48877 122.5364 4752.744629 123.012611 3617.702148 123.038048 3595.742188 124.028755 22883.335938 125.035797 42077.890625 126.054832 63395.355469 127.007675 4441.191895 127.039703 4938.784668 127.518974 5794.023438 128.023117 63357.78125 128.045273 17519.066406 128.986038 48450.605469 129.02182 17437.101562 129.039444 28587.083984 129.518448 5762.618652 130.016663 181995.03125 130.525391 4623.510254 131.001785 41954.84375 131.018967 649362.875 131.055283 97469.023438 131.064011 5904.63623 132.020401 60072.332031 132.057358 3431.109619 133.016434 12057.322266 133.033478 36615.871094 134.041138 6807.018555 134.996979 29347.878906 135.063553 4555.794922 136.023544 27778.851562 136.086914 1297607.375 137.027802 7526.587891 137.070801 5462.228516 137.090912 54207.050781 137.107086 4547.865234 140.985886 13651.894531 142.038986 27755.146484 143.00177 6072.229492 143.018845 13653.907227 144.048767 5178.542969 145.016525 23731.257812 145.034668 14005.084961 146.041046 5243.064941 146.996597 47179.46875 147.032852 53472.195312 147.049881 24588.517578 148.027802 25872.1875 149.012573 24909.955078 149.029587 120105.648438 149.048203 3994.428955 149.065948 65522.457031 150.030334 13750.02832 150.06813 5539.476562 152.985031 26728.900391 153.040894 160254.09375 153.053955 4962.592773 153.060516 19520.412109 153.102341 19701.457031 154.024338 71246.328125 154.035065 208376.53125 154.048996 50543.972656 154.087189 95736.140625 154.097488 2002547.125 155.001328 5659.995605 155.017349 22572.273438 155.036819 23652.671875 155.04718 7014.456055 155.070877 4492.220215 155.08255 27219.630859 155.100861 113639.773438 155.117813 120669.898438 155.130249 5030.402344 158.996475 45670.777344 159.049911 15640.611328 161.012421 16601.496094 161.029495 7647.415527 163.028152 39384.078125 163.04039 5444.342773 165.006714 6732.262207 165.043488 30013.232422 169.035019 3237.794678 170.996521 42743.105469 171.049835 4154.87793 172.045502 34548.492188 173.011826 16574.724609 173.029953 15428.219727 173.065445 4174.289551 END IONS BEGIN IONS TITLE=CCMSLIB00016338460 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338460 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338460 SCANS=55 83.060562 11763.404297 85.076271 17222.103516 86.059952 2925.755859 87.503563 1691.135498 95.060379 1510564.75 96.057503 13554.490234 96.06356 105141.65625 98.48494 1474.532227 99.323563 1526.869995 109.075996 8768.077148 109.886345 1707.028809 111.092148 2001.64978 112.086922 448906.8125 113.083473 3084.468994 113.090256 27381.789062 113.460991 1687.510864 114.090919 1975.461548 131.972412 1802.962158 136.08699 369365.15625 137.072205 2697.582031 137.090759 37066.398438 154.097519 647289.5 155.100891 71845.054688 155.11792 129913.382812 155.130768 2456.601562 155.153564 15760.371094 162.788071 2041.957642 END IONS BEGIN IONS TITLE=CCMSLIB00016338461 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338461 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338461 SCANS=56 55.018616 2077.996826 55.055058 3235.169678 56.05032 1893.225342 56.801971 1330.601929 56.965626 9469.580078 57.034294 5846.820312 57.070633 1330.792725 58.065784 1370.527588 58.998783 1257.431641 59.04678 1918.310913 59.049587 50978.292969 60.045109 5761.967285 65.039108 1304.47876 67.016174 6354.891602 67.054558 4699.453613 68.049751 25802.445312 69.034073 3372.972168 69.045433 5887.107422 70.065262 15954.029297 71.049873 2770.813232 72.081001 11432.21582 72.937431 3156.450684 73.028839 2030.807861 74.096703 1794.395264 79.021599 1822.274048 79.054329 1646.058838 80.049484 14520.768555 81.000839 2479.343262 81.033821 3173.144043 81.053223 2738.765869 81.070145 1852.407715 82.065422 7402.238281 83.049706 5829.816895 83.060547 34890.414062 83.065033 1547.251587 84.015495 5173.616211 84.044594 5306.996582 84.0812 7064.475586 86.031342 1331.305542 86.060257 7021.952148 87.044334 3284.651611 88.99041 2249.655762 90.94735 1882.068481 92.049362 1825.926758 94.065437 6682.14209 95.060356 3790432.0 96.044334 230622.71875 96.057465 17714.890625 96.063515 128419.179688 96.08078 1985.359863 97.028496 7956.183105 97.047813 8542.326172 98.059731 1502.591553 98.096214 1365.936279 98.975418 2180.127686 100.024437 8311.941406 102.021759 22642.611328 103.024605 3255.446289 107.000755 9788.467773 107.060699 3023.998779 107.073418 1694.444214 108.044365 28267.554688 108.081116 25860.855469 109.028519 1806.408569 109.051849 6345.854492 109.064583 2497.283691 109.076141 31589.490234 109.083588 2590.013672 109.95826 1923.582031 110.034805 2178.444092 110.060081 113451.84375 110.071426 4861.992676 110.09623 2675.752686 111.044136 1601.714355 111.055099 2579.590088 111.063293 6178.285645 112.006218 1873.130127 112.086876 1093571.375 112.991257 2092.262939 113.009399 2954.465088 113.01815 1780.807617 113.034187 10046.981445 113.083618 5316.474609 113.09034 31089.623047 113.963905 9877.577148 114.053932 1686.73999 118.034691 2916.665283 118.065407 2309.866455 119.018501 2155.124023 120.032272 6594.147949 122.059875 47142.980469 122.092384 2235.112793 123.034203 1693.480347 123.067543 6815.253906 123.091621 13641.401367 125.018913 12856.223633 126.054848 29743.328125 126.091408 6402.808105 127.040565 1644.934326 127.049286 1625.78418 127.057816 2218.703857 128.045517 2043.137573 130.016434 35157.582031 131.000778 7793.230469 131.019058 37879.023438 131.973663 2421.62207 132.019638 2706.310303 133.03392 7702.731934 135.091232 5563.47168 135.099716 2221.349121 136.038803 15683.475586 136.04924 37892.292969 136.076172 55775.246094 136.086853 779332.75 137.018997 2535.234375 137.070923 303836.65625 137.089676 44740.683594 137.105835 4170.335449 138.091324 11202.551758 140.033463 2052.659668 148.026764 5625.557129 149.01239 11549.388672 149.029495 2590.234863 151.045059 1958.553955 153.041504 14617.90918 153.063583 11695.150391 153.073654 21670.548828 153.101135 74493.1875 153.110245 49074.097656 153.138184 24712.029297 154.035324 9893.473633 154.049103 214757.015625 154.060654 82478.351562 154.085449 800032.0 154.096893 1159210.5 154.122147 77304.351562 155.028625 9659.845703 155.041245 2037.698608 155.053009 13629.231445 155.080261 142321.90625 155.100357 52713.941406 155.116943 30380.072266 155.127167 2031.908325 155.153564 2157.283691 173.038788 1744.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016338462 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338462 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338462 SCANS=57 55.935131 9620.886719 60.064453 2095.981934 67.616447 2304.688965 67.894043 1961.58728 68.943336 3061.259033 71.656906 2227.411133 72.112129 2233.814697 72.93779 4742.505371 73.945786 3400.078857 80.214554 2263.988281 89.940582 2937.682373 90.948112 4063.030273 95.060913 332602.28125 102.915871 2102.156982 107.950905 12377.196289 111.90242 2926.089844 112.087273 121519.21875 117.934784 7629.599609 125.017769 7181.884277 125.961243 9121.725586 130.982117 2456.597168 130.993057 2978.467773 134.02298 3956.321533 135.945389 62591.9375 136.087021 105889.828125 153.955887 23423.447266 154.09758 256896.09375 154.159332 2600.354004 169.522263 2375.302246 END IONS BEGIN IONS TITLE=CCMSLIB00016338463 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338463 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338463 SCANS=58 51.312782 1969.518433 56.050026 3533.057861 56.965218 21793.738281 57.03392 3284.068604 60.044765 9096.56543 64.439812 3323.717529 67.042053 3501.658203 68.049713 45745.875 70.065292 3638.658936 74.096695 3217.24707 81.045067 6157.066895 81.638863 2860.522217 82.052322 5156.701172 83.060387 70951.359375 84.044296 5082.170898 84.080788 8948.615234 84.959755 6343.426758 95.06028 8549240.0 98.975449 6489.777832 100.022934 3086.26001 105.021713 4234.005371 108.043365 4110.032715 109.076157 3255.065674 109.959015 3654.901855 110.012985 3723.859375 110.060059 8693.900391 112.021126 4496.691406 112.086792 2695310.25 112.991112 6223.310547 113.008385 12790.199219 116.985924 5211.976562 118.035599 3176.195557 119.018112 5494.834473 122.071609 2996.811279 123.078773 11370.449219 124.094559 4495.704102 126.054352 4919.86377 128.023422 4147.464355 130.016647 4254.682129 131.00174 15665.427734 131.018814 60224.425781 133.059616 24032.199219 133.560593 8090.469238 136.086792 2182376.25 137.070175 4027.92041 144.046738 5667.317383 149.012421 16117.612305 149.02948 8145.831543 154.03624 22073.011719 154.097321 3632497.5 155.027786 5390.978027 172.027481 2801.152588 172.044724 3594.592773 END IONS BEGIN IONS TITLE=CCMSLIB00016338464 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338464 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338464 SCANS=59 54.034386 2558.444824 55.018272 10660.19043 56.013657 2118.602783 56.0499 16306.178711 56.965252 5298.941895 57.033981 24408.980469 57.053349 3723.75 58.06543 10631.407227 58.998257 5183.539062 59.049847 2664.87793 59.060753 3533.624756 59.073509 3342.730713 60.044857 15557.46582 61.028782 6526.489258 62.262863 2452.78833 67.054482 2921.577881 68.049828 39077.089844 69.033829 25586.28125 70.065414 47750.316406 70.958046 6564.366699 70.97995 15029.692383 72.044579 2840.852295 72.081024 55385.324219 72.937515 5928.13916 73.028603 50409.226562 74.060188 6352.32666 74.09655 4658.078613 77.008499 10415.375 80.049736 12697.075195 81.033699 4957.526855 81.044777 53482.921875 81.070122 6376.424316 82.014053 11420.982422 82.05265 12362.141602 82.065231 16111.069336 83.049271 2988.651855 83.060471 74272.484375 84.011269 23697.527344 84.044426 19565.761719 84.080856 107545.039062 85.028214 22706.197266 85.076073 53465.5625 85.08387 3722.051514 86.059982 21020.337891 86.096504 10864.369141 86.992783 5682.869141 87.009537 2772.840576 87.018425 3109.813721 88.026413 34670.308594 88.527344 11904.630859 88.990234 30852.625 90.02375 3261.727783 91.054153 13439.428711 93.018608 5566.498535 93.044556 26328.408203 94.026321 17050.535156 94.065208 5046.664551 95.060349 4982066.5 96.014801 6294.427246 96.044411 24702.173828 96.057381 51612.683594 96.063408 296515.96875 96.08075 5247.067871 97.031357 18140.964844 97.075943 12131.459961 97.531624 3202.00293 98.059822 3771.544434 98.096626 4380.29248 98.975616 4818.796387 98.984077 34985.21875 99.044121 3911.349121 99.091911 2779.476562 100.024345 92591.453125 101.008339 62369.46875 101.025162 16309.160156 102.009743 3232.336426 102.022026 114687.867188 102.054871 4660.980957 102.091209 5596.397461 103.005989 2917.188965 103.024002 22988.560547 103.031441 27148.126953 103.038063 4124.009277 104.01252 3213.082031 104.019104 2786.428467 104.106911 28308.4375 105.003342 19373.240234 105.020546 5102.615723 105.533463 2580.484375 106.048538 4355.104492 107.000809 51953.316406 107.052818 2821.582764 107.060173 4118.714355 108.044464 11944.415039 108.08123 19561.740234 109.03109 6261.842773 109.052109 3322.745361 109.064934 3548.513672 109.076141 108104.265625 109.958748 5057.194824 110.013145 5598.290527 110.035133 73886.671875 110.060753 59408.121094 110.071373 1086537.375 111.021034 6129.032227 111.02906 30416.960938 111.037941 9500.393555 111.055275 15050.310547 111.062866 4331.953613 111.984367 12279.666992 112.006233 22591.197266 112.021408 10125.048828 112.03878 19454.462891 112.086967 1354926.5 113.008301 42049.832031 113.016663 4170.686035 113.028687 5217.222656 113.03511 6230.72998 113.070976 3108.059326 113.083763 11738.05957 113.090332 81829.445312 113.963562 11722.048828 114.008148 3546.768799 114.055206 5055.272461 115.024185 12112.021484 116.026939 5743.074219 117.021324 3706.475342 118.035172 33492.46875 119.019058 278433.1875 119.04908 10847.016602 120.019669 15728.887695 120.033279 73566.507812 120.534866 3298.943848 121.015839 8606.625977 121.033546 3779.091553 121.064621 3591.717285 122.071335 97171.546875 123.013786 2848.200928 123.079529 37547.703125 123.09198 5610.743164 124.02404 26483.484375 124.053978 3532.539551 124.075233 4291.23584 125.02652 3369.2146 125.071274 5919.149414 126.055122 30974.195312 126.077667 67849.15625 126.087288 3304.169189 126.091408 5749.830078 126.102364 4367.562012 127.038414 4132.549316 127.049431 3226.627441 127.086731 11978.585938 128.018982 21082.125 128.045288 17776.078125 128.070953 3939.773193 128.081985 10946.829102 128.985611 3257.524414 129.040283 4658.112305 129.102249 2757.064209 130.016815 170504.5 130.062622 4787.749023 130.086334 21902.869141 131.00267 5988.04834 131.01915 251824.390625 131.54274 5472.664551 132.020126 44062.925781 132.049957 3551.521484 132.958145 29664.458984 133.016251 13803.922852 133.034637 64167.800781 133.059738 96054.960938 133.561325 6306.738281 134.026245 3204.448242 135.064117 3571.538818 136.039505 12813.416992 136.050934 17356.828125 136.062088 19536.869141 136.076553 47904.953125 136.087112 1008125.625 137.029755 44551.332031 137.071152 1254132.25 137.090256 97730.84375 138.019531 4504.199219 138.030716 3669.02832 138.055374 189961.5 138.065933 24724.412109 138.075195 40482.367188 138.090729 18852.443359 142.035141 205758.578125 142.044876 8561.200195 143.018631 19759.541016 143.037521 5721.554688 144.047928 55813.613281 145.034271 11367.421875 148.02655 24896.955078 149.012115 16437.515625 149.029633 40243.394531 150.968887 43281.988281 151.045593 17563.603516 153.040939 168069.96875 153.05928 28571.970703 153.102219 42422.988281 153.128922 6144.374023 154.024719 78398.570312 154.049606 245275.796875 154.061539 28017.580078 154.071518 55984.421875 154.086243 149304.046875 154.097458 1675131.75 155.017975 31176.804688 155.029404 7552.647949 155.045044 14065.503906 155.054016 24271.933594 155.081543 441346.125 155.100891 180075.390625 155.117691 108591.453125 155.130035 4224.726074 155.154022 5017.695312 155.974472 5368.38916 156.042206 35685.453125 156.065277 240778.5 156.076797 207457.65625 156.101669 15760.426758 156.113174 28254.507812 156.149124 22911.515625 157.034698 4953.1875 160.045319 25384.707031 161.029419 5212.380859 172.952362 3753.125244 173.029526 33614.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016338465 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338465 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338465 SCANS=60 51.940529 7265.759277 55.05471 4604.578125 56.049999 1485.382568 56.962563 1842.279907 56.965267 39500.0625 57.033985 5911.766602 58.065563 1562.948975 59.049675 1216.261841 60.044765 1384.769653 65.038971 1069.414795 67.054565 6833.833984 67.935135 8455.621094 68.049919 8627.746094 68.052925 935.438477 68.94297 9046.245117 69.033752 8589.958008 69.070129 1522.119141 70.065376 5971.447266 72.081093 31582.568359 72.937393 169075.421875 73.028625 2317.964111 75.209045 986.568115 80.049713 4960.80957 81.033546 4673.401367 81.069992 6759.818848 81.285484 1085.87793 82.0653 19586.755859 83.049393 4927.466797 83.060509 8458.976562 83.929863 8610.824219 84.044472 2011.994873 84.080925 8232.44043 84.937645 2327.37793 84.959816 117175.445312 85.945587 9773.3125 86.096619 1763.977661 87.044304 2717.702393 88.95269 2116.177002 88.990479 1955.012207 90.01503 1286.195435 90.947731 63337.183594 91.054573 2006.751587 93.070068 2160.200195 94.065178 14116.794922 95.06041 1002697.0 96.057388 5120.086426 96.063576 34560.789062 96.080719 5870.641602 97.022766 2495.819336 97.991539 2451.575195 98.059937 2241.246094 98.975128 1722.602417 99.044159 2424.305176 100.024544 2628.98291 100.990921 5202.371582 101.007408 4666.527344 101.059998 2158.899414 101.940437 1796.555542 102.01503 11476.049805 102.021935 12115.637695 102.94809 8130.486816 102.970291 27292.324219 103.024467 1678.693359 103.955994 12359.482422 107.000954 6784.159668 107.049049 2000.600098 107.085869 2015.418335 108.044373 8219.753906 108.08078 98750.539062 108.530807 4935.446289 108.958458 14418.486328 109.028221 5043.959961 109.064873 2319.265137 109.076721 2158.424072 109.084053 2731.098877 109.101021 4134.766113 109.508087 6377.772461 109.958725 22593.414062 110.012627 6227.098145 110.060501 8681.701172 110.09639 6103.603027 111.020317 32662.425781 111.043869 1201.100098 111.968369 1903.909424 112.006607 1802.632202 112.038849 2016.092651 112.075989 12459.209961 112.08696 288881.59375 112.991013 4361.438477 113.008347 1618.938477 113.090485 9092.162109 113.523186 2646.671143 113.963715 355623.28125 116.002129 2432.363281 116.967117 12649.789062 117.536018 1549.351807 118.033829 1166.365601 118.513756 1432.586426 118.94323 7225.250977 119.001534 2134.328125 119.017853 2252.205322 119.950966 11229.303711 120.025536 7981.724609 120.032814 5884.097168 120.959038 1224.971069 120.980919 11720.021484 121.520416 2270.318848 121.966675 6279.165039 122.005737 2158.661377 122.528252 6143.319336 125.964371 1369.140747 126.054962 9829.805664 126.062935 1268.394775 126.091316 16048.317383 126.971848 7085.129395 127.038979 1494.449341 127.086487 1480.538574 128.985794 1672.288696 129.978104 1358.630737 129.986572 1295.300049 130.016754 19176.679688 130.525803 1789.046753 130.981995 67209.78125 131.001556 10994.545898 131.010696 14873.669922 131.019226 21561.144531 131.533615 2312.847168 131.95224 9795.089844 131.974258 171626.859375 132.020401 1696.834839 133.016739 1310.145874 133.978516 1481.177734 133.988754 7665.471191 135.091583 5978.528809 136.075851 69676.648438 136.087006 218460.625 136.110962 14178.450195 137.070435 2301.754395 137.080399 1574.266724 137.090607 7684.271973 137.115845 1756.776001 140.016052 5157.368164 140.517807 1494.487549 140.951462 4722.994141 140.985519 1372.498779 141.958588 7771.200684 142.993622 14950.792969 143.996002 2557.955566 144.982346 7686.612305 144.998474 1109.443481 146.996445 4805.114258 148.027481 2696.561523 149.01239 10070.453125 149.029587 5558.200195 149.96167 22654.871094 149.984909 1380.614868 153.065735 5971.699707 153.1026 6753.822754 153.13913 7066.174805 153.998474 9488.186523 154.036392 8845.072266 154.05014 6801.020996 154.08606 89646.125 154.097595 349776.03125 154.122589 38838.929688 154.907242 5349.944336 154.989914 2181.973145 155.069839 2448.535645 155.081406 7865.86377 155.092606 2518.625488 155.100937 16618.367188 155.117508 6044.889648 157.01712 1221.991699 157.989624 2388.830322 158.996521 1843.789551 159.969193 8820.580078 161.012405 2209.193848 162.967422 2380.430664 163.962936 2711.625488 165.007416 12440.223633 167.972412 8385.981445 172.952271 2789.522949 173.011993 1546.777466 END IONS BEGIN IONS TITLE=CCMSLIB00016338466 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338466 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338466 SCANS=61 53.13472 859.885376 56.965443 1883.66687 63.235012 857.372559 64.438705 945.96228 67.015915 3937.670166 68.049995 5228.705078 70.065605 3985.310059 72.93766 1033.609375 81.044861 3742.083984 83.060799 5351.175293 84.081085 4088.80835 94.065254 1121.035156 95.060516 523778.53125 96.058311 1556.119019 96.063683 12134.107422 109.076157 4513.45459 110.060188 7231.197754 110.071381 1241.84314 112.021622 978.16803 112.08709 140083.0625 113.000359 1137.725464 113.008202 4444.858398 113.029266 1113.087158 113.090408 4629.910156 113.963966 4569.124512 119.019066 4627.095215 123.079079 6484.609375 126.077438 6606.653809 126.091637 1947.898193 131.00946 995.3125 131.019104 25881.097656 131.974579 1353.420044 133.059555 11019.217773 133.561508 1351.197021 133.91481 962.036865 135.367493 1014.504333 136.038849 1404.981812 136.05072 1514.667725 136.087112 96683.585938 136.931183 5737.504883 137.071152 10366.758789 137.090927 1302.383545 140.509216 948.987366 144.047775 1822.654663 149.029404 3593.226074 152.043793 964.092773 153.102509 1915.995483 154.035034 7889.834473 154.049789 23704.285156 154.061371 7286.101074 154.071625 5826.864746 154.08548 24354.714844 154.097565 170612.75 154.942093 20106.146484 155.018768 2341.887207 155.054871 1139.043091 155.081528 13544.106445 155.101135 4209.242676 155.117767 1226.772095 159.990509 1108.2771 172.044968 1659.48938 172.952515 53444.785156 173.029129 3931.779541 END IONS BEGIN IONS TITLE=CCMSLIB00016338467 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338467 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338467 SCANS=62 55.018681 2520.016602 56.050308 3897.715576 56.801956 3528.522949 58.325417 1641.412109 59.049915 3901.737061 60.045143 3994.564941 63.078651 1868.71521 64.440422 3879.608643 67.01609 10164.354492 67.042511 2002.799194 67.055046 3617.752441 68.050156 30917.902344 70.065865 6247.53125 80.049995 1884.991333 81.045509 6636.582031 81.639839 2668.858154 82.052956 2526.203369 82.065979 3559.041504 83.060974 34936.246094 84.081337 16468.955078 89.826492 2187.050293 95.060837 3454057.25 96.044914 20085.21875 96.064003 3387.482422 97.028381 2312.190186 103.926277 1924.608765 108.044724 5858.97998 108.081085 3107.672119 109.052269 3896.103516 109.076721 4739.361816 109.958923 6608.444824 110.060387 30784.779297 112.087219 1075427.5 113.000183 24809.736328 118.035271 7435.67334 118.920891 5766.318359 122.071526 5091.679199 123.091934 5558.402344 126.054924 7922.939941 126.091454 3535.106689 129.734833 2138.100342 131.018723 4471.932617 131.599396 2379.605225 133.56134 2463.465576 136.08696 759011.5625 136.931015 39403.097656 137.060532 5076.849121 137.070862 42234.578125 150.747192 1997.28833 154.050369 126741.25 154.085739 178031.421875 154.097382 1233863.375 154.122528 326001.75 154.941589 77415.328125 154.951584 1347.573975 154.954468 2062.858887 155.027924 6561.382324 155.080826 15229.490234 155.100342 2430.093994 157.975082 3089.61792 166.382126 2284.463867 171.991974 3329.451904 172.01825 2575.560791 172.952286 159239.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016338468 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338468 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338468 SCANS=63 50.793831 1431.241699 53.106667 1148.341797 54.034363 1621.47876 55.018383 1710.140869 56.049965 10255.023438 56.965252 1555.68689 57.033955 7697.249023 57.053177 1937.950928 57.545811 1510.140869 58.065731 6898.770996 58.260258 1231.473389 58.998314 3012.1521 59.372116 1333.632202 60.044868 7953.898926 61.028843 1851.108643 67.015739 9739.245117 67.054306 2650.406738 68.049812 22880.333984 69.033775 11401.208008 69.045265 1636.751343 69.070282 1783.51416 69.166542 1243.651611 70.065308 26404.480469 70.980003 3793.617188 72.080994 23667.765625 72.937576 1489.526855 73.028519 22548.251953 74.06028 3652.656006 74.096611 42244.925781 77.008514 6571.20459 81.044853 47278.632812 82.01413 5845.683594 82.048508 1727.101318 82.052467 11298.637695 82.065361 3214.331787 83.060463 50614.011719 84.011353 2927.668213 84.044563 10951.52832 84.080856 61848.445312 85.028557 7434.566406 85.076294 18659.742188 85.084282 2646.885498 86.059982 7553.161621 86.096519 7484.030762 87.043701 1663.997803 88.026291 10180.226562 88.990379 8757.950195 91.054474 6877.342285 93.018768 2427.696533 93.044884 13421.425781 93.53476 2442.519043 94.065178 3287.432373 95.060341 3140041.0 96.04451 19949.820312 96.057419 29794.8125 96.063469 208886.28125 96.968758 2684.833984 97.027946 2736.928711 97.075821 1921.446533 98.059929 2160.571777 98.096222 2734.580322 98.983887 18085.175781 99.055733 1564.009399 100.024292 37867.148438 100.075859 2438.336182 101.008598 21833.652344 101.025009 7755.194824 102.022018 59679.777344 102.054977 2284.990967 102.091507 3285.798828 103.024445 11870.480469 103.031342 6140.325195 104.034126 1790.509277 104.106789 19251.433594 105.003265 8780.342773 107.000786 25571.441406 107.060684 3508.002441 108.044502 9034.173828 108.080963 7259.194824 109.039841 2672.668213 109.051964 2214.725098 109.076218 44107.25 109.958656 3202.709229 110.03492 7498.967285 110.060799 35930.382812 110.07135 1036161.75 111.020203 2983.565918 111.028831 9031.532227 111.055054 7842.899414 111.062286 1695.119995 111.091888 2742.688721 111.529854 1900.466187 112.006203 6720.413574 112.021095 11042.700195 112.039024 6895.783691 112.086952 930923.3125 113.008347 16073.775391 113.029251 12426.672852 113.058121 1704.104614 113.070976 2876.351318 113.08371 8546.894531 113.090294 61697.765625 114.039848 3021.106934 114.054649 1782.946655 114.066208 1809.474609 115.02446 7020.164062 116.026154 2143.125488 117.028824 2555.230469 118.035179 15992.959961 119.018974 61752.625 119.036285 1923.872192 119.049355 6370.125977 119.059525 1988.62146 120.019447 2508.099365 120.033424 31114.685547 121.016548 2427.67749 121.035233 6698.963867 122.044907 2370.383057 122.071312 130642.5 122.537056 2162.227539 123.012917 2093.108643 123.079048 40166.992188 123.091812 13612.375977 123.535904 2418.101562 123.544189 1698.437012 124.024353 7206.196777 124.037796 2006.092407 124.054268 7670.259766 124.083191 1483.667969 124.556648 1966.14502 125.011543 1942.573486 125.039536 2560.146973 125.071014 5769.929688 126.055389 17181.380859 126.077705 40515.746094 126.091522 2468.762695 126.102768 2270.15918 127.037445 2995.574219 127.086594 10371.076172 128.019272 10585.014648 128.07106 2137.511719 128.082047 7363.967773 128.49971 6602.925781 129.102402 6923.947266 130.0168 93193.78125 130.037292 1971.952881 130.062881 26300.976562 130.086517 16855.417969 131.019165 136614.875 131.974396 2104.113281 132.020569 13939.811523 133.034668 20866.005859 133.059677 109608.710938 133.561432 16003.077148 134.05806 3673.430664 136.07695 24254.162109 136.087097 664633.1875 137.029846 6269.886719 137.0457 8339.665039 137.061264 3966.436523 137.071274 70309.335938 137.090775 69138.414062 137.10675 4745.043945 138.054672 83361.0625 138.066132 27032.470703 138.074951 3111.80249 138.091492 15914.592773 138.102615 7696.5 139.050491 2795.779297 139.086487 3412.764404 140.081787 2476.096924 142.034912 33780.386719 142.04451 3645.932129 143.018692 3731.428223 143.038773 3634.716309 144.031769 1675.430054 144.035324 2174.177246 144.047867 44707.605469 145.035156 2582.868652 145.051376 2455.599609 147.112701 2530.773682 148.027054 19521.103516 149.011841 3333.484619 149.029236 16047.194336 151.044861 2574.645508 152.03743 1844.234985 153.041458 19167.326172 153.064407 7684.846191 153.102081 45182.273438 153.138504 9703.858398 154.024399 7884.649414 154.035278 14647.483398 154.049637 95771.523438 154.061615 17480.849609 154.071304 29860.900391 154.085709 128053.945312 154.097382 1181634.5 155.018906 13999.804688 155.044205 6182.651367 155.055557 13323.749023 155.068527 2081.942627 155.081207 111732.898438 155.100845 116622.617188 155.117676 91639.546875 156.042145 222498.015625 156.065079 104425.015625 156.076691 213597.59375 156.101807 10629.001953 156.112991 34722.925781 156.149155 8043.212891 160.044983 3200.642578 161.029922 3099.826904 163.122787 1853.290405 173.029816 16826.117188 174.031174 1773.335571 END IONS BEGIN IONS TITLE=CCMSLIB00016338469 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338469 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338469 SCANS=64 51.569122 1832.894287 54.034283 2081.005859 56.049873 14012.359375 57.033985 7741.705566 57.053101 2041.935669 58.06554 5097.368652 60.044865 2117.714111 61.040035 68757.570312 63.538589 1716.836914 63.709431 1727.136597 67.054604 3004.55542 68.049782 20842.314453 69.033592 2851.917236 69.045174 1935.426514 70.065407 24969.806641 71.049255 2594.528809 72.080879 13954.848633 73.028816 3930.619385 74.096642 28343.005859 76.07592 41273.910156 77.072716 2104.376465 77.079231 23789.011719 78.075729 3303.300049 78.079834 33203.457031 79.054131 2130.162354 80.049606 3857.411865 81.033791 2796.552246 81.044701 19630.277344 81.069893 2013.547607 82.052696 8034.48584 82.065331 4396.342773 82.925758 1896.770874 83.060486 55910.660156 84.044342 10356.84082 84.080795 17680.650391 85.076118 11992.692383 86.060028 10866.555664 88.990372 2951.562744 91.054016 3010.83374 92.049469 3290.206543 93.044838 17517.347656 94.065392 8184.144531 95.060341 2891462.25 96.020546 3811.149414 96.044563 17278.785156 96.057381 24589.191406 96.063469 167733.03125 96.080673 8760.385742 97.027855 2277.695068 97.075867 3178.346436 98.059921 2410.622559 98.975365 2982.204346 98.983902 20501.017578 99.055794 2484.385742 100.024422 12448.668945 101.008072 4882.67334 102.021843 21540.642578 103.024597 2087.171387 104.106712 6425.671387 107.000854 11939.768555 107.0606 8189.848633 108.04438 10689.092773 108.081146 3090.167236 109.03968 10634.895508 109.052231 3205.732178 109.065178 3078.97583 109.076164 61714.472656 109.959358 3914.251953 110.059464 33166.621094 110.071365 1092616.75 111.055283 14815.228516 111.062958 3571.100098 111.091698 39576.875 112.036972 70133.4375 112.086967 864582.6875 113.008278 8314.138672 113.071228 4354.027344 113.083664 8051.092285 113.090347 51054.179688 113.96434 3132.150391 114.054955 2523.304688 114.066437 4963.617188 116.986145 3584.457764 116.997314 2715.609375 118.034683 2149.920166 119.018707 16224.839844 119.03035 19136.943359 120.032524 9809.027344 122.071312 19407.871094 123.079155 4489.98877 124.05397 2200.046631 124.096375 2003.967407 125.011169 2404.027832 125.071304 25570.173828 125.108246 2065.290771 126.055084 17219.410156 126.077538 42368.875 126.091606 8845.1875 127.086815 11172.195312 128.019501 3549.263184 128.071442 2653.671875 128.081833 9563.4375 130.016907 40642.921875 130.063141 20507.988281 131.019165 48052.457031 132.958282 2821.572754 133.034912 4077.252197 133.049393 3058.948975 133.059464 15446.813477 135.007263 2532.435547 136.039276 9296.009766 136.048843 65024.296875 136.087143 602787.25 137.041504 9852.206055 137.061005 11464.401367 137.071136 324984.125 137.090424 60301.144531 137.106689 28314.539062 138.01683 22420.234375 138.055206 98943.945312 138.066193 21784.529297 138.075104 7908.754395 138.09201 12827.542969 139.086594 2518.989258 142.035126 12761.146484 144.047913 8633.645508 146.996628 2346.889404 148.027618 4657.314453 149.030167 3358.727051 150.96843 1952.00061 151.045654 2557.807617 153.041733 15132.730469 153.065887 84916.453125 153.102142 35080.507812 153.137894 2176.294434 154.025253 5761.666016 154.050049 274396.75 154.061111 35695.726562 154.071335 46549.101562 154.086243 103446.25 154.097458 1036284.75 155.030228 7163.032715 155.04306 94650.132812 155.053848 37975.617188 155.081512 349597.59375 155.101135 101307.820312 155.117996 85612.296875 155.15419 2457.262451 156.030304 5251.945312 156.042175 165100.015625 156.065353 119555.453125 156.077026 217324.734375 156.102112 21325.441406 156.11319 11116.525391 160.044296 1905.453247 161.040482 4404.206055 173.028488 2909.638184 173.041611 9601.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016338470 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338470 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338470 SCANS=65 80.049713 4007.401367 81.04512 1595.495483 81.070267 1465.95166 82.065437 6546.327148 83.0606 20918.576172 84.044647 3743.833496 84.055901 1446.9552 84.080849 10610.810547 85.0513 2129.185059 85.064796 7572.15918 85.076248 1183.095825 86.059837 1026.511719 94.065285 9234.883789 95.060471 1124584.375 96.056015 1089.276611 96.080872 13585.004883 97.07029 1699.212524 97.076164 23893.638672 97.08213 1762.468384 98.060257 1021.940796 100.02462 3888.856934 107.060806 1378.5448 108.044785 3226.542725 108.063881 1283.092651 108.080849 21540.333984 108.539932 919.036011 109.039787 1575.344116 109.064934 2204.468506 109.076294 23438.632812 109.083527 2270.888184 110.035088 6315.275879 110.060181 6538.24707 110.07164 963.880554 110.096489 1763.823608 111.03183 1719.861938 111.038307 11876.957031 111.05587 1548.088257 111.064095 1244.984253 111.091736 9745.870117 112.039886 1891.350586 112.087036 329714.90625 113.033974 935.830505 121.536057 935.377747 122.060043 21363.574219 122.096283 8180.987305 123.055397 9125.125 123.09185 4248.385742 125.071259 6944.189453 126.055344 11647.350586 126.064453 1694.195435 126.091423 4861.412109 126.102692 10824.501953 126.111168 2026.998047 128.045425 1088.088989 129.049026 2024.121948 130.017044 1653.000366 131.010712 4897.441406 131.019165 15832.205078 136.048233 4407.289062 136.07579 46252.167969 136.086853 287196.6875 137.034653 867.613647 137.047318 791.870911 137.059662 3942.917236 137.070862 38998.988281 137.080765 5497.186523 137.107239 25708.318359 140.032959 1028.118164 144.050262 5102.322266 148.972046 1120.084839 149.029755 3982.810059 153.051651 1057.473145 154.024078 6748.654297 154.044983 51003.144531 154.069824 22005.912109 154.086151 143361.71875 154.097351 651796.3125 154.10762 46305.613281 154.122604 106669.734375 154.13385 31155.246094 155.029007 27145.117188 155.045456 1799.966553 155.080856 1597.708008 162.061096 4847.371582 172.045334 2004.443237 END IONS BEGIN IONS TITLE=CCMSLIB00016338471 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338471 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338471 SCANS=66 50.530888 1787.384033 55.018467 2489.686523 55.227047 1822.136841 56.049938 2819.496338 56.965229 3797.293945 57.033974 6263.696289 57.668571 2221.031006 58.065552 3121.60498 59.049652 7549.129395 60.044842 5485.594727 60.430962 2053.312012 61.028824 2475.454102 64.438141 3137.426758 64.439522 4889.409668 67.054527 2411.687256 68.049828 19443.279297 68.982346 2496.375244 69.033821 10336.303711 70.06546 12716.754883 70.133194 2202.429688 70.134842 2310.952148 70.835838 2103.279053 70.980019 12981.599609 71.354691 2339.868164 72.081085 7860.993652 72.937447 9362.597656 73.028664 36566.363281 73.289749 2099.761719 73.727592 2385.081787 74.09668 3649.895996 74.811569 2075.493652 78.157249 2045.016113 79.021172 6586.367676 80.397186 2319.316895 81.033638 4265.961914 81.044853 2741.63916 81.069984 4946.066895 81.639015 3206.477295 82.014008 11486.921875 82.05265 5838.130371 82.065178 4018.021729 82.923874 2737.7854 82.998055 2815.230957 83.060509 45985.015625 84.011421 18380.458984 84.044571 2451.166016 84.080933 10608.866211 84.529053 4125.329102 85.028557 9334.266602 85.076096 6949.335938 86.096634 5047.576172 86.9925 2738.446533 88.026337 7757.127441 88.990234 14370.850586 91.124924 2231.343506 93.018578 7631.162598 93.044838 14971.793945 93.047508 2324.544922 93.519516 2284.8125 94.065002 2148.602051 94.997719 2661.843018 95.035187 3275.389648 95.04911 4390.437988 95.050163 5291.08252 95.052292 9368.717773 95.054138 21211.185547 95.05545 22608.865234 95.060387 3107473.5 95.065514 10918.707031 95.066765 22181.214844 96.014885 2374.921631 96.044296 19976.880859 96.057449 27155.054688 96.063713 174096.734375 96.066116 5454.597168 96.080826 3944.236084 97.028381 20309.355469 97.076248 2412.307373 98.096069 2328.051514 98.975433 3524.702881 100.024277 23251.142578 101.008415 43662.839844 102.0093 4904.181152 102.021538 26954.921875 102.524033 3099.817627 102.841461 2638.578613 103.031754 4029.221191 104.012436 3296.621338 104.52652 4814.000977 105.04274 2772.383789 105.754768 2451.458984 107.000931 7119.130371 107.060638 3923.056885 107.531761 4656.981934 108.044647 6031.473145 108.080956 3785.932373 109.028481 3860.960693 109.076241 25934.630859 109.959038 4463.56543 110.034981 2532.150146 110.039688 3391.546875 110.060516 26047.058594 110.062637 1533.128296 110.071411 666028.5625 110.079277 5738.133301 110.096519 2937.673828 111.020439 3157.382324 111.029007 5835.29834 111.055428 5608.280273 112.006363 25467.185547 112.027718 2556.480713 112.039833 3395.471436 112.076653 5198.969727 112.087036 883344.6875 112.999985 2923.040283 113.008438 40039.667969 113.084099 10592.969727 113.090279 45456.398438 113.093956 3089.950439 113.53183 7432.724609 113.96389 23841.769531 114.009453 2942.755127 115.024178 3621.368164 119.019112 41494.808594 120.032646 3257.206787 121.016747 4775.750488 122.060135 3151.76123 122.53717 14641.691406 123.037491 2511.285889 123.091629 10835.952148 123.535629 5017.783691 124.024597 46866.460938 125.025375 4710.884277 125.071037 3590.469727 126.02227 3601.44751 126.055145 7964.306152 126.091476 3224.314941 127.196335 2889.983887 129.702805 2325.019775 130.017136 61484.40625 130.022461 2980.436523 130.024246 4190.451172 130.063187 4350.865234 131.019257 68477.851562 131.542587 6908.007812 131.974503 5337.677734 132.020233 9556.467773 132.944931 2691.809814 132.958603 4344.955078 133.034958 8888.383789 135.092072 4036.109131 136.02475 5053.762207 136.039291 5083.163086 136.050949 2462.313477 136.07666 18736.5625 136.087296 695745.5625 137.060333 7569.93457 137.071304 288425.71875 137.084488 9399.297852 137.090576 65283.882812 137.096024 4117.71582 138.01651 4366.774902 138.055176 7753.452148 138.07489 7863.958496 138.091766 3622.382812 142.035126 40505.265625 143.019104 2913.544434 143.036545 2728.750977 144.032654 4420.904297 145.034851 2877.887451 149.029678 4928.469727 153.040649 7458.835938 153.053802 11989.154297 153.060226 40762.097656 153.066193 11442.135742 153.073914 8122.612793 153.102478 39389.046875 153.110733 5499.910645 153.138733 3731.390625 154.035294 12335.234375 154.044952 3741.382568 154.05011 77102.015625 154.061722 8050.819824 154.06955 3290.111572 154.080719 4991.451172 154.087677 129132.851562 154.097595 1114490.375 154.110535 5974.330078 154.122574 9925.428711 154.12851 2852.984619 155.018936 19177.177734 155.042999 11728.986328 155.053482 7525.914062 155.071976 3952.448242 155.081619 163148.125 155.088455 5576.424316 155.094772 15726.722656 155.100708 87361.359375 155.117844 14331.411133 156.042191 14192.331055 156.065567 8869.575195 156.076767 131190.390625 156.101746 6515.999512 156.149521 3299.461914 167.018906 3118.096191 172.045319 3683.007568 172.952637 2575.613525 173.029709 5901.492188 END IONS BEGIN IONS TITLE=CCMSLIB00016338472 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338472 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338472 SCANS=67 52.036343 2602.934326 53.473057 1922.453003 54.034145 2448.418701 55.018456 2195.425537 56.050003 3539.255615 56.965176 13493.663086 57.033955 12283.833984 58.065647 2948.754395 58.998154 2348.168701 60.044777 4363.017578 61.028728 2621.597656 62.778717 2159.718994 63.41431 1984.42749 64.439644 3995.270996 67.020958 2316.854004 67.054543 3533.943604 67.778038 2174.489258 68.04982 29990.814453 69.033722 2568.302002 70.029083 4874.464355 70.065475 22093.015625 70.980011 2868.732422 71.9403 2990.783936 71.952171 11747.017578 72.081146 12267.404297 73.028687 29717.492188 73.61261 2222.44751 73.727463 2278.726074 78.529137 2804.63501 79.097221 2555.36377 81.044807 57313.378906 81.639061 2707.199707 82.013893 28960.548828 82.048149 2660.559326 82.052734 2895.065186 82.065422 2872.060791 83.060516 48640.808594 84.011406 2952.608887 84.044647 15899.037109 84.08091 20576.916016 84.529076 3216.218506 84.959732 5962.621582 85.028481 4088.173584 85.076096 3162.438721 85.536835 2334.941895 86.008888 4965.398926 86.059975 5337.503906 86.992874 2634.382812 88.026344 3865.748535 88.526695 3129.986084 88.990295 4452.744141 89.02494 2384.111816 90.967125 3198.669922 91.05442 4062.661133 93.018723 2511.881104 93.534401 5879.601074 94.026268 5522.283691 95.023911 3186.544922 95.060371 5390796.0 96.015205 3105.094971 96.023682 3837.843506 96.044212 15583.070312 96.057663 36831.601562 96.063835 251749.46875 97.028519 4019.739502 97.031693 4311.544434 98.975151 4402.702637 99.055519 2583.25708 99.534157 3108.233154 100.024284 75969.335938 101.008476 12510.404297 101.325531 2382.153076 102.021217 19922.865234 102.024719 3070.911377 103.025131 11781.479492 103.031593 26918.982422 104.019196 12646.282227 105.534477 3052.3125 107.001099 11555.854492 107.531662 5640.830566 108.0811 2818.427002 108.978271 4582.619141 109.039803 3116.496338 109.075996 89120.84375 109.95871 15645.74707 110.012871 3318.9021 110.035309 3162.160889 110.056664 3516.056641 110.060539 52935.519531 110.071335 56082.703125 110.084045 2585.27002 111.028969 9360.105469 111.038406 11604.331055 111.055611 2739.827148 112.006355 3787.777588 112.021538 11847.700195 112.032219 2680.981689 112.03672 4222.283691 112.055283 2787.317627 112.087334 1464431.25 113.008453 28560.660156 113.029747 4501.306641 113.034966 20115.75 113.083908 15604.887695 113.090179 76859.5625 113.09417 4176.890625 113.531883 4660.585938 113.963966 5269.17041 114.003792 4977.948242 114.040169 4297.392578 114.055191 2716.508789 115.016129 2944.240479 116.537422 3043.765381 118.034889 19517.167969 119.01915 29187.625 120.032372 2664.674805 121.015686 2635.578613 122.045647 3024.959229 122.071205 90073.367188 122.536934 15799.397461 123.013725 6001.361328 123.078995 25367.535156 123.545387 9934.283203 124.024956 17524.873047 124.055046 4693.921387 126.025757 10807.097656 126.055244 26821.103516 126.077438 41979.519531 127.087181 8388.203125 127.196648 2609.531006 128.019806 18190.535156 128.499832 24644.535156 129.49852 2535.05249 130.017242 35436.351562 131.001526 2490.629883 131.019989 102369.015625 131.024994 3747.56665 131.542206 2900.141846 132.014984 20863.691406 132.019302 5127.809082 132.020752 4791.914062 132.050964 3761.531738 132.550385 12598.696289 133.034439 5064.255859 133.059952 94542.65625 133.561417 11712.645508 135.03093 10222.145508 136.03978 4719.625 136.051071 2881.871094 136.062363 9691.788086 136.087204 1106897.375 137.046448 34212.488281 137.060257 30004.857422 137.071274 1112244.875 137.090912 75942.28125 137.107834 12506.378906 137.119247 2410.248291 138.022247 2643.679932 138.055313 11688.199219 138.067627 3170.387939 138.074554 9469.165039 138.091476 13593.910156 142.034897 37202.34375 142.497726 14296.147461 143.019501 9776.878906 143.028427 4121.763184 143.496841 8923.397461 144.047913 19630.175781 146.570679 2578.820312 149.030716 12845.657227 153.010452 2695.98999 154.025299 4738.987793 154.035278 14822.527344 154.044342 35153.894531 154.049789 97341.117188 154.061569 11101.958984 154.072906 36364.410156 154.086975 149056.34375 154.097824 2117095.0 154.942291 3553.145508 155.019165 13069.243164 155.028152 17321.205078 155.045715 3723.109131 155.05304 4719.998535 155.081451 412307.03125 155.095169 22258.074219 155.100479 160298.078125 155.118057 122452.445312 156.042084 5365.501465 156.066116 12114.59668 156.077133 9715.710938 156.102097 3029.173828 171.025528 3708.357178 172.953308 4635.276855 173.029922 15348.314453 END IONS BEGIN IONS TITLE=CCMSLIB00016338473 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338473 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338473 SCANS=68 56.050159 1108.716675 56.965355 2038.212891 58.065609 1560.469116 67.015938 10880.267578 68.049896 9918.929688 70.065582 5199.320312 75.379745 955.105591 77.008743 1160.938843 78.448936 956.02533 80.049835 2118.33374 80.748772 1059.035156 81.034058 1038.389038 81.04496 6449.105469 82.052498 1677.414062 82.065353 1385.193115 83.060699 9888.716797 84.044655 1692.802002 84.080948 4643.069336 84.960106 960.123413 86.916397 1079.196167 94.065331 2169.131836 95.060516 1030808.25 96.045128 1403.963501 96.057388 4492.22998 96.063568 24875.316406 98.060074 1857.005493 100.024132 1704.097046 101.008842 2728.516602 102.081055 1275.130371 104.013466 1042.376953 105.003555 1247.434082 108.044586 2082.211914 108.080978 1629.062988 109.076378 14709.800781 110.060341 17057.523438 110.0718 1519.179199 110.084419 1436.615601 111.091972 1960.980103 112.021454 2278.98999 112.08709 315422.75 113.008492 7005.568848 113.09053 6582.468262 118.035324 1525.440308 119.019135 11769.106445 122.071373 4081.554932 123.079193 5949.524414 123.092628 1928.021729 124.095505 1669.407837 125.071396 1131.873779 126.055656 2239.816406 126.077621 17949.808594 126.091797 6580.516113 131.019165 50806.144531 133.059753 16146.581055 134.999207 2289.895996 136.039246 1533.527222 136.087158 202251.15625 137.071182 38131.847656 137.090805 6815.060547 144.048737 5923.158691 149.030212 2355.588867 152.610611 1092.380371 153.102463 7572.933105 153.138794 1358.171753 154.023209 1615.929932 154.035172 9343.755859 154.050217 47949.492188 154.061737 12061.351562 154.071991 15097.551758 154.085693 71978.898438 154.097992 318975.34375 154.942352 5333.188965 155.019287 5843.972656 155.054077 2629.474121 155.081573 41067.335938 155.101608 9263.06543 155.117462 8189.012207 162.993851 2175.472656 172.045807 1479.957153 172.952789 13293.274414 173.030365 4698.592773 END IONS BEGIN IONS TITLE=CCMSLIB00016338474 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338474 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338474 SCANS=69 52.06345 1057.41626 53.5616 965.252136 56.050072 1426.800781 56.965343 5222.985352 57.034088 2436.150879 58.065628 4812.707031 59.073582 1015.475525 59.842884 1060.112793 61.648415 997.500977 63.748344 1381.574585 64.016235 2191.739258 67.015808 160041.5 68.019318 1246.969116 68.049881 6571.614746 69.033745 1457.812744 70.065384 2272.415283 70.980011 12067.389648 72.081207 2707.465576 72.937431 1535.101562 73.028763 14199.200195 73.674675 1145.50769 79.021584 1581.793091 80.049461 1309.120605 81.044838 21238.21875 82.013977 6659.844727 82.063011 5860.139648 83.060577 14388.166016 84.011497 15219.724609 84.080956 5161.647949 84.959808 7404.550781 85.028206 1846.563843 85.076118 4937.315918 88.026337 10506.446289 88.112213 2912.608398 88.990372 24303.333984 93.01857 4893.779785 93.533859 1575.085327 94.02578 1151.181396 95.010399 24804.458984 95.06041 1523937.5 96.014824 1575.270752 96.04406 2876.807617 96.057442 5377.115234 96.063591 44959.449219 96.069305 2374.245117 100.024338 63326.0625 100.030968 2337.402588 101.008461 6369.355469 101.025345 4898.675781 102.021988 124058.257812 102.091591 1493.161377 103.025558 9960.404297 104.012474 2106.845947 104.106796 9747.962891 106.004219 2485.315674 107.000862 74863.726562 107.006851 3100.846924 107.06002 4871.755371 108.004288 1589.989868 109.076103 28197.841797 109.504059 2050.283691 109.958588 1547.022705 110.013565 4312.957031 110.03511 2515.80127 110.060417 14463.566406 110.071556 2466.063477 110.083702 1398.532227 111.020714 1402.604004 111.028709 2604.713867 111.089287 27060.017578 112.006363 17036.753906 112.021278 1473.825928 112.086945 422435.4375 113.008736 5098.791992 113.083504 1931.253052 113.090202 15258.481445 113.963654 8392.097656 114.039963 2598.164795 114.853691 1388.756104 118.035004 27990.197266 119.018829 14592.331055 119.036148 2823.591553 120.032486 52513.703125 120.040657 2340.870117 121.036201 2276.393311 122.071312 111934.789062 122.537041 7057.595215 123.040375 1289.944458 123.079178 5265.84082 123.091927 9254.438477 124.024536 6047.025879 125.011459 17102.103516 126.02182 5380.416504 126.055176 2372.44458 126.077583 14249.94043 128.019333 2179.966309 129.020905 5387.922852 130.016754 205422.65625 131.019608 61661.027344 131.543091 1607.553101 131.974014 5136.692871 132.020126 1302.540771 132.049789 1493.119751 133.059448 16089.93457 133.561035 1763.964233 134.023117 1216.96228 134.057663 1453.834595 135.091721 2502.789551 136.024185 1158.221191 136.048218 31030.455078 136.087006 308566.46875 137.07103 158208.625 137.089111 11845.989258 137.499802 1483.078613 138.016479 5563.500977 138.065689 1504.464722 138.091599 2473.38501 140.512863 4499.810059 142.034821 21158.833984 144.04834 2308.995605 148.027145 35765.398438 149.008789 1248.931763 149.030289 10990.470703 152.020844 1559.658813 153.040817 5856.588867 153.102051 34130.136719 153.138824 11792.123047 154.035385 8309.192383 154.049835 34249.882812 154.084183 624840.3125 154.097534 560577.0 155.018158 5809.930176 155.04277 7313.182617 155.05423 2685.504883 155.080246 54320.871094 155.099792 21245.748047 155.117798 19050.591797 155.129456 8867.185547 161.02829 1465.78772 166.002457 1511.388306 172.046143 2705.709717 END IONS BEGIN IONS TITLE=CCMSLIB00016338475 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338475 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338475 SCANS=70 52.332424 2089.177002 54.034164 1620.966919 55.018475 2394.599854 56.050022 5244.205078 56.96521 16811.304688 57.033985 15448.424805 57.219086 1972.873779 58.065666 3522.220947 58.998173 4349.757324 59.049572 2290.483887 60.029575 2059.01416 60.044838 16245.363281 61.028748 4198.61084 62.128258 1876.926392 64.016121 2978.688965 64.439667 2658.6604 64.443344 2488.501465 67.015762 557203.875 68.019257 13167.730469 68.04985 30719.326172 69.033745 5078.487793 70.065529 11037.232422 70.980316 3566.895508 71.940613 4580.776855 71.952179 31824.966797 72.081123 16219.15332 72.937378 17278.009766 73.026672 3801.516113 73.02874 99081.398438 73.030815 2998.168701 74.031967 3424.373291 74.096634 42392.109375 77.008682 3856.250977 78.529167 3249.835449 81.044746 27814.0625 82.013985 117947.664062 82.052765 4680.078613 82.062996 20719.136719 83.060562 37784.195312 84.011429 13628.729492 84.04467 4998.321289 84.080864 3383.800293 84.959747 34327.117188 84.995422 2157.294434 85.028336 18279.072266 85.076126 5411.576172 86.008911 13366.552734 87.009834 2363.72876 88.026405 25294.771484 88.112221 9700.667969 88.365768 2377.898193 88.515266 3049.487061 88.990326 5294.251953 89.630775 2215.70166 90.015129 2821.716797 90.091324 2669.726318 90.947815 2563.827881 91.024376 3972.165039 92.526237 5263.139648 93.018677 24778.123047 93.044708 3398.06665 93.534431 12532.104492 94.026299 2894.291016 95.010315 86452.929688 95.023949 2560.227539 95.03405 10080.022461 95.060402 5079157.5 95.085037 7014.714355 96.014793 12819.148438 96.044693 8198.825195 96.057617 46083.566406 96.063873 292765.4375 96.066574 9977.24707 96.968742 2790.371338 97.028549 8591.304688 97.031723 4568.433594 97.991165 2537.280762 98.526535 2472.689453 98.975624 15774.603516 98.98452 10078.638672 99.534187 3226.682373 100.024353 537783.25 101.008469 15576.711914 101.02536 13655.883789 101.523216 2721.969482 101.531944 3292.842529 102.021828 17517.0625 102.023781 33742.761719 102.524117 4532.130371 102.539871 4430.502441 103.022194 5409.895996 103.025665 12793.611328 103.031578 21975.341797 104.01915 20570.167969 104.10733 12028.583984 104.526817 3758.976074 105.003334 2044.953857 105.020172 8868.058594 107.001144 15655.958984 107.060471 4588.069824 107.5317 5030.744141 109.028503 2560.222656 109.039841 4347.755371 109.076027 27284.167969 109.60688 2621.383789 109.958771 28175.091797 110.009071 3710.714844 110.012611 19793.419922 110.060532 12584.458008 110.071449 304649.75 111.020683 3965.205566 111.029068 18674.066406 111.055649 2890.725342 111.518326 4627.283691 112.00695 4060.40625 112.021568 5288.552246 112.02832 3673.160156 112.036758 2896.741699 112.087357 1540737.125 112.967117 5359.508789 113.008614 19595.242188 113.029785 3820.295654 113.083946 13850.222656 113.090714 86689.796875 113.531868 24530.058594 113.964027 39857.871094 113.986511 3853.496094 114.00383 13539.541016 114.03212 3459.783203 114.040215 55280.1875 114.048294 2836.038574 114.539703 10377.637695 116.53746 9232.793945 116.986237 13116.719727 117.020447 2647.124512 118.03495 139901.0625 119.019241 47038.191406 119.035782 3031.402344 119.519524 2915.834229 120.03241 4360.180176 121.016983 4265.17334 121.03656 5096.837891 122.030342 4520.42334 122.071907 105028.34375 122.520897 2494.464844 122.536957 31297.884766 123.040298 10522.021484 123.074615 8481.236328 123.079147 17863.935547 123.53566 4539.727539 123.545425 8125.260254 124.024872 36362.15625 125.018707 2669.047363 125.071091 4285.810547 126.025795 11657.261719 126.055321 10315.761719 126.078133 35967.253906 127.087219 2296.900635 127.196007 2811.174316 128.019806 31978.226562 128.023911 6513.760742 128.499954 3695.125732 128.524826 2428.286621 130.017258 52343.636719 130.063019 21240.810547 131.002274 3658.644287 131.019974 98382.195312 131.542847 17854.275391 131.974762 15263.612305 131.997055 4064.280518 132.014236 48695.503906 132.019348 5100.344727 132.022232 5669.202637 132.043808 3895.02002 132.050797 25256.921875 132.489655 2864.726562 132.55043 2461.037109 133.035217 12501.108398 133.059952 49824.890625 133.561462 8294.233398 134.045181 2654.35376 134.057693 4232.609375 134.666336 2743.624023 135.031601 15645.847656 136.062408 13463.194336 136.087219 1236755.625 137.060104 18414.496094 137.071411 72482.195312 137.085037 15413.0 137.090988 97747.179688 137.10788 4265.958496 138.022385 15477.463867 138.053055 4011.601562 138.066895 11699.443359 138.0923 13836.624023 138.524292 2483.227539 139.508392 2495.01123 141.051208 11360.330078 142.035004 92845.15625 142.043869 3481.084473 142.497772 3410.920166 143.019547 3942.154297 144.027435 2241.397705 144.033173 10388.115234 144.047943 7840.881836 146.030258 3332.586426 146.996628 2201.751221 149.01265 2668.219727 149.029907 11542.97168 150.007965 2627.818115 150.025406 9414.270508 154.035217 34611.175781 154.049744 51960.136719 154.062515 19284.242188 154.07341 40751.417969 154.084244 2247210.5 154.097809 2241160.25 155.019211 11739.137695 155.036606 3038.81665 155.054001 12137.753906 155.081467 226873.171875 155.087891 144842.140625 155.095215 24509.039062 155.100479 181599.25 155.118134 26008.806641 155.12912 2976.351807 156.042099 269208.1875 156.04953 3810.733887 156.066162 11289.305664 156.077118 67112.507812 158.996246 3278.316406 160.04541 3597.503174 161.029358 3329.05542 162.977325 2345.080322 165.051498 3615.656494 172.045242 9280.40625 173.029968 9838.188477 END IONS BEGIN IONS TITLE=CCMSLIB00016338476 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338476 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338476 SCANS=71 52.625687 4411.3125 54.034225 10934.995117 55.018333 10748.450195 55.054729 4763.663574 55.502686 3828.393311 55.961941 4866.119141 56.049995 69010.34375 56.801643 5767.894043 56.965271 32607.480469 57.033981 71493.179688 57.053364 10832.1875 58.065605 25766.822266 58.749516 4100.824219 58.998226 28059.193359 60.04488 47064.074219 60.056053 10312.935547 60.264137 3655.815674 61.011028 5507.958008 61.028908 29244.974609 64.439613 10630.226562 65.060814 13262.416016 66.445549 4496.478516 67.041931 5245.782715 67.054558 9581.760742 68.046707 4454.213867 68.049843 97328.023438 68.982628 5365.958984 69.033882 34034.300781 69.070137 8511.037109 70.06546 89308.421875 70.134903 5746.132812 70.980026 47725.25 71.013016 4624.450195 71.049484 6000.622559 71.952209 24252.507812 72.081047 99501.75 72.937386 83857.570312 73.013847 7542.660645 73.028694 371181.34375 74.032013 11773.223633 74.060265 11264.544922 74.096687 5798.496094 75.044472 5243.717285 77.008575 11066.871094 77.521309 5072.062012 77.909172 4791.032227 78.486679 4685.893555 78.52906 29788.675781 78.565987 11907.316406 78.850639 5114.183594 79.021194 42517.117188 80.526665 7615.737305 81.033646 13016.913086 81.044876 199822.390625 81.63903 11275.581055 82.013954 716120.0625 82.052704 25661.34375 82.065392 12204.505859 82.997665 11688.568359 83.014778 55306.640625 83.060539 188161.0625 84.011459 67734.875 84.044563 29024.576172 84.080917 259524.6875 84.528992 13094.783203 84.959824 22734.902344 85.013512 5506.23877 85.028496 82780.257812 85.07608 110690.828125 85.084297 13033.666016 85.537086 6423.685059 86.060287 23743.066406 86.096642 32661.707031 86.526451 68425.570312 86.992615 8122.068848 87.018547 9119.529297 87.026695 7323.361816 87.525337 6368.668945 88.02636 129634.71875 88.075813 6861.079102 88.526611 11894.066406 88.990295 54465.542969 89.025146 6564.912598 90.091446 7414.114258 90.528992 12524.476562 90.947716 8822.169922 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103.031662 72201.015625 103.5326 4678.199707 104.012718 6420.021484 104.526535 31367.572266 105.020523 10592.358398 105.525337 8784.929688 105.534454 11183.604492 106.048943 7055.387207 107.001068 40979.230469 107.060448 9155.391602 107.531807 24948.080078 108.044701 7721.420898 108.080971 10169.836914 108.539635 33173.195312 109.02845 8399.865234 109.031715 8250.21875 109.040733 6279.211426 109.076294 186231.296875 109.958641 6516.401855 110.009125 14512.143555 110.013115 26630.21875 110.034904 24148.660156 110.060631 64431.066406 110.071526 1471488.875 110.268036 4841.16748 110.537155 6960.288086 110.975479 10693.44043 111.020592 12621.021484 111.029152 52781.566406 111.055496 10563.005859 111.091904 20697.150391 112.006454 61267.261719 112.009926 9980.879883 112.021729 25455.269531 112.028107 9968.980469 112.031921 7107.023926 112.036354 5988.581055 112.039871 7028.727539 112.087143 4583717.0 112.967041 8375.847656 113.0 26054.189453 113.008537 49595.5625 113.017723 6652.501953 113.029602 25458.150391 113.03476 45958.867188 113.058777 6761.137207 113.084442 50411.191406 113.090439 253168.609375 113.094391 9794.015625 113.532028 78392.296875 113.963966 180584.546875 114.033768 6146.064453 114.036537 9972.532227 114.04023 204779.203125 114.066521 8118.722656 114.518654 7308.910645 114.530571 9072.257812 114.539787 10186.818359 115.011719 29013.849609 115.01564 5662.047363 115.024315 29804.888672 115.041206 11724.648438 115.566246 11831.041992 116.071068 12656.671875 116.528427 6371.443359 116.537216 7463.368164 117.020424 5603.266602 117.029053 8758.435547 118.035126 405026.0625 119.019257 155315.359375 119.036049 23107.242188 119.040047 6817.46875 119.049438 64562.847656 120.032623 22755.587891 121.065041 9475.316406 122.071571 356486.03125 122.537216 131533.546875 123.041077 66251.640625 123.074905 23291.105469 123.079422 88295.171875 123.092056 9736.666992 123.518303 7258.984863 123.53624 8987.479492 123.545044 38363.820312 124.024757 183840.40625 124.054749 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8282.387695 137.046402 63755.121094 137.060501 112420.367188 137.071457 1522626.0 137.084625 27598.757812 137.090683 256065.296875 137.108093 7776.019531 138.022446 37462.714844 138.040176 10798.204102 138.055496 156589.625 138.066833 97606.539062 138.074738 57443.464844 138.091766 12191.525391 141.051468 30336.189453 142.035294 367425.0625 143.019241 28793.761719 143.035812 12590.288086 144.032898 48986.964844 144.048218 57633.988281 144.06575 5959.347656 145.035126 21836.736328 147.044373 22504.900391 147.11322 22328.523438 148.027679 19423.197266 149.012299 26249.75 149.02977 9884.458984 151.045212 10639.786133 153.041046 42587.851562 153.060455 55941.722656 153.065872 7934.338867 153.102509 56305.351562 153.122421 5636.720703 154.025009 22022.257812 154.03511 81507.164062 154.04422 34029.890625 154.050171 159532.0 154.061615 63255.890625 154.073303 52636.234375 154.086884 144144.03125 154.097733 5209876.0 154.942291 6753.212891 155.019104 26393.822266 155.045639 8953.613281 155.053558 26001.330078 155.081741 689509.8125 155.094757 56749.007812 155.100922 467824.9375 155.118149 89857.59375 155.129318 23868.302734 156.033035 10477.121094 156.042297 68700.640625 156.050644 24392.373047 156.065842 215522.484375 156.076828 262024.125 156.084595 32718.859375 156.102341 24763.642578 156.113037 6440.763184 156.149582 38208.78125 157.034836 20703.820312 160.045532 9797.173828 161.029617 10417.511719 165.05101 11493.125977 166.035126 5876.305664 167.019287 9594.889648 172.04599 20100.251953 173.029678 25772.724609 END IONS BEGIN IONS TITLE=CCMSLIB00016338477 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338477 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338477 SCANS=72 50.08033 518.365845 53.246185 488.565308 54.034271 666.585571 54.142063 557.662903 55.054729 975.672913 56.049976 751.698181 58.065636 1001.966919 59.060909 4494.75293 65.855003 689.618835 67.02951 749.620789 67.054619 1386.977417 67.450676 516.231567 68.024712 659.826965 68.049904 3221.715088 69.033844 703.995056 69.04509 2387.177246 69.070274 787.597046 69.908791 536.141602 70.029068 668.374329 70.065475 6957.462402 71.013268 699.705017 71.0495 1004.864685 71.060715 2997.148682 72.044739 9790.073242 72.081116 4152.912109 72.937531 805.644653 73.076378 3075.897217 75.093765 489.166748 79.338577 500.366608 80.497025 796.693176 81.033966 608.891541 81.070152 1494.35144 81.298027 633.069458 82.065392 681.004639 82.367653 540.734009 83.06057 6143.330078 83.085602 995.997681 84.044601 1057.725586 84.055832 2335.366699 84.080986 1175.155273 85.028534 918.226624 85.076233 3050.31665 86.060158 2814.505127 86.096451 780.733521 89.002106 6796.881836 89.504005 700.096008 90.000862 5179.274902 91.000526 1178.481445 91.50473 830.104309 91.912132 810.591431 93.07016 987.9422 94.065384 892.595703 95.060516 159183.828125 95.085724 2994.349609 96.044495 4066.117676 96.063911 8578.625977 96.080879 2907.067871 97.039749 1164.115601 97.064934 1206.563477 97.076202 4061.394287 97.079079 621.68573 98.0075 5755.871582 98.047638 17566.910156 98.060341 666.132446 98.096596 714.623779 98.509094 685.213867 99.006256 1301.66626 99.055458 980.885254 100.005775 909.508667 100.510185 19735.271484 101.008408 664.372192 101.012253 5673.261719 101.508965 17433.259766 102.508736 3713.501221 108.080849 1020.061096 109.012093 606.23291 109.040092 704.133972 109.076332 4122.13623 109.101456 2561.900146 109.515663 1346.910767 110.060402 2683.151611 110.071648 15214.561523 110.514305 2973.015869 111.066788 4217.358887 111.079796 638.123413 111.091988 9194.542969 112.018288 8096.176758 112.039696 940.699524 112.050835 21364.013672 112.06208 1394.131958 112.076202 4840.650391 112.087227 63598.292969 112.112396 779.8573 112.519928 5107.597168 113.000107 2576.445068 113.017052 9135.092773 113.034851 14868.492188 113.046074 757.088928 113.05439 1593.050537 113.059586 640.461487 113.071259 12730.847656 113.082436 753.460144 113.090469 4257.370117 113.107498 4532.237305 113.964005 1478.320557 114.016556 693.546936 114.030128 1263.215942 114.055176 3059.665039 114.066551 8115.724609 114.091713 53273.085938 114.102859 5129.546387 115.050629 901.835999 117.959877 2332.081055 118.96785 543.179749 119.957268 783.347534 121.023796 812.00177 125.08226 893.786621 126.066727 12868.115234 126.07814 2488.140869 126.102646 583.463257 127.050499 1256.952148 131.974731 708.444641 133.032913 926.685364 135.055939 1077.055542 136.076263 1194.116455 136.087555 43983.398438 137.071564 8237.720703 137.090851 3278.416504 138.018814 752.996155 138.055588 4652.427734 138.06691 953.894958 138.103485 2524.979492 139.07457 10426.614258 153.066254 2568.92041 153.077408 3788.737305 153.102753 6291.854492 153.113724 10652.671875 154.050308 6677.879395 154.061401 3404.852051 154.073441 4590.906738 154.086594 5679.680664 154.097824 86902.78125 154.122986 3974.906006 154.134308 1165.440552 154.159286 1104.757935 155.081711 10316.306641 155.094574 1467.474976 155.101105 6103.170898 155.107056 2276.003906 155.118286 5013.221191 155.129623 6046.117188 155.154541 10275.374023 156.06575 1188.510132 156.076981 1251.361816 156.102234 1234.619751 156.113144 1217.735962 168.104752 572.759216 END IONS BEGIN IONS TITLE=CCMSLIB00016338478 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338478 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338478 SCANS=73 53.732059 4017.071045 53.954643 4653.32666 55.054836 6835.132812 55.112526 3635.349121 56.050014 42404.714844 56.965363 20998.222656 57.034012 23286.732422 57.053326 8126.449707 57.072052 3858.815186 58.065647 10484.49707 59.073452 5031.30957 60.044895 8915.532227 60.498806 4720.476074 62.271214 4869.444336 62.535809 4462.125977 63.007008 5115.211426 64.438202 4744.383301 64.439644 6143.89502 67.015846 7494.201172 67.054558 7682.85498 67.084373 3945.358154 68.049881 62196.480469 70.065453 27360.046875 70.980171 24502.09375 71.940559 10088.854492 71.952209 28363.666016 72.0811 39386.414062 72.937462 143806.015625 73.028755 66032.796875 79.484146 4255.972168 81.033844 4521.190918 81.044846 11850.5 81.070023 4786.530762 81.638969 5686.219727 82.014 231864.640625 82.052635 35687.035156 82.921967 5139.525391 82.924194 7738.714355 83.014771 17834.019531 83.060593 180794.15625 84.011528 32034.689453 84.04467 9595.038086 84.080948 38074.941406 84.959808 9377.114258 85.0149 5684.495605 85.02858 8823.658203 85.076157 28690.988281 86.060219 7803.366211 86.096748 5184.765137 86.526398 6698.773926 86.992691 3827.573975 88.026344 21903.96875 88.515305 5375.947266 88.990395 25856.128906 89.007683 4840.990234 90.947845 21783.496094 91.024406 6580.990234 93.018562 19763.611328 93.044899 73440.171875 93.519142 4094.109131 95.060493 9452647.0 96.044411 25235.142578 96.05761 81573.039062 96.06382 551298.5 97.028442 11271.547852 97.991241 5513.664062 98.975533 10316.931641 99.53434 6521.358887 99.603104 4762.240234 100.024475 618723.6875 100.523834 5450.385254 101.008667 21910.712891 101.022385 5363.305176 101.0252 39029.835938 102.021637 58754.886719 102.02475 3739.717041 102.52449 5385.6875 103.022552 5024.428711 103.031837 8994.740234 103.058197 4643.861328 104.526474 5676.699707 104.746849 4361.175781 105.020897 7158.967285 105.534271 6094.075684 106.048935 9425.919922 107.001099 32082.701172 107.004456 4797.092285 107.052315 17350.873047 107.060532 9940.665039 108.044746 6974.250977 108.081177 6884.282715 108.539635 7592.093262 109.028557 7237.90332 109.040001 8394.479492 109.076347 89721.328125 110.035172 60110.832031 110.060417 55439.8125 110.071587 3734021.0 111.020569 10281.641602 111.02916 7005.125 111.038559 19557.970703 111.044571 6180.094238 111.055458 22438.962891 112.006691 17279.451172 112.010155 9274.582031 112.039673 7772.939941 112.087212 2839355.5 113.008865 7540.509766 113.034851 21108.691406 113.05854 9891.664062 113.084175 28644.087891 113.090485 141698.515625 113.53199 7134.208008 113.96402 247952.0 114.04039 78426.601562 114.06662 8062.124023 114.539635 5459.301758 115.011627 8388.458008 116.986229 7774.670898 118.03521 128243.515625 119.01918 42496.722656 119.235817 5090.427246 119.465996 5306.308594 120.032799 7454.437012 121.016129 4396.094727 122.071732 24242.892578 122.537338 30737.048828 123.040611 23815.740234 123.079269 7213.292969 124.02494 29671.423828 125.071312 5754.905762 126.022064 6330.819824 126.055397 56539.191406 126.066528 7343.625488 126.077927 25466.84375 126.091934 5489.68457 128.019608 21158.113281 128.023697 9423.881836 128.045761 9059.675781 129.703506 7741.331055 130.017334 91104.390625 131.02034 49467.550781 131.024445 5301.775391 131.07164 4869.74707 131.500153 5875.076172 131.542892 6848.062988 131.587036 6227.915039 131.974747 60119.433594 132.051086 28792.480469 133.035172 9277.954102 133.060242 8021.645508 135.031189 5026.414062 136.031219 8457.709961 136.039978 8069.831055 136.051041 10294.017578 136.087555 2082021.0 137.046524 59238.910156 137.071548 545466.4375 137.084564 23018.919922 137.090744 149548.59375 137.108246 5295.726562 138.022385 10317.583984 138.055557 206174.515625 138.066757 36037.929688 138.074814 10331.999023 138.091782 10421.999023 141.051727 5201.047363 142.03537 79213.617188 143.916565 5576.447754 144.032852 9742.185547 144.048035 8410.65625 146.284561 4301.76416 148.027664 7644.799316 148.999954 4872.010254 149.012878 6544.810059 153.035278 8633.792969 153.041061 153754.96875 153.05423 16780.246094 153.060394 51732.121094 153.102844 22761.019531 153.129578 5208.555664 154.025208 78979.328125 154.03772 19222.917969 154.044357 66507.140625 154.050232 174698.5625 154.061356 56517.753906 154.086792 110235.070312 154.097855 3193254.25 155.028534 26358.097656 155.045029 10195.081055 155.053711 6866.865723 155.081833 263050.5625 155.094833 37292.273438 155.100967 288591.9375 155.118271 99315.335938 155.155029 6823.140625 156.03244 4818.765625 156.042572 11892.188477 156.066116 320886.6875 156.07692 686975.0625 156.149994 10533.732422 END IONS BEGIN IONS TITLE=CCMSLIB00016338479 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338479 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338479 SCANS=74 51.829151 1892.61438 56.050129 3657.534424 57.034081 14011.885742 57.892208 2148.088379 58.065781 3016.499023 60.04491 2337.808838 64.438316 2942.842773 64.439545 4556.805664 67.015892 18465.400391 67.338135 2085.905762 68.049934 22140.294922 69.033875 2850.398926 70.065666 5898.359375 70.168137 2288.099121 70.980171 3489.968994 71.952332 3825.143555 71.983315 2261.636719 72.081024 10028.916992 72.937515 2551.616943 73.028885 48296.898438 74.096794 3433.290527 77.579262 2470.205078 81.044853 24357.412109 82.014145 62219.03125 82.052917 2819.134277 83.014801 2498.722412 83.060707 44133.476562 84.011589 4349.762207 84.063835 2781.892822 84.081024 4124.307617 84.959923 10034.144531 85.014915 3428.119629 85.028671 5517.604004 86.009079 5505.124512 86.060173 4861.422363 88.026543 12547.693359 88.990494 10939.105469 90.044067 2448.245117 93.018501 4113.467773 93.044891 3689.65332 94.026482 2436.110107 95.060577 5224450.5 95.072029 3799.120117 95.08522 11262.526367 96.044434 3475.185059 96.057434 27210.058594 96.063622 280924.03125 97.031906 3707.831543 97.520592 2750.19873 98.984245 4721.52832 99.534378 4464.739258 100.024536 189080.828125 101.008705 11060.536133 101.025558 5770.05957 101.531654 3028.445801 102.022018 18879.875 102.02446 6987.759277 102.524315 2762.071533 103.02536 12105.558594 103.031815 9634.90625 104.019424 14954.097656 104.107025 5819.822266 105.003532 3847.574219 107.000809 12724.056641 107.060677 4215.961426 108.04512 3087.422363 109.076164 45112.601562 109.958961 4998.60791 110.060417 18766.332031 110.071648 131697.59375 110.07991 2730.554199 110.08429 11006.345703 111.029221 15453.881836 111.089172 3435.154297 111.517982 2562.553711 112.00042 2177.10498 112.006607 4248.040527 112.02179 8985.006836 112.087029 1593614.25 113.008575 19894.521484 113.029427 4197.55957 113.034561 2769.601074 113.084419 23728.871094 113.090393 89366.710938 113.094429 3525.024658 113.532158 18114.916016 113.964226 4015.853516 114.004051 4047.993408 114.040527 22529.271484 115.422272 2395.504395 118.035233 63687.933594 119.019302 31421.193359 120.032646 2920.271973 120.523109 3196.50293 121.036163 4285.641113 122.067024 2544.259521 122.071465 85733.3125 122.537041 18109.255859 123.074852 10945.542969 123.079384 19388.542969 124.02446 20374.929688 124.055321 4167.672852 125.071335 3513.800781 126.077805 35573.335938 127.19693 3998.200928 128.019348 15209.276367 128.499969 17416.132812 130.017426 32029.142578 131.019501 109062.625 131.542496 5179.985352 132.014587 23527.880859 132.01889 3793.518311 132.021759 2702.820312 132.05127 12402.998047 133.034744 11015.506836 133.060272 53547.027344 133.562454 3329.283203 134.057953 2790.354248 136.02504 5422.995117 136.051376 3715.234375 136.087479 1247548.625 137.071594 173942.328125 137.084534 16040.072266 137.090622 91378.351562 137.108139 5762.701172 138.022552 11900.166016 138.053314 4122.001465 138.066391 15721.130859 138.091782 3695.07959 142.035156 52630.878906 142.07225 2799.723389 144.048218 13003.447266 148.027573 3970.27002 149.030197 14128.920898 154.035583 24920.636719 154.050018 43781.890625 154.062042 18281.117188 154.073502 23806.710938 154.084595 95369.585938 154.098145 2070702.0 155.019501 13594.382812 155.036896 2898.691895 155.043304 14057.785156 155.053375 9826.298828 155.081802 303794.25 155.087265 6968.576172 155.094589 28369.904297 155.100739 170632.296875 155.118332 19243.271484 156.042542 22752.521484 156.076492 28475.332031 172.046646 2871.485352 173.030304 4380.186035 END IONS BEGIN IONS TITLE=CCMSLIB00016338480 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338480 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338480 SCANS=75 52.571503 557.79364 52.829079 501.929932 54.034294 978.663391 55.054733 2740.468994 56.050003 2986.569824 56.269707 481.213165 57.033978 887.047546 57.070274 668.46875 58.065617 777.696106 58.170712 527.568665 58.426571 567.183838 59.04961 837.327698 59.060871 12240.895508 60.04493 940.738708 62.134346 619.484985 63.816151 580.339783 67.054634 7380.101074 68.049858 5021.756836 68.201881 545.658508 69.033791 607.315125 69.045036 1050.075439 69.070244 3728.74707 70.029083 4482.955078 70.065483 5765.910156 71.013092 592.019043 71.041588 503.362732 71.049446 3628.681885 71.060753 4123.487305 71.532883 512.007629 72.044746 851.0495 72.08107 2795.891602 72.894608 554.478271 72.937431 9060.143555 73.039734 658.270203 73.068405 487.789429 73.076347 2880.550781 79.054443 779.577576 79.996826 644.64856 80.049858 861.230225 81.033829 765.347717 81.070107 3442.121094 82.065407 1402.193848 83.049339 965.698669 83.06057 4140.867676 83.085724 720.135132 84.044586 3329.673828 84.080986 2432.695557 85.028427 771.196228 85.039795 1012.039246 85.076187 2783.179443 86.060211 5978.979004 86.071472 1111.728394 86.096481 1434.888916 88.004395 1169.620728 89.002106 17235.013672 89.501961 943.446899 90.000877 9370.907227 90.947754 1078.925171 91.000725 2804.300293 91.50473 1213.310181 91.911903 1295.585815 92.503471 1171.588013 93.07003 2465.991455 94.065292 3501.813232 95.049141 2486.745605 95.060509 232776.046875 95.085617 6666.021484 96.00798 2738.372314 96.044632 5371.07959 96.057518 1448.509033 96.063858 11102.605469 96.080841 4259.124023 97.064873 3208.17749 97.076134 3367.944336 97.101349 844.707031 98.007408 7820.827637 98.060257 1559.92627 98.071373 1329.546997 98.984306 3328.92334 99.006271 6573.984863 99.507744 654.526855 100.510201 25986.826172 101.011711 9647.727539 101.508942 31780.333984 102.508942 4511.882812 103.602188 703.443115 107.085732 1131.970947 108.044479 784.058655 108.080963 1146.799194 109.040192 1001.672852 109.064964 970.693787 109.076271 10413.547852 109.101486 4087.12915 109.515526 3462.8125 110.017029 848.848022 110.060349 3779.908691 110.071632 3954.869385 110.514221 6512.589355 111.044464 876.40448 111.055504 2883.691162 111.066788 4215.213379 111.075058 994.355164 111.080643 1438.984741 111.092125 4595.294922 111.513847 799.520996 112.018188 17972.751953 112.03968 2625.88623 112.050911 6559.240723 112.070412 753.14856 112.075897 3594.944824 112.087189 90489.296875 112.112297 1200.257812 112.519661 4293.574219 113.00016 5989.229004 113.016968 14110.685547 113.020493 1428.085938 113.034813 80709.632812 113.071175 15724.704102 113.082474 1333.404663 113.090462 5971.931152 113.107613 6188.008301 113.964005 14554.396484 114.016937 2594.091064 114.029922 878.037231 114.038193 3940.256104 114.05542 8275.301758 114.066521 50180.65625 114.091652 17107.851562 115.038887 835.876709 115.050484 1305.69165 117.959816 3935.336182 119.957344 2658.642578 121.070702 637.360718 125.071396 953.043701 125.082611 910.791138 126.055443 1473.182495 126.066696 8157.436035 126.077904 3180.01416 126.091698 939.525696 126.102692 854.474609 127.050735 1319.065918 127.061958 1233.409668 127.792511 594.104797 131.974808 6062.662109 135.092087 1197.946045 135.970612 2877.73584 136.039932 971.44928 136.051163 2413.468506 136.076294 3099.863525 136.087509 66589.101562 137.035187 2482.473145 137.060242 1013.050293 137.071503 23247.861328 137.083115 812.524109 137.090759 5895.969238 137.095978 1566.325195 137.10791 665.361511 137.968048 1296.900269 138.018967 742.379211 138.055511 6321.391602 138.066772 1291.118652 138.092087 748.352356 140.976044 1425.96814 153.066101 1442.58252 153.077515 5747.209961 153.1026 14292.399414 153.113693 4799.333984 153.121918 981.63147 153.127563 1047.925781 153.138947 2521.297119 154.050171 8916.014648 154.061554 5825.44043 154.072815 2937.613037 154.086594 8411.516602 154.097809 121454.117188 154.12291 3230.885254 154.134109 1070.598145 154.159348 4036.832764 154.990372 1521.932861 155.045715 1072.247681 155.081696 18149.101562 155.093323 4986.210449 155.101135 10245.09668 155.10701 1095.338135 155.11824 11396.551758 155.129578 4579.713867 155.15451 8074.512207 156.06572 4389.35498 156.102173 2826.049316 156.113495 1242.233643 156.121109 1075.286255 END IONS BEGIN IONS TITLE=CCMSLIB00016338481 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338481 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338481 SCANS=76 50.529949 490.924408 55.054752 1228.669434 56.050056 858.479431 57.034084 946.935547 57.070221 541.997375 57.723656 509.783722 57.931763 684.365967 58.065586 792.842712 59.049706 702.707947 59.060917 8654.676758 60.044918 1460.039307 67.054688 4760.077148 68.024765 559.381348 68.049873 3909.981934 69.045143 1176.632446 69.070274 1488.967896 70.029205 1192.574219 70.065613 4993.146484 71.049515 826.764709 71.060791 4050.713867 72.044746 2252.612793 72.081154 1223.228394 72.937515 3717.568115 73.07634 2185.360107 79.054489 662.46228 80.995613 656.810425 81.034042 596.785889 81.070221 1316.773682 82.065445 819.875061 83.060669 5747.794434 83.085762 755.551758 84.044716 1351.841187 84.056 607.760132 84.081001 2981.337402 85.028694 819.962341 85.039902 1107.519653 85.065109 869.287415 85.07618 1515.289307 86.06031 3814.767334 86.096573 1548.115967 89.002159 12484.977539 89.502281 1132.360352 90.000931 11686.862305 90.947762 765.9646 91.000656 2476.240967 91.054291 769.820435 91.504745 1398.35144 93.070137 966.875732 94.065369 1456.311279 95.060562 212030.640625 95.085686 3133.707275 96.044487 3724.59668 96.057671 758.553223 96.063965 12027.09082 96.080948 3330.034912 97.039894 995.375793 97.064873 1231.975098 97.07618 934.263672 98.007416 10630.520508 98.060097 1087.883179 98.9842 714.048462 99.006279 3536.708008 100.005989 1083.480103 100.510223 24353.039062 100.515327 659.44989 101.011711 6604.319824 101.509018 22840.488281 102.508873 7491.51123 104.082062 602.040344 108.055984 1421.90564 108.081055 2211.602051 109.040024 1057.96936 109.076347 7709.183594 109.101578 1536.437866 109.515549 4047.297363 110.01741 753.673523 110.06044 3603.337646 110.071625 4416.38623 110.514442 2646.863281 111.055702 3827.409912 111.067001 4415.79541 111.092102 3233.905762 112.018265 12916.137695 112.039742 1256.355347 112.047615 707.965027 112.050941 7908.648438 112.062035 1361.817017 112.070084 835.717346 112.076317 5216.294922 112.087265 76170.796875 112.112442 1467.724487 112.519539 3963.309082 113.000183 4146.164062 113.017067 8634.049805 113.020752 1051.207275 113.034904 16278.587891 113.04612 760.090942 113.071251 17100.144531 113.090591 3530.921143 113.107719 5911.937012 113.964134 9902.776367 114.016983 3987.395752 114.05542 4007.124512 114.066544 15738.985352 114.091766 23488.789062 115.050797 876.311279 115.095306 733.929016 117.959824 3308.556885 119.957405 1319.30835 122.532501 671.0 125.071472 2490.297852 125.082672 1442.738647 126.066742 7888.806641 126.07782 1145.828369 126.09201 1432.003784 126.102707 620.964722 127.050728 1106.430298 127.087082 776.126465 131.974594 4403.300293 135.970566 713.106323 136.051239 2527.317871 136.076508 3737.184082 136.087585 62141.6875 137.035263 1540.848511 137.071579 13301.84668 137.090912 4009.818115 137.968338 1084.184204 138.019043 771.890747 138.055573 5516.253418 138.06694 876.274353 138.920212 698.583801 140.976273 1266.358521 153.066254 3275.936279 153.077576 5144.108887 153.085663 766.972351 153.102615 11697.864258 153.113937 4063.444092 153.122299 845.069397 153.139008 719.21991 154.050293 9023.621094 154.061569 4950.135742 154.072891 4154.224121 154.0867 8287.321289 154.097885 115283.460938 154.122742 5430.736328 154.15947 3361.328857 154.990387 909.915833 155.045486 3060.803711 155.081757 15555.319336 155.093399 5252.069824 155.101196 10426.388672 155.106964 1293.337891 155.118347 7450.142578 155.12944 4002.667725 155.154648 11571.848633 156.065933 3730.28125 156.076584 948.74176 156.102097 3527.923096 156.113464 964.502991 END IONS BEGIN IONS TITLE=CCMSLIB00016338482 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338482 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338482 SCANS=77 54.199242 5417.00293 54.568592 6059.667969 54.935249 6055.496582 55.018383 17675.0 56.049957 46158.363281 56.965286 41315.136719 57.034016 147979.953125 58.037319 7125.346191 58.065605 13836.068359 58.998241 40496.453125 60.04483 27845.875 61.028812 62616.347656 67.015831 17150.710938 68.049828 70048.617188 68.948189 7780.572266 68.982643 7358.329102 69.033875 52554.640625 70.065521 41276.472656 70.980064 77656.289062 70.998169 16265.853516 71.049507 12448.509766 71.952217 37240.40625 72.081039 54558.757812 72.937462 32480.289062 73.028732 780141.5625 74.032021 9314.548828 74.060303 9816.180664 74.096725 82282.359375 75.044365 6320.913574 77.008652 12737.164062 78.529182 44413.746094 79.021118 53579.253906 80.526588 27767.675781 81.033691 30360.363281 81.044922 166218.078125 81.899338 6975.581543 82.014 1233700.625 82.026382 14519.946289 82.052704 33535.246094 82.065605 6532.841797 82.997803 7972.070312 83.014748 71372.742188 83.017189 15596.094727 83.049362 14201.792969 83.060562 192568.375 83.521088 6338.445312 84.011452 108969.804688 84.015274 7687.10791 84.044533 31384.769531 84.081009 103867.171875 84.529114 40167.894531 84.959816 12698.828125 85.02858 164763.4375 85.076256 55845.644531 85.536942 52802.972656 86.060165 7782.037598 86.096756 10756.59375 86.526535 191016.984375 86.992943 7060.341309 87.018547 13214.261719 87.525444 8777.487305 87.534561 8076.966309 88.023849 13749.962891 88.026367 286049.40625 88.035934 6788.595215 88.526657 13981.780273 88.990379 70398.25 89.025169 36576.816406 89.993858 6670.234375 90.015068 12274.241211 90.091431 35641.863281 90.529198 11016.833984 91.024048 34525.246094 91.054352 11396.133789 91.536636 9085.051758 92.034477 10816.65918 92.526451 43074.730469 93.018562 231609.984375 93.04493 33911.390625 93.519547 9148.597656 93.534378 101761.789062 94.01725 39671.765625 94.026436 100617.421875 94.035248 7190.886719 94.542206 17485.611328 95.034119 30840.482422 95.060501 12832103.0 95.531776 95724.023438 96.015144 7724.714355 96.023796 30739.478516 96.032288 8798.59375 96.044312 12236.994141 96.057587 94432.007812 96.063828 707697.9375 96.115891 7790.442871 96.530472 10097.519531 96.968803 8477.217773 97.001007 10808.375977 97.028534 44772.605469 97.031677 32306.119141 98.012291 8529.585938 98.034576 9779.755859 98.52655 72185.921875 98.975471 32085.884766 99.044426 8332.973633 99.534348 115605.71875 100.024483 2916911.5 100.52401 36415.214844 100.53331 8265.446289 100.542191 8267.791992 101.008553 129921.140625 101.025299 195709.4375 101.02803 20946.371094 101.531708 25399.457031 102.009445 9218.113281 102.021721 104250.5625 102.023911 205024.9375 102.524391 27711.398438 102.539879 13625.891602 103.006073 10624.996094 103.019478 9256.265625 103.022781 35006.542969 103.025841 6585.437988 103.031693 193216.6875 103.039345 9183.880859 103.532288 13476.829102 104.012543 11208.057617 104.019257 10410.423828 104.03421 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130.017319 318479.71875 130.022888 12282.647461 130.024109 12155.032227 130.063385 58391.042969 130.086578 13726.959961 131.002121 17267.363281 131.019653 245106.609375 131.542755 84360.257812 131.974655 16761.0 132.014633 10433.567383 132.020767 7740.429199 132.051056 120878.257812 132.550812 11881.770508 133.016815 12259.539062 133.035049 155380.109375 133.060135 62115.992188 133.846115 7669.615234 134.04512 16480.40625 135.031647 14185.269531 136.025055 14821.65625 136.039795 11061.348633 136.062256 29727.013672 136.087509 2581583.5 137.046356 13645.435547 137.060455 69906.75 137.071503 742647.125 137.084717 30568.683594 137.090668 227564.734375 137.107956 9315.810547 138.022339 31287.199219 138.040604 13146.542969 138.055313 46967.292969 138.066772 81688.28125 138.074936 24586.460938 138.092133 16204.688477 141.051483 31161.033203 142.035355 656284.0625 143.002151 8718.96582 143.019424 86832.703125 143.03569 75404.953125 144.032944 78132.867188 144.048141 27591.548828 145.016678 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41134.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016338483 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338483 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338483 SCANS=78 51.459412 6063.378906 51.84494 6180.715332 52.668427 4874.98877 54.034248 8234.385742 55.018353 24253.644531 56.050003 50187.480469 56.965271 41418.625 57.033966 70510.867188 57.053333 5307.400879 58.065632 6154.140137 58.998131 19451.910156 60.044842 41284.308594 60.580078 5561.533203 60.99559 5508.901855 61.011116 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98.526489 34526.894531 98.975525 49976.035156 99.044342 8332.105469 99.534225 38597.417969 100.024422 2305479.5 100.524239 8141.106445 100.542412 7110.314941 101.008499 116709.054688 101.025162 165902.171875 101.028038 26189.5 101.531784 11161.441406 102.021873 121386.8125 102.023987 90315.539062 102.524658 6681.822754 103.006104 7322.372559 103.022591 34341.480469 103.025635 14562.335938 103.03157 70224.023438 103.356438 6487.34082 103.568085 6299.473145 104.019409 7084.643066 104.107285 7056.229004 104.526581 39901.125 105.003624 7127.245605 105.020477 6669.26416 105.525124 7686.506348 105.534401 29706.925781 107.000977 56360.363281 107.052338 9101.80957 107.060791 22364.361328 107.531822 9680.775391 108.044456 7094.004395 108.539566 33757.261719 109.028564 12191.573242 109.076172 110685.695312 110.008934 7805.807129 110.013161 10039.862305 110.035088 27722.626953 110.060539 64433.300781 110.07151 1167841.625 110.084076 26187.222656 110.096443 6874.890137 110.514084 8712.15625 110.975693 10385.174805 111.020454 10330.408203 111.029205 72228.6875 111.038376 12698.4375 111.044342 6483.16748 111.055489 8762.523438 112.006462 71916.9375 112.010063 20359.912109 112.021759 37446.09375 112.03965 8444.84668 112.052109 6344.995605 112.08712 5614128.0 112.11953 8076.254883 112.967033 8491.495117 112.999969 27365.560547 113.008621 68696.40625 113.02948 24705.595703 113.034721 33701.207031 113.084267 74924.21875 113.090416 268364.5 113.531868 55757.171875 113.963905 145921.828125 114.040237 302981.0625 114.066452 237142.6875 114.539589 44867.78125 115.011566 37079.152344 115.024254 13973.244141 116.070808 6621.67334 116.53714 11124.989258 116.986053 12956.189453 118.035133 533657.5625 119.019211 150352.65625 119.035706 20065.072266 119.049507 12335.170898 120.032913 40710.488281 121.01651 14140.875 122.045464 9237.729492 122.071556 361399.125 122.537247 87693.273438 123.040871 90616.328125 123.074959 30411.03125 123.079376 99781.492188 123.092125 7253.942383 123.535866 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137.084702 36484.15625 137.090668 301611.5 137.095978 9084.798828 137.107819 7317.765625 138.022598 11396.18457 138.040588 6012.538574 138.055374 130043.554688 138.066803 25585.072266 138.074799 14166.732422 138.091721 26642.421875 140.002396 9850.685547 141.027588 7899.137695 141.051254 13329.964844 142.035248 379535.25 143.019211 36388.039062 143.035568 46307.121094 144.032959 46447.847656 144.048157 32755.773438 145.035095 11302.634766 146.030777 6607.918457 148.027573 44778.980469 149.0121 10169.982422 149.030411 28480.830078 153.04097 53649.214844 153.054077 25239.205078 153.060379 41932.691406 153.10257 49467.835938 153.108353 6144.853516 154.024857 25065.916016 154.035324 100850.625 154.044067 29634.431641 154.050003 176697.921875 154.061127 62644.523438 154.07312 89391.445312 154.086807 186935.921875 154.097702 6497681.5 154.148941 8669.124023 155.01918 13861.904297 155.028351 7486.679199 155.035751 10154.327148 155.045303 9026.870117 155.053162 13151.770508 155.081726 553244.625 155.094727 76979.132812 155.100876 544570.875 155.118164 79659.054688 156.042374 53390.808594 156.050476 13149.287109 156.065704 201809.171875 156.076706 222692.078125 156.102142 12435.998047 156.112732 8407.925781 156.14978 8294.058594 157.034485 13085.181641 157.15596 6883.60791 161.029785 26446.060547 165.051315 27290.333984 168.05072 7661.432129 172.045776 25114.21875 173.029831 24186.755859 END IONS BEGIN IONS TITLE=CCMSLIB00016338484 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338484 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338484 SCANS=79 51.153275 4771.039062 56.050095 61373.542969 56.965366 13921.016602 57.034119 14889.220703 57.05341 27697.638672 58.014015 5558.576172 58.065723 13771.854492 58.998367 6376.489746 60.044956 10284.142578 63.007034 7962.55957 65.27253 5048.433105 67.015907 46402.992188 67.608467 6097.334473 67.626801 5398.924316 68.049927 71348.054688 69.033897 6605.433594 69.289581 6068.103027 70.029205 5796.662109 70.044258 5155.944824 70.06559 36984.929688 70.980209 24581.113281 71.952324 7037.241211 72.0812 103370.164062 72.649612 9752.666992 72.937454 50080.1875 73.028809 71188.453125 73.500633 6224.518066 73.521194 5239.962402 75.641449 5154.846191 79.021233 12876.236328 80.049713 8189.273438 81.045013 89264.820312 82.014053 156197.71875 82.05275 50641.511719 83.058105 7863.032715 83.060638 230599.65625 84.011589 37341.363281 84.044693 8126.286621 84.080956 45504.960938 85.028748 11830.481445 85.076241 130662.015625 86.060356 15917.850586 86.096481 6397.672363 86.526627 12784.669922 88.026505 12268.415039 88.990379 13051.201172 91.054466 8461.775391 93.018639 31254.779297 93.044891 107956.039062 93.534637 5936.775391 94.026398 11387.730469 94.065315 9415.931641 95.010826 9759.708008 95.024132 9746.977539 95.060585 10282766.0 95.086845 10808.545898 95.531914 13959.568359 96.044479 13002.77832 96.057602 72073.71875 96.063911 545914.625 97.028687 6538.370117 97.521118 7933.502441 98.526726 9694.567383 98.97538 6126.191406 99.534454 8564.641602 100.024559 340678.625 101.008621 36775.019531 101.025513 14005.523438 102.022171 52619.566406 103.004944 7128.54248 103.031982 9333.708008 103.058609 10237.598633 104.526741 8849.251953 105.05677 9169.482422 106.048965 25711.646484 107.001152 13008.337891 107.05246 13889.265625 107.060921 10325.994141 108.044724 6191.714844 108.055901 8097.497559 109.040207 37907.3125 109.076439 131485.65625 110.035263 58875.480469 110.060608 72868.304688 110.071686 5361136.0 110.975708 10385.589844 111.055733 43386.59375 112.006996 7768.560547 112.010368 10242.505859 112.022064 8066.06543 112.087311 2828922.25 113.008804 27772.919922 113.029778 9435.34668 113.03492 58874.40625 113.058762 10791.397461 113.084267 30330.097656 113.090614 164947.953125 113.531952 15184.442383 113.964142 120047.929688 114.040512 38624.859375 114.066444 6415.676758 115.011757 7868.015137 115.692085 6379.799316 118.035477 58965.1875 119.019424 62088.359375 120.033005 9723.100586 121.015701 10144.932617 122.071808 76110.992188 122.537552 15325.12207 123.079681 92374.40625 123.092331 10440.585938 124.025002 54951.152344 126.055695 11501.388672 126.066772 7105.398438 126.078056 26377.693359 128.02356 9098.920898 129.703384 8906.488281 130.017624 69526.8125 131.019989 64301.625 131.542847 9828.262695 131.974884 15487.62793 132.550278 6663.083008 133.035126 9446.37207 133.060059 108062.484375 135.056137 8093.138672 136.031281 7596.147461 136.040054 9884.927734 136.0513 25157.318359 136.076599 42357.234375 136.087692 1888859.0 137.046524 145201.03125 137.071655 1120758.625 137.090912 189205.125 137.107819 8846.460938 138.055695 241325.484375 138.066986 36186.402344 138.074982 38586.445312 138.092072 31618.601562 139.051208 11034.074219 139.087128 6298.375977 142.035583 94738.1875 144.048325 15019.245117 153.041153 103763.421875 153.054611 13351.900391 153.060547 57298.667969 153.102844 39214.46875 153.148438 5866.083008 154.025223 91382.804688 154.035309 6317.84375 154.038528 16500.404297 154.044647 41380.5 154.05043 133510.296875 154.061737 56749.648438 154.086334 154690.859375 154.097977 3167855.5 154.673477 6919.858887 155.028748 28449.113281 155.043564 7830.967285 155.053619 14172.113281 155.08197 433954.0 155.094574 42523.328125 155.101135 295286.9375 155.107498 11540.227539 155.118271 110804.601562 156.042603 13437.133789 156.066345 330364.09375 156.077072 907033.5 156.102524 7729.290039 156.150223 33640.84375 157.034821 7822.249023 167.530563 6306.253418 END IONS BEGIN IONS TITLE=CCMSLIB00016338485 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338485 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338485 SCANS=80 52.598236 3486.078369 53.256893 3264.724365 55.01841 19750.25 55.054813 3661.418945 55.545467 3335.012939 56.050003 30238.285156 56.965294 40030.09375 56.966244 2428.069824 57.034035 75448.148438 57.053318 3811.354736 57.531025 2889.206543 58.065643 9324.605469 58.998127 37812.875 59.04977 5386.155273 60.007637 3190.59375 60.04488 20233.265625 61.028915 21378.705078 64.016319 4702.837402 67.015831 208020.1875 67.054695 4950.794922 68.019203 5266.333984 68.049889 38336.929688 68.982552 3439.898682 69.033821 31501.984375 69.070343 4822.048828 70.029083 3587.192383 70.065544 39799.046875 70.980003 36075.726562 70.998146 6274.241699 71.940704 4751.06543 71.95224 42832.328125 71.983406 5409.287598 72.081139 90577.054688 72.937447 82649.671875 73.013702 6433.940918 73.028732 418883.53125 74.032066 7635.333008 74.060425 7842.349121 74.096725 111640.867188 76.952782 3737.541016 77.008614 18379.529297 77.164856 3026.767822 78.52919 14866.354492 79.021149 32551.152344 80.049774 6169.791504 80.526703 3750.205078 81.009895 4178.19873 81.03376 7647.410156 81.044952 282091.90625 81.639038 3924.194336 82.014 887792.9375 82.048538 5743.080566 82.052734 21723.595703 82.063065 5734.125977 82.065483 3794.80127 82.997894 8606.774414 83.014786 54452.980469 83.017159 9184.702148 83.049347 5753.183594 83.060577 104600.570312 84.011444 61392.847656 84.015228 13240.755859 84.044579 21862.798828 84.080978 87522.84375 84.529121 18406.599609 84.557076 4261.67041 84.959938 24005.585938 85.014771 8336.301758 85.028534 87377.226562 85.076172 98963.421875 85.084274 5231.177734 85.536949 8133.434082 85.687737 3719.013428 86.060165 7429.690918 86.096603 34745.21875 86.526497 64725.023438 86.992775 3906.375 87.018303 5271.590332 87.04425 6185.904785 87.534279 4297.171387 87.993637 4424.127441 88.017426 5213.169434 88.026382 134119.078125 88.112419 4323.262695 88.515221 13913.198242 88.52668 5385.915039 88.528267 4113.464844 88.990372 45291.824219 89.007378 4909.300781 89.025131 15843.658203 90.091354 8712.790039 90.528969 8048.558105 90.947906 4122.935547 91.024071 15739.231445 91.054443 5536.248047 91.518898 5759.634277 91.536842 8058.09668 92.034538 8103.461426 92.526276 33697.054688 92.535889 4042.432617 93.018517 130241.59375 93.044907 31750.255859 93.518692 4967.490234 93.534386 58830.640625 94.017433 29078.494141 94.026329 58042.011719 94.034683 5628.284668 95.010529 38955.765625 95.021622 4780.159668 95.03418 18893.412109 95.060493 7098936.0 95.531723 21863.830078 96.015129 13900.893555 96.02375 17335.994141 96.032906 6210.898926 96.044449 17360.462891 96.057564 43332.464844 96.063828 381640.1875 96.081131 3947.515137 96.968781 7089.333496 97.001083 5659.687988 97.028496 33787.683594 97.031693 35610.691406 97.520615 8933.59082 97.991371 3601.750244 98.034676 4789.660645 98.060371 4255.851562 98.526527 18525.619141 98.975525 30719.837891 99.044334 4715.274414 99.525314 4965.199707 99.534386 40823.226562 99.96447 3218.971191 100.024483 2599706.75 101.008583 93310.125 101.021912 8234.330078 101.025261 185736.15625 101.02803 20858.466797 101.030701 7071.88916 101.523201 7678.95166 101.531845 21342.074219 102.015022 14432.238281 102.021751 82095.546875 102.023949 133998.03125 102.029007 18056.949219 102.52417 29407.150391 102.539635 7613.177246 103.006111 7500.111816 103.019714 4039.024658 103.022118 28662.246094 103.025963 27610.375 103.031616 54353.429688 103.532364 5310.529297 104.012703 4531.53418 104.107147 16173.737305 104.526619 57215.351562 105.003731 4010.025635 105.020531 20046.085938 105.027603 4814.314941 105.525406 6234.858398 105.53437 7991.091309 107.001007 70603.742188 107.039856 4789.541016 107.060654 18957.578125 107.531677 27250.373047 108.004562 8248.932617 108.539543 18739.572266 109.028427 11578.461914 109.040215 9054.996094 109.076355 99423.132812 110.009026 8453.401367 110.01339 29834.402344 110.030823 5090.010742 110.035103 15046.525391 110.060745 59783.175781 110.071579 1661743.0 110.096497 6547.133789 110.514442 5817.740234 110.975563 5214.071777 111.020714 8805.400391 111.029137 59340.128906 111.055374 5994.404297 111.074905 3966.108643 111.091904 13878.727539 111.52961 5531.13623 112.006531 44607.0625 112.009796 6778.677734 112.021782 33554.222656 112.028252 7911.361328 112.032249 3929.427246 112.036774 7037.349121 112.052521 19957.140625 112.087196 2034077.875 112.967026 15296.78418 112.978477 7096.491699 112.999985 25709.412109 113.008591 45241.136719 113.029564 37875.929688 113.034676 25340.447266 113.084129 20616.085938 113.090538 124471.351562 113.531952 70667.921875 113.963989 159433.09375 114.010216 4147.271973 114.032433 17414.103516 114.040352 308031.53125 114.055305 4862.338867 114.062653 3713.400146 114.066498 21288.824219 114.530838 20294.128906 114.539719 34599.007812 115.011688 31013.398438 115.024406 16752.871094 115.041023 18019.255859 116.537102 5433.708496 118.035217 659927.125 119.019287 148081.265625 119.035797 48355.765625 119.049675 7261.395996 120.032707 33291.566406 121.016869 8911.930664 121.52211 5289.698242 122.071648 628498.3125 122.537323 150137.453125 123.034447 6772.675781 123.035934 4941.66748 123.040833 119766.351562 123.06871 4396.601074 123.074905 35207.867188 123.079422 108727.367188 123.091843 7627.397461 123.536125 19001.154297 123.544968 27309.583984 124.024818 214962.015625 124.045555 5474.119629 124.054634 14718.726562 125.02549 23911.408203 125.071449 5741.07666 126.022232 8808.125977 126.055305 14256.754883 126.077843 92772.679688 127.039642 4840.629395 127.081711 4012.881592 127.086914 4274.711914 127.837708 4028.260498 128.019623 27362.269531 128.023788 19464.025391 128.986359 15891.305664 129.020279 4054.142822 129.102615 7325.959473 130.017334 271893.4375 130.023315 12822.594727 130.063431 75528.796875 130.086807 17722.318359 130.526962 5347.269531 131.002136 8018.890137 131.014206 8428.042969 131.019836 168045.671875 131.517303 5189.372559 131.542786 43758.847656 131.974747 43583.144531 132.014603 5462.03418 132.020203 7232.973633 132.051056 92742.351562 132.5504 6066.605957 133.01741 4032.706787 133.022598 6628.314941 133.03511 104416.703125 133.040436 4455.579102 133.042587 8028.895996 133.051788 13076.515625 133.060013 208261.3125 133.561646 38709.613281 134.036087 3888.718262 134.057846 15044.172852 135.031799 5089.874023 136.024887 5889.520996 136.051086 15087.614258 136.062241 21542.423828 136.087524 1438016.125 137.029633 17844.396484 137.046494 16077.302734 137.060577 51352.257812 137.071533 670412.5625 137.084946 13347.347656 137.090744 116673.296875 137.10791 5141.458008 138.022568 26915.597656 138.040451 15585.865234 138.055634 79660.421875 138.067032 25417.773438 138.074753 19381.980469 138.091766 20009.314453 140.002304 6303.921875 141.051422 34650.175781 142.03537 415351.125 143.019562 34449.84375 143.035568 46388.890625 144.033035 66683.101562 144.03894 7253.491699 144.048203 75327.15625 145.03511 24399.878906 146.030212 4857.973633 148.027878 32767.861328 149.01239 22066.599609 149.030533 13458.149414 149.582703 3882.383057 150.024414 3854.401123 151.045471 20531.251953 153.033691 3926.276367 153.040909 31907.632812 153.054382 11829.756836 153.060333 62886.425781 153.102554 35325.296875 154.024841 20232.136719 154.035294 96799.726562 154.04451 21892.810547 154.050278 139431.546875 154.061859 52277.550781 154.072723 62099.613281 154.084183 640445.5 154.097809 2498614.25 155.018982 22731.392578 155.035721 6842.77832 155.053604 28877.996094 155.081848 444660.0 155.087601 40164.058594 155.094788 27644.074219 155.100983 219621.5 155.110992 3399.899902 155.112061 3768.895996 155.118301 69035.867188 156.042435 602809.875 156.050385 23269.0 156.066223 116758.835938 156.076874 327058.125 156.083496 6997.182129 156.086105 4256.860352 156.102325 8563.4375 156.149734 34615.394531 157.034622 16435.509766 160.045547 20028.119141 161.02951 20293.128906 162.029694 4191.70166 165.051025 18496.193359 167.01886 4386.219238 168.051071 4976.54248 172.045761 44611.4375 173.029648 19669.705078 174.043213 5692.88916 END IONS BEGIN IONS TITLE=CCMSLIB00016338486 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338486 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338486 SCANS=81 50.861126 788.644226 54.353817 731.374207 54.432201 724.72406 55.018364 1666.746704 55.054768 1589.650269 55.129433 707.571899 56.049911 7767.439941 56.965279 4345.82666 57.034058 8600.929688 58.065548 1712.311401 58.998264 1691.747437 59.5942 754.700378 60.044888 1823.44165 60.213165 790.17804 61.011208 876.857727 61.028843 1713.460571 63.006863 1388.349487 64.439766 1788.249756 64.899254 782.671021 67.054665 4700.554199 68.049721 11496.649414 69.033844 4860.722656 69.070312 1390.366211 70.065384 20106.205078 70.930534 802.550415 70.980141 3418.229004 71.049393 3576.81958 71.952301 5605.92627 72.080948 6150.37207 72.937447 6874.066895 73.02887 20863.626953 73.7276 1161.453491 74.060486 1440.881226 74.096771 1340.71521 77.008797 1773.427612 77.521255 1435.383179 78.529282 1328.014771 79.021027 1392.678101 79.518745 994.542908 80.049713 4346.477051 81.033539 4585.459961 81.044945 24713.449219 81.069878 1800.181763 82.014099 12665.851562 82.048302 1262.445068 82.052536 972.705078 82.065224 4235.380859 83.049217 1212.458984 83.06076 15340.068359 84.011559 4802.869629 84.01886 816.818237 84.044418 9339.049805 84.063805 891.310608 84.07843 1916.183228 84.081009 41149.347656 84.529228 1079.161743 84.959892 3516.717041 85.014885 1450.448486 85.028641 5836.356934 85.536987 1090.91687 85.84774 905.342224 86.009048 974.870117 86.060219 8271.777344 86.096497 4179.088867 86.526611 3471.416992 86.993034 1031.522583 88.026115 5808.185547 88.515404 1146.387573 88.990456 5847.334961 90.439621 829.664001 90.947952 1230.119507 90.967293 942.893188 91.054146 9735.857422 92.525963 1119.51001 93.018631 7068.808594 93.044853 1161.327393 93.069969 1837.371338 93.534149 3630.347656 94.017365 900.349182 94.026443 3638.954834 94.065376 1916.059448 95.024086 1351.407349 95.035515 2832.60083 95.060577 2030354.75 95.531754 2166.179199 96.014938 1936.499756 96.044357 6997.609375 96.057373 15719.610352 96.063622 97383.25 97.028244 3075.470459 97.031418 1379.860596 97.075851 1131.953857 97.991318 1294.937256 98.060356 3997.759766 98.526688 1162.502319 98.975334 4260.996582 98.984207 5446.285645 99.044487 2964.830811 99.091713 1010.410706 99.53434 1345.801392 100.024529 79273.375 100.076256 1049.461426 101.008835 7499.475586 101.025032 3652.13916 102.015137 937.635071 102.021431 13794.019531 102.024422 3254.367188 102.029312 1043.194702 102.513931 1036.780029 102.524269 1509.720947 102.539536 1015.509216 103.025543 8426.75 103.031708 7133.505371 103.070465 1577.963257 104.012848 869.28186 104.019157 7091.300781 104.106987 1102.891113 104.526466 1547.928955 105.003494 2128.078369 106.010345 813.827271 106.049179 1196.718262 107.000824 7668.343262 107.027542 1035.285278 107.04908 1323.763916 107.06073 8383.012695 108.004608 1499.825439 108.04454 2241.984375 108.055733 4854.068359 108.06852 2032.878052 108.080879 7925.611816 108.578606 905.633301 108.977936 927.703552 109.028664 2207.87085 109.040009 2124.771484 109.06485 3490.746094 109.076233 56573.941406 109.218422 983.305481 109.958916 1639.109863 110.008698 1504.249878 110.013069 4124.566406 110.017998 2213.202637 110.035103 9362.533203 110.060242 25595.998047 110.071671 63445.503906 110.075485 1729.907593 110.084251 1623.325684 110.096848 5765.282715 111.029175 5023.15625 111.032509 3333.901123 111.038666 20280.425781 111.05526 1217.440186 111.091904 1630.915649 112.006561 1889.115356 112.010498 1306.602539 112.021751 16036.448242 112.027924 1591.96167 112.039177 4661.049805 112.050987 4312.391113 112.087036 578944.875 112.999756 1536.001953 113.008781 13652.603516 113.01799 1157.565552 113.029472 13166.958984 113.034508 11727.016602 113.038506 1032.348877 113.058456 3744.591064 113.070999 3767.245117 113.084114 4336.619141 113.090363 30266.767578 113.532097 5928.65918 113.964287 11400.81543 114.004005 1859.178711 114.024208 1682.560791 114.029411 1077.680298 114.033455 1305.603516 114.040382 5035.114746 114.055397 1181.329956 114.539879 1111.037598 115.016342 1192.491943 115.024529 1913.026733 116.986412 1970.479858 117.020622 1968.070435 118.03508 24220.861328 119.019402 21077.134766 119.035965 1470.872437 119.049469 11841.700195 120.033218 5752.216797 121.036118 1817.042847 121.064537 1007.808105 121.526398 1329.825439 122.029892 1322.889282 122.071503 38950.972656 122.537277 12190.680664 123.01387 7627.223633 123.041138 2747.03833 123.05542 20291.322266 123.068329 920.47998 123.074799 1896.696533 123.079353 33056.453125 123.535851 1309.230347 123.544968 1716.843018 124.024597 10702.496094 124.054901 7306.452148 124.076248 1284.520752 124.082802 1575.592529 125.011604 3651.693359 125.018234 2095.847412 125.071327 6797.373535 126.025986 2213.589111 126.037392 1872.324829 126.055534 22809.511719 126.073639 3323.482666 126.077606 18711.78125 126.091766 4143.315918 126.545578 930.520142 127.050735 1013.378967 127.086662 6410.805176 127.123436 1176.578613 128.019272 13386.382812 128.023422 1332.094971 128.04541 3920.37207 128.500259 10070.606445 129.000381 1889.029541 129.049042 5585.929688 129.102585 1093.312866 129.498764 1818.947876 129.519669 7699.027344 130.017258 19636.996094 130.086334 8187.328125 130.526627 1487.20166 131.019501 84180.585938 131.077179 1099.619385 131.54245 4902.235352 131.97496 4621.067383 131.997971 2534.959229 132.014511 11981.956055 132.020264 9338.806641 132.050491 1427.055542 132.550629 1271.675537 133.034698 7119.03418 133.060181 78288.96875 133.561661 14815.951172 134.023315 4382.053711 134.057907 5510.675293 134.082199 1491.214478 134.996964 931.482788 135.031174 3605.233887 136.024994 1821.964966 136.039948 6368.719238 136.051331 1936.290283 136.06282 6607.507812 136.076508 26109.359375 136.087494 442423.8125 137.009918 1387.263184 137.029694 1602.842896 137.035019 1688.194336 137.046539 23091.076172 137.060333 42784.910156 137.071579 448048.4375 137.09053 38904.636719 137.108078 4059.116699 138.022491 1290.155396 138.030136 6601.852539 138.055695 13479.182617 138.067108 5027.967285 138.074799 5718.449219 138.09198 6645.31543 140.082413 1173.079956 142.035324 28634.763672 142.497269 6803.105469 143.018951 1568.914795 143.028687 1845.426758 143.035172 2778.63501 143.040863 1293.986084 144.032578 1775.319946 144.048019 17837.332031 144.05307 1597.518066 145.034653 1472.019897 148.027512 4036.901855 149.030182 9787.982422 150.007324 1020.224609 150.02475 2164.377197 154.005646 1046.264648 154.025177 12750.232422 154.035553 14970.505859 154.037369 16575.216797 154.044632 63837.960938 154.050064 61131.578125 154.061813 12520.243164 154.073624 13285.625977 154.086349 80913.992188 154.09816 796849.0 154.13353 4117.037109 154.941666 3029.279053 155.01944 5601.171875 155.021271 5932.402344 155.028519 31683.607422 155.035004 3129.78418 155.045074 13285.263672 155.053314 5349.125488 155.081772 201752.875 155.094528 11635.308594 155.100754 64818.777344 155.108276 806.36322 155.118347 44332.679688 156.029419 5356.142578 156.042374 1748.447021 156.065521 14509.322266 156.076416 10952.5 156.113495 1312.937866 157.035217 1177.273682 158.092331 1066.19873 158.99649 1507.241333 160.045654 1239.900146 161.846756 970.822144 171.02478 2105.70752 172.045502 5493.632324 172.952637 7063.622559 173.030243 4442.049316 END IONS BEGIN IONS TITLE=CCMSLIB00016338487 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338487 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338487 SCANS=82 53.002552 804.580811 53.038963 835.635132 55.018421 6572.196777 55.029587 1249.819824 55.054783 8246.975586 55.944744 648.089905 56.024593 760.612488 56.050014 10319.941406 56.965302 9153.050781 57.034058 6938.12793 58.065636 7140.062012 59.049606 1468.083252 60.044823 2092.601562 60.055954 751.616272 64.452446 970.244263 64.471443 758.789856 65.03891 1011.987061 67.015846 823.077942 67.054581 11949.189453 67.510117 1640.079224 68.04985 16280.816406 68.971581 761.862488 69.033821 5190.858887 69.070236 6164.589844 70.029121 4698.605957 70.065483 27396.896484 71.013039 1028.702393 71.049438 4817.815918 71.940559 5761.397461 71.952148 6538.192871 72.044724 1304.083252 72.081085 11705.494141 72.937439 290858.15625 73.011223 861.869751 73.028702 10223.521484 73.076347 891.227905 73.937866 4617.794434 74.023933 882.158691 74.060326 1808.789185 74.096634 1061.332642 75.923187 918.634827 79.018112 1330.275513 79.054443 6940.758301 80.049683 12540.479492 81.033661 6205.436523 81.044861 14145.357422 81.052933 1210.134644 81.070068 26294.089844 82.01387 1655.579102 82.028877 1050.452271 82.040115 1062.838379 82.052689 8036.87793 82.065353 24032.902344 82.073166 1157.415527 83.04937 5357.415039 83.060555 24764.158203 84.011459 1696.95752 84.044579 11769.970703 84.080917 28410.167969 85.028473 3832.543701 85.064964 3340.828369 85.076164 8169.656738 85.084274 1165.053955 86.034958 6585.019043 86.060242 13992.197266 86.096634 10059.194336 86.526489 1403.274658 88.02346 925.476135 88.112404 905.578186 88.990471 1589.770752 90.947769 110653.75 91.054298 13613.520508 91.94828 1185.472168 92.049545 31893.863281 93.018578 1498.798584 93.044868 10572.898438 93.070091 8922.105469 94.028885 2131.13623 94.065163 10245.576172 95.012825 1396.078247 95.024139 1115.748169 95.0494 16673.042969 95.060471 1360519.375 95.085098 6252.066895 96.044418 15528.212891 96.05751 8916.134766 96.063805 73271.609375 96.080788 3673.622559 97.028488 2117.496826 97.064857 3701.609131 97.076286 1277.408081 97.991562 1824.206909 98.012634 1531.480347 98.060196 14545.957031 98.096619 2140.474854 98.528091 1142.23938 98.984276 11468.382812 99.044434 1389.937744 99.05545 1190.409668 99.091713 4004.005859 99.534203 3393.554199 100.024422 21143.652344 100.039223 1232.429077 100.075752 1748.016235 100.510025 1825.446533 100.515373 1277.922852 101.02533 1710.018188 101.031296 1041.154907 102.015114 1288.275757 102.021805 11045.041992 102.512863 1587.449463 103.025581 1166.779175 103.076431 887.666077 104.526489 2081.16626 106.010017 958.094116 107.001045 5842.875 107.049377 3203.05835 107.060585 13323.425781 107.531952 884.022156 108.044601 24540.673828 108.048172 993.513733 108.052597 958.5802 108.055809 7646.517578 108.065048 910.970032 108.068291 9045.896484 108.080994 12970.43457 108.539726 1829.050415 108.958519 17196.517578 109.028648 3516.805664 109.040062 3677.263672 109.065079 20008.878906 109.076309 27597.359375 109.101501 6015.19043 109.52076 1225.025879 110.012825 1503.237549 110.018188 1940.757568 110.024025 1089.834229 110.03138 1422.02063 110.035156 33762.90625 110.06044 39459.777344 110.071556 439917.15625 110.083786 6449.219727 110.096809 14327.326172 110.100464 1463.000977 110.59433 966.081787 111.02063 5841.43457 111.032196 3307.727783 111.038475 11865.238281 111.044235 8187.953125 111.055595 5332.496094 111.080681 3445.63501 111.091919 4269.037598 111.601784 939.247559 112.021835 11059.869141 112.028145 4702.211426 112.036156 1124.313721 112.039543 11401.140625 112.050758 8368.607422 112.076385 11839.842773 112.087181 402084.6875 112.967171 8423.53125 112.970642 1123.379517 112.978508 1109.755005 112.999977 11179.580078 113.023468 1617.827026 113.029671 12487.338867 113.03476 40274.867188 113.058815 5979.237793 113.071205 5462.796387 113.084145 3879.079102 113.090416 23775.121094 113.532013 5672.415527 113.963989 595938.8125 114.040504 996.60553 114.055252 9635.845703 114.063034 1161.469971 114.066231 6352.442383 114.963791 7696.438477 114.967415 5290.882324 115.011803 1621.226929 115.039444 1253.383667 115.050804 1063.705322 116.002144 1246.63916 116.966599 7610.036133 117.544983 990.399414 118.035149 5997.333008 119.018684 4185.662109 119.036118 1168.401123 119.049416 10050.391602 120.026024 4489.025879 120.032547 1749.600952 120.044434 1108.409058 121.033493 1410.276489 121.040497 962.998474 121.520699 1120.549194 122.060577 1113.929321 122.066185 1299.512207 122.071754 5063.184082 122.528664 1175.002563 122.537231 7428.26709 123.025795 936.450867 123.040092 836.522827 123.055687 4620.531738 123.079422 31450.572266 123.091904 1398.418823 123.536499 4867.262695 123.544792 1153.603638 124.024918 3292.273438 124.040184 1068.523315 124.05484 3910.522217 124.076355 3200.278076 124.950462 1176.373291 125.029663 1076.844971 125.060074 1535.266113 125.071358 12802.449219 126.055344 28982.876953 126.066605 4757.806641 126.078003 9349.332031 126.091782 9124.575195 126.102921 1771.383057 127.039192 3451.569824 127.051201 1240.226562 127.075897 1295.244629 127.086884 10169.393555 127.979736 1851.942749 128.034836 1667.393555 128.046066 10048.120117 128.070908 9083.395508 129.049438 3633.625244 129.054642 1238.803711 130.017349 14706.105469 130.087067 1463.294556 130.977982 2159.319336 130.98233 44701.835938 131.019989 6252.384766 131.071442 1093.81189 131.543152 1429.514648 131.974747 272103.75 132.091705 1880.963379 132.54155 1801.459595 132.978592 5940.123535 133.042786 1014.253357 133.060028 56822.179688 133.561508 9356.841797 133.979385 1158.830566 134.045486 3797.407471 134.057907 1360.337769 134.082581 3971.489746 135.068329 1052.962769 135.092102 1423.640137 136.014877 8273.053711 136.032532 985.32489 136.033905 1060.590454 136.039902 33000.363281 136.051193 1926.297852 136.062576 6243.258789 136.076599 22864.011719 136.087494 298925.34375 137.018295 1984.238281 137.023621 2081.535889 137.035233 4701.202637 137.046478 13429.09668 137.060349 21136.148438 137.071487 142681.3125 137.084457 4405.650391 137.09079 23464.660156 137.095963 2029.324707 137.107834 4691.67627 138.023254 8642.649414 138.030548 1552.670898 138.055496 99465.34375 138.075043 4744.840332 138.092148 8541.606445 138.103134 8415.908203 138.470749 907.54718 139.039764 1141.338745 139.050583 1473.369507 139.087448 1155.388672 140.035034 1859.697144 140.07074 1297.49231 142.035355 10431.774414 143.040344 4296.354492 144.032959 1333.539917 144.048187 10120.949219 145.990311 2068.515381 148.027679 1240.963989 148.075943 1865.392212 150.103394 1009.079163 153.041031 85317.507812 153.054016 6144.652344 153.060303 19916.449219 153.066177 22838.996094 153.1026 8995.856445 153.139114 1567.855347 153.997604 4447.010742 154.025345 52519.96875 154.045013 56644.015625 154.05014 1402067.0 154.086533 46233.035156 154.097748 500154.71875 154.122772 4532.968262 154.134125 3712.123535 154.990463 34466.84375 155.022034 5361.056152 155.02829 25266.197266 155.034821 2428.372559 155.045975 18965.251953 155.05336 130426.59375 155.07074 5361.297363 155.081741 144459.96875 155.094681 4386.679688 155.100861 34820.757812 155.118103 45138.199219 155.154846 6144.508301 155.994629 1088.262451 156.028778 9907.098633 156.054993 7621.033691 156.065811 121527.625 156.076675 80310.617188 156.084091 4210.563477 156.102173 13264.15918 156.113098 20958.783203 156.138824 1672.996094 156.149811 2017.209839 165.050964 1611.001099 165.113724 1209.715698 174.07753 1307.519775 END IONS BEGIN IONS TITLE=CCMSLIB00016338488 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338488 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338488 SCANS=83 50.346729 3923.338379 51.386787 4013.354004 51.771278 3972.604004 51.965347 3708.757568 52.245808 3925.0 53.020836 4232.158203 53.309509 4372.065918 54.034237 5968.362305 55.018372 28860.923828 55.042206 4781.834473 55.054703 7170.451172 56.049984 45687.871094 56.965282 36761.894531 57.034004 151242.484375 57.053341 4544.287109 58.065701 11081.070312 58.996922 6703.529297 58.998169 53286.082031 60.044891 45918.679688 60.231823 4019.326904 60.995674 4611.314453 61.028847 48066.105469 63.043858 4675.245605 65.638237 4684.137695 66.327156 4385.55127 67.015823 93357.703125 68.025955 8074.369141 68.049828 45577.21875 68.98233 16036.825195 69.033859 58270.136719 70.02906 4972.823242 70.065437 36076.039062 70.582008 4320.824707 70.980011 74997.976562 70.998184 24014.5 71.049507 12072.443359 71.940567 11120.786133 71.952255 44850.023438 72.081093 52963.648438 72.937416 41833.101562 73.013863 7427.177246 73.028717 649854.125 74.023956 6958.266602 74.032135 26077.220703 74.060333 20464.193359 74.096779 29415.880859 75.010208 5681.01123 75.628471 4779.29541 77.00869 20734.214844 77.5215 7028.861328 78.529182 27334.917969 79.021111 40794.277344 79.518784 8033.027832 80.526726 15984.444336 81.033745 27569.945312 81.044922 257395.21875 82.013992 1563859.125 82.05278 23527.994141 82.065285 9189.917969 82.998016 12186.198242 83.014854 101290.140625 83.017288 17256.035156 83.049263 7578.19043 83.06057 117842.523438 84.011482 103471.734375 84.044632 33541.132812 84.080971 102847.421875 84.52916 42726.363281 84.959885 31054.449219 85.014969 9251.399414 85.02858 114805.835938 85.076225 27945.660156 85.536964 28109.564453 86.008942 6243.595215 86.060265 10986.587891 86.071472 10429.106445 86.096642 10687.887695 86.526489 67188.40625 86.992889 8118.848633 87.018501 9705.822266 87.027206 6286.969727 87.044334 5884.641113 87.534233 6081.514648 88.02636 215685.8125 88.028931 9719.792969 88.515289 19622.134766 88.526924 9152.294922 88.990311 77747.585938 89.025139 26422.685547 89.033974 6446.487793 89.326767 4860.142578 90.014984 7625.061523 90.091469 42567.097656 90.529114 6233.753418 90.947746 8470.334961 91.024147 27578.462891 91.054276 7403.143555 91.536827 20018.605469 92.526505 23980.160156 93.018532 188022.53125 93.04483 37016.863281 93.519089 23458.990234 93.534256 65650.71875 93.948448 4760.222168 94.01738 29962.003906 94.020111 5114.257324 94.026352 70782.210938 94.034668 7717.276855 94.53318 9464.90332 94.542282 9436.675781 95.010422 10996.382812 95.034546 43500.433594 95.060493 7392756.0 95.085121 10257.220703 95.531746 18492.021484 96.015137 24538.269531 96.023743 24262.019531 96.044487 28723.060547 96.057373 42599.777344 96.063835 435365.5625 97.001137 6286.727539 97.028557 35606.988281 97.031685 40195.214844 97.520576 12013.746094 97.991447 6228.121582 98.03096 4840.853516 98.034698 4859.783203 98.526596 12391.461914 98.975502 34164.671875 99.534409 89146.101562 100.024475 3881635.0 100.524071 19550.128906 100.542313 9909.467773 101.008575 103670.554688 101.025276 235237.671875 101.028061 30849.25 101.034393 8832.243164 101.03981 7554.421875 101.531952 19573.054688 102.014977 5717.509277 102.021988 132788.625 102.024071 117749.15625 102.028976 22795.232422 102.054977 5191.858398 102.524567 33993.742188 102.530449 6558.790527 102.539795 24171.669922 103.006195 8809.958008 103.019341 8485.698242 103.022736 31239.423828 103.025528 30120.857422 103.031715 119896.398438 103.532089 5624.348145 104.012634 10763.435547 104.019409 5989.686523 104.030396 8441.476562 104.107262 8198.553711 104.526596 45565.011719 105.003693 9211.774414 105.020691 11270.583008 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113.084236 32500.408203 113.090439 112133.21875 113.093971 6564.61377 113.532028 107674.273438 113.548477 4651.692383 113.964081 86485.90625 114.033539 14437.632812 114.040321 489566.46875 114.055473 6365.245117 114.066505 431144.84375 114.530746 5405.124023 114.539764 67669.601562 114.548813 5013.657227 115.00589 6779.105957 115.011795 55452.0625 115.015678 9344.716797 115.024437 38707.40625 115.040878 27410.029297 116.537216 7901.587402 117.0214 5449.522461 117.042389 5806.293945 118.035179 869104.5625 119.019279 218725.78125 119.035759 64383.078125 119.519524 12255.287109 120.019989 21997.025391 120.026062 6169.554688 120.032791 49912.21875 120.039398 7780.390137 120.523315 8443.935547 121.016602 9466.328125 121.036095 20968.070312 121.522339 6626.362793 122.071602 449085.9375 122.520813 5641.681152 122.5373 206879.125 123.034264 5596.58252 123.040939 172905.828125 123.068451 5387.065918 123.074982 25014.583984 123.079468 91601.945312 123.091965 9195.770508 123.536079 25588.953125 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149665.53125 133.562164 8844.977539 134.036087 6799.47998 134.04538 6895.947754 135.031952 7979.839844 136.024963 11604.258789 136.048798 31666.291016 136.062408 28495.572266 136.076401 32965.574219 136.087479 1650881.5 137.029861 7985.307129 137.035217 5662.770508 137.046494 19479.152344 137.060455 11921.567383 137.071472 350157.6875 137.085327 8683.209961 137.090759 121895.695312 138.022873 35302.984375 138.040787 33681.882812 138.055542 71832.148438 138.066803 19283.357422 138.075104 7967.447754 138.09227 5450.302246 138.50174 4950.712402 140.038101 6042.290039 141.027695 6263.726074 141.051331 49093.789062 142.035324 569297.9375 143.019638 45433.363281 143.035492 68007.390625 144.033035 69435.617188 144.0383 7155.912109 144.047714 44526.503906 145.016891 5268.730469 145.034973 21678.550781 145.051529 4665.215332 146.03038 5648.80957 147.031738 5648.135254 147.113113 5427.623535 148.027939 44978.089844 148.032959 4832.84668 149.012527 28267.800781 149.030716 21170.056641 150.643021 5065.506348 151.045517 34114.003906 152.164597 5153.186523 153.040985 26911.603516 153.060547 19976.228516 153.102631 32975.707031 154.025253 11193.066406 154.035202 164646.59375 154.044174 18355.376953 154.050262 119101.0 154.061325 34160.863281 154.073212 89481.859375 154.084244 316761.25 154.097763 2979090.0 155.019226 35508.507812 155.028198 4722.905762 155.035995 5716.039062 155.053436 9160.966797 155.081787 356452.25 155.087555 30825.480469 155.094864 32363.900391 155.100937 240867.0625 155.118042 73477.320312 156.032791 9971.304688 156.042526 111801.109375 156.050491 50720.664062 156.066544 59335.871094 156.076889 314897.4375 156.102417 10166.546875 157.034988 22958.367188 160.045822 22891.919922 161.02977 28185.816406 165.051178 34402.945312 167.018478 6942.198242 168.050919 11620.697266 172.045822 50794.9375 173.029907 31009.710938 174.043198 8204.161133 END IONS BEGIN IONS TITLE=CCMSLIB00016338489 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338489 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338489 SCANS=84 50.079597 3364.655029 51.092957 3101.034912 51.997044 3154.750488 53.388554 3239.827148 53.812523 3365.30835 54.03429 4906.87793 54.340359 3305.375732 55.01849 4659.471191 56.050056 18647.867188 56.965382 7454.883301 57.007278 3196.246094 57.034084 27280.929688 58.065617 9289.738281 58.998375 5055.256836 60.044945 8492.100586 61.028881 6410.65625 63.480995 3106.958252 63.96101 3720.534912 64.439629 7414.426758 67.042107 4366.429688 68.039047 3574.629639 68.049904 47277.144531 69.033859 17753.285156 70.065529 25526.650391 70.134949 4159.625977 70.980125 26734.646484 70.998169 4041.717041 71.952278 5091.490234 72.081139 48916.101562 72.937485 9290.259766 73.02877 144170.328125 74.096725 39090.386719 77.008728 4755.714355 77.792709 4200.341797 78.529137 8785.857422 79.021248 9267.963867 79.160065 3816.736572 79.518906 6266.40918 80.049706 4417.475098 81.033737 6342.533203 81.044983 269196.625 81.63887 4451.244141 82.014038 256608.5 82.048157 4713.940918 82.052811 9249.178711 82.072563 3156.100098 83.014832 14851.708008 83.02182 4024.196045 83.060593 90153.039062 83.634399 3211.528809 84.011551 28984.378906 84.04464 9103.998047 84.080933 18794.021484 84.529121 19774.970703 84.959908 6275.581543 85.028603 30414.996094 85.076256 44811.871094 85.537109 7296.035156 85.751106 3639.472656 85.843475 3495.630371 86.060204 19733.792969 86.52652 14217.378906 87.026817 4219.658691 88.026466 47502.828125 88.515312 26097.630859 88.990303 28475.121094 89.872421 3812.604004 91.024361 3892.460449 91.054161 4065.966064 92.526527 19248.900391 93.018654 34216.828125 93.044922 9217.151367 93.519203 4088.64917 93.534409 30577.830078 94.026398 27829.5 94.065369 4358.654297 95.060539 10234375.0 95.085411 15432.200195 95.531792 4596.041504 96.015091 5191.661133 96.044449 32214.003906 96.057594 71932.734375 96.063835 555395.4375 97.028564 6718.778809 97.031738 7379.060547 97.520561 16208.079102 98.526505 4714.303711 98.975449 5572.672852 99.028008 3760.361084 99.534508 15816.78125 100.024536 695423.375 101.00869 34558.148438 101.025352 36784.535156 101.034554 3475.080566 101.53196 14948.24707 102.022064 58620.832031 102.024208 30512.230469 102.524582 6256.538086 102.539566 8395.210938 103.022598 5889.209473 103.025772 15794.714844 103.031776 37295.464844 104.012581 5290.532227 104.019394 6295.430664 104.315819 3793.276367 104.526695 16361.695312 105.534393 4666.75 106.472404 3294.367676 107.001091 35208.851562 107.060661 15052.888672 107.531975 6804.57666 108.081329 4436.228027 108.539948 3939.264893 109.028885 6415.195312 109.07637 99363.148438 110.014046 4258.799316 110.054581 4592.92041 110.060593 34353.425781 110.07164 690256.4375 110.084084 22760.304688 110.096634 7406.546875 111.026031 4839.543457 111.029358 9012.296875 111.044472 5406.6875 111.055641 3904.315674 111.063675 4450.958008 111.09198 15067.655273 111.518311 8832.509766 112.006592 24411.271484 112.021851 31199.138672 112.028305 5240.487793 112.039825 4561.04248 112.052689 6030.396484 112.087242 3079419.0 113.000099 6288.210449 113.008881 24825.65625 113.029518 8188.018555 113.034782 20333.894531 113.084595 32284.208984 113.090553 162515.6875 113.532074 46972.863281 113.963791 26506.855469 114.040504 69834.039062 114.066582 14269.165039 114.530922 3935.499023 114.539795 23151.794922 115.011833 23516.378906 115.024452 7767.229004 115.041313 5841.358398 118.035278 173308.71875 119.01931 48082.960938 119.036102 15447.988281 120.032913 25413.515625 120.523872 3774.079346 122.071709 592610.75 122.537346 38871.835938 123.04084 18585.509766 123.068832 5535.307129 123.074951 37033.84375 123.079544 82185.171875 123.092064 19828.072266 123.53611 8261.083984 123.545067 8870.966797 124.024826 71670.695312 124.037117 5317.472656 124.054733 21215.105469 124.082634 4094.545898 126.022758 4268.501953 126.05558 5669.49707 126.077904 64237.667969 127.1968 5836.222168 128.01976 16713.748047 130.017456 113395.132812 130.02417 9263.786133 130.063461 36655.054688 131.014542 6729.94873 131.019943 99774.125 131.542603 17250.384766 131.975113 7923.148438 132.014816 9115.21875 132.051025 27324.835938 132.550674 6730.392578 133.035095 33302.792969 133.060089 133111.5 133.561722 23185.863281 135.064316 3707.393311 136.024704 8465.894531 136.039902 3687.664307 136.0625 24663.304688 136.087601 2228513.25 137.046188 3986.089111 137.071594 667924.0 137.084702 30113.726562 137.090912 172630.265625 137.108032 4135.950195 138.022522 15199.816406 138.055191 7137.47998 138.066788 27113.517578 138.074814 29006.058594 138.09198 26213.443359 138.180405 4541.466797 139.087204 4209.910645 141.051514 8088.85498 142.035431 138694.71875 142.497849 6701.135742 143.019363 19245.845703 143.036224 19650.917969 144.03299 29906.808594 144.048096 34763.65625 145.035385 4973.59668 148.027939 8500.725586 151.0457 5021.439453 153.06044 14903.932617 153.102432 40179.757812 154.03566 45528.074219 154.044388 7174.486328 154.050323 74638.328125 154.061401 23254.462891 154.073364 42835.578125 154.086899 134509.1875 154.09787 3658775.5 155.019699 5833.291016 155.054108 40774.40625 155.081894 598348.375 155.09494 40899.925781 155.101028 293576.25 155.118042 38300.472656 156.04248 292714.0 156.066254 27269.519531 156.076996 144705.203125 156.084885 25169.46875 156.102219 19792.384766 156.113312 14547.053711 156.149796 18562.193359 157.034683 5701.416992 160.045731 8193.257812 161.029724 15476.905273 172.045944 22158.921875 173.030746 4742.124512 END IONS BEGIN IONS TITLE=CCMSLIB00016338490 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338490 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338490 SCANS=85 51.835594 3544.099609 53.473064 4469.942871 54.034328 5080.416992 55.018448 4764.595215 55.054871 4433.132812 56.05006 42624.507812 56.965374 21580.638672 57.034084 46719.574219 57.053337 6399.609863 58.065712 25987.261719 58.998207 5321.479004 59.073494 8251.670898 59.718224 3345.892334 60.04491 10130.173828 61.028908 18150.802734 64.438202 3796.798584 64.439621 7731.182617 68.049873 55040.773438 68.982674 4027.220947 69.033882 18798.318359 70.065567 42560.484375 70.134842 4848.291016 70.980103 31310.173828 71.940598 3943.85498 71.952232 19918.679688 72.081139 66810.15625 72.937485 17691.9375 73.028763 157495.921875 74.060478 7000.859863 75.018639 4316.650879 77.008675 5333.38623 77.85173 4011.769287 78.529167 9989.066406 79.518822 7433.547852 79.6576 4649.788086 81.033539 7168.461426 81.044975 144704.234375 81.639114 5942.440918 82.014015 113461.6875 82.048279 8242.420898 82.052742 20971.078125 82.06543 20747.347656 83.014961 6617.200684 83.049393 17876.560547 83.060638 105736.84375 84.011536 38333.019531 84.044647 25182.644531 84.081078 72273.609375 84.529144 9568.727539 85.028595 43274.085938 85.076256 67402.59375 85.537025 6002.615723 86.060242 20223.873047 86.096756 15878.953125 86.526596 28932.046875 86.992882 4499.95752 87.01857 11152.554688 88.026489 43084.714844 88.187073 4761.766602 88.446892 4227.459473 88.51535 24043.441406 88.990547 21566.435547 91.05439 5921.699707 91.536964 4726.558105 92.526405 18060.443359 93.018654 42582.699219 93.044876 21002.464844 93.53437 30197.650391 94.017494 6737.675781 94.02626 52155.90625 94.065399 6229.818359 94.524132 6312.967285 94.533485 4825.073242 94.542274 6488.916504 95.024162 7658.558105 95.03492 15834.553711 95.060547 9924457.0 95.531738 22550.302734 96.015083 6436.432129 96.044449 23125.373047 96.057556 75218.953125 96.063843 551280.3125 97.028542 16982.117188 97.031624 17425.328125 97.520531 10466.007812 97.991333 5582.549316 98.151802 4047.121338 98.526596 17969.585938 98.975555 19984.238281 99.534386 21284.310547 100.024506 386094.1875 100.542236 7963.012695 101.008476 34591.871094 101.025436 29504.84375 101.039871 6127.34082 101.531441 4807.630859 102.022026 55891.4375 102.024178 30697.367188 102.055244 10663.921875 102.524368 6395.637695 102.539673 8171.839355 103.022499 8813.710938 103.025848 7539.212402 103.031784 81588.976562 103.532501 4705.110352 104.526573 6494.27002 105.02079 7209.505371 106.049004 6271.944336 107.001022 26922.388672 107.052162 26353.09375 107.0606 6943.224609 107.531982 22032.71875 108.044693 16998.03125 108.081116 16945.082031 108.539711 24504.029297 109.028633 8341.739258 109.051376 4972.552734 109.07634 153674.75 110.00914 8699.880859 110.012955 7201.947266 110.035324 16554.355469 110.060501 90884.53125 110.071648 1037224.0625 110.084061 17065.144531 110.096649 8900.416992 111.020325 6243.124512 111.029076 31800.267578 111.055588 8850.710938 111.063766 6260.447266 111.092064 8266.65918 111.730843 4327.407715 112.0065 25352.208984 112.021881 27878.587891 112.05101 7060.756836 112.087257 2803890.5 113.008919 38466.503906 113.029861 39898.457031 113.034828 94570.609375 113.084496 34395.589844 113.09053 137630.1875 113.532112 47103.746094 113.964119 34063.269531 114.032921 5985.337891 114.040535 45307.359375 114.05529 6683.801758 114.066612 7573.771973 114.531082 7509.930176 114.539764 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20052.267578 133.035034 53541.085938 133.042908 5888.285645 133.060104 181120.359375 133.561996 28708.509766 134.023666 9375.676758 135.031601 5710.726074 136.024689 5743.403809 136.039886 15088.923828 136.051224 21354.970703 136.062485 18279.335938 136.076996 56127.191406 136.087616 1974064.25 137.046478 76595.6875 137.071594 1737962.25 137.090866 166016.53125 137.108139 7137.941406 138.022568 7780.549805 138.040665 10323.852539 138.05014 10126.381836 138.055573 313727.5625 138.066956 40596.714844 138.074982 57702.558594 138.091873 10189.282227 142.030884 7064.346191 142.035416 146882.96875 142.497467 7001.099609 143.01918 33475.265625 143.03598 9072.24707 144.03334 5227.330566 144.048264 54018.488281 145.034912 8027.368164 148.027847 9268.131836 149.012543 5345.332031 149.03035 9902.75293 153.041107 22090.669922 153.054703 4763.068359 153.060455 42173.65625 153.06636 10264.333008 153.102432 40726.515625 153.111069 6012.85791 153.130386 11038.123047 154.025284 10217.142578 154.035522 48156.714844 154.044312 25638.167969 154.050308 127056.390625 154.061676 54328.167969 154.073532 34338.761719 154.086777 277658.25 154.097885 3384826.25 155.019165 29645.197266 155.037079 4923.580078 155.045364 20748.234375 155.05336 7076.048828 155.081894 699772.375 155.094986 42129.160156 155.100998 287719.84375 155.11824 154493.28125 156.042252 21843.378906 156.051178 7801.064453 156.065918 419969.5625 156.076752 228040.125 156.084915 24562.908203 156.102524 19568.488281 156.14978 18492.402344 157.034973 16259.413086 161.029449 16155.74707 165.05098 6325.033203 165.355911 5202.531738 169.035019 5093.719727 171.025772 4963.555176 172.045975 23939.796875 173.03006 20092.931641 END IONS BEGIN IONS TITLE=CCMSLIB00016338491 PEPMASS=154.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338491 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338491 SCANS=86 51.577435 3676.734863 53.706272 4023.657959 55.001713 4039.637695 55.018406 11197.764648 56.050079 22913.519531 56.801804 4413.75 56.965355 24437.609375 57.034054 67055.40625 58.065731 26990.390625 58.998325 10063.15332 60.044907 24257.65625 61.028969 32016.78125 64.438187 7158.463867 64.439636 9870.514648 67.015915 31109.888672 68.049911 77198.578125 68.836182 4741.660645 69.033897 42931.789062 70.06559 26541.65625 70.129242 4729.291016 70.134926 5936.584961 70.367599 4308.83252 70.980164 25797.339844 71.525047 5007.497559 71.952202 12764.873047 72.081192 24777.558594 72.529495 4438.93457 73.028778 254319.1875 73.65258 4315.82373 74.031998 5348.722656 74.096794 27860.71875 75.284805 4344.507324 78.529419 5204.695801 79.021179 24059.056641 79.527946 5193.791992 81.033661 6597.303711 81.044998 135856.03125 81.638954 6481.913086 82.014038 311078.15625 82.048409 7306.767578 82.052795 9040.129883 83.014816 19619.673828 83.017303 6332.689453 83.049431 10011.814453 83.060638 151065.921875 84.011467 57270.824219 84.044556 7944.063965 84.063972 7272.873047 84.08107 32412.318359 84.529091 10607.196289 85.028564 42757.007812 85.030937 5068.865234 85.076263 8645.352539 86.009003 5549.953125 86.060272 7873.462402 86.209488 5107.95459 86.526566 42952.269531 87.018547 10520.922852 88.026436 110864.007812 88.526878 20285.369141 88.990364 43545.878906 90.091278 6596.039062 90.52916 9997.025391 91.536919 5446.26709 92.526505 23529.642578 92.563271 6369.531738 93.018654 91736.226562 93.04496 28647.101562 93.519096 8858.884766 93.534485 31151.150391 94.017609 9952.022461 94.026604 37341.671875 95.034393 31907.292969 95.06057 15124171.0 95.531845 37756.804688 96.023911 4508.094238 96.044601 10633.466797 96.05764 130843.171875 96.063889 865107.75 96.968475 5176.189941 97.001198 6030.266602 97.028633 20009.078125 97.0317 9547.75 98.526588 10780.007812 98.975533 9247.060547 99.044418 9166.057617 99.534409 56893.515625 100.024544 785063.25 100.524048 21791.439453 101.008652 63068.167969 101.025406 72496.445312 101.028137 10660.395508 102.01519 4352.975098 102.022057 74874.53125 102.024162 54016.453125 102.524338 17987.570312 102.540062 8305.541016 103.025536 6209.891113 103.031807 75757.640625 104.52681 12596.910156 104.532455 6310.046875 105.021019 5393.449219 105.534653 26314.533203 107.001129 32096.009766 107.060829 9270.469727 107.53215 6687.911621 107.947586 5442.5625 108.432266 5685.198242 108.539848 30087.109375 109.032036 21983.927734 109.076347 82107.703125 109.538757 9053.672852 109.547752 5485.665527 110.009209 9537.203125 110.0131 9817.191406 110.035255 7478.008301 110.060455 34036.941406 110.071663 1623442.0 110.084183 26550.595703 110.52877 5393.620605 110.537514 5508.087891 110.975746 7175.289062 111.029289 41974.445312 111.044518 6341.88916 111.055496 11172.243164 111.092201 7244.087891 111.529625 6274.40918 112.006538 41545.859375 112.02816 8198.756836 112.08728 4618147.5 113.008812 56276.210938 113.034988 23536.0 113.084702 35358.519531 113.090591 265731.09375 113.094345 10988.631836 113.532143 49867.0625 113.964119 12284.566406 114.010323 5363.746094 114.033676 5159.483887 114.040482 80003.257812 114.066666 6214.290039 114.539879 40019.308594 115.011871 21376.332031 115.024445 12682.097656 115.031784 5280.330078 115.039108 5884.570801 116.537376 7762.120117 118.035278 173408.546875 118.039368 6761.015137 119.019356 84783.5625 119.035912 10569.633789 120.032944 28154.511719 122.071724 185288.359375 122.075996 10676.244141 122.537422 73266.679688 123.034683 5296.92334 123.041153 37349.847656 123.075157 20668.359375 123.079407 10560.328125 123.092194 9769.59375 123.536293 20498.384766 123.545143 22376.900391 124.024902 140254.5625 124.03727 8152.612305 125.025665 6646.826172 125.071487 9888.026367 126.022499 12915.652344 126.077934 62489.441406 126.717552 5741.034668 127.038879 5971.499512 127.087128 19090.484375 128.01976 32042.978516 128.024048 8752.071289 128.071198 6818.961914 129.102844 6490.847168 130.017441 166778.96875 130.022827 8871.641602 130.024246 8956.848633 130.0634 17930.816406 131.019714 151999.203125 131.517456 5187.304199 131.542786 34165.921875 132.014618 5502.516602 132.021545 6125.731445 132.051193 32860.046875 132.550827 7068.978516 133.017014 8381.791992 133.035172 76000.992188 133.042328 5758.119629 133.060135 29903.277344 135.032394 11949.6875 136.024994 22308.753906 136.062347 21730.941406 136.087631 3106961.5 137.046234 10429.614258 137.060364 23288.201172 137.071701 154695.296875 137.084778 32340.449219 137.090897 273287.90625 138.02243 37266.925781 138.040985 7079.10498 138.056259 14822.861328 138.067047 57639.855469 138.091873 11060.772461 141.051331 7125.435547 142.035492 220635.203125 143.019684 12179.668945 143.036118 20192.517578 144.033218 28966.099609 145.03537 6616.078125 148.027771 6364.663086 149.012802 8467.80957 149.030319 7060.023438 151.045654 10041.507812 153.041214 25324.386719 153.060989 6875.058594 153.102692 24519.015625 153.129517 7827.919434 154.025253 10195.307617 154.035416 83833.398438 154.050552 94587.8125 154.061829 21858.070312 154.073349 74211.539062 154.097931 5279952.5 155.019547 12148.414062 155.054077 10402.744141 155.081955 402122.0 155.095032 55557.25 155.10112 428063.0 155.11824 53987.914062 156.032867 8658.605469 156.042572 178535.359375 156.051147 9061.942383 156.066788 35186.972656 156.077011 255134.8125 156.084473 11121.338867 156.085648 9912.923828 156.102524 11968.133789 156.11351 9423.709961 157.034821 12858.297852 161.029892 6210.89502 165.051315 11318.05957 172.045898 23794.009766 173.030304 25752.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016338492 PEPMASS=156.138 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C4:1 (delta mass:68.0257) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC=CC(=O)NCCCCC INCHI=InChI=1S/C9H17NO/c1-3-5-6-8-10-9(11)7-4-2/h4,7H,3,5-6,8H2,1-2H3,(H,10,11) INCHIAUX=GLHZGNVPESIEFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338492 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338492 SCANS=87 79.054451 1346.037231 80.635437 788.221191 81.069809 4490.293945 82.028099 986.098877 83.049164 9255.810547 83.085373 13259.527344 84.044289 821.152832 84.080673 1151.595337 85.064575 1278.69873 86.059898 219886.796875 86.096375 9714.121094 88.111969 1274.36084 92.990211 1045.22583 93.069725 1829.244019 95.085503 1503.675903 95.651878 801.477783 96.044647 1187.85083 96.080406 3589.444092 96.088783 972.450989 97.06456 30069.185547 97.101036 19956.332031 98.059837 7854.537109 98.095695 854.529846 100.075447 26829.140625 100.111862 3679.944336 110.059616 4166.356445 110.07093 1229.140747 110.09655 1786.524292 110.104019 1618.484985 111.08007 1581.357056 111.11657 5282.29834 112.075142 1621.151855 112.111618 1112.423218 113.963463 2212.832764 114.054474 4414.95166 114.065796 870.322083 114.091125 24289.154297 114.127365 23426.494141 128.081482 3249.593262 128.106461 2034.610596 138.054123 4287.709961 138.090637 3289.231934 138.12677 1953.851318 139.111237 1384.564941 156.081207 17413.966797 156.137924 1649986.25 END IONS BEGIN IONS TITLE=CCMSLIB00016338493 PEPMASS=158.081 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C5:1 (delta mass:82.0422) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC=CC(=O)NCC(=O)O INCHI=InChI=1S/C7H11NO3/c1-2-3-4-6(9)8-5-7(10)11/h3-4H,2,5H2,1H3,(H,8,9)(H,10,11) INCHIAUX=RCJFORGFUZTSTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338493 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338493 SCANS=88 51.225296 454.549377 55.05479 702.813721 55.934959 855.203979 56.050098 2344.030273 56.965466 626.990723 57.034119 3552.428711 57.07048 996.885864 57.777401 478.270386 58.065689 1350.977295 59.060959 898.212952 60.044998 2332.527832 60.77066 541.748169 67.054832 786.650024 69.033981 795.472778 69.070297 4178.96875 70.029243 818.503052 70.06559 9308.46582 71.049599 3159.463623 71.060768 743.055237 71.069008 802.916199 71.085976 1142.8927 72.044815 18699.4375 72.0812 10685.286133 72.937599 686.443848 74.024094 3647.272949 74.060432 2752.079346 76.039627 1384.878296 76.933327 742.74115 80.049553 610.49585 81.070084 705.34375 83.798378 553.240784 84.04464 2252.127197 84.0811 5277.023926 85.269287 511.912354 86.060349 3255.074707 86.096588 5232.101074 87.004318 2379.296387 87.044365 853.505493 87.055534 1055.446899 88.039513 841.026794 88.075974 1353.870605 90.976799 730.946106 91.347725 574.559143 92.401611 553.534119 94.012032 3998.224854 95.030945 650.466431 95.049225 646.286987 95.085732 5334.975586 96.009659 1281.973755 96.044777 1151.139526 97.008141 591.849121 97.065094 2369.472656 98.06031 14929.145508 98.096832 1009.738464 98.512413 2398.446777 99.044365 3042.255859 99.055634 2672.70874 99.080742 781.011292 99.512619 2869.342529 100.039566 3267.409912 100.075943 15945.030273 101.060104 3387.616455 102.091698 4388.697266 103.017624 753.185242 105.520241 9231.936523 106.5205 3103.382324 106.992195 649.745667 107.518005 1023.999634 111.080994 727.672424 112.039581 706.652039 112.076096 23237.863281 112.112427 5377.476074 113.034874 1030.739136 113.060158 3216.830566 113.071419 4293.442871 113.07943 811.770081 113.096329 661.929443 113.964226 2449.064697 114.055397 10728.772461 114.091805 13936.65625 115.050919 1210.45105 115.087021 1259.980835 115.376358 575.56842 116.071106 8226.958984 116.107521 1178.547729 116.186966 511.596558 117.028351 875.183838 117.066406 1449.066895 117.959961 5432.894043 118.050331 990.62262 118.0867 2490.038818 121.535583 670.20636 127.985802 613.722107 128.95137 2347.546875 130.050323 570.471375 130.065918 784.402283 130.086868 2309.617432 130.172302 578.212646 131.082031 1058.245117 131.118774 893.601807 131.974884 945.694092 135.945953 788.193726 135.970795 1312.807739 138.377548 562.527222 140.034973 975.71283 140.071335 10017.181641 141.030289 831.980774 141.055573 825.728271 141.066635 3005.408203 141.074738 848.698303 142.050385 797.239502 142.086838 2658.934814 146.962021 1207.048584 153.956619 937.113464 154.991043 1136.69104 157.097397 1301.162964 157.133987 958.325378 158.071609 1360.615601 158.081619 12845.867188 158.096802 25454.710938 158.11792 11912.165039 158.129578 686.736511 158.154312 11607.708008 158.190582 3922.341309 159.065903 3623.669922 159.076813 1168.037964 159.085419 842.746582 159.092438 4094.563232 159.099609 4190.696289 159.113113 7295.233887 159.119781 600.289612 159.149582 934.473633 159.157272 568.809448 160.076248 4035.901367 160.087311 3876.486328 160.097153 1209.307373 160.133438 900.841614 167.496857 546.13678 END IONS BEGIN IONS TITLE=CCMSLIB00016338494 PEPMASS=158.154 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C4:0 (delta mass:70.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCNC(=O)CCC INCHI=InChI=1S/C9H19NO/c1-3-5-6-8-10-9(11)7-4-2/h3-8H2,1-2H3,(H,10,11) INCHIAUX=FXLPZZFKRQDGQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338494 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338494 SCANS=89 80.057838 4572.249023 83.0392 4010.75293 86.060356 9047.970703 86.097076 6570.120605 88.07618 8348669.5 88.112503 674961.9375 98.060776 5925.074219 100.075935 9477.972656 102.091454 9063.743164 112.075874 5094.495605 116.098816 9348.257812 116.107178 187909.4375 130.064301 6695.794434 130.073944 7889.546875 158.153824 23543356.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338495 PEPMASS=158.154 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C4:0 (delta mass:70.0421) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCNC(=O)CCC INCHI=InChI=1S/C9H19NO/c1-3-5-6-8-10-9(11)7-4-2/h3-8H2,1-2H3,(H,10,11) INCHIAUX=FXLPZZFKRQDGQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338495 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338495 SCANS=90 81.034286 4827.97998 81.070587 22990.939453 82.065697 21376.166016 82.942078 3089.479248 83.050095 3568.713135 83.086128 3112.162109 83.795952 3216.299561 84.045059 18808.144531 84.081406 927734.8125 85.065491 5145.465332 86.060684 11707.328125 86.09716 20105.792969 87.044914 13036.533203 88.039886 89388.28125 88.076279 4332295.0 88.112518 34969.695312 89.06031 8792.080078 90.947937 3695.367676 94.029373 4592.347656 94.065628 31694.339844 95.049675 13448.935547 95.086098 19751.195312 96.044708 6773.492188 96.081039 31490.833984 97.065559 3032.24292 97.101677 6400.144531 98.060547 485308.78125 98.096725 30255.101562 98.309135 3009.54248 98.976097 6440.964844 99.044701 6329.737305 100.039726 13013.623047 100.112564 79130.859375 102.055397 35108.183594 102.091759 149621.203125 111.968842 9340.835938 112.076065 996419.8125 112.112251 57551.671875 113.059952 12519.740234 113.963959 11006.585938 114.055367 28760.480469 114.12796 5598.963379 116.070908 101964.59375 122.060654 4220.179688 123.117081 8924.479492 126.055275 9200.077148 126.127693 5347.728027 128.518005 3594.198486 130.065125 5709.775879 130.086517 23311.03125 131.975006 4680.698242 137.522186 5089.25293 140.034882 21714.265625 140.070724 432158.1875 140.107605 31370.779297 140.143463 2285354.0 158.027176 59200.402344 158.081406 438281.4375 158.118057 139406.9375 158.154007 8603608.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338496 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C3:0 (delta mass:56.026) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCCCCN INCHI=InChI=1S/C8H18N2O/c1-2-8(11)10-7-5-3-4-6-9/h2-7,9H2,1H3,(H,10,11) INCHIAUX=GULFPQVLEMSVST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338496 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338496 SCANS=91 51.882996 1312.959717 53.016605 1619.729126 55.018314 7257.094238 55.054668 32246.431641 55.934803 6859.852051 56.049927 4019.807129 56.942638 15273.03125 56.965195 2376.898438 57.033875 49275.839844 57.036488 2552.122559 58.065571 10815.197266 59.049557 8459.737305 60.044743 30682.701172 60.081146 98716.125 60.084213 3625.821533 67.054657 2126.025391 68.049911 2114.647949 69.033806 2151.297852 69.070114 66342.617188 69.073967 2194.474365 70.065361 112010.460938 70.069145 3797.609375 71.049355 14626.629883 71.068703 3817.263916 72.044609 86314.734375 72.048409 3780.299561 72.080986 146210.25 72.937332 40632.402344 74.060181 33255.800781 80.213364 1568.072388 83.049187 18543.664062 84.044495 8306.31543 84.080772 18027.001953 84.959404 6630.944336 86.060043 150484.90625 86.096428 1182018.125 87.043709 2520.169678 87.063309 2597.616699 87.099731 39503.792969 88.039406 6772.200684 88.075684 3568.488037 88.515221 1770.443726 89.107323 4156.83252 90.947601 31730.71875 96.044312 2309.077637 97.007591 2385.930908 97.968742 4249.099609 98.060005 12503.342773 98.096542 8740.005859 98.974899 2530.982178 99.044006 7190.002441 99.062904 2045.609985 100.039322 7193.828125 100.075584 80060.9375 100.111946 490187.8125 101.059616 172637.359375 101.115112 17539.9375 103.122925 45510.59375 104.070633 2554.886475 106.992416 3078.022705 108.539589 2018.280029 108.95816 3675.559814 111.043869 3023.363281 112.075554 3634.615723 112.086922 2993.125488 112.5569 3456.805176 113.059044 2707.990479 113.070831 72250.203125 113.078674 3355.461182 113.531242 2365.858887 113.963547 259012.25 114.054916 38101.640625 114.074219 1906.669067 114.091476 18308.710938 114.127602 2495.621338 115.086662 8111.936523 116.070122 19365.929688 116.966278 2773.454102 116.98616 2576.917969 117.131592 1988.443115 117.138367 17859.164062 118.08625 3745.633789 118.942162 2709.017822 125.002441 8547.427734 126.092041 1735.005615 127.08622 3287.64917 128.019119 3944.441406 128.106842 360021.0625 128.950806 11831.595703 129.110413 14947.731445 130.086304 3630.843506 130.98172 7498.086914 131.974121 109785.148438 132.065567 11141.027344 132.080399 2366.291504 135.067841 9862.453125 135.569336 2888.885254 135.946198 2941.892334 138.550079 16734.708984 139.051178 2990.914551 140.070068 2870.945312 141.065811 2605.669189 141.102448 16882.058594 141.959106 12796.667969 142.049652 16092.614258 142.122559 685824.125 143.126099 33805.8125 144.997406 7173.78418 146.53833 2301.42627 146.961441 3966.639893 147.554871 10500.974609 148.554794 1951.619019 153.956314 2104.762451 158.081421 4860.974121 158.091721 2753.362549 158.117493 105707.882812 158.154221 3401.105713 158.997849 2459.04834 159.013199 15925.869141 159.027374 87067.828125 159.076416 22056.248047 159.111938 39791.4375 159.149139 1242085.0 159.969147 20428.839844 160.013214 2017.672974 160.060684 19216.794922 160.075851 10793.37207 160.097122 31532.076172 160.109024 9381.324219 160.133133 377058.6875 160.15271 57936.996094 END IONS BEGIN IONS TITLE=CCMSLIB00016338497 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C4:0 (delta mass:70.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCCN INCHI=InChI=1S/C8H18N2O/c1-2-5-8(11)10-7-4-3-6-9/h2-7,9H2,1H3,(H,10,11) INCHIAUX=HQTYZWYSIZOPGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338497 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338497 SCANS=92 51.564224 23623.982422 55.05476 173631.671875 56.050053 25960.785156 57.03392 762112.6875 60.081108 105723.710938 60.569679 26414.302734 63.80957 22976.980469 66.500397 23693.199219 69.070213 691070.375 69.264534 26002.128906 70.06546 54976.136719 71.0494 1728866.125 72.081047 11977550.0 73.084282 230126.546875 74.060326 545112.0 74.859779 23615.878906 78.877045 30632.710938 84.080597 33640.671875 86.060097 2488256.0 86.096474 17844096.0 87.06308 38747.4375 87.099709 513665.0625 88.075676 611472.6875 89.10733 301326.53125 100.075623 2609652.5 101.059776 68544.664062 101.078781 46397.050781 103.122887 854754.625 113.070389 50726.746094 113.96389 115198.992188 116.07016 64365.0625 118.086136 123990.328125 141.101349 52398.855469 142.122681 32600630.0 143.12616 1332550.125 144.270538 25582.158203 159.027374 50941.359375 159.113083 186594.21875 159.149246 12125581.0 160.075089 45113.050781 160.132889 191328.40625 160.152908 508027.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016338498 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C4:0 (delta mass:70.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCCN INCHI=InChI=1S/C8H18N2O/c1-2-5-8(11)10-7-4-3-6-9/h2-7,9H2,1H3,(H,10,11) INCHIAUX=HQTYZWYSIZOPGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338498 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338498 SCANS=93 55.018295 10717.711914 55.054657 36288.101562 56.049881 17618.830078 56.965191 3759.784912 57.033894 29188.232422 57.045181 4358.74707 57.070347 8440.310547 58.062988 1477.779297 58.065426 15969.117188 59.049583 13254.5 60.044792 6924.62793 60.056004 20173.257812 60.078178 2349.553955 60.081146 48506.546875 60.844128 1583.098022 61.039986 22426.404297 67.054459 4424.616211 68.049683 25690.769531 69.033615 13136.484375 69.070152 11505.769531 70.065353 131119.109375 71.049347 64864.234375 71.068588 3797.464355 72.044556 8167.192383 72.080994 429904.125 73.010612 3872.240723 73.084282 7344.755859 74.060204 8159.182129 75.199226 1666.932007 76.039406 11742.547852 78.033966 1908.992432 79.054291 2491.330566 81.033653 2242.390137 81.069969 7455.769043 82.065086 4302.182617 83.049164 46897.894531 84.044518 3916.065674 84.080849 20528.546875 85.028473 40968.609375 85.064819 7622.123535 86.060051 122787.054688 86.096443 237061.90625 87.043938 21238.986328 87.099754 9708.282227 88.039169 3571.9375 88.075638 23047.097656 89.107224 4223.680664 90.001038 2405.289551 90.037262 2300.301025 90.977257 1970.800781 95.049263 2356.530273 95.085213 2479.711914 96.044243 27781.347656 96.080727 31155.896484 97.047485 2699.105713 97.064613 6710.084961 98.059959 614861.625 98.096321 130128.453125 98.986298 3423.820801 99.043884 11395.777344 99.055389 19262.095703 99.06321 37318.9375 99.091179 1928.391479 100.075577 274457.0625 101.059631 276748.9375 102.054901 2110.593262 103.122665 9794.96582 104.070381 19067.421875 110.071342 2295.319336 111.055244 2773.393555 112.021629 1766.456299 112.058243 3140.25 112.075699 41300.917969 112.086662 6463.872559 112.112076 14178.391602 113.05954 9823.396484 113.070786 27290.224609 113.078781 11153.208008 114.037117 9789.110352 114.054825 17366.527344 114.066124 8450.543945 114.091354 19431.292969 114.127632 70521.09375 115.054214 43619.210938 115.086327 10168.363281 116.046471 4246.40625 116.070549 68968.96875 116.089561 3090.718262 116.997032 10995.714844 117.07399 9671.973633 118.086235 37294.566406 119.05246 3499.938721 123.055351 2852.464355 124.075661 55258.75 125.059708 10932.155273 125.070786 8020.975586 126.10228 13904.355469 128.016312 2852.811768 128.081528 2501.052979 130.065125 12862.349609 131.068558 6907.87207 132.080765 19471.828125 132.101547 1945.162354 135.007553 14388.109375 140.016678 2949.030273 140.070312 9342.705078 140.090088 3303.231934 140.106796 2842.744629 141.065323 11753.887695 141.075165 3389.157715 142.065201 195812.359375 142.086182 505202.90625 142.122559 933616.3125 143.068634 18688.734375 143.081055 6078.568848 143.092896 1688.235718 143.125992 47917.804688 158.060104 12095.432617 158.080887 25370.955078 158.092468 13170.532227 158.117508 150496.0625 158.128235 7940.679199 158.153915 11938.651367 159.028152 8838.433594 159.063828 14403.601562 159.076706 7652.634277 159.09201 46002.445312 159.122742 22896.189453 159.149078 238553.53125 160.077454 52779.792969 160.096527 537623.625 160.108154 253568.53125 160.132965 239831.140625 160.153137 7857.004883 END IONS BEGIN IONS TITLE=CCMSLIB00016338499 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C3:0 (delta mass:56.0261) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCCCCN INCHI=InChI=1S/C8H18N2O/c1-2-8(11)10-7-5-3-4-6-9/h2-7,9H2,1H3,(H,10,11) INCHIAUX=GULFPQVLEMSVST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338499 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338499 SCANS=94 50.041901 1205.227295 53.845509 1348.730225 55.018391 1917.788086 55.054688 21167.853516 55.934822 58547.664062 55.937363 2629.385498 56.049896 13288.208984 56.942596 20109.498047 56.965195 74328.390625 57.033901 86388.78125 57.070312 23250.232422 58.065548 16623.433594 58.215111 1259.502563 60.04475 2825.687988 67.054573 22412.958984 68.049812 1879.746094 69.033661 5546.854492 69.070129 144390.484375 70.012619 2383.73877 70.065361 63001.84375 70.073524 6537.811035 70.958145 3231.957031 71.049301 12930.332031 71.068802 2605.435059 71.08564 2842.416016 71.952103 2369.855225 72.044632 5989.183105 72.080971 143075.3125 72.937256 74595.507812 73.028702 1368.134155 73.064957 2009.487183 73.084297 2764.644775 73.945129 3413.473633 74.060219 81533.59375 74.975311 1678.149292 75.063286 1732.354614 76.039444 14713.989258 78.997147 1647.973022 79.017853 14719.149414 79.054626 2596.05249 81.069946 16269.238281 82.017685 1543.34021 82.064957 6411.624512 83.049255 3053.499512 83.060379 2489.234863 83.085785 3154.174072 84.044441 33494.101562 84.049431 1770.039795 84.080811 177592.609375 84.959732 20597.958984 85.028618 1556.001587 85.047989 2065.375244 85.064842 79569.695312 85.084038 16469.164062 86.060066 251712.796875 86.09642 1804172.5 87.044144 6436.968262 87.05526 1911.807739 87.063263 3038.928955 87.080383 28736.863281 87.094131 2561.587646 87.099632 45486.164062 88.017784 3004.489258 88.022652 4130.162598 88.039177 1509.830322 88.075706 17985.646484 88.9683 10772.959961 89.107292 33650.195312 89.939812 2876.10083 89.962959 1564.135742 90.054787 2004.282227 90.110725 1596.821289 90.947624 67711.914062 90.97641 2270.816406 91.022949 3450.719238 91.05407 5505.101562 93.069695 2310.028076 94.064835 2528.848877 95.049042 8032.45752 95.060371 1531.651978 95.085396 18035.441406 96.014549 1543.968018 96.043983 2267.154541 96.080551 2843.441162 96.531258 2444.443848 97.007553 6159.826172 97.022903 17636.763672 97.028648 2479.794189 97.064751 63250.179688 97.101189 14760.120117 97.968704 7187.177246 98.060295 10080.831055 98.067886 8253.600586 98.096451 22133.810547 98.975281 8355.589844 99.043922 10488.052734 99.080421 8891.594727 99.099754 2754.763428 99.947708 1982.211792 100.039299 1900.69873 100.075554 41856.3125 100.111664 2427.436279 100.990997 3321.10791 101.025383 1768.828369 101.059555 7149.913574 102.054802 3163.266602 102.091278 54561.382812 102.969994 2912.491455 103.05423 6227.812988 103.094749 6213.712402 103.122902 75137.953125 103.538467 3135.0979 104.011826 2002.344482 104.030579 9563.058594 104.070679 13790.108398 104.106895 160897.84375 105.069878 2430.478271 105.934204 2601.357422 106.027924 7594.056641 106.942093 1773.159546 106.978851 2029.406616 106.991806 7461.266602 107.950089 10582.908203 108.958458 12448.134766 110.030701 7984.517578 111.020378 9904.489258 111.043938 1558.30249 111.079674 1473.231567 112.039032 1859.589355 112.075584 25308.277344 112.104179 2446.900879 112.11187 51163.367188 112.543976 6026.030762 113.035789 7853.783691 113.059807 2339.275146 113.070801 7957.638672 113.078377 2676.533203 113.095665 1886.685669 113.115273 3406.297363 113.963593 415267.625 114.037369 2376.530029 114.055168 13105.40332 114.091301 62403.351562 114.127808 22787.03125 114.971252 5339.987305 115.021202 2077.328125 115.046455 12468.969727 115.054199 9348.893555 115.075317 7124.220215 115.123299 3083.228271 115.979698 2864.536865 116.00209 2198.039551 116.030754 3073.636963 116.070518 22503.367188 116.985992 6056.581055 117.038231 14133.748047 117.05706 8624.478516 117.102127 1766.122925 117.958275 2018.101929 118.064995 55644.792969 118.086037 19324.058594 118.942261 2389.511475 119.001801 1368.309326 119.036339 12554.171875 120.025162 3049.4729 120.080429 2760.63501 123.026314 2589.57373 123.080376 5542.607422 124.075699 1985.749878 124.112144 1596.935059 124.543686 5646.432129 125.002541 18211.910156 125.960793 14732.022461 126.043823 31938.845703 126.545403 2674.300781 128.035858 2990.918945 128.106903 2618.466553 128.950592 61619.539062 128.986008 1904.692749 129.102188 11424.549805 130.04921 2499.266357 130.064972 44674.09375 130.086395 16425.123047 130.965683 2394.149414 131.001984 2365.572754 131.037781 1580.785278 131.049164 7144.937012 131.068298 6368.961426 131.117691 3405.192139 131.974136 180406.484375 132.031494 3350.927002 132.080673 167270.078125 133.084045 9112.054688 134.996201 3401.979736 135.945374 29574.324219 136.07547 1480.113647 136.526489 1738.538208 136.953415 2243.782227 137.011703 1842.626343 137.041611 2628.871582 138.043655 3127.202148 139.051437 94962.890625 139.553558 8980.237305 140.069748 2016.406738 140.106842 59924.53125 141.09111 3397.225342 141.110962 11066.100586 141.958878 23885.253906 142.065048 26732.855469 142.086746 13736.476562 142.122589 812165.9375 143.070816 1885.917114 143.107651 2197.042969 143.117645 4711.45752 143.126511 34657.511719 144.080719 3297.64209 146.046555 9145.881836 146.057083 1661.801636 146.961288 38948.082031 147.112625 5661.773438 148.056595 3298.613037 148.976791 7075.497559 149.012161 6806.596191 149.984741 7998.077637 150.007645 1809.916504 151.068863 1576.777344 153.955826 17202.833984 158.061035 2905.613525 158.081467 18124.242188 158.096085 3402.112061 158.117538 141163.28125 158.154083 14146.805664 158.996643 2909.300781 159.064911 12098.80957 159.09169 221797.828125 159.149109 674029.8125 159.565155 2075.106934 159.969101 28306.216797 160.04364 2156.434082 160.056198 1649.711792 160.062012 2190.913574 160.075775 48085.246094 160.096451 25306.931641 160.133148 45232.476562 160.153061 30239.046875 162.498306 1527.94812 163.027924 6206.410156 170.060883 2381.55542 177.007095 1846.988647 END IONS BEGIN IONS TITLE=CCMSLIB00016338500 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C3:0 (delta mass:56.0261) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCCCCN INCHI=InChI=1S/C8H18N2O/c1-2-8(11)10-7-5-3-4-6-9/h2-7,9H2,1H3,(H,10,11) INCHIAUX=GULFPQVLEMSVST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338500 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338500 SCANS=95 54.290558 3985.802979 55.018394 4583.628418 55.054695 170959.34375 57.033939 165842.0 58.065594 44273.46875 59.049545 33713.207031 60.044815 1485236.75 60.0812 488279.1875 61.028969 4127.299316 61.048141 21258.304688 69.070175 177403.765625 69.073822 9042.248047 70.065392 213649.0 71.049385 113470.109375 71.060402 7249.958008 71.068726 8256.682617 72.044678 74226.171875 72.081032 100744.078125 74.060295 138720.78125 80.966583 4258.919434 82.065376 35104.996094 82.069595 4921.603027 83.049255 506594.65625 84.04451 7126.547363 84.052429 6738.351074 84.080879 141540.546875 84.959602 10308.834961 85.084213 5590.391602 86.060127 620718.75 86.096497 4455800.0 87.063332 11293.383789 87.09417 8095.894531 87.099739 122955.726562 88.075706 363574.59375 89.10733 35357.890625 96.044472 5070.185547 96.080643 10893.921875 98.059967 24991.748047 98.096451 116922.40625 99.091934 5529.970215 99.099724 31575.246094 100.075668 1187194.0 100.112015 224343.53125 101.059708 840989.8125 101.078407 43606.042969 102.054932 5879.490234 103.122963 181445.015625 104.070541 20982.132812 104.180168 4488.580566 112.076164 35217.386719 112.086975 67132.179688 113.070953 87420.835938 113.08992 4997.3125 113.107376 25669.544922 114.054924 10294.626953 114.0914 21152.771484 115.08625 9994.298828 116.070572 111284.085938 117.074104 5208.740723 117.10228 10983.352539 117.138184 6609.069336 118.034912 20453.330078 118.086075 7604.616699 119.018616 19773.777344 124.075485 43299.3125 128.019226 25793.310547 128.10701 163603.296875 129.101822 24065.341797 129.110519 7187.821777 130.035416 8207.276367 130.086243 391946.65625 131.01918 7855.30127 131.08963 10728.618164 141.065567 11813.915039 141.102097 21768.814453 142.086304 1270202.25 142.122696 1823901.125 143.089935 56676.179688 143.116425 10926.686523 143.126709 82317.375 146.029358 17416.300781 158.080215 9054.779297 158.09227 134432.4375 158.117569 168186.90625 158.154037 41370.640625 159.027695 9056.480469 159.077103 41553.03125 159.112671 387535.65625 159.149231 1855587.75 160.044876 7428.357422 160.09819 50132.328125 160.133255 1687527.75 160.152924 69428.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016338501 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C3:0 (delta mass:56.0261) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCCCCN INCHI=InChI=1S/C8H18N2O/c1-2-8(11)10-7-5-3-4-6-9/h2-7,9H2,1H3,(H,10,11) INCHIAUX=GULFPQVLEMSVST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338501 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338501 SCANS=96 50.177971 4326.142578 55.018337 6459.95459 55.054726 30249.234375 56.04998 22349.404297 56.965302 21889.097656 57.033916 326509.0 57.070351 3916.14624 57.68536 4861.785645 58.065563 34802.097656 59.049595 11913.503906 60.044746 5741.976562 60.081181 9405.024414 60.179272 4614.336426 61.028858 30789.900391 61.952446 4096.603516 67.054482 7900.268066 68.982658 8442.129883 69.033974 6332.866211 69.070145 331265.78125 70.065376 522068.5 71.049347 58961.824219 71.060394 5350.144043 71.068771 24751.529297 72.044617 19359.457031 72.080994 517502.625 73.028618 18463.257812 73.064903 6589.423828 73.084297 8048.061035 74.060257 247054.828125 81.070251 4533.753418 82.065125 69803.585938 83.049141 11568.050781 84.044395 8844.004883 84.080788 109786.632812 85.076088 10544.754883 85.084251 8363.303711 86.060097 1161393.5 86.096451 8152589.5 86.992676 30323.583984 87.044037 53954.847656 87.05661 4253.914062 87.058289 3970.316895 87.063377 30658.927734 87.068069 11159.279297 87.094002 16605.316406 87.09967 229027.484375 88.039299 6023.371582 88.075775 26605.525391 95.060234 12303.583008 96.080872 61648.597656 97.065239 7992.312988 97.076019 11954.564453 98.060005 185084.53125 98.096924 16096.285156 98.975319 25855.603516 99.044037 58152.5625 99.099586 6202.834961 100.075623 477413.375 101.007118 5182.793945 101.060089 35536.191406 101.07959 6757.039551 102.054741 7871.361816 102.091286 6302.282227 103.122879 378555.53125 104.070778 43405.570312 104.12648 7226.878906 105.003311 12191.546875 112.075783 57439.542969 112.086845 917075.875 112.11219 38274.078125 113.008606 5623.601074 113.044846 8950.982422 113.070892 27549.589844 113.083641 9492.163086 113.090263 90632.242188 113.963287 9652.201172 114.091309 328455.375 114.127831 12542.436523 115.086662 60142.765625 116.070518 213919.734375 116.985802 8723.90918 117.054504 59743.480469 118.086113 23416.189453 119.018745 23150.117188 121.918953 5019.022949 124.075577 46137.855469 127.036453 7783.416992 128.01944 8000.602051 129.039719 21409.085938 129.101944 8243.225586 130.086288 30967.873047 131.018845 95936.257812 131.055222 123858.6875 132.019516 5819.074707 132.057068 11142.191406 132.101669 19999.964844 134.99614 5378.128418 140.069504 7925.72998 140.107452 8376.873047 141.065582 60177.703125 142.034988 26120.009766 142.086411 236929.203125 142.122635 4072606.5 143.070206 9561.643555 143.126114 207993.59375 147.050186 8908.891602 147.112808 5678.830566 149.029526 30253.980469 149.065918 97662.335938 150.067413 10722.458008 158.092422 2013832.875 158.15358 78589.6875 159.014496 8175.118164 159.027695 157131.59375 159.049942 119284.953125 159.063538 8961.543945 159.076126 21274.496094 159.096573 262126.53125 159.149139 3111017.5 160.031006 9571.513672 160.052063 5879.614746 160.096741 355211.25 160.107681 26278.494141 160.13298 69527.53125 160.153107 156285.734375 177.024597 33282.15625 177.060516 68098.0 177.44278 5408.546387 178.06282 6386.962402 END IONS BEGIN IONS TITLE=CCMSLIB00016338502 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C3:0 (delta mass:56.0261) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCCCCN INCHI=InChI=1S/C8H18N2O/c1-2-8(11)10-7-5-3-4-6-9/h2-7,9H2,1H3,(H,10,11) INCHIAUX=GULFPQVLEMSVST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338502 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338502 SCANS=97 50.358181 4167.596191 53.847931 3752.169434 55.054672 9023.078125 55.93486 70375.21875 56.049934 481722.875 56.942665 23181.826172 56.965202 109252.570312 56.967674 6160.250977 57.033916 316257.75 57.053352 39615.230469 57.070343 27748.222656 58.065605 25967.957031 58.995472 6317.630371 60.044827 4739.620605 61.011059 32260.458984 62.006184 37787.746094 65.03904 8312.801758 66.046761 60163.367188 67.042038 19421.732422 67.054558 32674.089844 69.034019 5213.984863 69.045006 28643.943359 69.070145 445622.375 69.549828 5586.757324 70.065445 37000.761719 70.958023 5907.916016 71.04937 37144.582031 71.929482 4938.239258 72.044586 10229.952148 72.068443 7670.648926 72.080963 71078.875 72.937347 93903.820312 73.010902 5265.067383 73.945137 4390.275391 74.060242 236340.359375 74.953148 8086.973633 79.018066 5143.835938 79.054108 5489.460938 79.174103 4818.873535 81.03363 10662.961914 81.070274 18850.439453 82.017654 7670.78125 83.049049 4913.680664 83.060387 6496.791016 83.085869 5723.152832 84.044495 53659.304688 84.080788 156771.703125 84.429779 4813.930664 84.959656 41372.9375 85.028633 8459.007812 85.03978 37631.039062 85.06485 108476.679688 85.084343 22878.914062 86.006325 5254.190918 86.060097 844407.75 86.096474 5648615.0 87.063248 7612.623535 87.068298 17231.302734 87.080421 174660.328125 87.09433 11095.461914 87.099663 155166.125 88.021614 100031.9375 88.932182 6164.095215 88.96801 10919.161133 89.93959 14853.285156 90.037163 166966.234375 90.054977 64285.664062 90.947701 66239.789062 91.022797 38061.476562 91.040123 5197.486328 94.041283 1883908.125 95.044449 271171.15625 95.048965 24282.296875 95.085396 20386.275391 96.046288 6374.90918 96.057022 83228.898438 97.02269 38757.082031 97.076004 22936.423828 97.968636 10903.137695 98.059952 6887.253418 98.083839 9897.152344 98.096336 34763.226562 98.533386 5818.993652 98.975311 20457.619141 99.080574 8320.470703 99.091705 28054.287109 99.09967 5601.515625 100.021606 75950.132812 100.027763 10200.883789 100.075722 54721.3125 100.991127 24986.433594 101.016678 4853.12207 102.017212 7040.85498 102.037186 24322.126953 102.054626 6321.768066 102.091316 75544.171875 103.094505 9006.893555 103.122925 211312.328125 104.030594 116266.492188 104.070427 21959.757812 104.106934 889843.0625 106.028023 21451.466797 106.992256 7356.552734 107.950447 10603.669922 109.065018 5176.460938 110.030167 7354.923828 110.096481 9299.87207 112.075455 23084.40625 112.112251 32781.121094 112.991234 5700.453613 113.035942 96203.640625 113.071159 8744.339844 113.963631 585708.5625 114.091492 40513.496094 114.127792 23879.599609 114.971649 8096.981445 115.054314 19772.076172 115.979622 5114.36084 116.07029 6161.416016 116.985519 9755.498047 117.038429 132524.25 117.047256 10676.072266 117.056953 22316.765625 117.540047 6017.071777 118.065125 148711.796875 118.94313 5245.44043 119.001518 18739.908203 119.036011 11753.533203 120.036148 5273.448242 120.044403 40027.898438 125.005211 44692.886719 125.960648 7119.930176 126.013466 36341.695312 126.043716 502740.375 126.545319 40492.164062 128.009048 5018.001465 128.9505 94135.320312 129.048172 61203.273438 129.101486 6278.584473 130.055923 16219.951172 130.064819 122120.1875 131.001785 6604.400879 131.06369 1265739.125 131.974243 186298.703125 132.044403 6147.31543 132.066895 128933.242188 132.08078 457805.09375 133.05954 143382.15625 133.083954 34302.210938 134.06218 5024.492188 135.049591 8177.552734 135.945526 42313.339844 136.059494 5712.277832 137.011902 5515.678711 139.051514 1223288.25 139.099197 41899.015625 139.553345 90066.351562 140.106628 22491.148438 141.065735 27455.587891 141.958374 46157.359375 142.064697 70631.335938 142.122635 2557366.75 143.12616 126397.460938 145.017975 7943.518066 146.961288 32957.40625 147.05867 9686.307617 148.056549 83098.554688 148.558212 7066.452148 149.98494 5992.915527 153.955948 22360.964844 155.075592 5416.620117 158.081985 10708.4375 158.117661 57385.171875 158.153534 5423.393066 158.99649 8527.707031 159.091705 587878.6875 159.1492 1937229.25 159.969238 26539.474609 160.054077 209881.578125 160.075363 132723.140625 160.095444 55302.609375 160.133301 165602.34375 160.152847 92669.609375 163.027924 42188.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016338503 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C3:0 (delta mass:56.0261) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCCCCN INCHI=InChI=1S/C8H18N2O/c1-2-8(11)10-7-5-3-4-6-9/h2-7,9H2,1H3,(H,10,11) INCHIAUX=GULFPQVLEMSVST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338503 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338503 SCANS=98 55.054695 41603.199219 55.934776 22928.320312 56.049923 4978.607422 56.200001 1560.597778 56.493336 1530.34314 56.942631 14801.306641 56.965263 26173.931641 57.033878 78524.046875 57.070366 2672.643311 58.065517 61503.464844 59.049591 8542.220703 59.068874 2948.438965 59.078522 1822.596069 59.496056 1876.079712 60.081161 115646.351562 60.084064 4190.252441 67.054535 11271.780273 68.98233 8444.553711 69.033775 3611.599609 69.070114 76887.171875 70.065323 45784.6875 71.049416 9514.914062 72.04464 5143.368652 72.080971 57813.605469 72.937302 56127.578125 73.06485 3716.981445 74.060196 52642.605469 74.064232 3416.314941 78.997032 26273.494141 79.054352 3948.055664 81.069946 10969.598633 82.065125 3722.221191 83.04924 36296.640625 84.044373 3877.054932 84.080833 28354.722656 84.959648 35454.707031 85.028397 4896.390625 85.064804 8302.862305 85.423759 1825.97229 85.804802 1708.194824 86.060051 261670.703125 86.096428 1783137.5 86.992722 14458.099609 87.044022 11083.286133 87.063347 3938.405762 87.09967 54657.722656 88.075714 9514.954102 90.054344 3573.57251 90.091469 2879.916748 90.947617 33796.511719 91.02346 2082.083496 94.065277 2533.444092 95.048882 4610.189941 95.085251 4373.200684 96.042 11320.416016 96.080551 11370.868164 97.007507 88312.28125 97.028008 2628.593506 97.064667 8262.164062 97.968559 4116.893066 98.059982 65611.054688 98.096107 3537.385986 98.975372 2650.063965 99.043961 11076.333008 99.055328 4609.260254 100.024033 10955.691406 100.069344 3434.931396 100.075607 63244.609375 100.111671 4419.817871 101.059647 229266.984375 102.054794 11600.361328 102.09124 13318.799805 102.970306 3011.23291 103.023796 9396.682617 103.122871 75938.953125 104.070396 12726.568359 104.126228 3041.969238 104.584053 2097.536621 105.003296 20122.193359 106.991837 81790.5625 107.950485 3350.738281 107.995522 9603.69043 111.704689 2214.915039 112.075592 18701.691406 112.086693 27939.695312 112.112061 32555.792969 112.54364 9686.537109 112.966324 3253.470703 113.023445 3219.32666 113.035339 3847.809326 113.059471 2681.549805 113.070946 16009.680664 113.07737 1940.140747 113.108192 2306.952148 113.115295 3657.304199 113.365166 2074.62085 113.963585 338483.65625 114.054619 9466.106445 114.091423 20669.716797 114.127579 33217.972656 116.070343 13238.384766 116.986656 2748.44751 118.034744 8665.646484 118.064644 5213.995605 118.085876 13822.416016 119.018524 8301.06543 121.034393 2664.187744 122.018997 4721.144043 123.013435 3664.307129 123.11657 9663.84668 124.075584 9721.646484 125.002411 167720.578125 125.96067 2306.055664 126.005981 18716.974609 127.006905 3315.686035 127.03656 23517.173828 127.049843 4724.888184 128.01915 38481.566406 128.106918 2689.70874 128.95079 22987.65625 129.039093 3364.612549 130.007507 2296.592285 130.018524 2213.183594 130.966309 2333.945557 130.98114 3206.429199 131.018707 63342.660156 131.055084 29592.197266 131.117859 3225.998779 131.974106 134507.640625 132.019516 3092.990479 132.102219 2241.948486 133.016876 3293.825684 135.032257 2294.880371 135.945587 10094.513672 136.483231 2662.653809 136.517792 2668.006592 137.518997 2127.492676 140.070343 5111.904785 140.106552 10335.935547 141.054764 3424.046875 141.065094 3498.095947 141.958939 23206.947266 142.03476 5090.490234 142.065231 9849.148438 142.086243 93831.414062 142.122589 875925.1875 143.126053 40266.507812 144.972321 2130.495605 145.021988 33748.679688 145.522186 11017.040039 146.019867 3264.977051 146.030029 12215.344727 146.961395 18174.640625 147.049637 4601.208496 148.975998 3058.621338 149.011749 2943.865479 149.029037 12822.519531 149.066025 26200.251953 153.955231 3676.662354 154.010361 2446.324951 154.989258 3817.499512 158.080841 8798.748047 158.092422 66403.53125 158.117722 36486.59375 158.1539 180339.671875 159.014511 6031.533203 159.027634 77420.125 159.049866 28694.648438 159.062836 18901.367188 159.093872 11018.583984 159.148911 719600.6875 159.968674 18271.669922 160.076096 7477.262207 160.096405 65892.453125 160.108185 32050.720703 160.133102 503592.8125 160.153 30959.96875 176.627838 2016.204346 177.023941 3649.882568 177.060577 14258.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016338504 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C4:0 (delta mass:70.0419) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCCN INCHI=InChI=1S/C8H18N2O/c1-2-5-8(11)10-7-4-3-6-9/h2-7,9H2,1H3,(H,10,11) INCHIAUX=HQTYZWYSIZOPGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338504 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338504 SCANS=99 53.731087 525.042847 55.018337 1040.665405 55.054741 820.921875 55.935043 13181.113281 56.049881 785.346985 56.942825 4545.402344 56.965252 1058.996582 57.034054 10351.876953 57.070419 18288.164062 58.065723 13261.003906 60.044861 793.663574 60.081287 1571.368896 61.029037 1073.655151 67.042137 608.564209 69.070282 3578.618408 70.029182 716.058289 70.065598 31618.189453 70.958275 974.324341 71.049637 2718.080078 71.068672 954.89679 72.044762 5777.251953 72.081245 19457.587891 72.937462 43981.5625 72.939224 611.017212 74.060143 2421.538574 74.953186 628.714966 83.049179 1236.460815 84.044395 688.742065 84.080948 10196.698242 84.959846 3123.499268 85.028595 3113.241211 85.065056 24316.017578 86.060097 3180.270752 86.068428 1126.697754 86.096451 9539.418945 87.099686 786.085571 88.152336 620.345032 88.932312 1486.918945 88.968468 4676.571777 89.107582 1484.074829 89.939934 2871.971191 90.947884 26022.691406 95.04953 1344.943604 95.085579 1050.56897 96.04435 796.485229 97.028648 751.242676 97.064919 1241.283936 98.096237 831.693787 99.043968 2495.498047 99.948128 2476.658447 100.039658 3022.970459 100.075752 79143.125 101.060104 11032.204102 102.055168 1441.593018 105.536163 718.69397 105.935272 669.293579 106.943001 1368.711182 106.979202 1117.407593 107.950813 3501.573242 108.958542 6900.875977 110.071594 916.098511 112.03968 618.835571 112.967133 4983.232422 113.060112 1475.772461 113.071007 22704.166016 113.107445 1034.303711 113.964134 73353.132812 114.055359 9305.132812 114.074989 750.090149 114.091774 23190.158203 114.128166 989.245605 115.054321 3165.329102 115.086517 1466.263672 116.070625 1269.412109 117.054794 1328.33313 117.95974 1359.621216 118.032074 942.118591 118.065529 827.498962 118.08683 4159.962402 120.081184 4640.410156 124.258606 688.004944 124.953888 1462.304199 125.961571 8915.200195 126.127975 926.872742 128.019928 752.998535 128.071472 720.042725 128.951019 17535.636719 129.102524 1115.796021 129.536438 830.967346 130.065964 829.724854 130.087067 2494.906738 130.967026 5097.658691 131.97493 36358.742188 132.081345 12847.827148 132.102264 1528.019287 135.945877 11753.830078 138.542099 6187.788574 141.958984 7592.03125 142.123535 705866.5 143.120331 3544.942139 143.126755 65810.765625 143.154449 825.956482 144.325623 738.931091 146.962158 12736.033203 147.033142 819.081726 147.113495 2449.80835 147.54689 3582.288086 148.032562 644.107666 148.977417 5941.402344 153.956573 5781.146973 159.027786 1384.369507 159.065765 7750.036621 159.075592 5157.414551 159.149612 20365.361328 159.969696 7360.800781 160.06189 2713.221924 160.076294 127001.953125 160.133102 9245.816406 160.153168 1342.567505 160.181046 2301.153809 161.071213 851.204834 161.078964 2536.15918 END IONS BEGIN IONS TITLE=CCMSLIB00016338505 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C3:0 (delta mass:56.0262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCCCCN INCHI=InChI=1S/C8H18N2O/c1-2-8(11)10-7-5-3-4-6-9/h2-7,9H2,1H3,(H,10,11) INCHIAUX=GULFPQVLEMSVST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338505 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338505 SCANS=100 51.052528 2798.095947 54.205509 2155.660156 55.935219 128817.5625 55.946171 2327.618164 56.050289 24361.291016 56.94305 13307.261719 57.034267 38330.761719 58.065884 5019.524902 60.045231 7870.516602 60.211998 2322.547363 62.009109 2671.473145 65.703438 2175.063477 67.054985 7868.782715 68.629593 4368.641602 69.070602 30717.695312 70.065811 7217.013184 70.958641 5748.376465 71.049774 7929.827637 71.930099 7957.652832 72.045067 21026.570312 72.081497 10699.089844 72.937805 67108.640625 73.076706 3557.362793 74.024467 3325.736084 74.060692 30702.839844 74.310074 2327.446533 75.026642 3279.716064 76.93367 4846.249512 78.998039 4801.567871 81.070137 3059.52124 84.044693 2525.020264 85.028969 10084.767578 85.076698 5272.694336 86.013626 4085.744629 86.055367 4744.013672 86.060623 97846.75 86.097015 636172.125 88.039841 10034.099609 88.968895 14889.886719 89.940414 9727.327148 90.948288 37390.066406 90.977577 2516.122559 93.037178 8614.441406 95.049522 4283.140625 95.086151 18516.648438 97.007874 11728.168945 97.065132 3711.405518 99.044243 3748.576416 102.055412 48498.976562 103.123367 23481.982422 104.070984 3354.097656 105.935295 6044.796875 106.979446 4170.118652 106.992523 4312.348145 107.950836 13593.630859 108.958633 12669.169922 112.967155 7211.07373 113.023537 13252.878906 113.05999 10146.691406 113.071411 9203.185547 113.963982 51917.171875 114.055244 19534.322266 114.0914 2472.825928 116.071144 4485.378906 117.018593 6175.900879 117.069801 2572.211914 117.945442 2718.283447 117.959656 9131.524414 117.990997 3426.937012 118.065529 16720.669922 118.943161 3130.654785 123.044899 3009.609863 123.945557 6196.733887 124.953239 2240.366943 125.00267 26880.894531 125.961136 27361.525391 126.006073 7281.48584 128.950836 56531.085938 129.065918 165758.1875 130.049942 24194.412109 130.967026 3796.031006 130.977478 3245.202881 131.049789 3408.547119 131.081055 18979.207031 131.974258 29488.751953 132.065643 39882.832031 132.08075 4409.728027 135.569412 2916.77832 135.945465 32226.435547 135.955109 3255.153564 135.970078 5440.580566 141.018158 74861.828125 141.95816 5313.20166 142.122665 289090.59375 146.961243 70506.679688 148.97731 5907.353027 153.955933 35198.101562 158.53804 3252.030029 158.988403 3426.619873 159.028366 7115.956055 159.076263 129109.015625 159.097946 12800.151367 159.113602 7763.584473 159.149139 336005.15625 159.969238 8691.970703 160.060577 10759.230469 160.074646 5337.256348 165.573853 2612.431885 END IONS BEGIN IONS TITLE=CCMSLIB00016338506 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C3:0 (delta mass:56.0262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCCCCN INCHI=InChI=1S/C8H18N2O/c1-2-8(11)10-7-5-3-4-6-9/h2-7,9H2,1H3,(H,10,11) INCHIAUX=GULFPQVLEMSVST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338506 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338506 SCANS=101 51.527298 7995.927246 55.054684 369809.5625 55.630531 8846.271484 56.049999 43584.347656 57.033901 889849.375 57.68771 10240.791992 58.037289 15810.092773 58.065529 87098.710938 59.049698 51241.25 60.081169 943647.1875 64.076653 9313.588867 65.115379 8375.522461 68.982452 67277.023438 69.070175 733893.6875 70.065437 123908.6875 70.073547 16377.888672 72.044594 11792.198242 72.081093 113568.515625 73.064995 97866.796875 74.060242 561702.625 78.306343 8780.986328 81.768745 11914.6875 83.049133 164327.8125 84.044479 20510.878906 84.080833 141650.984375 86.009041 10613.636719 86.060097 2735110.25 86.096451 19459448.0 86.992744 122842.203125 87.063354 69044.195312 87.094009 44650.929688 87.099701 593645.6875 87.993767 14036.783203 93.971397 10285.652344 98.060371 10809.628906 98.096535 11838.224609 98.975098 48521.757812 100.075661 389220.15625 100.111824 10288.553711 101.007805 87826.328125 101.059654 1523409.125 102.055054 39120.238281 102.091011 19093.654297 103.122887 924250.9375 104.070793 23299.662109 104.126396 18527.074219 105.003105 154160.265625 111.028915 11169.338867 112.075172 18172.082031 112.086769 52285.726562 112.112076 21609.160156 113.044724 50236.578125 113.071022 19977.652344 113.963463 18806.667969 114.091484 66227.257812 116.070801 46937.804688 116.985901 25490.6875 117.039467 22309.587891 119.018845 322849.875 120.020035 17033.289062 121.016693 12329.430664 124.024292 14294.642578 128.019241 51761.140625 129.039658 152444.484375 129.101654 13145.868164 130.086411 20728.699219 131.018982 56628.445312 131.055237 859699.5625 132.056488 109438.273438 135.049927 14284.185547 137.029419 53772.398438 141.039856 19498.933594 142.034729 123719.9375 142.12262 8783659.0 143.12616 431583.59375 145.021576 12233.104492 145.034088 12522.706055 147.049927 46548.882812 149.065826 674096.0625 150.067093 52540.660156 158.080933 19356.398438 158.092545 119644.492188 158.117737 76876.710938 158.154007 154325.296875 159.028198 495408.125 159.050049 945382.5625 159.149155 7449780.0 160.030838 19259.748047 160.052917 133598.515625 160.096939 67178.546875 160.133163 3003520.5 160.15271 289814.21875 177.060699 512172.0625 178.061844 57253.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016338507 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C3:0 (delta mass:56.0262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCCCCN INCHI=InChI=1S/C8H18N2O/c1-2-8(11)10-7-5-3-4-6-9/h2-7,9H2,1H3,(H,10,11) INCHIAUX=GULFPQVLEMSVST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338507 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338507 SCANS=102 50.861362 1709.424683 52.434822 1412.308228 55.018314 3920.967285 55.054672 13501.582031 55.93203 2152.545166 55.934849 83486.046875 56.049923 18857.464844 56.942696 27609.548828 56.96521 91669.367188 57.033924 122860.921875 57.070381 11475.767578 58.065529 8929.111328 58.504982 4168.432129 60.044823 2524.126709 61.011089 10744.163086 61.0289 1996.145874 62.006252 36259.136719 65.566376 1750.9021 67.054474 17038.070312 67.510155 13017.5 69.045013 20657.138672 69.07016 146800.984375 70.012642 14291.680664 70.065506 16646.021484 70.073441 2983.91333 70.957924 2211.518799 71.049408 12140.170898 71.085861 17929.496094 71.929459 2939.019287 72.044952 3216.716553 72.081017 37772.320312 72.937325 105740.445312 73.945206 3884.09082 74.060204 55601.167969 74.063957 2684.38501 74.096878 1990.409058 74.953033 3678.425049 74.975601 2345.647949 76.515289 8697.507812 79.017967 129073.945312 79.05423 2808.548584 79.519691 4714.291016 81.033447 2715.181641 81.070053 13503.260742 82.065025 2372.579102 83.049232 3513.132568 83.060493 3690.618896 83.085724 2445.825928 84.04454 3745.958496 84.080803 49234.984375 84.959763 19726.664062 85.028328 2202.134277 85.039658 28377.544922 85.064964 10684.586914 85.084068 4218.993652 86.060081 300004.65625 86.096451 2070998.125 87.044083 4350.751953 87.063278 7258.349609 87.09967 54814.449219 87.52224 2134.608398 88.022949 54905.019531 88.95237 2221.770996 88.968498 19232.287109 89.107407 11159.537109 89.939842 4515.143066 90.014862 2777.794434 90.037155 104549.5 90.947586 83531.375 91.023087 2508.959229 91.054047 19439.533203 94.041298 46902.777344 95.043991 3254.010498 95.049049 12446.448242 95.085686 9181.878906 96.041962 2845.36792 96.236229 2223.062988 97.007599 9397.615234 97.02272 8056.441406 97.028358 2677.036133 97.064598 7380.141602 97.101089 4316.821289 97.968498 9305.15918 97.991226 26643.546875 98.060013 11103.370117 98.096466 12192.84668 98.975243 11620.759766 99.043999 2145.791016 99.091499 1935.525146 99.947845 2248.562744 100.021255 17059.777344 100.07547 34016.230469 100.111832 27734.355469 101.016708 4573.84375 101.059532 2811.504639 102.014946 9985.796875 102.055008 4676.853516 102.09124 9793.568359 103.054161 11720.012695 103.122917 95540.710938 104.030655 3161.247559 104.07058 11955.279297 104.107147 8686.75293 104.125107 2021.552246 105.525276 2967.752686 106.979279 2116.300781 106.99189 9223.370117 107.049156 10031.145508 107.950455 17714.953125 108.958061 18606.482422 109.049553 8976.353516 110.012344 11001.242188 111.020164 38210.085938 111.038078 2699.219238 111.521935 2178.735352 112.075584 30816.982422 112.11203 20368.150391 113.035477 4081.53125 113.059662 2688.643066 113.071358 2027.682495 113.078789 2547.139893 113.963638 580762.625 114.091339 23907.5625 114.127754 37676.417969 114.530838 15435.283203 114.971588 7647.87793 115.006874 2537.119873 115.020058 7815.18457 115.538574 13281.431641 115.979179 3410.224365 116.001869 10208.255859 116.070259 4473.728516 116.985718 4421.740234 117.038383 2929.834473 117.101471 2489.734863 118.064568 14146.522461 118.086601 3166.930176 118.94278 3620.13623 120.025414 15149.816406 120.044113 17747.255859 121.520775 3140.980713 123.116829 18712.121094 124.543732 18630.226562 125.002388 17174.056641 125.960693 22505.480469 126.043678 8512.935547 126.053429 2312.263184 127.054085 2195.125977 128.950623 85754.710938 128.985779 3774.664795 129.047913 55068.617188 130.051376 2311.909424 130.064896 2827.26709 130.086548 4282.27832 130.112885 2377.545166 130.121887 2446.472412 130.543564 2031.662231 131.001572 4280.712891 131.049072 20212.244141 131.063309 38708.367188 131.974197 232832.84375 132.027786 3045.872314 132.066727 2731.541016 132.080658 12790.955078 132.102722 2573.146484 135.94548 44489.304688 136.051254 3126.363037 136.075378 18933.96875 136.953094 2613.203369 137.018814 2812.695068 138.052475 3194.124023 139.051056 15710.180664 139.54866 2438.334473 140.070389 3346.678955 140.106216 2997.83667 141.090912 9228.022461 141.958542 34208.320312 142.122635 1001905.9375 143.001434 9581.848633 143.116257 2358.016846 143.12619 48915.464844 146.961243 59403.515625 146.996735 2329.353027 147.535797 8513.354492 148.020782 2439.22168 148.97702 4305.17041 149.011353 2604.935791 149.984543 7989.703125 150.049957 2705.11377 153.955856 25855.121094 158.012604 2533.271729 158.081238 14865.132812 158.117462 25518.648438 158.154068 9770.0 158.996445 4212.37793 159.044495 13371.671875 159.064896 3256.803467 159.0923 6691.655273 159.14917 843086.5625 159.969131 29912.949219 160.053864 182301.203125 160.074219 29629.271484 160.097198 7302.61377 160.133759 15658.804688 160.15271 44384.523438 161.012024 26604.945312 164.022522 3505.562012 169.016907 3263.451416 171.034439 2682.557861 173.984665 2792.326416 176.980133 2404.645752 177.005402 2060.609131 END IONS BEGIN IONS TITLE=CCMSLIB00016338508 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C3:0 (delta mass:56.0262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCCCCN INCHI=InChI=1S/C8H18N2O/c1-2-8(11)10-7-5-3-4-6-9/h2-7,9H2,1H3,(H,10,11) INCHIAUX=GULFPQVLEMSVST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338508 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338508 SCANS=103 53.798019 2788.222412 54.986027 3596.953125 55.054703 187910.734375 55.057426 6080.742676 56.04998 7513.833496 56.96524 170552.234375 57.033916 146929.390625 58.065464 27039.572266 58.736443 3431.345703 58.998211 6574.323242 59.049572 33165.800781 60.044712 35619.0625 60.0812 565069.0625 68.348526 3700.464355 69.034035 6155.204102 69.070168 184298.484375 70.065407 87401.382812 70.068962 6539.494629 72.0448 7159.463867 72.081001 131092.03125 73.028755 14563.881836 73.065109 6486.075195 73.084518 3749.671875 73.65361 3687.901611 74.060257 141728.03125 77.008614 4244.29541 81.033859 6923.091309 82.997971 8234.775391 83.049232 136255.078125 84.044487 4413.621582 84.080833 162948.21875 84.959778 153060.96875 85.084328 4412.526367 85.963295 15030.874023 86.060112 571153.625 86.096481 4366022.0 86.956352 3869.063477 86.992668 22936.457031 87.044029 42655.496094 87.063271 5514.82373 87.094162 8203.822266 87.099701 139209.5625 88.075569 15410.009766 88.515274 4603.324707 89.107269 22993.03125 95.049232 4774.150879 96.080742 60766.066406 97.08445 4719.550293 97.520691 12461.447266 98.060036 16112.020508 98.096489 32972.070312 98.975319 1873033.5 99.100037 3655.739014 99.978592 91937.445312 100.024292 23086.267578 100.075645 106944.484375 100.082001 5520.356445 100.971336 16995.824219 100.979553 5640.768066 101.008293 213725.671875 101.059692 1066960.625 102.009171 16746.181641 102.054848 17262.019531 102.31852 3721.561768 102.970367 26604.162109 103.005783 21529.466797 103.023506 5593.674316 103.12291 199843.859375 103.538666 29191.833984 104.070679 15938.262695 104.52845 4391.840332 105.003448 38389.386719 106.003242 4793.641602 109.520897 3917.366455 110.00782 5221.270996 111.536041 5321.597168 112.058815 3694.871826 112.075714 18233.632812 112.086937 8858.021484 112.543961 93789.976562 112.991119 6752.665039 113.008255 5515.758301 113.034698 7984.366211 113.071167 6111.937012 113.96315 4190.025391 114.037148 6034.605957 114.055191 4627.223633 114.091301 53725.613281 115.086639 4549.886719 116.070587 67030.195312 116.985878 1497213.375 117.039421 18852.408203 117.989243 73044.273438 118.001968 7615.791016 118.034325 31204.041016 118.086273 13809.135742 119.018898 848687.1875 120.019684 67616.296875 120.980637 3996.879639 121.016396 76813.15625 121.43589 4231.656738 121.548904 4308.712402 122.019371 4414.869141 122.537354 4577.771484 124.024178 45606.207031 124.075676 20321.335938 126.055244 5349.64209 128.018906 58334.546875 128.986176 6714.347656 129.039673 14664.123047 129.102356 19768.074219 130.018295 4349.268066 130.03537 26475.400391 130.086258 46317.652344 131.001831 14199.863281 131.019394 28011.103516 131.035843 16934.207031 131.055313 85501.992188 132.020599 5072.069824 132.032669 28024.640625 132.057251 4487.467773 133.035034 5418.403809 134.996429 728221.5 135.049515 4166.257812 136.000031 45502.15625 136.045166 6721.734375 137.000641 8222.142578 137.011765 8939.104492 137.029526 157002.1875 138.030334 15954.226562 139.02713 14987.646484 139.53093 8375.880859 140.001785 15989.620117 140.070923 4911.026367 141.039658 25213.857422 141.10231 6518.095215 142.017365 16819.408203 142.034927 367658.375 142.086456 144078.921875 142.122681 2065232.25 143.126251 126641.5 144.031891 46259.203125 145.021896 4041.504395 145.034637 15233.444336 146.002487 29576.833984 146.029694 22562.535156 146.996475 7984.188965 147.112747 6819.228027 148.045563 4148.510254 149.012054 5084.513672 149.030472 4222.354004 149.046997 4544.742676 149.065979 54166.445312 150.007401 27718.542969 150.043243 4123.846191 150.068344 4059.110596 153.007004 52205.457031 154.009888 3559.967041 155.021469 7427.104004 158.012192 7398.325684 158.030396 5970.808594 158.081161 13021.631836 158.092651 39414.617188 158.117661 46393.324219 158.153824 34721.671875 159.030075 85462.546875 159.050323 672378.6875 159.062485 43852.976562 159.076859 15537.488281 159.112778 113884.296875 159.149216 1568879.375 160.01683 5665.393066 160.028259 35701.015625 160.046036 147786.78125 160.097824 71712.375 160.133255 2296783.0 160.151932 69250.671875 161.013123 3356.498535 161.028717 5053.831543 162.043411 5015.685059 168.018021 8500.116211 175.043991 4618.581055 177.007523 9528.986328 177.045731 8855.52832 177.060715 268932.5 178.03862 25118.111328 178.062637 35577.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016338509 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C3:0 (delta mass:56.0262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCCCCN INCHI=InChI=1S/C8H18N2O/c1-2-8(11)10-7-5-3-4-6-9/h2-7,9H2,1H3,(H,10,11) INCHIAUX=GULFPQVLEMSVST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338509 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338509 SCANS=104 55.054768 8999.117188 55.934998 2238.185059 56.050007 9101.305664 56.942753 8718.969727 57.033951 68810.070312 57.045292 7570.419434 58.065613 15672.228516 60.044868 2874.640625 60.0812 23747.642578 67.054596 2063.542969 68.049866 3615.523926 69.033722 16412.890625 69.070213 66194.328125 70.029205 2097.143555 70.06543 173673.21875 71.049614 4531.743652 71.060318 1901.493042 71.068878 3092.311523 71.92498 1587.272461 72.045013 1871.567993 72.081017 41761.386719 72.937279 22050.863281 73.065094 3214.938721 74.024017 7682.082031 74.060295 46474.078125 74.071434 3338.404053 75.055214 2447.791504 75.216721 1811.501831 76.318794 1831.14856 83.04921 3294.337646 84.044754 6803.211914 84.080917 131873.046875 84.959564 3119.61084 85.028534 1986.253784 85.064232 1812.698364 85.084244 7439.983398 86.060143 295605.25 86.096512 1722786.875 87.044205 13444.991211 87.063477 3457.072266 87.093895 2724.138184 87.099716 38498.484375 88.039459 4355.082031 88.075722 3699.532715 90.091316 3362.325195 90.94783 12586.639648 95.049156 2303.098877 96.044434 28025.976562 96.080658 37930.445312 97.076126 2320.383545 98.060066 589196.1875 98.096436 6970.34375 98.975479 2259.380859 99.044388 3936.608154 99.055336 39281.726562 99.062714 4203.04541 100.075729 44050.824219 101.059807 53665.277344 102.054832 15152.638672 103.122993 78251.492188 104.070656 22149.089844 105.020584 2511.119629 107.950821 1941.018311 108.958748 3186.93042 112.07579 33172.886719 112.087158 19002.324219 112.112099 10853.00293 112.557343 2131.16748 113.059021 7107.951172 113.071022 74728.226562 113.078232 3894.799072 113.089943 2096.854492 113.107529 3299.277588 113.963715 132985.03125 114.055031 91310.109375 114.065857 8293.664062 114.073456 3688.208496 114.091339 27291.894531 114.1278 91746.851562 115.08651 15287.24707 116.070801 31752.447266 117.073868 4571.54541 117.990448 1905.163696 118.086151 4081.231445 124.075745 94615.4375 125.002884 2335.087646 125.961243 2357.815674 127.562454 3023.334229 128.071335 2387.45752 128.082642 2230.350586 128.107315 2795.809326 128.950623 13158.641602 129.102127 38553.765625 130.086304 52595.257812 130.105911 2305.730957 131.089951 2402.550293 131.974335 60428.210938 132.080719 2261.286621 135.945618 2391.183838 140.070526 7926.729492 141.065216 3756.481689 141.074738 2758.562256 141.102402 7607.17041 141.959305 4800.285645 142.050034 7741.666992 142.063904 3621.807129 142.086365 793859.375 142.122711 795110.125 143.116852 4263.069824 143.126419 20803.974609 146.961655 3215.494385 147.112717 21434.59375 148.116562 2576.864502 149.984894 2086.319092 158.080933 5182.177246 158.092361 47947.839844 158.11795 11995.242188 158.15419 3100.152344 159.014725 2774.349609 159.02771 14718.242188 159.076782 36168.195312 159.096237 5599.842285 159.11322 17401.070312 159.149323 670261.9375 159.969284 7558.734863 160.060516 12570.164062 160.075623 9781.891602 160.096924 251911.0 160.108597 41749.117188 160.133148 128874.15625 160.144226 13445.665039 160.155609 17077.521484 173.602036 1870.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016338510 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C3:0 (delta mass:56.0262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCCCCN INCHI=InChI=1S/C8H18N2O/c1-2-8(11)10-7-5-3-4-6-9/h2-7,9H2,1H3,(H,10,11) INCHIAUX=GULFPQVLEMSVST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338510 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338510 SCANS=105 50.076374 82530.835938 51.880604 77991.828125 52.020329 84401.578125 53.552639 87695.195312 53.847706 125771.929688 55.054668 888872.8125 57.033901 9515931.0 57.632225 76665.484375 57.687622 111100.765625 60.081173 3428280.5 61.804253 83819.484375 69.070183 7525031.5 70.065521 191679.625 72.075371 102615.34375 74.060242 6010585.5 79.173447 107247.070312 83.049271 544963.25 84.080795 212127.28125 86.060112 31975938.0 86.096458 218507216.0 87.063309 634168.0 87.093994 499932.78125 87.099693 6349535.5 100.11203 167784.734375 101.059692 4691004.5 103.122925 10274817.0 104.070351 424150.15625 104.126678 218283.453125 112.086876 236081.3125 113.023331 575292.5 114.672539 115476.734375 128.107178 168825.65625 142.122665 111288616.0 143.12616 5040642.5 152.800232 114406.421875 158.092407 853309.4375 159.149185 100454664.0 160.13324 13685190.0 160.15274 4763401.5 163.465942 97474.25 END IONS BEGIN IONS TITLE=CCMSLIB00016338511 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C3:0 (delta mass:56.0263) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCCCCN INCHI=InChI=1S/C8H18N2O/c1-2-8(11)10-7-5-3-4-6-9/h2-7,9H2,1H3,(H,10,11) INCHIAUX=GULFPQVLEMSVST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338511 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338511 SCANS=106 55.054729 1734.502808 55.934792 9798.138672 56.05027 1461.687866 56.942734 5016.566895 57.033966 27954.960938 58.029213 2323.778809 58.065525 1442.35376 58.953842 23537.007812 59.049713 2221.046143 59.808819 975.4021 59.954773 1333.880493 60.044811 1228.280762 60.081238 5334.625977 60.884865 983.494263 64.016212 17152.757812 69.03373 1148.480957 69.070221 19326.496094 70.065536 5346.506348 72.080994 8935.495117 72.937378 17767.091797 74.060303 13578.171875 76.039604 1086.664307 76.9282 8941.927734 76.964127 1488.839233 78.997612 1078.585571 80.545006 970.536621 83.049339 1303.870239 84.04451 1758.10791 84.080925 14395.47168 84.959938 1441.959473 85.982292 978.391602 86.060165 74044.203125 86.096527 540214.25 87.063232 1417.247192 87.094696 1531.208618 87.099762 14441.179688 90.947807 15245.753906 90.976624 10837.113281 94.974548 2579.799316 96.044205 1443.139282 97.00782 5115.46582 97.064659 1127.032715 98.096497 1156.765259 99.97979 18293.564453 100.024361 2466.986816 100.075569 13146.9375 100.111847 1963.279297 100.980972 2453.857178 101.05983 23779.673828 102.090897 1102.797363 103.123085 23814.865234 104.070755 2686.335693 105.003212 1749.875366 106.993233 7202.524902 107.993309 1141.610718 108.958153 1858.148193 112.075638 2028.24707 113.963753 105321.585938 114.055199 1900.523438 114.091187 2144.125977 114.971291 1533.575806 115.999184 2388.968506 116.070633 6473.35791 116.500397 1951.494019 116.966232 2064.283936 116.99884 1855.076416 117.990471 245393.40625 118.034897 2089.262695 118.086784 1319.391479 118.99128 33707.246094 119.018936 2422.718994 125.002808 6099.19043 125.961212 2090.176514 127.478256 4169.998047 128.018906 17049.537109 128.071381 3222.221436 128.950684 10487.789062 129.102463 7462.746094 130.64035 1169.602661 130.981644 5682.739258 131.974274 45525.917969 131.983566 1938.002441 132.065262 8707.06543 132.964951 1346.662964 133.980453 2233.930908 135.945251 5187.988281 136.001129 211529.34375 136.483627 18991.761719 136.984818 2352.793701 137.002167 31669.587891 141.006149 9918.646484 141.95842 5844.428223 141.968689 1373.393188 142.03447 1610.303955 142.122757 276389.15625 143.126144 11506.116211 144.997665 1619.76123 145.488937 44485.171875 145.989136 5179.763184 146.029587 1821.836426 146.961456 6793.061035 153.956223 4533.383789 154.011765 4929.65625 154.49382 1824.412476 156.997421 5119.527832 158.117355 1335.522095 158.154037 4318.140137 159.015366 14513.03125 159.149323 248452.390625 159.969727 8076.16748 160.060715 7431.129883 160.075073 2194.619385 160.096558 6004.599609 160.108627 9753.50293 160.133499 18815.380859 160.15303 13117.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016338512 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C3:0 (delta mass:56.0263) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCCCCN INCHI=InChI=1S/C8H18N2O/c1-2-8(11)10-7-5-3-4-6-9/h2-7,9H2,1H3,(H,10,11) INCHIAUX=GULFPQVLEMSVST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338512 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338512 SCANS=107 52.329052 1632.275757 55.018311 4784.873535 55.054691 19099.658203 55.93486 140893.234375 56.04987 14543.895508 56.93528 3674.127686 56.940056 3129.255371 56.942635 45240.679688 56.96521 78396.484375 57.033936 125156.445312 57.070385 22981.232422 58.037376 2304.05957 58.06559 12948.415039 59.049728 1584.783203 60.044846 9993.607422 67.054573 39332.605469 68.049568 2542.63208 69.033798 2472.391357 69.070175 217871.609375 70.065392 22774.847656 70.073723 2203.616699 70.958046 10271.791992 71.049347 19556.808594 71.085526 2162.478027 71.929565 3150.672852 72.044525 4059.665771 72.081032 193671.640625 72.937325 164127.671875 73.945145 7464.572754 74.060265 109688.0 74.952904 7686.52832 75.010162 2068.433105 76.039429 3401.75415 78.997116 2203.423828 79.012497 1667.395386 79.017998 3895.389648 79.05439 2888.078369 81.070038 21186.201172 82.017677 11925.819336 82.028671 2516.24292 83.04908 3962.738037 83.085442 2059.641846 84.015198 4157.697266 84.044601 9348.702148 84.080849 255218.1875 84.644852 1778.770996 84.959839 31499.259766 84.9888 2038.053589 85.028152 2904.947266 85.064857 224013.96875 85.084114 31393.894531 86.06012 336656.125 86.067635 22639.384766 86.096481 2120027.5 87.044014 4806.424805 87.063171 4384.126465 87.067902 15054.674805 87.08046 101098.601562 87.094093 3214.370361 87.099731 60151.429688 88.017319 2897.48584 88.022919 2564.608643 88.075768 3544.436035 88.931938 3711.408691 88.96843 31251.052734 89.939674 14372.514648 90.054817 3302.813965 90.947708 112306.960938 91.022758 47180.371094 95.025276 4743.01416 95.049225 3802.168457 95.085388 13488.68457 96.014854 2792.730469 96.052521 2073.531738 96.080391 3745.990479 96.960945 2739.192139 97.007507 10996.817383 97.022812 35604.683594 97.028473 3053.577881 97.06469 1857.176147 97.96875 15687.553711 97.991043 3029.243164 98.060013 4243.95752 98.096481 48571.804688 98.975266 14429.463867 99.044044 11867.012695 99.08036 8946.99707 99.099564 9897.893555 99.948013 2901.531494 100.028259 4383.714844 100.03933 1975.974609 100.069138 3450.590576 100.075638 79700.914062 100.111618 2317.268311 100.990952 18700.357422 101.024406 2276.62915 101.059525 2831.594482 102.054749 4070.699707 102.091301 179597.890625 102.97039 3051.945068 103.022629 2695.104736 103.094582 20588.449219 103.122993 74101.640625 104.030609 136859.453125 104.070648 12415.552734 104.106941 489142.90625 104.532303 11268.991211 105.934532 4868.839844 106.028046 10591.453125 106.942535 2838.453613 106.978813 3193.008545 106.991837 9880.416992 107.950539 27172.5625 108.958275 24091.181641 110.030647 8140.235352 110.054535 7650.533203 112.028374 2219.90625 112.075447 14493.405273 112.112022 24213.302734 112.966667 2550.119385 112.99099 2426.721924 113.035843 101235.523438 113.0438 3312.645752 113.059563 10426.128906 113.078728 2825.054932 113.115448 2367.157471 113.537956 3734.771729 113.963661 806505.25 114.037514 2355.919434 114.091362 94247.59375 114.127678 18482.15625 114.530518 2039.102295 114.971344 11853.732422 115.046425 12849.501953 115.054207 10359.349609 115.538391 3541.448975 115.979172 8568.826172 116.03051 2542.509033 116.070488 4906.361816 116.985672 11115.844727 117.038391 156898.8125 117.056641 17512.246094 117.541176 5802.111328 117.959221 2491.580811 118.065063 100631.578125 118.086266 45736.792969 118.942741 8858.630859 119.00161 27438.894531 119.035904 14703.953125 121.520416 3824.075195 123.080231 4706.015625 124.052299 3591.810059 124.543655 7975.11084 125.002754 24844.216797 125.035744 7415.734375 125.960991 34389.546875 126.043709 525273.875 126.54525 34345.148438 127.127373 1955.206421 128.106842 9899.667969 128.950699 130888.679688 128.985413 2352.663574 129.054871 2980.070557 129.101929 2621.34668 130.030273 1998.224365 130.065063 51329.144531 130.086273 9460.477539 130.966232 7911.924316 131.001434 9566.704102 131.06044 4134.096191 131.75769 2120.230469 131.974213 348162.4375 132.043442 4236.87207 132.080734 244774.40625 133.084 11432.954102 134.996109 7326.853516 135.048569 2183.122803 135.945267 63890.453125 136.020889 2505.05249 136.953323 4178.773926 137.012222 7985.469238 137.514572 9768.035156 137.551697 8077.332031 138.044006 2914.587402 139.051514 1386884.875 139.553223 139284.515625 140.001953 2098.672119 140.071533 2885.632568 140.106995 37080.949219 140.985703 3268.785645 141.091293 4197.276367 141.110443 4408.702637 141.958679 43340.832031 142.065277 34976.460938 142.12265 894455.125 143.126236 45408.960938 144.522827 2164.721924 145.017395 7468.087402 146.519653 3379.930176 146.961319 80083.515625 146.995529 3462.17041 147.545792 1966.508179 148.056793 66047.890625 148.558517 9123.745117 148.976685 10088.223633 149.012161 4856.981445 149.984863 20353.302734 151.05722 25962.455078 153.955933 40304.308594 155.996933 3202.249512 158.081375 8573.588867 158.117538 74587.4375 158.99617 7861.900391 159.064209 8854.492188 159.091705 292345.0625 159.149185 680308.75 159.564117 2826.452881 159.969147 45634.597656 160.043167 23564.244141 160.062927 8819.930664 160.075607 75268.054688 160.095688 30814.978516 160.133224 80565.0625 160.153076 36799.390625 161.012253 2931.579346 163.027664 55274.566406 174.007172 2409.868408 176.980499 10443.801758 177.00676 6989.195801 END IONS BEGIN IONS TITLE=CCMSLIB00016338513 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C3:0 (delta mass:56.0264) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCCCCN INCHI=InChI=1S/C8H18N2O/c1-2-8(11)10-7-5-3-4-6-9/h2-7,9H2,1H3,(H,10,11) INCHIAUX=GULFPQVLEMSVST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338513 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338513 SCANS=108 52.806229 12081.328125 54.81052 12682.498047 55.05476 116060.953125 56.050003 140752.890625 56.965374 69945.914062 57.034027 627057.5625 57.070377 18508.841797 60.056034 22475.425781 60.593925 13624.348633 61.011311 13005.890625 67.054565 25009.855469 69.033867 23010.441406 69.07029 442096.125 70.065529 692154.1875 70.073692 20469.476562 71.049515 389849.03125 71.068741 109396.96875 71.309547 11748.756836 71.858131 12220.494141 72.044899 17172.126953 72.081215 67316.992188 72.937492 21102.623047 74.060387 316988.625 75.02668 34679.554688 76.194946 13389.689453 79.054482 16095.133789 81.070236 52746.007812 82.065407 27652.007812 83.049416 93334.234375 85.028625 544376.75 85.064934 16701.308594 86.060265 2797178.75 86.096634 11325116.0 87.044205 79640.078125 87.06353 21778.095703 87.094475 21171.914062 87.099937 311738.3125 90.037422 435614.375 90.055199 176525.421875 95.04953 34228.589844 95.085693 28110.824219 96.015083 21777.416016 97.065109 33690.558594 97.990906 14666.789062 98.060249 350290.1875 99.044273 234607.125 99.063538 89959.632812 100.075829 20527678.0 101.059914 541142.0 103.123093 498043.28125 104.070763 83941.054688 110.013367 13775.616211 112.021683 59802.691406 112.075775 412476.6875 113.030266 44367.863281 113.059944 192806.359375 113.079208 127740.8125 113.107452 21043.292969 113.963966 217542.234375 114.017616 16411.539062 114.033379 14549.029297 115.054306 197707.75 116.070694 179555.1875 116.682503 14969.612305 117.073769 16153.696289 117.760368 23658.9375 118.065323 71575.734375 118.086563 194400.125 118.944725 16912.919922 121.028481 29093.578125 123.044098 61908.113281 123.08046 29769.029297 131.974487 35156.117188 132.08107 76341.570312 135.538086 23574.072266 137.018173 18752.257812 138.541672 88952.109375 140.070511 211605.0625 141.054291 66249.390625 141.074265 75804.101562 142.06543 1009161.0 142.086411 115795.703125 142.122879 5906103.0 143.06871 72181.15625 143.126373 272520.625 144.833557 15112.044922 145.026886 124495.210938 147.546982 80062.304688 154.03212 27412.710938 158.027359 748011.25 158.081512 83030.984375 159.030991 489822.8125 159.06572 104809.140625 159.092468 174916.515625 159.14946 4981754.0 160.022568 268048.75 160.032806 18436.037109 160.075897 96341.945312 160.096695 52088.5625 160.108292 280152.15625 160.133514 20338.917969 160.153214 233859.875 END IONS BEGIN IONS TITLE=CCMSLIB00016338514 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C4:0 (delta mass:70.0421) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCCN INCHI=InChI=1S/C8H18N2O/c1-2-5-8(11)10-7-4-3-6-9/h2-7,9H2,1H3,(H,10,11) INCHIAUX=HQTYZWYSIZOPGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338514 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338514 SCANS=109 50.56451 893.347778 53.823048 832.496094 54.595249 979.142212 55.018314 24247.451172 55.054737 5116.366211 55.934868 58529.769531 56.021484 1244.348267 56.049992 9429.630859 56.942684 2025.429932 56.965225 16710.007812 57.033985 1877.425171 57.057659 1022.090759 57.070332 43329.648438 58.06562 23044.101562 58.073772 1852.820801 59.049568 1175.481689 59.513489 904.163391 60.04483 10133.375977 60.047256 943.820557 60.081226 2636.039062 67.054451 8541.858398 68.049789 1645.963379 69.033806 1894.67688 69.070137 19112.699219 70.065414 216641.421875 70.95829 1431.401733 71.049438 2500.568115 71.062515 984.733337 71.068733 10452.395508 72.04454 2133.345215 72.077301 2245.74585 72.081032 43049.785156 72.937363 16010.162109 73.084496 1326.163086 73.945213 4123.883789 74.023819 2288.905518 74.060326 6645.500488 75.026535 15155.087891 75.055336 8012.865723 75.09185 4458.669434 75.531181 867.049072 77.570488 1144.942505 79.018311 1129.370117 79.054588 1445.597534 81.069946 1743.405151 82.515305 5531.464844 83.04921 1895.393677 83.975555 2060.956055 84.044464 7716.516113 84.080833 134381.734375 84.120148 995.385376 85.028564 1535.582153 85.064857 62012.835938 85.084167 9940.114258 86.060143 17328.5 86.067879 3047.843262 86.096474 100490.476562 87.055367 1839.394897 87.099701 7538.37793 88.022934 1655.792358 88.039429 4999.374023 88.968452 13158.780273 89.107681 1613.535645 89.940208 1420.277222 90.054893 19424.238281 90.947723 17429.152344 91.054039 1444.423218 91.52047 13658.607422 95.04911 27854.416016 96.044411 7866.839355 96.05246 1435.110107 96.065079 974.378723 96.080856 1335.086792 97.065353 1307.599121 97.0765 1864.472168 98.030586 1831.568237 98.060104 5144.195801 98.096443 6272.258789 99.043938 4707.120605 100.039314 25755.128906 100.075676 135849.859375 101.059769 14121.374023 101.078995 2684.321533 101.107346 2035.970215 102.055061 7322.277832 102.530594 1793.286011 103.075996 1059.960083 104.070801 2065.242432 107.950409 11981.951172 108.958244 7200.125488 109.538353 7783.512207 110.071442 2030.980713 110.51004 1995.909424 111.524605 1065.292725 112.075584 7158.493164 112.112167 8145.765137 113.017593 2493.510742 113.035446 1679.033203 113.059395 5671.928711 113.071007 138670.265625 113.107384 4660.238281 113.115196 2024.661377 113.963745 50650.046875 114.055161 37349.554688 114.067581 1350.381348 114.074455 8558.756836 114.091461 45544.003906 114.110191 1233.549805 114.127853 5011.708008 114.972031 11044.895508 115.038712 3427.556641 115.086609 14474.277344 115.094643 4163.251953 115.538803 1672.191895 116.070663 12057.305664 116.985863 1967.113892 118.065201 8759.630859 118.086418 1405.238159 118.544014 27017.439453 119.515404 10680.339844 120.080841 2724.010254 123.345512 1088.261719 124.075417 3117.390137 124.543884 20745.847656 125.961121 19590.625 128.00206 4172.166016 128.033676 8655.865234 128.520767 1409.955078 128.950912 56616.714844 129.102356 44140.542969 129.536316 50760.578125 129.951828 1354.158936 130.037949 2665.570312 130.049866 1423.605713 130.086456 65374.542969 130.105865 4516.102539 130.526138 1641.456055 130.602112 1572.58728 131.089661 5207.814941 131.974396 30417.951172 132.081329 4922.811035 132.102097 5613.97998 133.034775 1671.892212 133.549194 4204.180664 134.996384 1275.862183 135.945587 33618.433594 137.986877 1855.270752 138.541595 147064.4375 139.043427 19674.699219 140.538177 4562.777832 141.06636 2153.402588 141.102722 1933.564209 141.958588 1992.345215 142.122818 1322637.875 143.12645 158879.59375 144.541245 1345.022705 146.012894 8338.425781 146.961563 44185.210938 147.032272 4590.665039 147.112915 32571.21875 147.546738 124036.390625 148.048218 12731.96582 148.116013 1490.289673 148.548904 1154.124756 153.955917 23598.832031 153.967361 1662.984863 156.551987 13426.202148 159.028442 5104.784668 159.076385 41630.546875 159.112411 1808.079346 159.149246 33473.664062 159.969513 4275.095215 160.075531 34827.605469 160.096283 2369.660889 160.133087 12626.029297 160.152573 4232.358398 161.04921 1385.499878 161.070862 1893.893555 161.095566 1285.703857 161.110519 6982.056152 164.023102 25189.867188 165.028351 1245.830322 165.044174 1537.932007 166.087189 1175.000122 168.031662 1460.932617 171.991913 1241.644287 174.044174 4618.823242 177.043228 4523.154297 END IONS BEGIN IONS TITLE=CCMSLIB00016338515 PEPMASS=159.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C4:0 (delta mass:70.0422) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCCN INCHI=InChI=1S/C8H18N2O/c1-2-5-8(11)10-7-4-3-6-9/h2-7,9H2,1H3,(H,10,11) INCHIAUX=HQTYZWYSIZOPGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338515 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338515 SCANS=110 70.065559 8483.84668 71.049538 70878.046875 71.929611 1549.945557 72.081177 674072.0625 72.937416 7855.63916 73.065338 1596.721069 74.06044 1670.025024 81.033623 2860.388184 83.049385 1503.958862 84.044731 11552.786133 84.080933 3085.49707 85.028519 5294.629883 85.047859 8748.192383 86.060287 2296.904541 86.096512 6771.089844 88.075905 38717.410156 88.968483 1658.567139 89.107506 16721.972656 90.947723 10936.933594 93.885292 1383.630127 95.049004 3143.077148 95.060265 1399.341064 97.028564 3043.491943 98.059517 1539.749634 98.975533 8348.335938 99.044098 2851.760986 100.039787 1721.647217 100.075851 124120.796875 105.003448 6047.547852 107.950783 1886.238281 108.958717 2004.316162 113.02372 2169.029785 113.059845 8408.256836 113.07122 5844.596191 113.078613 3033.367188 113.115814 1557.813843 113.963875 6659.809082 114.037537 3023.078125 114.054878 5365.706543 114.091698 2255.109131 116.047043 6274.881348 116.98597 12095.710938 118.086433 13628.993164 125.059517 1917.977051 125.961273 5999.133789 128.950897 15863.568359 129.039627 2351.767334 130.049789 2701.455322 131.055832 14706.661133 131.974548 2383.169922 132.081146 2364.64502 134.996521 11103.099609 135.023102 1457.817139 135.945618 2779.260498 141.018448 7620.382324 141.054825 2639.6604 142.122955 1114890.375 142.224075 1396.573853 143.126923 2481.259766 146.96199 13013.676758 146.971512 1562.885254 147.050171 1419.335449 149.066193 15524.172852 153.955795 5873.70752 158.996902 6217.126953 159.051193 8787.125977 159.06517 4842.429199 159.076996 19266.472656 159.090225 2052.122314 159.149567 170695.484375 160.076218 8041.655762 177.007355 7724.824219 177.045395 1629.469604 177.061172 6793.177246 END IONS BEGIN IONS TITLE=CCMSLIB00016338516 PEPMASS=159.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C4:0 (delta mass:70.0424) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCCN INCHI=InChI=1S/C8H18N2O/c1-2-5-8(11)10-7-4-3-6-9/h2-7,9H2,1H3,(H,10,11) INCHIAUX=HQTYZWYSIZOPGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338516 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338516 SCANS=111 75.525879 748.717773 75.526505 1324.686035 75.527122 1607.159302 75.527748 1406.056152 75.528374 847.485413 88.074066 794.147705 88.074852 4044.937256 88.075638 7278.348633 88.076424 8984.029297 88.077202 6625.125488 88.077988 3788.714111 88.078773 1501.626587 88.079559 319.566467 88.966927 768.268982 88.967728 4822.717773 88.968521 8964.254883 88.969315 12031.510742 88.970108 9363.111328 88.970909 5484.219727 88.971703 2129.486328 88.972504 1030.406616 88.973297 603.969604 89.10614 524.83197 89.106934 1668.674927 89.107735 3174.921875 89.108528 4128.166016 89.109329 3815.947754 89.11013 2462.489258 89.110924 1033.810547 89.938454 575.53595 89.939262 1460.575684 89.940071 2495.218506 89.94088 2995.177002 89.941689 2595.677979 89.942497 1559.010864 89.943306 540.949463 90.946198 1478.018311 90.947021 5242.698242 90.947845 9038.867188 90.948662 10724.152344 90.949486 7807.738281 90.95031 4441.202637 90.951134 1718.434814 90.951958 484.642761 90.975044 3796.999512 90.975868 16420.457031 90.976692 28910.224609 90.977516 37044.765625 90.97834 28219.894531 90.979164 16592.273438 90.97998 6675.690918 90.980804 3166.932129 90.981628 1557.195068 90.982452 1251.647705 90.983276 53.909626 100.073524 4681.769531 100.074478 20903.869141 100.075424 38043.765625 100.076378 51714.246094 100.077324 41986.105469 100.078278 25349.345703 100.079224 10633.318359 100.080177 4446.135254 100.081123 2119.431152 100.082077 707.680969 105.933113 660.291199 105.934151 1552.946045 105.935181 2294.845459 105.936218 2305.838379 105.937248 1538.662964 105.938286 566.426697 107.947495 461.738342 107.948555 2858.961426 107.949623 5760.510254 107.950684 8503.8125 107.951744 7564.902832 107.952812 4658.866211 107.953873 2063.849365 107.954941 520.530579 112.965172 807.647766 112.966309 1606.304199 112.967445 2096.434082 112.96859 1956.572144 112.969727 1307.460571 113.961342 694.474854 113.962494 2659.552979 113.963646 4789.272461 113.964806 6114.084961 113.965958 4604.185547 113.96711 2601.569336 113.968262 808.663757 114.969574 516.664612 114.970749 1401.889648 114.971916 2208.86499 114.973083 2317.403564 114.974251 1628.157471 114.975426 679.578613 117.303276 1010.309875 117.304482 1656.459961 117.305687 1869.91687 117.306892 1522.901611 117.308098 869.156982 117.956718 745.028625 117.957932 1928.055786 117.959145 3429.824951 117.960358 4327.475098 117.961578 4011.206543 117.962791 2711.181152 117.964005 1260.341064 118.083191 592.344482 118.084404 1589.257812 118.085625 2785.026855 118.086838 3436.044678 118.088058 3052.289062 118.089279 1893.165161 118.090492 727.951477 125.956894 218.559204 125.958229 2026.420044 125.959572 4886.700684 125.960915 8005.835449 125.962257 8038.651367 125.963593 5088.273926 125.964935 2386.322266 125.966278 720.022217 128.945557 841.008789 128.946945 5476.633301 128.948334 19857.818359 128.949722 36738.367188 128.951111 51863.441406 128.952499 44551.027344 128.953888 27057.099609 128.955276 10997.029297 128.956665 3188.75708 128.958054 1133.111816 128.959442 796.642212 135.939743 540.758179 135.941238 2552.059814 135.942749 8915.818359 135.944244 16105.419922 135.945755 22086.115234 135.94725 18114.714844 135.948761 10704.120117 135.950256 3875.639404 135.951767 951.182373 135.953262 269.042725 142.11055 1955.427246 142.112152 3678.846191 142.113754 8038.580078 142.115372 8745.134766 142.116974 25901.486328 142.118576 97902.5 142.120193 260224.15625 142.121796 435168.875 142.123398 525163.625 142.125015 383995.21875 142.126617 215071.15625 142.12822 68289.03125 142.129837 20059.044922 142.131439 9766.980469 142.133041 7366.949219 142.134659 2071.422363 142.136261 308.014404 146.953705 166.030502 146.955399 1305.830933 146.957077 4915.635254 146.958771 13369.498047 146.960464 22652.814453 146.962158 27996.177734 146.963837 20715.958984 146.96553 11601.976562 146.967224 3308.150879 146.968918 471.9505 153.949203 661.204285 153.951019 2467.556396 153.95282 7464.349121 153.954636 12796.22168 153.956451 16126.087891 153.958267 12090.108398 153.960068 6829.394043 153.961884 1973.951782 153.963699 307.084167 159.060898 534.368958 159.062805 1984.052612 159.064713 3582.564209 159.066605 4124.978516 159.068512 3197.520752 159.070419 1632.128052 159.072311 582.497437 159.135071 826.466736 159.136978 901.119385 159.13887 2529.283447 159.140778 3358.238281 159.142685 9372.12207 159.144592 32919.867188 159.146484 69942.421875 159.148392 109743.578125 159.150299 111998.351562 159.152206 73017.9375 159.154114 35830.855469 159.156021 11090.919922 159.157913 4538.712402 159.159821 3063.188965 159.161728 112.774307 END IONS BEGIN IONS TITLE=CCMSLIB00016338517 PEPMASS=160.096 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0098) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338517 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338517 SCANS=112 55.055042 7430.87207 60.719845 5303.216309 72.081284 348588.5 76.004242 5763.682129 80.140373 5563.885254 96.625534 7558.871094 106.579521 6752.930176 112.165108 6277.55127 113.013474 6000.331055 113.93412 6986.628906 114.091324 93397.609375 118.086174 72172.921875 120.882896 7505.738281 133.064209 10393.553711 143.049545 8477.93457 148.819656 6699.42334 161.059769 32693.794922 161.095856 27901.404297 END IONS BEGIN IONS TITLE=CCMSLIB00016338518 PEPMASS=160.096 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0099) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338518 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338518 SCANS=113 56.718208 7517.583984 57.873722 9175.677734 60.957806 9111.547852 61.839058 7953.103516 72.081284 337862.90625 74.160675 8076.184082 78.409531 8060.351562 80.208061 10955.466797 95.415718 14176.891602 97.679054 16950.322266 97.68399 9395.804688 99.640938 8797.827148 99.76622 41889.449219 103.004944 9033.520508 104.642044 8642.451172 114.091133 111837.382812 114.097572 8758.746094 115.054092 11032.55957 117.069901 53839.792969 118.08606 84719.5 131.086197 10810.268555 133.029266 13212.857422 133.064194 15805.777344 142.085999 52343.808594 143.049057 105239.507812 160.096436 266132.5 161.059265 166822.609375 161.098846 16005.884766 END IONS BEGIN IONS TITLE=CCMSLIB00016338519 PEPMASS=160.096 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0101) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338519 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338519 SCANS=114 51.227966 1266.666138 53.357723 1409.250488 55.05444 1446.957397 56.049595 6088.117676 57.033859 1775.169189 57.069954 7800.705566 58.065331 10856.477539 60.044361 3166.390869 68.049454 2475.105957 69.066078 2675.125 69.069794 69033.484375 70.064896 2885.594482 70.308052 5069.515137 70.311691 2198.784912 71.085403 2875.84668 72.044136 8518.868164 72.080597 24649.701172 76.039017 2964.114746 76.933144 1653.422119 77.933105 1599.28772 84.044075 1954.779663 84.080467 3061.056885 85.064468 2170.993408 86.059753 6967.678223 86.096214 54836.5 88.039032 4894.387207 88.075348 1857.895996 89.041641 3119.976318 90.054398 1950.522461 91.054047 1572.256348 96.043854 3057.255859 96.08065 1487.923706 97.028442 1815.923706 98.059738 2374.725098 100.038979 3409.082275 100.075371 5932.283203 101.059906 2004.338379 112.075432 1622.181152 114.037048 3321.402832 114.054802 14132.773438 114.091103 78022.273438 114.11969 2296.311523 114.127419 33510.160156 115.053841 2449.494385 115.086632 2205.899658 115.791229 1330.164551 117.056908 6128.891602 117.959145 2638.102783 118.064812 44504.042969 118.086067 2651.06665 118.959526 5931.424805 121.95723 1766.44104 130.065033 3255.25415 131.072937 5197.797852 132.080582 19763.826172 132.101562 7239.530273 139.017838 1422.056396 142.08609 8900.933594 160.004501 1638.463867 160.04216 1798.471558 160.060699 5502.909668 160.07489 39860.4375 160.09697 15711.43457 160.110641 2205.743896 160.132782 15831.364258 169.971069 1371.717285 END IONS BEGIN IONS TITLE=CCMSLIB00016338520 PEPMASS=160.096 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0102) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338520 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338520 SCANS=115 76.039497 8643.594727 84.015007 1087.98999 84.044502 13570.557617 85.023392 2284.5271 85.028252 52152.570312 85.04763 1991.554443 85.064667 6178.491699 86.031654 63795.738281 86.048645 4986.052734 86.059891 60421.449219 86.096367 13295.509766 89.059456 12262.133789 90.054771 52307.234375 90.947495 12587.135742 99.546486 1075.024536 100.039047 1120.255615 100.075371 8156.87793 101.059532 87059.054688 103.039124 1211.220947 104.042358 1615.081299 104.071037 1296.583008 108.958061 2308.054443 113.022919 1327.631104 113.963409 29882.693359 114.054695 3446613.75 114.090805 107523.703125 118.085899 880736.9375 120.008629 1193.454102 131.033478 5920.748535 131.974304 14433.889648 132.036865 11597.946289 132.081009 1163.769653 141.959 2672.530762 142.085876 16556.841797 142.094666 1309.564575 148.976456 1700.408081 159.968918 4361.302246 160.061371 5948.313965 160.075272 6460.702148 160.096466 53326.125 END IONS BEGIN IONS TITLE=CCMSLIB00016338521 PEPMASS=160.096 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0102) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338521 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338521 SCANS=116 50.77079 1359.018188 55.054543 31012.761719 55.934597 2049.938721 56.726933 1734.237671 57.057472 2811.480469 58.0653 1728.8479 62.16877 1563.486206 71.049324 2316.823242 72.080772 1550952.75 73.084145 8833.243164 77.240723 1486.493042 79.929489 1431.65564 90.055 6716.927246 91.054482 1552.763306 95.031067 2296.278076 102.710381 1800.385864 103.024315 1628.39856 104.035965 25369.470703 104.370377 1582.234985 104.537727 1886.86438 106.53875 8573.824219 112.027893 2006.785889 113.041428 19264.058594 113.963585 10783.116211 114.091309 912149.1875 115.087204 3616.243896 115.094803 8360.349609 115.544189 68383.46875 116.045731 11569.301758 117.043846 1701.263916 117.95916 2691.311279 118.086159 648648.625 119.08979 3815.994385 124.549461 26987.912109 125.018539 2090.06958 125.05117 3928.224854 127.051918 3946.501465 131.974655 2550.451172 133.034622 15172.045898 137.018814 10553.358398 138.033859 3512.732422 140.040802 4012.893311 142.086227 32321.070312 151.045532 2736.581299 155.029663 2997.798584 159.099701 1665.253296 159.157196 9842.895508 160.075287 3991.601562 160.096359 17453.736328 160.169357 3132.916016 161.029099 19864.927734 161.096237 2616.291748 END IONS BEGIN IONS TITLE=CCMSLIB00016338522 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338522 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338522 SCANS=117 72.081642 3335.0 73.085617 223.0 114.090416 144.0 115.054611 88.0 117.054878 167.0 118.065704 92.0 118.087082 285.0 130.067017 210.0 132.081543 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338523 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338523 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338523 SCANS=118 91.054543 9912.198242 99.427704 8824.397461 100.075882 37376.460938 113.963448 12160.186523 114.091644 675852.75 115.094612 72144.085938 118.086243 564149.875 119.089333 16413.40625 120.024132 12350.996094 138.034103 92743.242188 139.028381 11834.035156 150.141174 9101.325195 159.987381 13997.12207 161.050034 76143.078125 161.131561 49259.875 END IONS BEGIN IONS TITLE=CCMSLIB00016338524 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338524 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338524 SCANS=119 55.054729 17730.476562 55.934891 74897.265625 56.049927 784.544006 56.058331 698.157776 56.935421 1571.884155 56.942669 7361.249512 56.965294 1704.408691 57.033875 782.409302 57.070366 13850.759766 69.033852 1694.587402 69.07019 1470.148682 70.065422 1311.562866 70.958221 1519.2052 71.049446 1744.629761 71.929436 1065.8396 72.081078 709198.75 72.937416 33582.457031 73.078171 1660.338257 73.084442 35151.496094 73.945259 5527.602051 74.096779 1249.208984 74.953156 865.619385 76.036087 1199.552246 76.039612 13726.595703 78.949806 2027.351562 81.033928 1169.738159 81.069885 1033.183472 84.080742 1920.205933 85.065086 7929.28125 86.059982 1165.473145 86.096359 1759.958862 87.044426 1025.334717 88.968346 12891.866211 89.939896 4801.646973 90.947685 31856.992188 91.054176 1549.674927 91.297768 811.286499 93.069611 1006.267273 96.960434 1452.249878 97.007782 3407.799072 97.028824 1412.883911 97.968742 1782.866821 99.044006 4421.666504 99.080338 1216.171875 100.075775 2087.364746 105.934769 4097.44043 106.978958 2140.425781 106.991852 2275.779053 107.950356 10019.941406 108.225922 978.580811 108.958092 7147.994141 113.024094 1357.355347 113.963676 117346.554688 114.055008 1896.355469 114.091331 257370.34375 114.971832 10519.314453 115.087364 1816.784302 115.094711 19904.457031 115.97831 1111.039307 118.065506 7030.86084 118.086189 192220.046875 119.090126 9921.336914 123.945328 1406.283203 125.002441 9387.444336 125.960945 15235.855469 128.950684 69905.140625 129.952728 4705.958984 131.974167 51150.679688 132.08078 6198.481934 135.945374 32891.398438 137.986786 24162.914062 138.033844 1593.34436 141.958847 6565.183594 142.086166 9699.802734 146.961212 40045.386719 147.963715 1901.23645 148.976593 1524.130981 149.984802 1187.577026 153.955994 27377.867188 154.957535 1045.510376 159.092041 7739.175781 159.969177 7974.780762 160.076279 7458.989746 160.097473 6547.843262 160.133438 5137.560059 161.071152 1608.753906 161.096115 4407.67334 161.108368 1681.108643 178.245758 975.141785 END IONS BEGIN IONS TITLE=CCMSLIB00016338525 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C4:0 (delta mass:70.0417) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C7H13NO3/c1-3-4-6(9)8-5(2)7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=DTIMTCJMOWXMGT-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338525 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338525 SCANS=120 53.002621 2562.652588 55.018188 15936.655273 55.05471 12432.849609 55.7089 1315.226074 55.934788 42205.898438 56.049812 3364.124023 56.741894 1665.035278 56.935211 3167.712646 56.942631 46232.027344 56.945286 2520.303711 56.965176 66793.78125 57.033875 29244.017578 57.070251 6383.552246 58.065506 49082.804688 60.044819 3303.492676 61.011063 2568.064209 62.715523 1457.619019 67.054428 3266.187988 69.033775 2855.1604 69.070137 21904.095703 70.065285 15746.287109 70.95858 1431.191772 71.049339 669778.625 71.085754 2503.363037 72.044563 275409.53125 72.052689 20665.779297 72.080956 223057.578125 72.937263 147651.53125 72.941513 2783.602783 73.028587 7142.532715 73.047859 3315.580566 73.084328 7859.464844 73.937805 3163.864502 73.945198 1549.821289 74.06015 11310.550781 74.096626 3662.014404 74.952988 8136.771484 74.975449 2178.470215 79.054047 1926.612427 81.070076 6513.766602 82.01741 3650.974121 82.065178 2011.518188 83.049133 6445.297852 84.014793 1868.122925 84.080818 36188.046875 84.959755 44781.617188 85.084404 1895.375366 86.06002 64447.421875 86.096413 311641.28125 87.043976 2739.797607 87.063232 6557.77832 87.094376 3259.993652 87.099663 30551.753906 88.075645 34404.636719 88.931847 1475.174805 88.96843 3804.38501 89.107231 2246.875977 89.939522 3745.685303 90.054871 1948023.625 90.947533 108482.359375 90.953293 2538.088867 91.022552 22430.095703 91.052605 5043.44043 91.058212 35091.4375 95.006516 1730.599731 95.025177 2401.342285 95.04911 2186.339355 95.085495 1458.769897 96.080673 2697.17334 96.530556 2242.93335 97.007523 3129.353271 97.022621 2172.047607 97.0644 11157.724609 97.084152 1747.972534 97.968536 12954.095703 97.977638 1774.565552 97.990997 2768.202148 98.059685 3469.335938 98.067993 2612.34375 98.096115 5670.747559 98.975159 9635.535156 99.043686 1573.154053 99.099152 2635.862549 99.948112 3190.193115 100.027901 2618.127441 100.038788 1768.919922 100.075554 377754.0625 100.990631 8261.182617 101.059517 9305.488281 101.072899 1869.992798 101.078537 13672.00293 102.970215 8642.923828 103.023384 2430.685303 103.122597 12597.786133 104.012192 1713.297974 104.030548 62396.269531 104.070435 30174.378906 104.531967 6362.806152 106.942627 2321.390869 106.992279 2084.927734 107.049271 1586.648804 107.95031 8295.003906 108.958336 21872.824219 110.012535 2335.126953 110.030403 2075.415283 110.52758 1651.793701 112.075424 2228.113281 113.035736 51713.886719 113.059563 2306.935303 113.106934 7657.876953 113.115013 2719.968506 113.537384 2157.380127 113.963585 816152.1875 114.091217 44769.625 114.127434 37539.074219 114.530754 2637.144775 114.965027 19313.90625 115.086395 2054.293701 115.094666 2071.439209 115.53862 6255.901367 115.979279 9489.485352 116.001717 3195.10791 116.973808 1994.504028 116.985863 7869.147461 117.03817 73107.101562 117.045853 3008.798096 117.539986 7070.818848 117.958557 1608.771729 118.06472 7882.064941 118.086029 25236.025391 118.525314 1691.07666 118.942528 6938.963379 119.00148 16189.856445 119.016815 2014.053711 120.025055 2598.384766 120.980873 3434.02124 123.043175 2223.762451 124.543625 2037.60376 124.952843 3000.734863 125.002464 6823.19873 125.035698 8507.646484 125.292732 1677.851562 125.533043 2195.486572 125.96077 13257.84668 126.043602 237037.6875 126.54512 23768.195312 127.045403 2004.048218 128.001297 2205.354004 128.036163 9016.439453 128.52829 1889.713379 128.950623 24569.015625 129.101883 3287.304443 129.951889 7458.623535 130.086029 10246.959961 130.965942 6607.465332 131.001175 3596.952881 131.062439 2068.887451 131.974091 368115.28125 132.080612 10135.543945 132.977081 3614.191162 132.998672 2181.482422 133.034225 2839.575684 133.989227 2734.514404 134.096344 15312.40625 134.995972 3116.536865 135.049576 5429.039551 135.945251 14242.601562 136.953049 3098.796631 137.011749 2418.795898 137.028214 2626.991943 137.041794 2992.806152 137.059647 10385.228516 137.533493 2399.921631 137.551392 2514.375977 137.986176 3708.32373 138.033997 3673.178711 138.043579 6182.606934 138.541061 2781.183838 139.051422 575991.25 139.53186 2802.199951 139.553131 64541.574219 140.031281 2280.747559 140.053223 7011.33252 141.09082 2000.505737 141.958511 45986.460938 142.086151 435884.4375 142.122513 359621.46875 143.08934 17602.183594 143.126007 71372.53125 144.080215 2706.005371 145.016769 2738.781006 146.012451 3460.606201 146.961487 16054.051758 146.995956 2277.635742 147.112503 2120.435547 147.546692 2039.866455 147.962997 1666.022461 148.003952 1944.599243 148.056671 40114.035156 148.558533 5975.677246 148.976883 7055.766113 149.011581 3250.730469 149.98468 19096.533203 150.980301 3257.164551 153.955856 7657.958008 154.086136 3780.200195 154.990112 6811.243164 157.009171 2347.327393 159.062775 3721.181152 159.091446 3719.070557 159.120773 8127.864746 159.149078 139439.21875 159.56485 3044.0625 159.969055 45052.925781 160.076004 27447.160156 160.096649 36992.914062 160.133286 20597.083984 160.153214 29940.683594 160.972107 1943.692993 161.012009 3299.240967 161.02887 1676.423218 161.064545 9870.773438 161.107758 11004.795898 162.043289 2205.906738 163.027802 31635.896484 164.0224 20837.15625 174.04361 2302.482422 175.027603 3653.475586 177.006409 2475.760254 END IONS BEGIN IONS TITLE=CCMSLIB00016338526 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338526 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338526 SCANS=121 53.098328 878.332458 55.054733 24099.228516 55.934898 71963.695312 56.049877 1835.947144 56.935463 3969.075684 56.942726 6524.957031 56.965298 6681.400391 57.057926 1320.552734 57.070358 33694.339844 58.07362 1045.944946 59.989754 1184.645142 67.05468 1128.856323 67.239044 879.583618 69.070221 1892.970703 70.065445 1042.404907 70.958244 4156.96582 71.049492 1196.967773 71.929863 1727.504517 72.08107 933509.5 72.933472 1758.233398 72.937408 34643.027344 73.078262 1625.870483 73.084358 43880.023438 73.945274 4562.099121 76.039543 32644.017578 78.950005 1998.785278 79.054192 1368.127319 79.30751 1148.223511 81.070038 5104.97168 83.049232 1242.911133 83.807976 1114.359375 84.080803 4503.585938 85.028496 1915.262817 85.064888 22085.949219 86.096458 1099.724365 88.968422 15570.75 89.939896 4065.736084 90.942299 1559.329834 90.947708 31328.511719 91.95562 1312.674194 96.96051 1853.431274 97.007782 3878.249023 97.028313 1320.125854 97.064903 2087.603027 97.968582 954.592163 98.06002 1643.336182 99.043953 4197.780273 99.080391 5592.766602 99.947601 1299.741943 100.07563 5623.800293 105.069633 1332.538208 105.934822 2017.67749 106.99176 1770.846069 107.950439 12946.978516 108.014572 1097.170898 108.958229 6234.208496 113.023155 2351.727051 113.963661 108491.75 114.091324 353535.625 114.971291 12073.689453 115.087555 1584.585327 115.094757 23229.582031 118.064621 5428.316406 118.086182 248491.390625 119.089821 13376.969727 123.104851 1447.53479 123.944916 1159.673096 124.564987 899.108765 125.002312 11447.939453 125.960838 20102.101562 128.950699 70635.453125 129.95311 4013.245605 131.974167 43433.3125 132.080414 1233.276123 133.064911 1343.125854 135.945374 36464.390625 137.986816 24846.220703 141.958481 9752.172852 142.086334 16977.296875 143.069534 1343.494751 144.080399 1424.827515 146.961212 45417.433594 147.962982 1307.127808 148.977188 2019.628784 153.955963 24210.607422 159.092239 1470.218384 159.969635 8021.377441 160.061813 1160.954834 160.075684 5959.708984 160.09668 10530.816406 160.133057 4747.224609 161.059525 2103.968506 161.09639 3941.942139 161.108231 2411.241699 163.311462 947.580994 169.977432 1132.714478 END IONS BEGIN IONS TITLE=CCMSLIB00016338527 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338527 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338527 SCANS=122 55.05468 244954.390625 55.934834 35131.628906 56.049835 5621.522949 56.057957 4964.27832 56.942642 43346.4375 56.965176 96294.601562 57.033802 4263.44873 57.057678 12290.955078 57.070385 14428.542969 58.065525 5808.38623 60.045006 2603.710449 69.03392 2294.267822 69.070122 5979.306641 70.065094 5172.076172 71.049416 28203.566406 71.085869 3656.940186 72.080994 9000362.0 72.937286 114928.984375 73.077881 17064.429688 73.084274 228831.890625 74.953064 4971.910156 81.069946 6599.378906 83.049484 3281.724365 84.959854 64032.929688 86.060051 16788.261719 86.096481 50017.476562 87.043869 2791.094727 87.067833 5829.490234 87.100014 2388.321777 88.02327 4624.020996 88.968414 3716.015381 89.939583 4427.067871 90.054977 60830.796875 90.091263 10664.579102 90.947517 66900.195312 91.022758 40668.667969 95.085197 3161.446289 97.007538 21735.912109 97.012779 2897.73584 97.022614 4725.639648 97.064888 4268.505859 97.968636 12039.521484 97.978073 4775.439941 97.991249 17683.494141 98.096153 2896.364502 98.975548 3538.58252 99.080513 5269.734863 99.091644 5814.53418 99.099434 5119.488281 100.028046 5288.278809 100.075554 109307.390625 100.990898 4212.255859 101.05941 6363.478516 101.078941 5183.388672 102.091148 2422.97168 102.970772 3014.153809 104.030464 96516.265625 104.037163 4723.832031 104.106812 5146.452637 104.532036 6115.907227 105.536041 5468.025391 106.983482 4255.383789 106.991791 10516.59082 107.950417 3843.660645 108.038872 4326.368652 108.958344 3990.562744 109.546638 2800.938721 110.030899 3340.424805 111.020142 3619.878174 113.035767 52050.832031 113.963608 640919.5 114.091278 2857168.5 114.127037 33486.542969 114.964813 5519.290527 115.094673 113522.609375 115.979027 11641.448242 116.001717 5791.119141 117.037994 93979.867188 117.102226 6490.496094 117.540825 4737.445801 118.086121 2135309.5 118.942764 4035.445068 119.001442 16860.798828 119.03582 3671.595703 119.082268 3694.909668 119.089714 68257.578125 120.024445 5122.924805 125.002579 22656.316406 125.035927 3456.873047 125.960876 3688.803711 126.005714 3073.495117 126.043594 326418.6875 126.545662 35700.019531 127.00663 4539.677246 127.046127 4175.346191 128.950165 23780.427734 129.951553 3248.665527 130.965881 4306.720703 131.974106 258520.171875 132.977982 2692.602295 135.049164 5174.939941 135.94545 12703.924805 136.945389 2681.104248 137.02829 4275.333984 137.551697 3527.001221 138.033798 17290.347656 138.043213 8067.348633 139.051453 836549.8125 139.553162 115113.085938 140.054443 20770.449219 141.110504 3739.033691 141.958405 40192.460938 142.086258 78970.390625 142.122574 17416.996094 142.432831 2485.407471 143.125381 3434.36499 145.016998 5921.002441 146.961563 12380.867188 148.004044 13475.619141 148.05687 43920.707031 148.977295 4358.503418 149.984802 12837.682617 153.955536 4169.23877 156.032135 3099.612549 157.008209 3311.241943 159.12085 15481.202148 159.148712 11068.078125 159.564514 4480.815918 159.969101 34695.90625 160.042862 26204.648438 160.07579 4568.332031 160.096725 30499.146484 160.133255 18278.394531 161.06485 10762.140625 163.027725 37139.683594 174.043365 5935.532227 175.026917 9945.375 END IONS BEGIN IONS TITLE=CCMSLIB00016338528 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-aminovaleric acid-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(NC(C)=O)C(=O)O INCHI=InChI=1S/C7H13NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=BSYFPUSAWVWWDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338528 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338528 SCANS=123 55.05468 244954.390625 55.934834 35131.628906 56.049835 5621.522949 56.057957 4964.27832 56.942642 43346.4375 56.965176 96294.601562 57.033802 4263.44873 57.057678 12290.955078 57.070385 14428.542969 58.065525 5808.38623 60.045006 2603.710449 69.03392 2294.267822 69.070122 5979.306641 70.065094 5172.076172 71.049416 28203.566406 71.085869 3656.940186 72.080994 9000362.0 72.937286 114928.984375 73.077881 17064.429688 73.084274 228831.890625 74.953064 4971.910156 81.069946 6599.378906 83.049484 3281.724365 84.959854 64032.929688 86.060051 16788.261719 86.096481 50017.476562 87.043869 2791.094727 87.067833 5829.490234 87.100014 2388.321777 88.02327 4624.020996 88.968414 3716.015381 89.939583 4427.067871 90.054977 60830.796875 90.091263 10664.579102 90.947517 66900.195312 91.022758 40668.667969 95.085197 3161.446289 97.007538 21735.912109 97.012779 2897.73584 97.022614 4725.639648 97.064888 4268.505859 97.968636 12039.521484 97.978073 4775.439941 97.991249 17683.494141 98.096153 2896.364502 98.975548 3538.58252 99.080513 5269.734863 99.091644 5814.53418 99.099434 5119.488281 100.028046 5288.278809 100.075554 109307.390625 100.990898 4212.255859 101.05941 6363.478516 101.078941 5183.388672 102.091148 2422.97168 102.970772 3014.153809 104.030464 96516.265625 104.037163 4723.832031 104.106812 5146.452637 104.532036 6115.907227 105.536041 5468.025391 106.983482 4255.383789 106.991791 10516.59082 107.950417 3843.660645 108.038872 4326.368652 108.958344 3990.562744 109.546638 2800.938721 110.030899 3340.424805 111.020142 3619.878174 113.035767 52050.832031 113.963608 640919.5 114.091278 2857168.5 114.127037 33486.542969 114.964813 5519.290527 115.094673 113522.609375 115.979027 11641.448242 116.001717 5791.119141 117.037994 93979.867188 117.102226 6490.496094 117.540825 4737.445801 118.086121 2135309.5 118.942764 4035.445068 119.001442 16860.798828 119.03582 3671.595703 119.082268 3694.909668 119.089714 68257.578125 120.024445 5122.924805 125.002579 22656.316406 125.035927 3456.873047 125.960876 3688.803711 126.005714 3073.495117 126.043594 326418.6875 126.545662 35700.019531 127.00663 4539.677246 127.046127 4175.346191 128.950165 23780.427734 129.951553 3248.665527 130.965881 4306.720703 131.974106 258520.171875 132.977982 2692.602295 135.049164 5174.939941 135.94545 12703.924805 136.945389 2681.104248 137.02829 4275.333984 137.551697 3527.001221 138.033798 17290.347656 138.043213 8067.348633 139.051453 836549.8125 139.553162 115113.085938 140.054443 20770.449219 141.110504 3739.033691 141.958405 40192.460938 142.086258 78970.390625 142.122574 17416.996094 142.432831 2485.407471 143.125381 3434.36499 145.016998 5921.002441 146.961563 12380.867188 148.004044 13475.619141 148.05687 43920.707031 148.977295 4358.503418 149.984802 12837.682617 153.955536 4169.23877 156.032135 3099.612549 157.008209 3311.241943 159.12085 15481.202148 159.148712 11068.078125 159.564514 4480.815918 159.969101 34695.90625 160.042862 26204.648438 160.07579 4568.332031 160.096725 30499.146484 160.133255 18278.394531 161.06485 10762.140625 163.027725 37139.683594 174.043365 5935.532227 175.026917 9945.375 END IONS BEGIN IONS TITLE=CCMSLIB00016338529 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-aminovaleric acid-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(NC(C)=O)C(=O)O INCHI=InChI=1S/C7H13NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=BSYFPUSAWVWWDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338529 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338529 SCANS=124 55.054684 24313.369141 55.934883 5351.16748 56.04985 13699.323242 56.9352 1210.000854 56.942596 1613.79541 56.965153 1598.0448 57.033928 1243.929443 57.057648 1180.149414 57.070351 2225.959961 58.065399 3447.174805 60.044796 5429.26709 60.081097 6887.196289 61.011051 15620.041992 68.049942 1639.349731 69.033691 1627.223755 69.07016 8007.602051 70.065392 25037.841797 71.049408 18807.482422 71.068649 2191.28833 72.044609 4310.852539 72.081009 995354.25 72.937309 14125.21875 73.028725 1633.005127 73.077927 5278.509766 73.084297 52751.492188 74.060295 2240.276611 75.852829 986.667542 78.950134 1426.7052 81.069847 1825.872437 83.049248 1151.217651 84.04435 2625.769287 84.080872 35057.230469 84.959785 7751.4375 85.028542 1564.584229 85.084274 1362.544067 86.096474 39382.304688 87.099838 2434.463867 90.054932 40866.910156 90.947502 10252.180664 91.058792 1642.473145 96.044342 1996.999756 97.028442 2358.610596 98.060974 1102.337402 98.096329 1982.29126 99.043884 2082.042725 99.080368 2176.574463 100.075676 5471.402344 101.059715 11218.384766 102.054916 2021.202271 102.970345 1187.052979 104.052681 8660.073242 104.070366 936.87677 105.069534 1043.075195 108.958267 1538.748535 110.071495 1843.053711 113.070778 12321.827148 113.963791 74893.710938 114.091438 401546.09375 114.970734 6204.104004 115.054489 1944.019653 115.087067 2411.834229 115.094803 34078.507812 115.979256 2177.069824 116.070793 6692.681152 117.057373 5971.474121 117.979919 1562.92041 118.065216 145564.875 118.086281 282803.9375 119.060829 1596.580688 119.068665 14558.308594 119.090096 17990.763672 120.080673 1196.927246 122.274063 931.798889 125.961479 1289.280884 128.95105 2148.084717 129.102066 15856.439453 129.952621 2341.852295 130.065323 14860.541992 130.086304 14899.727539 130.105942 1462.391846 131.072723 6134.295898 131.974335 49166.914062 132.080963 92377.210938 132.967941 1253.046509 133.064362 1182.581299 133.084412 16499.701172 134.060974 1166.840332 134.070892 1890.365479 135.945816 2177.452148 136.945389 1338.198608 137.98703 15141.944336 138.985977 10603.055664 141.101944 1178.138672 141.958511 4770.973145 142.065231 8989.652344 142.086365 9606.262695 143.06926 1248.653198 144.066055 1525.061768 144.080948 4273.110352 144.101608 1201.86145 146.961823 1567.781494 147.113144 7922.518555 147.962997 4652.952637 148.535889 1119.196289 149.985016 8720.766602 153.955795 1583.374268 159.077652 4098.237305 159.091537 76289.054688 159.969177 7672.946777 160.04245 5171.490234 160.061859 2435.591797 160.075592 61185.191406 160.095398 24091.564453 160.132935 21762.826172 161.044632 1263.87915 161.080383 10166.348633 161.096573 7519.681641 161.134796 1591.929443 162.054901 13615.375 162.076675 1967.654297 162.11232 3772.366211 166.866211 1218.761963 END IONS BEGIN IONS TITLE=CCMSLIB00016338530 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338530 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338530 SCANS=125 55.054684 24313.369141 55.934883 5351.16748 56.04985 13699.323242 56.9352 1210.000854 56.942596 1613.79541 56.965153 1598.0448 57.033928 1243.929443 57.057648 1180.149414 57.070351 2225.959961 58.065399 3447.174805 60.044796 5429.26709 60.081097 6887.196289 61.011051 15620.041992 68.049942 1639.349731 69.033691 1627.223755 69.07016 8007.602051 70.065392 25037.841797 71.049408 18807.482422 71.068649 2191.28833 72.044609 4310.852539 72.081009 995354.25 72.937309 14125.21875 73.028725 1633.005127 73.077927 5278.509766 73.084297 52751.492188 74.060295 2240.276611 75.852829 986.667542 78.950134 1426.7052 81.069847 1825.872437 83.049248 1151.217651 84.04435 2625.769287 84.080872 35057.230469 84.959785 7751.4375 85.028542 1564.584229 85.084274 1362.544067 86.096474 39382.304688 87.099838 2434.463867 90.054932 40866.910156 90.947502 10252.180664 91.058792 1642.473145 96.044342 1996.999756 97.028442 2358.610596 98.060974 1102.337402 98.096329 1982.29126 99.043884 2082.042725 99.080368 2176.574463 100.075676 5471.402344 101.059715 11218.384766 102.054916 2021.202271 102.970345 1187.052979 104.052681 8660.073242 104.070366 936.87677 105.069534 1043.075195 108.958267 1538.748535 110.071495 1843.053711 113.070778 12321.827148 113.963791 74893.710938 114.091438 401546.09375 114.970734 6204.104004 115.054489 1944.019653 115.087067 2411.834229 115.094803 34078.507812 115.979256 2177.069824 116.070793 6692.681152 117.057373 5971.474121 117.979919 1562.92041 118.065216 145564.875 118.086281 282803.9375 119.060829 1596.580688 119.068665 14558.308594 119.090096 17990.763672 120.080673 1196.927246 122.274063 931.798889 125.961479 1289.280884 128.95105 2148.084717 129.102066 15856.439453 129.952621 2341.852295 130.065323 14860.541992 130.086304 14899.727539 130.105942 1462.391846 131.072723 6134.295898 131.974335 49166.914062 132.080963 92377.210938 132.967941 1253.046509 133.064362 1182.581299 133.084412 16499.701172 134.060974 1166.840332 134.070892 1890.365479 135.945816 2177.452148 136.945389 1338.198608 137.98703 15141.944336 138.985977 10603.055664 141.101944 1178.138672 141.958511 4770.973145 142.065231 8989.652344 142.086365 9606.262695 143.06926 1248.653198 144.066055 1525.061768 144.080948 4273.110352 144.101608 1201.86145 146.961823 1567.781494 147.113144 7922.518555 147.962997 4652.952637 148.535889 1119.196289 149.985016 8720.766602 153.955795 1583.374268 159.077652 4098.237305 159.091537 76289.054688 159.969177 7672.946777 160.04245 5171.490234 160.061859 2435.591797 160.075592 61185.191406 160.095398 24091.564453 160.132935 21762.826172 161.044632 1263.87915 161.080383 10166.348633 161.096573 7519.681641 161.134796 1591.929443 162.054901 13615.375 162.076675 1967.654297 162.11232 3772.366211 166.866211 1218.761963 END IONS BEGIN IONS TITLE=CCMSLIB00016338531 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-aminovaleric acid-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(NC(C)=O)C(=O)O INCHI=InChI=1S/C7H13NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=BSYFPUSAWVWWDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338531 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338531 SCANS=126 51.645008 1176.087646 53.038971 1283.005737 53.507881 1083.470215 53.659569 1066.072998 54.443302 1260.74939 55.018303 3419.923828 55.05468 89040.054688 55.934849 12988.381836 56.049911 5708.47998 56.942654 18866.931641 56.965195 146810.203125 57.033813 11004.489258 57.057869 2433.236572 57.070362 7746.84082 58.008968 1206.293823 58.065548 12681.865234 59.049591 2083.609619 60.044891 5715.937012 61.01104 8454.552734 67.054596 2534.156494 67.510109 1935.440918 69.033775 2061.199707 69.070251 8781.427734 70.013069 1926.928711 70.065384 6495.281738 71.049347 30119.121094 71.085899 2620.75708 72.044533 11260.953125 72.080994 2946279.5 72.937248 69028.75 73.028694 6619.504883 73.077942 6943.630371 73.084282 74566.21875 73.93808 1705.796753 74.096611 3322.237061 74.975632 5978.508789 79.017975 9146.192383 79.054436 2345.076172 81.033653 1569.007812 81.069962 7981.663086 82.017662 16311.076172 83.007385 3655.136719 83.049248 8069.258301 84.014992 1989.376953 84.080872 17935.541016 84.959732 75840.929688 85.028595 3643.350098 85.064995 2871.378418 85.084183 1551.696045 86.060097 13723.702148 86.096352 29236.65625 87.0439 11368.227539 87.0634 2541.040527 88.023087 3526.07251 89.939751 1803.714844 90.054909 63773.867188 90.947617 56476.355469 91.017204 3179.074463 91.022766 70021.726562 91.053734 2098.419678 91.524834 2126.415771 92.985771 1647.589478 95.025284 8791.21875 95.049324 1872.359497 95.085381 2836.356445 96.014969 2720.055908 96.033531 2131.817139 96.041626 2050.501953 96.081009 1397.145142 97.022766 10024.049805 97.064957 6690.290527 97.968796 5488.09668 97.978241 1891.81189 97.99144 3532.261719 98.012108 2107.745117 98.060013 3407.452881 98.096321 1556.269043 98.975143 6444.604492 99.043922 5659.905273 99.080269 3292.876465 99.091537 3531.69873 99.099548 1924.952393 100.027962 7497.650879 100.075592 60701.6875 100.990883 17354.242188 101.00705 2491.54834 101.023331 21367.283203 101.05983 6680.268555 101.079002 2396.816895 102.014717 2540.947998 102.05471 5925.226074 102.970322 12932.310547 103.02314 2973.412598 103.038956 2264.340332 104.030548 177526.40625 104.070663 3390.411133 104.53231 15830.306641 105.020149 8274.237305 105.038017 8016.939453 105.536308 2020.735962 106.009964 1776.189819 106.028656 7305.853027 106.520798 8607.116211 106.942673 1513.358276 106.983383 6745.109863 107.950516 3210.601807 108.958122 10333.117188 109.022453 2080.105957 109.040825 1930.619873 109.520439 2041.142334 110.012825 8112.915527 110.030701 7015.664551 110.048424 1626.500122 110.97509 2120.4729 111.020126 13011.050781 112.028267 2581.09375 113.035851 101939.679688 113.059761 1947.53894 113.537796 10232.450195 113.963638 360327.25 114.091309 990222.8125 114.127533 31288.478516 114.964973 6763.853516 115.006531 1906.88562 115.022888 2984.164307 115.087379 4248.601074 115.094582 39219.085938 115.526123 20973.994141 115.97908 2018.178955 116.001595 4935.413086 116.070686 2451.328857 116.985886 2732.539551 117.038239 186988.125 117.102272 3288.270508 117.540504 21258.169922 118.027931 7965.851074 118.086143 693374.0625 118.94265 2741.022461 119.001534 32396.777344 119.017387 12458.416992 119.035728 3003.453369 119.089821 23794.830078 119.515053 1668.437134 120.017242 1776.659058 120.025581 9501.427734 120.981148 3369.840088 122.040169 1741.340698 122.057877 1602.242554 125.035744 9166.34375 125.044464 1769.366943 125.961166 6860.018555 126.043671 578662.3125 126.54538 53890.363281 127.045525 7557.0 128.023422 49988.15625 128.032135 2555.446777 128.509979 1823.684448 128.950531 7933.423828 128.985687 2838.23877 129.020691 7318.538086 129.102295 2861.024414 130.045929 2080.364746 130.086258 7751.49707 130.966248 1804.726685 131.001663 3292.927979 131.062668 8485.892578 131.089157 1468.700439 131.974152 176993.375 132.043793 1912.081909 132.080719 3506.968506 132.978424 2349.900879 133.016968 8451.663086 133.03363 2716.789307 135.048859 9665.182617 135.066681 6371.65625 135.945389 3074.062012 136.020844 1933.034424 136.953644 2495.029297 137.011902 13015.908203 137.028885 291358.625 137.082108 3574.283447 137.51506 8561.595703 137.53035 24293.736328 137.551941 9285.234375 137.986465 1521.698853 138.043427 8177.648438 138.052429 5590.911621 138.066315 3300.545898 138.541718 2633.263916 139.051468 1540096.375 139.553177 199275.21875 140.054596 27946.587891 140.551498 1573.026733 141.054703 1728.249634 141.090973 1876.236084 141.958603 19841.519531 142.086243 50889.871094 142.122589 16841.755859 143.00174 3239.594727 143.127182 2071.448975 144.102097 2244.531738 145.01709 16413.777344 145.026169 1440.361084 146.034256 48895.554688 146.535797 6393.920898 146.96196 1697.30896 146.99649 6209.88916 147.518799 1653.218262 147.546356 2993.538574 148.00444 7800.953125 148.056686 82628.117188 148.536972 8421.742188 148.558456 9973.163086 148.976501 5744.268555 149.01178 3193.646484 149.14183 1631.778198 149.984756 12232.484375 150.979782 1905.461914 151.028076 2860.073486 153.95575 1398.578491 154.989868 2677.99707 157.009995 7036.936523 158.996887 2512.044922 159.063934 3447.408447 159.121017 7022.467285 159.149811 6143.921387 159.565063 3226.919434 159.969269 23998.462891 160.042908 3143.717041 160.076309 11735.193359 160.096725 21012.259766 160.109085 2217.561523 160.133118 16719.419922 161.012466 12002.355469 161.029282 6359.049805 161.064407 16379.083008 161.107468 3263.287598 163.027695 79458.984375 163.061783 8236.711914 175.028046 13449.40918 179.022278 1746.251221 END IONS BEGIN IONS TITLE=CCMSLIB00016338532 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 5-aminovaleric acid-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCC(=O)O INCHI=InChI=1S/C7H13NO3/c1-6(9)8-5-3-2-4-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11) INCHIAUX=TZZSWAXSIGWXOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338532 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338532 SCANS=127 55.018372 1552.396973 55.05471 316875.625 56.049957 3406.279297 56.058029 8297.97168 57.033981 2073.496826 57.070271 1671.567749 58.062622 2972.421875 58.065491 64018.871094 58.068108 3583.952393 59.04958 55014.4375 59.073254 3090.955078 60.081215 972646.9375 61.084507 11703.333008 64.016045 1820.564819 70.065437 56188.691406 72.081017 33665.863281 73.0289 3526.778809 73.065102 2645.55957 74.060333 3088.504883 82.065491 2080.463867 83.049248 180219.203125 84.052345 2243.916504 84.080864 9745.589844 84.959496 2129.858154 86.060043 7209.707031 86.096596 7839.891113 87.044029 3516.196289 88.075729 290491.25 89.0793 2232.505859 90.976799 2208.898193 95.060478 11030.217773 96.080841 3658.412842 98.060234 3216.738037 98.096413 4453.979492 100.075668 74056.929688 101.059715 1474871.5 102.054924 29656.837891 102.063011 33809.410156 111.055176 10778.506836 113.07106 24863.765625 113.963814 7345.294434 114.054863 18369.050781 114.073936 2260.935059 114.091225 36573.546875 114.127548 3488.612061 115.095177 1846.691162 116.047043 139289.34375 116.070549 8145.586914 117.050949 6563.352051 117.990364 8435.504883 118.064926 2131.571289 118.086319 2610.04248 118.991692 4691.986816 119.98764 11206.457031 120.023582 3049.000244 123.055046 16226.574219 124.07576 2797.529297 124.938187 2428.955078 125.002464 3798.474365 126.091568 2284.845459 130.086029 3868.0979 136.000397 6177.005859 137.989182 16185.054688 137.998627 9019.461914 138.03331 2212.815918 140.463837 2110.421875 141.065872 14565.3125 142.086792 13822.908203 142.122589 4264.769043 142.938522 3930.480469 142.948151 2607.609131 144.101837 7272.496582 159.063339 14657.813477 159.076874 10612.799805 159.149063 3960.717285 160.096954 5976353.5 160.133133 2725287.0 161.100418 262609.78125 161.136841 118254.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016338533 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338533 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338533 SCANS=128 91.05455 9344.692383 100.075897 8425.960938 105.07032 5298.357422 113.963463 28635.947266 114.091248 266851.6875 115.094482 28050.712891 118.085808 206617.140625 119.085648 9270.910156 119.958076 4993.223633 120.024139 21140.746094 125.059624 5759.951172 131.973618 6461.402832 133.064484 5640.726562 137.98642 10929.854492 138.033676 149145.859375 142.086319 25745.386719 143.040405 8148.484375 145.752197 5317.564453 159.989319 21480.107422 160.096848 8495.771484 160.112213 5571.631348 161.049469 159698.375 161.096664 19509.951172 161.13298 64777.933594 162.043259 10057.092773 182.109009 5823.216309 END IONS BEGIN IONS TITLE=CCMSLIB00016338534 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C4:0 (delta mass:70.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C7H13NO3/c1-3-4-6(9)8-5(2)7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=DTIMTCJMOWXMGT-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338534 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338534 SCANS=129 55.018326 15356.210938 55.054749 5456.606445 55.934902 82016.453125 56.049988 5981.960938 56.662292 864.60498 56.935364 2325.318359 56.94273 7625.557617 56.96526 9047.785156 57.005215 799.700867 57.034081 1494.424072 57.070713 982.63147 58.065624 39432.589844 59.049503 1413.487671 59.955185 899.573669 60.081215 4737.634766 61.011055 1045.865234 67.054756 4676.854492 69.034073 1350.802246 69.070236 2203.154785 70.065598 5593.643555 70.958351 4343.124512 71.049484 443884.28125 71.085876 8631.294922 71.929619 1644.211914 72.044708 278662.03125 72.052788 24297.539062 72.08107 22080.964844 72.937431 42148.15625 73.028725 4137.671875 73.04789 8547.367188 73.94529 6176.29541 74.096603 1753.268677 78.949959 4435.578613 81.070076 4112.366699 83.049187 4365.17627 84.080971 13353.126953 85.064873 2726.162842 88.075737 23660.986328 88.968536 21522.460938 89.939857 2650.747314 90.054993 1219380.25 90.947655 41642.410156 91.052551 4066.477783 91.058281 49075.464844 95.049225 2097.928223 95.085579 5961.529297 96.960129 1469.738892 97.007484 1180.330566 97.064865 22717.431641 97.968933 1139.584595 98.060051 2498.560547 98.068329 1742.859985 99.043709 1950.539551 100.038673 1530.2323 100.075676 247412.25 100.112022 7294.507324 101.059647 10234.779297 101.073334 1845.219482 101.078957 15036.371094 102.062454 1344.755005 103.895592 944.319763 105.069885 7301.213867 105.934906 5251.225586 106.97892 2163.912842 106.991608 1772.058228 107.950264 14635.991211 108.958206 5235.481934 112.075813 1261.89978 113.059799 15170.598633 113.079269 1291.501099 113.963707 138117.171875 114.037224 1434.716064 114.055084 2042.245972 114.091423 12424.254883 114.127731 124381.742188 114.530876 1663.394531 114.970856 6756.978516 115.086388 1802.252075 115.131317 13435.838867 116.077866 1460.296143 117.958878 1763.945923 118.086342 19527.355469 119.085533 1357.046997 123.044312 1994.377075 123.080414 1876.567017 123.535767 1595.196167 123.583687 6041.297852 125.002571 5211.794434 125.961014 23010.859375 127.520065 1386.895752 128.950668 87998.765625 129.951797 3716.901367 130.966232 2302.084229 131.974182 58719.5625 132.043503 1702.688721 133.064758 1350.429321 133.101639 1681.816772 135.945328 46838.230469 136.187012 1111.086182 137.59935 26821.042969 137.986893 25809.894531 138.033249 1590.032715 138.100922 5453.234375 138.541504 1528.350952 140.059937 1736.738403 141.054962 5212.628906 141.090881 11696.660156 141.958633 11993.125 142.086304 513491.3125 143.08992 45888.207031 146.961288 61511.339844 147.546722 1773.521606 147.963089 2220.09375 148.039154 2194.135742 148.976852 1554.267456 149.985321 1606.123169 153.955917 24138.048828 154.956924 1455.731812 159.067078 1662.171875 159.079803 1336.23291 159.969482 11126.168945 160.039902 1505.594482 160.075302 4618.224609 160.096985 35915.167969 160.13327 95919.40625 161.048203 1728.517822 161.059982 4932.326172 161.071793 2105.170166 161.097153 3687.474609 161.107605 13725.944336 161.136734 8429.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016338535 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338535 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338535 SCANS=130 51.645008 1176.087646 53.038971 1283.005737 53.507881 1083.470215 53.659569 1066.072998 54.443302 1260.74939 55.018303 3419.923828 55.05468 89040.054688 55.934849 12988.381836 56.049911 5708.47998 56.942654 18866.931641 56.965195 146810.203125 57.033813 11004.489258 57.057869 2433.236572 57.070362 7746.84082 58.008968 1206.293823 58.065548 12681.865234 59.049591 2083.609619 60.044891 5715.937012 61.01104 8454.552734 67.054596 2534.156494 67.510109 1935.440918 69.033775 2061.199707 69.070251 8781.427734 70.013069 1926.928711 70.065384 6495.281738 71.049347 30119.121094 71.085899 2620.75708 72.044533 11260.953125 72.080994 2946279.5 72.937248 69028.75 73.028694 6619.504883 73.077942 6943.630371 73.084282 74566.21875 73.93808 1705.796753 74.096611 3322.237061 74.975632 5978.508789 79.017975 9146.192383 79.054436 2345.076172 81.033653 1569.007812 81.069962 7981.663086 82.017662 16311.076172 83.007385 3655.136719 83.049248 8069.258301 84.014992 1989.376953 84.080872 17935.541016 84.959732 75840.929688 85.028595 3643.350098 85.064995 2871.378418 85.084183 1551.696045 86.060097 13723.702148 86.096352 29236.65625 87.0439 11368.227539 87.0634 2541.040527 88.023087 3526.07251 89.939751 1803.714844 90.054909 63773.867188 90.947617 56476.355469 91.017204 3179.074463 91.022766 70021.726562 91.053734 2098.419678 91.524834 2126.415771 92.985771 1647.589478 95.025284 8791.21875 95.049324 1872.359497 95.085381 2836.356445 96.014969 2720.055908 96.033531 2131.817139 96.041626 2050.501953 96.081009 1397.145142 97.022766 10024.049805 97.064957 6690.290527 97.968796 5488.09668 97.978241 1891.81189 97.99144 3532.261719 98.012108 2107.745117 98.060013 3407.452881 98.096321 1556.269043 98.975143 6444.604492 99.043922 5659.905273 99.080269 3292.876465 99.091537 3531.69873 99.099548 1924.952393 100.027962 7497.650879 100.075592 60701.6875 100.990883 17354.242188 101.00705 2491.54834 101.023331 21367.283203 101.05983 6680.268555 101.079002 2396.816895 102.014717 2540.947998 102.05471 5925.226074 102.970322 12932.310547 103.02314 2973.412598 103.038956 2264.340332 104.030548 177526.40625 104.070663 3390.411133 104.53231 15830.306641 105.020149 8274.237305 105.038017 8016.939453 105.536308 2020.735962 106.009964 1776.189819 106.028656 7305.853027 106.520798 8607.116211 106.942673 1513.358276 106.983383 6745.109863 107.950516 3210.601807 108.958122 10333.117188 109.022453 2080.105957 109.040825 1930.619873 109.520439 2041.142334 110.012825 8112.915527 110.030701 7015.664551 110.048424 1626.500122 110.97509 2120.4729 111.020126 13011.050781 112.028267 2581.09375 113.035851 101939.679688 113.059761 1947.53894 113.537796 10232.450195 113.963638 360327.25 114.091309 990222.8125 114.127533 31288.478516 114.964973 6763.853516 115.006531 1906.88562 115.022888 2984.164307 115.087379 4248.601074 115.094582 39219.085938 115.526123 20973.994141 115.97908 2018.178955 116.001595 4935.413086 116.070686 2451.328857 116.985886 2732.539551 117.038239 186988.125 117.102272 3288.270508 117.540504 21258.169922 118.027931 7965.851074 118.086143 693374.0625 118.94265 2741.022461 119.001534 32396.777344 119.017387 12458.416992 119.035728 3003.453369 119.089821 23794.830078 119.515053 1668.437134 120.017242 1776.659058 120.025581 9501.427734 120.981148 3369.840088 122.040169 1741.340698 122.057877 1602.242554 125.035744 9166.34375 125.044464 1769.366943 125.961166 6860.018555 126.043671 578662.3125 126.54538 53890.363281 127.045525 7557.0 128.023422 49988.15625 128.032135 2555.446777 128.509979 1823.684448 128.950531 7933.423828 128.985687 2838.23877 129.020691 7318.538086 129.102295 2861.024414 130.045929 2080.364746 130.086258 7751.49707 130.966248 1804.726685 131.001663 3292.927979 131.062668 8485.892578 131.089157 1468.700439 131.974152 176993.375 132.043793 1912.081909 132.080719 3506.968506 132.978424 2349.900879 133.016968 8451.663086 133.03363 2716.789307 135.048859 9665.182617 135.066681 6371.65625 135.945389 3074.062012 136.020844 1933.034424 136.953644 2495.029297 137.011902 13015.908203 137.028885 291358.625 137.082108 3574.283447 137.51506 8561.595703 137.53035 24293.736328 137.551941 9285.234375 137.986465 1521.698853 138.043427 8177.648438 138.052429 5590.911621 138.066315 3300.545898 138.541718 2633.263916 139.051468 1540096.375 139.553177 199275.21875 140.054596 27946.587891 140.551498 1573.026733 141.054703 1728.249634 141.090973 1876.236084 141.958603 19841.519531 142.086243 50889.871094 142.122589 16841.755859 143.00174 3239.594727 143.127182 2071.448975 144.102097 2244.531738 145.01709 16413.777344 145.026169 1440.361084 146.034256 48895.554688 146.535797 6393.920898 146.96196 1697.30896 146.99649 6209.88916 147.518799 1653.218262 147.546356 2993.538574 148.00444 7800.953125 148.056686 82628.117188 148.536972 8421.742188 148.558456 9973.163086 148.976501 5744.268555 149.01178 3193.646484 149.14183 1631.778198 149.984756 12232.484375 150.979782 1905.461914 151.028076 2860.073486 153.95575 1398.578491 154.989868 2677.99707 157.009995 7036.936523 158.996887 2512.044922 159.063934 3447.408447 159.121017 7022.467285 159.149811 6143.921387 159.565063 3226.919434 159.969269 23998.462891 160.042908 3143.717041 160.076309 11735.193359 160.096725 21012.259766 160.109085 2217.561523 160.133118 16719.419922 161.012466 12002.355469 161.029282 6359.049805 161.064407 16379.083008 161.107468 3263.287598 163.027695 79458.984375 163.061783 8236.711914 175.028046 13449.40918 179.022278 1746.251221 END IONS BEGIN IONS TITLE=CCMSLIB00016338536 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338536 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338536 SCANS=131 74.254044 0.0 74.254654 0.0 74.255257 0.0 75.436943 0.0 75.437561 0.0 75.438179 0.0 75.440666 1790.831299 75.443153 0.0 75.443779 0.0 75.444397 0.0 75.492905 0.0 75.49353 0.0 75.494148 0.0 75.496635 1902.989746 75.499107 0.0 75.499725 0.0 75.500351 0.0 86.054451 0.0 86.055206 0.0 86.055969 0.0 86.060509 28353.837891 86.064995 0.0 86.06575 0.0 86.066505 0.0 86.090752 0.0 86.091507 0.0 86.092262 0.0 86.096809 25867.523438 86.101372 0.0 86.102127 0.0 86.10289 0.0 87.075806 0.0 87.076576 0.0 87.077347 0.0 87.080429 2581.882324 87.084274 0.0 87.085045 0.0 87.085815 0.0 88.07 0.0 88.070786 0.0 88.071564 0.0 88.076271 13358.519531 88.080971 0.0 88.081757 0.0 88.082542 0.0 88.964203 0.0 88.964996 0.0 88.965797 0.0 88.968979 2160.733154 88.972145 0.0 88.972946 0.0 88.97374 0.0 90.048523 0.0 90.049332 0.0 90.05014 0.0 90.055817 64922.113281 90.061325 0.0 90.062134 0.0 90.06295 0.0 90.941673 0.0 90.942497 0.0 90.943321 0.0 90.948257 36374.621094 90.953354 0.0 90.954178 0.0 90.955002 0.0 91.943779 0.0 91.944611 0.0 91.94545 0.0 91.948799 2499.414795 91.952133 0.0 91.952972 0.0 91.953804 0.0 93.214531 0.0 93.215385 0.0 93.21624 0.0 93.21965 1940.359863 93.223038 0.0 93.223892 0.0 93.224747 0.0 97.962402 0.0 97.963326 0.0 97.964241 0.0 97.968842 8410.182617 97.97435 0.0 97.975273 0.0 97.976189 0.0 99.942604 0.0 99.94355 0.0 99.944504 0.0 99.948296 2145.266602 99.953033 0.0 99.953979 0.0 99.954926 0.0 100.068771 0.0 100.069725 0.0 100.070671 0.0 100.07637 8574.527344 100.081108 0.0 100.082062 0.0 100.083008 0.0 101.054955 0.0 101.055916 0.0 101.056885 0.0 101.060738 2535.227295 101.06459 0.0 101.065552 0.0 101.066513 0.0 101.632683 0.0 101.633659 0.0 101.634628 0.0 101.638519 1919.558105 101.642395 0.0 101.643364 0.0 101.644333 0.0 103.742828 0.0 103.743835 0.0 103.744835 0.0 103.748848 1710.309814 103.752853 0.0 103.753853 0.0 103.75486 0.0 104.02404 0.0 104.025047 0.0 104.026054 0.0 104.03109 3919.454346 104.036118 0.0 104.037125 0.0 104.038132 0.0 104.063301 0.0 104.064308 0.0 104.065315 0.0 104.071358 11090.393555 104.076324 0.0 104.077332 0.0 104.078339 0.0 104.099495 0.0 104.100502 0.0 104.101509 0.0 104.107552 32864.972656 104.113647 0.0 104.114655 0.0 104.115662 0.0 107.943558 0.0 107.944618 0.0 107.945686 0.0 107.951004 3654.400391 107.956314 0.0 107.957382 0.0 107.958443 0.0 108.9505 0.0 108.951576 0.0 108.952652 0.0 108.958046 3857.938477 108.963417 0.0 108.9645 0.0 108.965576 0.0 113.028992 0.0 113.030136 0.0 113.031273 0.0 113.035835 2429.329102 113.04039 0.0 113.041534 0.0 113.042671 0.0 113.949875 0.0 113.951027 0.0 113.952179 0.0 113.963722 471612.21875 113.975243 0.0 113.976402 0.0 113.977554 0.0 114.079193 0.0 114.080345 0.0 114.081505 0.0 114.091904 109959.148438 114.099991 0.0 114.101151 0.0 114.102303 0.0 117.030418 0.0 117.031624 0.0 117.032822 0.0 117.038826 3441.237793 117.044922 0.0 117.046127 0.0 117.047325 0.0 118.055557 0.0 118.05677 0.0 118.057991 0.0 118.065292 27784.972656 118.072525 0.0 118.073738 0.0 118.074959 0.0 118.076172 0.0 118.077393 0.0 118.078606 0.0 118.085907 73958.421875 118.093185 1842.264038 118.098053 0.0 118.099274 0.0 118.100487 0.0 118.935158 0.0 118.936386 0.0 118.937622 0.0 118.942543 3567.841309 118.948654 0.0 118.949883 0.0 118.951111 0.0 125.952446 0.0 125.953789 0.0 125.955124 0.0 125.960487 3245.0271 125.967056 0.0 125.968399 0.0 125.969742 0.0 126.032799 0.0 126.034142 0.0 126.035477 0.0 126.036819 0.0 126.043533 16913.53125 126.051704 0.0 126.053047 0.0 126.05439 0.0 128.940964 0.0 128.942352 0.0 128.943741 0.0 128.950684 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154.963989 0.0 154.96582 0.0 154.967651 0.0 159.952194 0.0 159.954117 0.0 159.956039 0.0 159.969467 44768.488281 159.981644 0.0 159.983566 0.0 159.985489 0.0 160.060364 0.0 160.062286 0.0 160.064209 0.0 160.075729 16029.511719 160.085144 0.0 160.09668 20903.242188 160.105576 0.0 160.107498 0.0 160.109406 0.0 160.117096 0.0 160.119019 0.0 160.120941 0.0 160.132477 28173.054688 160.144012 0.0 160.145935 0.0 160.147858 0.0 181.813507 0.0 181.815842 0.0 181.818161 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338537 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338537 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338537 SCANS=132 74.253204 0.0 74.253807 0.0 74.254417 0.0 78.946045 0.0 78.946716 0.0 78.94738 0.0 78.950706 958.888184 78.953308 0.0 78.953979 0.0 78.954643 0.0 84.076256 0.0 84.076981 0.0 84.077713 0.0 84.081375 2006.774658 84.084297 0.0 84.08503 0.0 84.085762 0.0 84.954002 0.0 84.95475 0.0 84.95549 0.0 84.95623 0.0 84.959946 10690.520508 84.964211 0.0 84.964958 0.0 84.965698 0.0 86.090355 0.0 86.09111 0.0 86.091866 0.0 86.092628 0.0 86.096413 18465.439453 86.1026 0.0 86.103355 0.0 86.104111 0.0 86.104874 0.0 88.017204 0.0 88.01799 0.0 88.018776 0.0 88.021904 875.029968 88.025032 0.0 88.02581 0.0 88.026596 0.0 89.002914 0.0 89.003716 0.0 89.004509 0.0 89.007698 806.750244 89.010872 0.0 89.011665 0.0 89.012466 0.0 89.959129 0.0 89.959938 0.0 89.960747 0.0 89.964798 1067.206787 89.968033 0.0 89.968842 0.0 89.96965 0.0 90.201607 0.0 90.202423 0.0 90.203232 0.0 90.206482 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114.074409 0.0 114.075569 0.0 114.080193 4659.749512 114.083656 0.0 114.084816 0.0 114.085968 0.0 114.086082 0.0 114.091866 140941.5625 114.103302 0.0 114.104462 0.0 114.105614 0.0 114.963669 0.0 114.964844 0.0 114.966011 0.0 114.971855 1863.951294 114.977699 0.0 114.978874 0.0 114.980042 0.0 115.047897 0.0 115.049072 0.0 115.05024 0.0 115.054924 1067.916382 115.058311 0.0 115.059479 0.0 115.060654 0.0 115.085243 0.0 115.086411 0.0 115.087585 0.0 115.088753 0.0 115.094612 14769.18457 115.102928 0.0 115.104095 0.0 115.10527 0.0 115.106438 0.0 115.963989 0.0 115.965172 0.0 115.966354 0.0 115.972275 1803.290405 115.979507 8385.766602 115.986351 0.0 115.987534 0.0 115.988724 0.0 116.097809 0.0 116.098999 0.0 116.100182 0.0 116.101372 0.0 116.107307 9302.057617 116.114555 0.0 116.115746 0.0 116.116928 0.0 116.118118 0.0 116.965416 0.0 116.966614 0.0 116.967812 0.0 116.973816 1436.415039 116.978607 0.0 116.979805 0.0 116.981003 0.0 117.97258 0.0 117.973793 0.0 117.975006 0.0 117.979866 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137.974915 0.0 137.976456 0.0 137.977997 0.0 137.979538 0.0 137.987213 8701.458984 137.996658 0.0 137.998184 0.0 137.999725 0.0 138.001266 0.0 138.025879 0.0 138.027405 0.0 138.028946 0.0 138.035095 907.295044 138.041245 0.0 138.042786 0.0 138.044327 0.0 138.976715 0.0 138.978256 0.0 138.979813 0.0 138.987595 3801.153809 138.995438 0.0 138.996994 0.0 138.99855 0.0 141.948364 0.0 141.949966 0.0 141.951569 0.0 141.959595 3339.852051 141.967606 0.0 141.969208 0.0 141.970825 0.0 142.076782 0.0 142.078384 0.0 142.079987 0.0 142.088028 3874.643555 142.096054 0.0 142.097656 0.0 142.099258 0.0 143.144547 0.0 143.146179 0.0 143.147797 0.0 143.154297 1153.936401 143.162399 0.0 143.164032 0.0 143.165649 0.0 146.950226 0.0 146.95192 0.0 146.953613 0.0 146.962067 3085.994141 146.970505 0.0 146.972198 0.0 146.973892 0.0 147.952255 0.0 147.953964 0.0 147.955658 0.0 147.964203 1758.127441 147.970795 0.0 147.972504 0.0 147.974213 0.0 149.971405 0.0 149.97316 0.0 149.974899 0.0 149.976639 0.0 149.985352 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161.156189 0.0 161.158127 0.0 161.167831 3974.762451 161.177536 0.0 161.179474 0.0 161.181412 0.0 161.995834 0.0 161.997787 0.0 161.999741 0.0 162.009521 1663.794922 162.019302 0.0 162.021255 0.0 162.023209 0.0 162.103439 0.0 162.105408 0.0 162.107361 0.0 162.115189 1011.991333 162.123032 0.0 162.124985 0.0 162.126938 0.0 186.86232 0.0 186.864731 0.0 186.867157 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338538 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 5-aminovaleric acid-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCC(=O)O INCHI=InChI=1S/C7H13NO3/c1-6(9)8-5-3-2-4-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11) INCHIAUX=TZZSWAXSIGWXOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338538 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338538 SCANS=133 51.926353 2748.351318 52.738197 2593.159668 52.788094 2681.625244 52.790695 3467.367676 53.039055 5082.887207 55.054752 266300.34375 56.050037 7169.307617 57.045227 87123.570312 57.76358 3353.869141 58.065525 52871.734375 58.067986 4104.60791 59.049614 52641.183594 59.073612 3816.549805 60.081242 703818.4375 65.223129 3625.71167 68.049774 6999.649902 69.033791 8606.276367 70.065407 56382.554688 71.060684 33568.171875 72.044525 9005.282227 72.355194 3539.409424 73.028679 7529.822754 73.064934 6304.426758 74.071579 53761.214844 78.924965 3161.757324 82.065254 24857.166016 83.049271 155365.640625 84.080833 6484.799805 86.060112 134630.53125 87.044121 258569.046875 88.075722 218169.5625 90.055016 24695.583984 90.091225 10457.302734 96.044167 6366.053223 96.080727 83694.773438 97.075912 4850.86084 98.059944 4526.407227 98.090424 4018.16333 98.096199 20935.21875 100.075706 103823.429688 100.086723 13112.084961 101.059723 1155412.75 102.055122 21458.998047 102.060661 3406.626709 102.09137 10561.475586 104.070572 230059.484375 114.055038 31583.269531 114.091347 264395.53125 115.049568 5102.441406 116.047279 44643.632812 118.086288 6314.469238 120.661018 4018.118164 124.075272 9275.741211 125.070953 93281.5625 129.066132 6849.858398 142.049606 10170.837891 142.061188 26722.638672 142.086456 103756.1875 142.097351 13855.672852 143.081589 6161.658203 160.096817 4469311.0 160.10817 573701.6875 160.133087 2156431.0 160.143433 55169.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016338539 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338539 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338539 SCANS=134 76.176384 3773.006104 83.049591 3477.811035 86.060471 4702.896973 86.096802 8817.995117 87.044273 4414.375 88.93264 7918.563477 89.940582 4405.01123 90.055489 17391.480469 90.942902 5861.572266 90.948174 81623.382812 94.949799 3034.102539 96.08094 5428.058105 96.089684 2982.141113 97.969154 30894.789062 98.060432 14592.291992 99.044594 3805.480469 100.047714 12963.164062 100.075943 16044.821289 101.059998 14047.277344 104.107452 7195.726562 105.53656 3751.459473 106.942444 5889.37793 107.950836 4482.768066 108.958488 11231.6875 113.963966 732596.5625 114.091591 6174034.0 115.979401 3523.491699 118.086433 4585237.0 118.943008 8874.375977 124.075775 3963.789551 124.953033 5102.266113 125.961205 5021.472656 129.024185 7412.033691 130.966751 9576.675781 131.974258 214688.96875 132.080795 35540.667969 133.084442 24434.199219 136.953781 8582.883789 141.958679 58695.902344 142.031509 3991.400879 142.086258 209595.46875 142.12294 8355.46582 148.977356 10017.151367 154.991455 4469.877441 159.969284 42094.984375 160.042496 91708.429688 160.076141 61283.59375 160.096649 106348.601562 160.132751 21781.488281 163.794235 4132.734375 164.832962 3668.763672 END IONS BEGIN IONS TITLE=CCMSLIB00016338540 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C4:0 (delta mass:70.042) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C7H13NO3/c1-3-4-6(9)8-5(2)7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=DTIMTCJMOWXMGT-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338540 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338540 SCANS=135 50.206593 1296.109863 55.018394 17999.076172 55.054813 112729.78125 55.934925 2420.676514 56.04998 5350.959961 56.058132 9304.791992 56.94273 9919.460938 56.965336 8094.53125 57.033989 8087.671387 57.057785 1276.752319 57.070442 57661.753906 58.06562 4812.052246 58.995365 1302.663818 59.049721 13930.740234 60.081211 3065.726318 61.011131 48233.464844 65.289558 1152.854004 67.054634 13755.263672 69.033836 5360.424316 69.070198 14289.116211 70.065392 17485.998047 71.049522 332359.375 71.06913 4484.633789 71.086182 1125.508301 72.044754 198246.1875 72.052971 11239.749023 72.081131 1223803.625 72.937469 23607.828125 73.028763 3101.094971 73.047867 2479.649658 73.065125 5465.316895 73.084503 10285.099609 74.096626 2837.868896 75.026619 8364.766602 76.039635 29964.449219 79.054413 8368.438477 81.033607 2593.587158 81.070175 20080.289062 82.073639 1839.874512 83.012909 8469.023438 83.049431 47419.601562 83.086166 1475.988037 84.052742 34731.332031 84.0811 2025.232178 84.959717 1344.622681 85.010918 1157.894897 85.028702 18538.878906 85.053581 2136.616211 85.064995 24628.216797 86.060242 10486.001953 86.096497 6802.743164 87.026573 18293.412109 88.075798 18011.042969 90.055099 877112.6875 90.947685 20699.404297 91.053452 2417.639648 91.058762 17402.03125 95.049316 17413.117188 95.085663 23047.347656 96.052406 1207.894409 96.089058 5418.815918 97.028458 2390.459717 97.064987 27792.027344 97.101181 1428.736572 98.06031 2587.605713 98.068192 1983.587036 99.044174 21773.744141 99.080421 5514.81543 99.948044 1671.051636 100.039452 24838.017578 100.075813 544626.0 100.112366 3199.433838 101.02372 2446.493164 101.059891 60065.34375 101.078949 16482.460938 105.033134 1447.313721 105.069862 13738.556641 107.049416 1560.018066 108.95813 3117.609863 112.039268 2754.742188 112.075928 2104.066162 112.086998 1530.692871 113.05246 2734.655273 113.059868 51997.609375 113.071739 1573.626221 113.078987 10391.637695 113.963837 143663.828125 114.055695 2669.679932 114.063324 7304.457031 114.091484 159201.765625 114.127769 22749.947266 115.021263 6657.583496 115.054352 6697.072266 115.086761 92409.359375 115.094582 5556.419434 115.526093 2345.891113 117.057571 9965.586914 117.069885 5726.310059 118.065247 164861.1875 118.086334 298828.625 119.050301 1425.11499 119.068794 9797.016602 119.090225 2872.398193 123.044296 11087.55957 123.080658 12005.664062 125.059837 2411.134521 128.02388 5660.120605 128.949722 1295.581177 130.06517 2789.242676 131.073685 9276.993164 131.085495 2303.973877 131.974289 67021.132812 132.04425 2188.681641 132.080902 75558.09375 132.090714 2906.717529 132.969772 5795.333496 133.031937 33393.917969 133.065689 10199.441406 133.074921 2395.329346 133.084381 2480.814453 136.953461 2201.588867 137.029099 52420.035156 137.532196 2723.901367 137.986694 1756.297363 138.038025 7358.68457 141.054733 15101.783203 141.090668 10317.145508 141.958923 9773.178711 142.06485 11016.37207 142.086411 363631.75 142.122955 17273.044922 143.016342 48041.207031 143.025436 1235.930908 143.04953 1327.915161 143.07045 8929.208984 143.089996 14502.753906 143.126282 2402.64917 146.034317 26978.306641 148.53685 2168.664551 149.547562 2083.01123 150.007248 1963.92334 150.980301 1952.616943 154.989639 1895.085205 159.030594 1980.569824 159.066757 10159.493164 159.079391 2397.416504 159.092255 10598.051758 159.117416 2137.871338 159.149261 1797.646362 159.970001 9882.423828 160.00705 1638.831055 160.023132 5139.099121 160.03952 2582.591309 160.075989 175424.796875 160.095886 32676.125 160.111633 5165.277344 160.133011 22983.6875 161.058441 9204.96875 161.068954 10676.272461 161.080322 6558.855957 161.095963 6793.964844 161.107513 30275.271484 173.791046 1248.106323 END IONS BEGIN IONS TITLE=CCMSLIB00016338541 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 5-aminovaleric acid-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCC(=O)O INCHI=InChI=1S/C7H13NO3/c1-6(9)8-5-3-2-4-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11) INCHIAUX=TZZSWAXSIGWXOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338541 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338541 SCANS=136 77.185272 1676.741455 82.014053 2732.432373 82.065353 5954.975586 83.049309 81710.804688 84.044655 3012.681396 84.080727 3488.126709 84.959763 2576.515869 86.060173 19889.714844 86.992882 3641.581787 87.044083 9392.301758 88.039284 8405.699219 88.075783 27655.203125 88.080788 2890.886719 88.086761 2059.441895 90.054977 22919.875 90.947769 7159.803711 96.044449 4582.965332 96.080833 3472.245605 97.028412 5176.847168 98.060051 3597.166016 98.096512 3018.609619 100.024193 13030.024414 100.0392 2739.407715 100.069298 3016.874512 100.07576 47790.882812 100.086235 11362.178711 100.980469 2252.731201 101.059753 1017726.0625 102.043831 4546.478516 102.055008 28893.505859 104.070641 8885.666992 105.003242 13600.341797 108.957848 2097.037354 110.008675 7426.510254 111.028473 1531.381714 113.963669 65031.699219 113.971718 3149.873779 114.05497 117560.570312 114.091347 35899.714844 115.038979 1812.273071 115.050102 6771.846191 116.04715 22826.570312 116.070625 31755.150391 117.990227 4468.152344 118.034569 4491.321289 118.065025 1780.686157 118.08625 2291.444824 118.991417 23984.966797 119.019035 5766.870117 124.039131 3753.004395 125.071236 2203.567871 125.526962 1637.646118 128.019379 62756.496094 128.033722 3052.96582 128.05928 1679.740723 128.070557 7878.384766 130.086182 16454.794922 131.974243 30498.46875 132.019974 2902.354248 133.034302 1914.071167 135.032318 2319.353027 136.001175 4273.165039 137.002441 15391.957031 141.958908 7413.498047 142.049881 7268.505859 142.086319 24500.480469 142.097534 7609.714355 143.081497 4680.52002 145.989532 3851.230713 146.029999 12717.566406 146.486404 1799.020996 149.007996 6154.831055 150.007004 7964.066895 152.20015 1722.61853 159.970245 4114.023926 160.062042 23299.128906 160.096954 1255231.375 160.10878 172665.921875 160.133209 3059043.5 168.017273 2472.103271 END IONS BEGIN IONS TITLE=CCMSLIB00016338542 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-aminovaleric acid-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(NC(C)=O)C(=O)O INCHI=InChI=1S/C7H13NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=BSYFPUSAWVWWDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338542 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338542 SCANS=137 54.1884 1826.106567 55.055038 23838.318359 55.935211 4572.952637 56.05019 2881.437012 56.935619 5411.871094 56.965637 1909.259766 57.070656 33686.769531 59.294479 2054.793701 60.045006 2446.739258 60.081791 1903.852051 69.070686 8244.367188 70.672791 1879.421509 71.049904 2169.629639 72.081459 371496.59375 72.159081 2112.405518 72.937775 3695.399414 74.060791 2518.521973 76.039948 8154.164551 78.950432 2387.349121 82.931137 1873.04541 83.049789 2450.822754 83.086021 2253.445557 85.065399 2735.043457 86.060638 6110.619629 86.097122 4914.703613 90.948448 2467.778076 91.054588 2268.048096 94.547348 1921.688721 97.008247 4799.929688 97.101807 8325.073242 100.076393 4002.10791 100.112419 12167.792969 101.059883 3393.911621 113.963814 3027.072998 114.055092 3257.750732 114.091591 121400.632812 114.127983 32843.070312 118.065346 42447.46875 118.086403 85124.242188 125.002617 4533.768066 129.95195 1774.596802 130.06488 3398.465332 131.974442 2975.158447 132.065659 9165.575195 132.080505 13783.376953 136.971252 2595.508789 138.034515 13000.272461 142.021606 5258.241699 142.086472 8162.739746 142.12262 2432.388916 147.963089 4258.38916 154.956955 2109.584473 160.06131 3511.662598 160.075211 28942.111328 160.096878 8540.842773 160.132645 11136.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016338543 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338543 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338543 SCANS=138 90.055077 5345.858887 90.947746 20915.498047 97.96875 2736.45874 104.053307 2568.319092 108.958229 3403.637207 109.018974 1860.127808 113.963737 184019.640625 114.091423 883892.875 118.086273 666621.375 118.942833 2810.420654 125.960442 2070.07251 126.127541 4038.358887 128.950684 2969.870117 129.953033 7040.354004 131.974289 73714.359375 135.945953 3585.05542 136.944489 2215.683838 136.954102 2592.105957 141.958572 13699.175781 142.086441 26884.376953 147.963028 4008.210205 148.231888 1922.119873 149.985657 2787.816406 150.958817 2419.748291 154.990494 6531.387695 159.969849 12560.482422 160.042511 2974.500732 160.097443 10587.180664 160.180756 3330.731201 END IONS BEGIN IONS TITLE=CCMSLIB00016338544 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338544 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338544 SCANS=139 50.206593 1296.109863 55.018394 17999.076172 55.054813 112729.78125 55.934925 2420.676514 56.04998 5350.959961 56.058132 9304.791992 56.94273 9919.460938 56.965336 8094.53125 57.033989 8087.671387 57.057785 1276.752319 57.070442 57661.753906 58.06562 4812.052246 58.995365 1302.663818 59.049721 13930.740234 60.081211 3065.726318 61.011131 48233.464844 65.289558 1152.854004 67.054634 13755.263672 69.033836 5360.424316 69.070198 14289.116211 70.065392 17485.998047 71.049522 332359.375 71.06913 4484.633789 71.086182 1125.508301 72.044754 198246.1875 72.052971 11239.749023 72.081131 1223803.625 72.937469 23607.828125 73.028763 3101.094971 73.047867 2479.649658 73.065125 5465.316895 73.084503 10285.099609 74.096626 2837.868896 75.026619 8364.766602 76.039635 29964.449219 79.054413 8368.438477 81.033607 2593.587158 81.070175 20080.289062 82.073639 1839.874512 83.012909 8469.023438 83.049431 47419.601562 83.086166 1475.988037 84.052742 34731.332031 84.0811 2025.232178 84.959717 1344.622681 85.010918 1157.894897 85.028702 18538.878906 85.053581 2136.616211 85.064995 24628.216797 86.060242 10486.001953 86.096497 6802.743164 87.026573 18293.412109 88.075798 18011.042969 90.055099 877112.6875 90.947685 20699.404297 91.053452 2417.639648 91.058762 17402.03125 95.049316 17413.117188 95.085663 23047.347656 96.052406 1207.894409 96.089058 5418.815918 97.028458 2390.459717 97.064987 27792.027344 97.101181 1428.736572 98.06031 2587.605713 98.068192 1983.587036 99.044174 21773.744141 99.080421 5514.81543 99.948044 1671.051636 100.039452 24838.017578 100.075813 544626.0 100.112366 3199.433838 101.02372 2446.493164 101.059891 60065.34375 101.078949 16482.460938 105.033134 1447.313721 105.069862 13738.556641 107.049416 1560.018066 108.95813 3117.609863 112.039268 2754.742188 112.075928 2104.066162 112.086998 1530.692871 113.05246 2734.655273 113.059868 51997.609375 113.071739 1573.626221 113.078987 10391.637695 113.963837 143663.828125 114.055695 2669.679932 114.063324 7304.457031 114.091484 159201.765625 114.127769 22749.947266 115.021263 6657.583496 115.054352 6697.072266 115.086761 92409.359375 115.094582 5556.419434 115.526093 2345.891113 117.057571 9965.586914 117.069885 5726.310059 118.065247 164861.1875 118.086334 298828.625 119.050301 1425.11499 119.068794 9797.016602 119.090225 2872.398193 123.044296 11087.55957 123.080658 12005.664062 125.059837 2411.134521 128.02388 5660.120605 128.949722 1295.581177 130.06517 2789.242676 131.073685 9276.993164 131.085495 2303.973877 131.974289 67021.132812 132.04425 2188.681641 132.080902 75558.09375 132.090714 2906.717529 132.969772 5795.333496 133.031937 33393.917969 133.065689 10199.441406 133.074921 2395.329346 133.084381 2480.814453 136.953461 2201.588867 137.029099 52420.035156 137.532196 2723.901367 137.986694 1756.297363 138.038025 7358.68457 141.054733 15101.783203 141.090668 10317.145508 141.958923 9773.178711 142.06485 11016.37207 142.086411 363631.75 142.122955 17273.044922 143.016342 48041.207031 143.025436 1235.930908 143.04953 1327.915161 143.07045 8929.208984 143.089996 14502.753906 143.126282 2402.64917 146.034317 26978.306641 148.53685 2168.664551 149.547562 2083.01123 150.007248 1963.92334 150.980301 1952.616943 154.989639 1895.085205 159.030594 1980.569824 159.066757 10159.493164 159.079391 2397.416504 159.092255 10598.051758 159.117416 2137.871338 159.149261 1797.646362 159.970001 9882.423828 160.00705 1638.831055 160.023132 5139.099121 160.03952 2582.591309 160.075989 175424.796875 160.095886 32676.125 160.111633 5165.277344 160.133011 22983.6875 161.058441 9204.96875 161.068954 10676.272461 161.080322 6558.855957 161.095963 6793.964844 161.107513 30275.271484 173.791046 1248.106323 END IONS BEGIN IONS TITLE=CCMSLIB00016338545 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338545 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338545 SCANS=140 84.081055 5468.788086 85.927139 1889.73999 86.096573 2498.086426 90.054962 5426.916992 90.947792 23044.892578 97.96875 4212.518066 104.053085 4493.83252 107.950233 3210.263184 108.958427 4500.458008 113.963791 207403.4375 114.091476 467232.71875 115.979897 2204.80249 116.047653 3652.340088 118.086357 346018.4375 125.961502 2188.224121 126.128067 2532.629639 129.953339 2768.575684 131.974335 74311.671875 141.958344 13431.460938 142.086807 14669.186523 148.977325 2805.997559 154.990707 4868.446289 158.151642 1915.234619 159.96933 14055.314453 160.043091 3259.753174 160.097244 3084.760742 160.180954 2492.157227 172.794144 2677.490967 END IONS BEGIN IONS TITLE=CCMSLIB00016338546 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338546 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338546 SCANS=141 84.080872 7028.553711 89.939835 5789.393066 90.947746 15582.006836 97.968521 4405.850098 100.279694 4309.362305 101.059685 11046.461914 105.53669 5135.518555 113.96376 131299.46875 114.091408 9071969.0 118.086235 6686620.0 129.952942 7731.678711 131.97435 45404.917969 141.958618 13063.691406 142.086365 250072.71875 159.970001 7020.211914 160.096893 93049.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016338547 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338547 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338547 SCANS=142 76.035538 3926.418701 76.040016 82939.007812 79.054939 10538.947266 81.070335 6097.219238 83.086159 7243.006836 84.081612 4169.066895 85.065392 44805.148438 86.060791 5658.221191 86.097237 6166.561523 87.044678 4745.797363 88.932816 9937.641602 89.940643 6846.245117 90.05555 44084.164062 90.060791 4136.85791 90.948273 117820.65625 96.082466 2646.997314 97.029648 2938.938721 97.101822 18057.142578 97.969246 45858.402344 98.060654 9436.777344 99.948509 11926.961914 100.048149 6605.746582 100.076431 16963.033203 101.060448 5982.086426 104.07103 5921.48584 106.94294 9066.264648 107.085922 13804.609375 107.95089 6160.849609 108.958633 15976.630859 110.547279 2494.111816 112.956306 4401.712891 113.964111 1084844.125 114.091743 2050941.25 114.127167 17277.669922 115.979462 4713.408203 117.058144 3052.209229 118.06633 30458.443359 118.086609 1491692.0 118.943268 16553.517578 124.07608 3902.317871 124.112091 7057.938965 124.953484 4479.519043 125.096504 9889.488281 125.961372 6783.620605 129.024704 4657.349609 130.966736 15076.305664 131.974457 325248.09375 132.080933 12691.06543 136.953735 11792.973633 141.958771 84318.601562 142.086441 83900.875 142.122833 96606.679688 143.070587 2621.866211 148.977463 20720.466797 149.985168 3542.581543 150.956635 3232.617188 154.990173 6531.742676 159.96936 75366.0 160.042847 71542.234375 160.076553 27844.195312 160.097122 53484.371094 160.110626 5202.241211 160.133148 62706.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016338548 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338548 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338548 SCANS=143 76.040016 39208.820312 82.065689 3259.53833 84.081505 8779.660156 85.028877 2221.587402 85.065414 26631.685547 85.488663 1998.42981 86.060722 8541.869141 86.097168 17637.611328 87.044693 8757.013672 88.932716 4215.788574 89.042709 2537.501221 89.940399 4530.953125 90.055534 9598.036133 90.948303 63827.828125 91.857628 2093.430176 96.081306 8907.245117 97.06559 4766.75293 97.969444 18273.064453 98.060425 13229.775391 99.044693 5320.450684 99.948555 4549.068359 100.039871 6943.277344 100.047874 10778.551758 100.076225 16420.771484 101.060173 9517.799805 104.071243 3360.073975 104.197418 2114.401611 105.070389 3639.152344 106.942825 5141.757324 107.951286 3328.635742 108.958832 6448.681641 112.076073 5694.209961 113.964088 461030.1875 114.037682 8075.574219 114.055428 9249.012695 114.091751 984107.0 114.127754 29976.328125 115.054932 2586.312012 116.070137 2606.827637 117.057632 5788.384766 117.070747 2346.187988 118.065689 52897.269531 118.086609 698221.375 118.943138 7969.020508 123.021042 2392.87915 124.076042 5778.207031 124.953911 2622.287109 125.01722 2819.70459 125.060272 5454.727051 125.961906 3341.699951 127.493965 2109.840088 129.024521 8892.981445 130.065323 3532.999268 130.96669 9437.648438 131.069061 6597.066895 131.974472 163490.203125 132.080963 36433.957031 133.084549 28873.804688 136.953918 3452.059326 137.600433 4592.557129 141.958801 37641.1875 142.0327 4676.916504 142.049606 3364.231445 142.067047 3929.604004 142.086349 66991.515625 142.122971 4268.743652 143.069702 4969.519043 148.976944 11327.210938 154.990875 5048.601562 159.969391 36095.445312 160.042847 127559.367188 160.075928 81240.960938 160.096115 109747.367188 160.133179 43731.441406 160.169464 4546.435547 161.079193 5957.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016338549 PEPMASS=160.099 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.013) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338549 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338549 SCANS=144 55.055866 34899.480469 55.936005 7768.12793 56.051147 2688.369629 56.936424 3294.4375 57.071545 31980.435547 58.568199 1865.338867 61.012421 2147.835449 61.340176 1795.237427 62.144829 2044.407837 69.071602 6640.9375 69.378403 2102.330811 70.066856 2954.526855 72.003281 3436.376465 72.046036 2572.601562 72.08255 734456.0 72.160378 2458.246582 72.93924 2129.053955 73.085999 3111.584473 75.22477 2070.63623 76.041115 7015.795898 83.051033 3897.137451 85.905167 2215.723389 86.061951 6137.813477 86.098022 3321.566162 88.040833 3357.886475 90.949471 2511.935059 97.009285 2120.500977 97.103333 2098.924561 100.077507 4006.054932 100.114014 4249.730469 103.105766 2153.011719 109.079102 2217.422363 113.96553 3103.209473 114.039291 2221.514893 114.057289 5593.097656 114.0933 252466.171875 114.129585 10707.861328 117.059753 2215.248047 118.067101 49560.363281 118.088211 179685.6875 125.962814 2262.075928 127.00872 3865.924805 130.067764 4317.541992 131.075226 4710.837891 131.976334 2985.313721 132.067673 7521.20166 132.082779 21923.154297 133.086884 2303.340088 133.621262 2142.824707 136.898819 1814.224121 137.989059 3227.156982 138.036133 14966.107422 142.024155 4735.081543 142.087906 11664.353516 147.965561 2495.38623 160.078232 29993.505859 160.098572 10904.801758 160.135483 4316.57666 161.053345 4756.093262 163.247955 2371.964111 END IONS BEGIN IONS TITLE=CCMSLIB00016338550 PEPMASS=160.1 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0137) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338550 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338550 SCANS=145 84.081223 2138.820312 90.948082 36261.726562 94.029129 2012.992676 97.065292 2369.415283 97.969421 3746.805664 98.060036 1826.045898 99.948326 1802.580566 100.075996 336196.6875 101.079285 8236.223633 106.936378 2061.469971 107.950348 4039.462891 108.417679 1933.504272 108.958466 11009.584961 113.963821 328789.6875 114.055283 2286.061768 114.091469 111844.679688 114.127838 10338.567383 115.075378 47107.71875 118.05777 1777.922974 118.086189 25344.029297 118.943428 2615.196777 125.961128 3309.3125 128.950836 2395.36377 129.952972 12590.162109 131.974197 165941.203125 134.81105 1924.145264 135.945343 2502.804688 141.958344 29316.257812 142.086075 193738.15625 143.070129 37976.550781 143.088837 2837.012451 147.963272 9037.117188 148.977341 3009.070557 153.95578 3770.681152 154.131409 1915.213623 154.95723 2936.37085 159.96907 37847.355469 160.006378 19851.919922 160.096634 44187.304688 160.117599 2037.937134 160.132507 20481.496094 173.6427 1959.363525 END IONS BEGIN IONS TITLE=CCMSLIB00016338551 PEPMASS=160.1 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C2:0 (delta mass:42.0137) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) INCHIAUX=IHYJTAOFMMMOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338551 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338551 SCANS=146 50.382362 760.812683 50.602558 728.981689 56.050095 899.66864 56.57048 727.104309 58.220016 801.013794 66.792091 759.976196 69.070244 8173.03125 69.654106 722.047424 72.081017 10004.635742 82.463722 785.04187 86.059921 802.43335 86.096535 6864.146484 100.075951 1737.736816 106.048523 931.417603 114.091362 6132.128906 118.086052 1070.434937 131.574799 925.543518 134.072968 869.611694 158.256882 919.694824 160.075165 880.407654 160.087189 3467.614014 160.133423 1261.360107 161.107849 1750.223267 END IONS BEGIN IONS TITLE=CCMSLIB00016338552 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/t3-,5+/m1/s1 INCHIAUX=PEDXUVCGOLSNLQ-WUJLRWPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338552 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338552 SCANS=147 70.029175 483.64975 70.065506 4168.245605 71.013222 833.284546 72.044655 790.315735 73.028641 3558.678711 73.29071 537.305176 74.060287 301846.25 74.975204 976.530334 75.044281 644.612244 75.945381 999.468567 81.033607 1330.246826 84.044518 4903.960449 84.959793 3177.111816 85.028458 9352.704102 86.06002 3033.201904 87.044014 1224.987915 88.075623 2820.472656 89.007057 826.503418 90.014816 693.701599 90.947632 985.174194 93.955772 1162.041504 96.044434 722.75293 97.028328 2877.390137 98.012352 1289.297974 98.060097 29530.517578 98.961227 1224.272827 98.975525 4922.499023 102.054985 178346.546875 103.038834 3694.591553 105.020302 671.933105 106.064781 728.400757 109.02858 768.725403 110.012314 4087.229248 113.034798 655.829773 114.956512 5708.476562 115.038017 711.963745 115.963715 2390.333008 115.970734 4416.190918 116.07061 29192.123047 116.965797 2835.229004 116.972366 20817.421875 116.985123 7039.227539 117.033653 1064.289429 117.617783 658.038452 117.979744 14578.619141 119.017891 4566.651367 120.065552 362262.3125 120.981155 761.920227 126.054893 910.747803 127.038528 587.132263 128.02272 4400.454102 128.63327 577.984741 128.986084 954.067383 132.967117 4832.217773 133.974564 2629.498047 134.060211 1110.263062 134.081192 1115.425293 134.996323 8279.092773 135.044067 2470.193848 138.985519 4592.670898 139.981491 4834.950684 143.001541 1127.959473 144.065506 24425.105469 144.078629 1355.656982 144.08136 1350.486572 144.646057 654.298523 145.049576 1043.435913 146.996689 2862.596191 148.961868 1164.731445 150.977829 2475.542725 153.030701 969.748047 158.996521 6919.068848 161.012314 3992.00293 162.035812 5901.12207 162.054871 6873.890625 162.076279 9519.442383 162.091354 7016.791504 162.112473 19494.525391 163.03894 2240.337646 165.00705 870.799011 171.041763 693.44397 177.00705 5571.280273 END IONS BEGIN IONS TITLE=CCMSLIB00016338553 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/t3-,5+/m1/s1 INCHIAUX=PEDXUVCGOLSNLQ-WUJLRWPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338553 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338553 SCANS=148 56.050346 57203.867188 56.873676 1946.551636 57.034359 4731.465332 60.045197 3794.269531 60.081581 11956.879883 67.420319 2204.283936 68.988289 1885.604492 68.99704 1778.794189 69.034363 5026.036621 69.173164 2734.345947 71.050171 2192.525146 73.028969 2394.124268 74.024406 3371.437744 74.060814 124394.898438 75.946045 2398.650391 76.039993 13390.429688 79.405289 1792.581421 84.045189 3013.671387 84.960365 24424.976562 85.029213 5208.61084 86.060928 1880.415283 87.044785 3254.393066 88.040031 2388.121826 97.029152 2865.841309 98.060669 8953.132812 98.962357 1984.449219 102.055496 44550.296875 102.970749 6029.254395 103.039551 8806.728516 106.050034 2897.695068 114.055794 3200.121338 114.956467 3929.8396 115.964088 3683.983643 116.070938 6523.01709 116.972466 10148.508789 117.05423 2610.639648 117.980125 3768.719971 120.065826 83662.4375 120.980774 2282.771973 126.055359 2350.010742 132.966949 4550.743164 134.082092 2881.060791 139.029388 3497.785156 143.99585 2549.10083 144.066025 13172.239258 162.077225 2044.19519 162.099686 3557.268066 162.112396 31054.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016338554 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/t3-,5+/m1/s1 INCHIAUX=PEDXUVCGOLSNLQ-WUJLRWPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338554 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338554 SCANS=149 54.723064 6226.179199 56.050335 571755.0 56.088139 7590.240234 57.034321 29371.337891 58.066147 20451.296875 58.434814 7209.29541 60.081615 355015.21875 68.249489 17891.771484 69.034332 7076.150879 70.065865 14996.541992 71.536736 7802.089844 73.011421 7465.292969 73.977966 9069.291016 74.006676 33534.382812 74.024414 9484.022461 74.060768 1659776.5 74.141953 9721.267578 76.040047 61512.425781 83.311691 7662.530762 84.045044 49866.8125 84.960274 30156.361328 85.028999 133874.65625 87.044815 11471.473633 88.039764 7138.42041 98.0606 107163.273438 99.044395 7134.320312 102.055435 822954.0625 102.091766 110658.898438 103.039444 439997.96875 116.053215 173191.234375 116.070831 90906.15625 116.972221 10951.327148 119.895195 9898.537109 120.01165 79569.71875 120.065796 1667866.625 120.233215 8239.765625 126.055084 43462.339844 138.010284 7247.875488 139.029419 69619.9375 144.065552 160361.125 145.031662 19952.050781 152.308655 8930.461914 162.035095 13422.737305 162.057724 125174.585938 162.076035 34028.945312 162.112518 1603145.75 END IONS BEGIN IONS TITLE=CCMSLIB00016338555 PEPMASS=164.107 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12) INCHIAUX=MODKMHXGCGKTLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338555 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338555 SCANS=150 55.018452 2298.675049 55.054775 7805.789062 56.965431 2409.844727 57.034309 962.276611 57.070374 10221.827148 59.049736 798.974792 60.045067 1100.829834 67.054741 6349.12207 69.033974 6647.216309 69.07029 8493.924805 71.049744 1693.230957 72.081352 2126.970215 76.424469 1026.061035 77.039085 1158.218628 79.054642 7077.479492 80.945183 956.317871 81.033897 1280.028931 81.070068 13285.265625 82.013649 1134.197632 83.049141 1820.512329 83.085823 4155.011719 84.95977 1008.933838 85.065132 1026.320312 89.059692 10278.367188 91.054314 10154.804688 93.070023 15592.359375 94.028755 4152.807129 95.012856 2219.05127 95.049286 9229.044922 95.085571 15696.476562 100.024376 28483.599609 101.025291 1465.339844 101.096443 1199.85376 101.344971 958.497742 103.038933 1033.300781 103.054329 9488.518555 104.827454 1038.03418 105.070007 429761.90625 106.073257 16840.146484 107.049225 7188.939453 107.073372 1015.936768 107.085609 30819.482422 109.064758 8253.333984 109.101242 7328.410645 116.966316 5212.64502 117.069649 4813.361816 117.966057 1120.935669 118.034752 12878.80957 119.085678 22740.486328 121.041428 2145.04834 121.064796 5057.635742 121.101311 29579.107422 122.02739 1284.559814 122.096519 149251.703125 122.104057 6018.598145 123.043724 4461.356445 123.080536 41835.625 123.099846 6118.51123 123.117371 1217.761841 129.038498 1299.273071 129.070053 1456.243286 130.046539 9917.467773 131.049179 19042.654297 132.052597 4560.10498 133.065048 1982.169434 135.08049 7622.17627 135.116898 6719.137207 136.075485 5780.108887 136.084991 1068.464478 136.120148 1669.886353 137.059708 1599.0448 137.096115 17512.378906 139.982361 4233.445312 140.029327 5001.542969 140.982285 4639.201172 141.978546 8791.379883 142.025818 1231.210205 142.046097 1078.811401 145.100769 6186.203125 146.105438 1493.61377 147.08078 15190.584961 147.116608 3752.859131 155.105637 1462.418823 163.075394 12909.112305 163.111862 12506.251953 163.14801 11794.856445 164.070633 6441.206543 164.106735 30578.265625 164.143433 52677.304688 165.054489 2348.098877 165.091171 37934.542969 165.114273 1438.351685 165.127426 12514.177734 165.146683 1583.059814 END IONS BEGIN IONS TITLE=CCMSLIB00016338556 PEPMASS=164.107 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12) INCHIAUX=MODKMHXGCGKTLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338556 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338556 SCANS=151 70.065903 737.627136 72.937843 5692.658691 76.856277 570.833191 79.054878 3278.57251 80.050316 970.783142 82.014343 1666.979004 82.065811 851.739624 82.285248 617.916626 86.163147 665.994141 90.948303 3965.450439 91.054825 2628.490967 93.070465 857.432678 94.065857 1173.27124 95.049728 3262.625977 100.024857 22779.585938 100.076286 1324.068115 103.05471 2822.998535 105.070358 121981.953125 106.037369 1166.334717 108.044914 1615.35376 108.053047 695.425598 108.074203 688.551941 108.080963 1159.643066 108.958801 1653.064819 112.885864 682.414307 113.964073 9174.957031 117.957733 750.255249 117.966522 1203.931519 118.035324 9727.265625 118.065521 1864.045898 118.968353 1008.60437 119.049599 1674.192993 120.081253 1336.88208 121.065208 1253.186646 122.060371 2494.340332 122.096718 30003.914062 122.181931 758.194153 123.043869 3800.623291 123.054832 961.708069 126.055725 693.33606 131.974457 7656.625488 133.838531 706.56366 134.070923 835.782104 136.022079 1362.956787 136.075653 5021.367188 136.084824 779.756104 136.09729 977.25769 136.112167 3168.362549 140.031403 655.333252 140.972275 4380.47998 140.983215 1791.547729 141.0513 1099.285767 146.060196 2311.912354 146.071106 826.35022 146.081604 2701.542725 146.096237 900.262939 147.044159 4156.76123 154.991302 1136.521118 158.995941 1122.44812 164.016418 2294.506348 164.032837 1571.925537 164.070374 17830.210938 164.083344 1261.01355 164.093369 14255.979492 164.107376 13572.106445 164.128479 1674.906738 164.142105 860.935303 END IONS BEGIN IONS TITLE=CCMSLIB00016338557 PEPMASS=164.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C2:0 (delta mass:42.0114) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12) INCHIAUX=MODKMHXGCGKTLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338557 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338557 SCANS=152 77.039215 4054038.25 77.042862 262268.46875 78.047035 310757.59375 79.055115 15001385.0 86.061165 452654.65625 91.055016 499101.28125 91.372749 332299.40625 95.049866 5568060.5 103.049438 200556.65625 103.055054 12292727.0 105.070557 1129433856.0 122.096992 367257568.0 146.096924 394702.15625 164.107513 59885220.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338558 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C3:0 (delta mass:56.0261) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C8H13N3O/c1-2-8(12)10-4-3-7-5-9-6-11-7/h5-6H,2-4H2,1H3,(H,9,11)(H,10,12) INCHIAUX=ZCCRVHRRNIDUJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338558 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338558 SCANS=153 53.974155 32513.900391 54.651371 30190.492188 55.792469 27688.673828 57.033916 1606313.5 61.031906 56547.257812 68.049751 469720.8125 72.081001 175314.765625 73.065224 41822.433594 74.060219 49840.429688 78.967224 203298.65625 81.639862 34303.082031 82.572487 32290.388672 83.060516 689752.5625 84.080917 55411.835938 86.09655 290176.90625 89.059555 242287.609375 90.055107 153136.4375 92.87249 35273.429688 95.06031 76090584.0 96.044266 380575.28125 96.057312 273610.46875 96.063484 2031980.0 97.075768 40218.742188 101.498825 36062.667969 108.0438 31968.03125 109.076019 9263246.0 110.07917 329691.15625 112.086868 27068774.0 113.083519 143278.90625 113.090263 820384.125 116.53759 36111.585938 120.011406 83221.101562 122.060272 76564.515625 126.102455 2077296.75 127.106087 70567.390625 129.446609 31495.083984 147.778671 32371.796875 149.018677 34004.289062 150.055145 1632113.0 150.10257 16822246.0 151.058502 148794.265625 151.086945 53546.5 151.106384 798790.4375 152.070633 147554.40625 167.055527 49965.980469 167.091812 60782.703125 167.116974 460137.375 168.065872 1066923.875 168.113144 30059660.0 169.068954 41368.109375 169.096954 88219.03125 169.117218 1404544.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338559 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C3:0 (delta mass:56.0261) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C8H13N3O/c1-2-8(12)10-4-3-7-5-9-6-11-7/h5-6H,2-4H2,1H3,(H,9,11)(H,10,12) INCHIAUX=ZCCRVHRRNIDUJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338559 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338559 SCANS=154 55.054615 11110.892578 56.049942 8338.507812 56.643574 1486.499756 56.965141 3727.478516 57.033913 79739.242188 58.037361 1512.544067 59.049603 11823.142578 60.044888 1975.19104 61.028923 1755.50769 61.031639 1533.817017 65.00602 12876.248047 67.041916 1938.401611 67.054558 1862.734009 68.049774 18922.994141 69.045006 3194.950928 69.069984 2351.359863 70.065216 13525.426758 71.049454 2872.01416 72.081047 13212.311523 73.028587 5759.504883 73.065063 10546.086914 74.00631 1787.363037 74.023842 23724.724609 74.060219 6805.714844 75.027107 2003.151489 77.00576 2307.868164 77.022263 2665.694824 78.967194 10062.21582 79.021355 1938.189819 80.049599 1912.223267 81.033783 2100.331299 81.04496 8117.530273 81.07016 1950.153198 81.639633 1524.694214 82.014038 2526.536377 82.065262 10265.489258 83.049805 2202.197998 83.060486 34383.574219 84.04409 4703.15918 84.081032 15571.672852 84.959755 51548.214844 85.028557 7011.642578 85.064857 3272.942627 85.962708 1604.010376 86.096489 8863.516602 87.04393 2175.744873 89.059685 225466.515625 90.05497 2044.924561 90.062531 2506.687988 91.05365 2077.949707 94.065079 14417.865234 95.060303 3824677.5 96.044319 136870.9375 96.057251 15045.588867 96.063477 110847.78125 96.08062 2176.459229 97.039574 2655.484863 97.047356 1549.568848 97.075729 6021.816895 98.059761 10489.433594 99.091316 2735.70874 100.0243 19706.240234 100.075531 5686.588379 102.054771 3642.40625 102.970192 11296.96875 103.00592 6029.960938 103.038773 31245.544922 104.04213 5873.446289 105.002991 5947.600586 105.962372 1626.143677 106.064964 7228.509766 107.049065 337138.65625 107.059364 14946.712891 107.069077 10680.87207 108.044304 21233.302734 108.052376 8702.172852 108.080956 2858.804688 109.075966 229002.3125 110.008804 10233.123047 110.060135 28245.130859 110.071892 2815.418701 110.079308 10190.257812 111.044128 1926.156372 111.055115 1631.165527 112.08683 1352800.875 113.034172 2771.508301 113.083603 6731.366699 113.090218 36108.25 118.034981 29917.085938 119.019218 2309.408691 120.011177 3738.659668 120.980919 3279.678955 121.016418 33400.710938 121.031158 18474.244141 121.0653 2686.831787 121.076134 7440.479492 121.083786 2673.852783 122.059914 94981.148438 122.070068 7171.174805 122.096207 6792.503418 123.042091 6306.443848 123.055298 5304.206543 123.067398 7863.308105 123.091583 40827.707031 124.039368 18956.017578 124.05043 26622.587891 124.075668 14318.042969 125.050453 1820.927734 125.070862 19467.558594 126.054916 34264.53125 126.06488 3487.91626 126.092163 2523.518799 126.102356 36885.417969 127.050064 2352.378174 128.01918 104490.453125 131.018616 2165.795654 131.052261 3151.484375 133.034363 2436.852783 133.06488 5703.156738 133.076324 4017.057129 133.085312 18837.748047 134.060181 17405.400391 136.045517 10469.806641 137.045624 22645.3125 137.107162 35449.03125 138.054428 18638.113281 138.110229 3431.294189 139.026505 2854.151123 139.086655 5832.655762 139.097824 9590.385742 140.033508 3257.150391 140.070618 8050.092773 140.081955 2601.657959 140.09288 2574.692627 144.03215 39882.304688 145.023941 1932.000854 145.035187 11879.34375 146.029587 62560.59375 149.070648 6941.707031 149.107269 21560.880859 150.054993 527978.25 150.092056 38222.117188 150.102478 800140.625 151.059189 33376.417969 151.086243 56031.835938 151.09671 69143.289062 151.106323 22563.96875 152.07045 104543.734375 152.082733 3579.051758 154.024658 1786.581421 156.046127 1830.983521 158.06636 2511.920166 162.042435 3217.445312 163.045181 2633.461914 164.040237 8878.551758 167.056366 395996.0625 167.079056 59990.816406 167.092545 9227.958008 167.117722 241980.25 168.065674 551841.125 168.101486 154443.765625 168.113129 1450729.625 168.148941 25379.900391 169.03537 9611.09375 169.070206 30043.041016 169.097076 101969.523438 169.116394 65668.742188 169.133392 13048.702148 169.153458 2195.94751 187.00238 19232.253906 END IONS BEGIN IONS TITLE=CCMSLIB00016338560 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C3:0 (delta mass:56.0261) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C8H13N3O/c1-2-8(12)10-4-3-7-5-9-6-11-7/h5-6H,2-4H2,1H3,(H,9,11)(H,10,12) INCHIAUX=ZCCRVHRRNIDUJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338560 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338560 SCANS=155 52.4356 1485.588501 54.081505 1506.259766 55.054836 11034.010742 56.050003 2154.804932 56.965336 4525.851562 57.033924 35074.300781 59.049561 2578.92041 60.912342 1860.252197 62.805988 2112.329346 67.054642 4361.406738 68.04985 9951.389648 69.069855 2316.747314 70.065407 10366.136719 72.081001 15901.695312 73.064987 16855.238281 74.023865 2233.268311 79.054672 3093.009766 80.049637 3265.784424 81.0336 4489.775391 81.070335 2667.913574 82.065292 8525.605469 83.04966 2594.233643 83.060394 15803.887695 84.080795 31665.044922 84.95974 55911.855469 85.96286 2201.149414 86.096642 2199.310791 89.059753 3105.416016 91.054237 3330.595215 91.273705 1868.207886 93.069992 2629.69751 94.065109 8549.713867 95.060356 1708250.75 96.044373 113866.367188 96.057304 8681.697266 96.063522 49880.902344 96.080772 3493.322021 98.035118 3699.575684 100.075706 2644.387695 102.970268 10629.59375 105.962708 3745.739746 107.049126 196983.84375 107.08577 9094.608398 108.044464 2649.266113 108.052338 10073.500977 109.028618 4298.959473 109.064613 2293.707764 109.075905 16940.904297 110.06015 39580.195312 111.043777 3089.03125 111.080437 11579.754883 112.086891 590189.875 113.09053 16145.274414 113.963264 2718.977051 116.966087 9285.949219 121.064163 1756.942261 121.067398 2491.07373 121.076103 39326.957031 122.059814 61191.003906 123.044037 8713.869141 123.055038 4451.338867 123.068031 20468.949219 123.082146 1947.370728 123.091599 17522.724609 123.116386 2973.033691 124.039955 6537.929688 124.075531 13904.899414 125.07093 8687.232422 126.029846 9452.742188 126.055145 9240.477539 126.066124 37664.894531 128.019348 16077.842773 130.981827 39097.820312 132.044525 13823.484375 134.059845 2463.985352 136.591354 4591.794922 137.059814 11780.775391 138.054672 3368.069336 139.061554 4235.162598 140.033997 11322.461914 140.056885 25084.177734 140.070648 19314.757812 141.040588 12611.477539 144.044357 3591.820801 144.59343 2478.899658 144.997406 84645.617188 145.578766 2798.245361 145.596619 9318.09375 145.998886 4007.343262 146.03009 3095.407959 149.070541 2338.360107 150.018433 4147.019531 150.055084 146407.453125 150.091858 25122.523438 150.102539 396727.75 151.050079 3622.676758 151.061371 36095.910156 151.075089 7420.668945 151.086136 29202.587891 151.106064 16851.554688 152.070206 11477.545898 152.106461 4933.750488 162.211365 2128.639404 167.042557 2799.759033 167.056961 75317.046875 167.07988 115376.804688 167.117737 73899.476562 167.127869 31385.583984 168.02832 7749.850098 168.050888 66608.914062 168.065231 443616.0625 168.076721 31737.25 168.101288 236274.65625 168.113159 722057.5625 169.035919 68338.09375 169.049072 5937.922852 169.070435 23280.529297 169.096176 75926.75 169.116531 33756.621094 169.133423 26393.378906 170.019135 8247.202148 END IONS BEGIN IONS TITLE=CCMSLIB00016338561 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C3:0 (delta mass:56.0262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C8H13N3O/c1-2-8(12)10-4-3-7-5-9-6-11-7/h5-6H,2-4H2,1H3,(H,9,11)(H,10,12) INCHIAUX=ZCCRVHRRNIDUJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338561 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338561 SCANS=156 50.85368 785.650146 50.911873 741.388428 51.562698 759.950195 55.018433 1719.518921 56.049946 1844.196655 56.965279 4141.59082 57.033905 9570.055664 64.696472 1043.021973 67.114548 955.414185 68.049774 7485.980469 69.033737 4641.384766 70.065422 7284.374512 72.044655 1153.243896 73.028725 10484.732422 74.023933 1796.72998 80.049568 5496.775391 81.033661 5768.251953 81.044861 6508.181152 82.065285 2580.313721 83.060326 5355.569336 84.04438 2198.010742 84.080933 7431.354004 94.065186 6170.105957 95.060379 693415.0 96.044357 72725.429688 96.058189 1717.156738 96.063438 12753.633789 97.028633 1074.723633 97.047646 1237.832275 97.075996 2344.191162 98.036385 993.213745 98.060059 15176.401367 100.038765 1048.349243 105.003403 8567.794922 106.064812 1184.749023 107.060341 12125.464844 108.044312 5643.321777 109.02816 1587.615234 109.064034 2111.574951 109.076042 13101.269531 110.059898 4458.333008 112.05069 20170.503906 112.086906 121256.679688 113.330498 1005.890991 114.06617 1753.203857 122.060005 21323.150391 122.07106 6146.460449 123.055092 5190.831055 123.06736 1329.482666 123.091553 6606.398926 124.039368 9746.0 124.076637 4237.241699 124.086952 37059.886719 124.095718 2011.120605 125.07077 2300.908447 126.029892 1373.057983 126.054993 26369.679688 126.103127 1282.963501 127.086472 1447.763672 129.601654 1228.775024 131.018921 2209.120605 138.054932 69096.882812 140.056778 1206.21228 140.070602 2273.262451 140.081467 1390.811279 141.040878 6249.618164 145.017029 1269.039795 145.034225 1081.568359 149.071304 1758.507324 150.054947 26026.84375 150.066345 20554.117188 150.090546 2523.187988 150.102615 71655.328125 151.050156 4092.578613 151.086609 4141.550781 152.070892 8720.983398 154.94194 1804.300659 157.976044 1878.780884 162.061371 1388.116455 167.079956 3357.779053 167.093033 1607.479126 167.117813 11812.435547 168.065338 222501.875 168.077194 203557.796875 168.101089 20271.775391 168.113297 131357.546875 168.149826 5622.231445 168.956863 2213.211182 169.035736 19504.496094 169.070129 4944.807129 169.080627 4989.939941 169.09729 21366.923828 169.112091 1000.84729 169.118362 1680.702271 169.132538 2437.01709 172.952713 6313.757324 175.986862 1666.470337 176.983917 1342.894775 177.025467 1578.19043 186.009399 4738.101074 186.061218 1539.871826 186.968277 14904.206055 187.00322 5326.030273 END IONS BEGIN IONS TITLE=CCMSLIB00016338562 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C3:0 (delta mass:56.0263) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C8H13N3O/c1-2-8(12)10-4-3-7-5-9-6-11-7/h5-6H,2-4H2,1H3,(H,9,11)(H,10,12) INCHIAUX=ZCCRVHRRNIDUJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338562 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338562 SCANS=157 51.726936 1118.649414 54.413429 1163.821777 55.054817 1661.774536 55.734585 1216.840454 56.049908 2458.30835 56.954967 1437.920898 56.965298 2079.12915 57.033958 28500.109375 57.044899 1406.044922 60.155766 1343.004761 61.029099 1516.19751 67.054626 2551.516602 67.369194 1143.825806 68.049889 9836.873047 70.065178 10410.810547 71.566055 1241.615112 72.081169 2886.274658 73.028557 3464.579834 74.024033 10550.274414 77.126518 1292.593262 78.967484 2376.132568 80.04969 7400.678223 80.327507 1369.057617 81.044815 12725.130859 82.014099 1836.541504 82.06572 1899.522583 83.060471 18033.957031 84.04451 1782.864868 84.080894 13275.708008 84.959763 58141.179688 86.955917 1756.131836 94.065315 17706.476562 95.060387 2188070.0 96.044395 38464.539062 96.057465 6619.057617 96.063568 63032.988281 96.069267 2692.663086 97.076111 7948.79834 98.059906 2356.231445 100.024185 6682.847168 102.970291 12259.787109 105.962914 6950.685547 106.065155 9366.771484 107.049034 7794.42334 107.060501 18486.458984 108.01123 1608.393188 109.039261 1928.296997 109.064224 2413.888428 109.076088 34449.03125 110.008652 2869.030518 110.060249 7019.133789 110.071381 3003.897461 110.078636 1422.984131 112.086922 516256.53125 113.090286 8705.43457 114.066177 9238.68457 118.034981 7619.388184 120.981079 2946.51709 121.083824 1942.684326 122.060066 32793.039062 122.070679 16552.158203 123.05526 21843.646484 123.067986 1946.771362 123.091713 19058.064453 124.039124 11161.75293 124.076271 11735.460938 124.086929 96178.695312 124.094292 3933.048828 125.070847 2732.219971 125.107635 2835.626953 126.022018 15115.362305 126.05484 8205.769531 126.065811 2228.868652 126.102737 2204.818115 128.019272 45784.847656 130.98175 3146.140137 132.044266 12756.539062 133.039581 1965.638184 134.059906 10721.005859 136.045914 1756.636719 137.045868 3287.690918 137.107697 6573.391602 138.054871 9630.714844 139.09758 2998.22998 140.033829 6408.098145 140.070877 5317.268555 143.99704 1851.481445 144.997177 12758.482422 146.029816 18227.035156 146.100128 3441.318604 149.071228 6403.274902 150.055069 427175.90625 150.102631 326217.625 151.049881 16238.37207 151.060822 18434.816406 151.06987 1966.244141 151.075867 2569.344482 151.086792 16892.888672 151.10733 11268.787109 152.070587 53440.097656 152.082718 2021.118042 152.106888 1558.943359 164.039398 2132.441406 167.056091 5202.181152 167.081161 43001.703125 167.117844 73440.40625 168.029541 2494.962158 168.065125 211617.125 168.077118 472741.03125 168.10202 34678.164062 168.11319 611379.0 169.035843 6350.59375 169.069138 7323.216797 169.080307 17335.962891 169.097122 56644.863281 169.116531 22989.091797 169.133499 5460.024414 END IONS BEGIN IONS TITLE=CCMSLIB00016338563 PEPMASS=168.114 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C3:0 (delta mass:56.0267) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C8H13N3O/c1-2-8(12)10-4-3-7-5-9-6-11-7/h5-6H,2-4H2,1H3,(H,9,11)(H,10,12) INCHIAUX=ZCCRVHRRNIDUJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338563 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338563 SCANS=158 53.125122 7712.955078 53.294807 7311.754395 53.567043 7122.751465 54.034443 9191.412109 54.260582 7146.867676 55.018471 7983.130859 55.054836 10024.492188 56.050053 48761.953125 56.930405 6823.922363 57.034054 419412.6875 57.035416 16462.521484 58.749226 7120.020996 59.035763 8995.880859 60.044933 46744.15625 60.464046 6841.052734 61.031544 12524.419922 61.365093 7166.53125 61.496887 8578.008789 64.941139 6753.384766 65.48687 7399.26123 66.346291 8388.067383 67.054695 11984.09082 68.037209 10074.81543 68.049873 96954.28125 68.982559 189068.515625 70.065582 61876.132812 71.019196 9555.967773 71.953979 7837.668457 72.081177 120883.070312 73.028839 51618.546875 74.024063 53001.355469 74.060471 53864.9375 78.967384 89011.367188 79.001122 8649.207031 80.049713 20812.265625 81.033813 16935.279297 81.045044 47866.664062 81.639122 10915.050781 82.014069 324408.0 83.014946 36217.574219 83.060669 187039.03125 84.044655 35328.164062 84.078529 13404.428711 84.081047 359623.5 84.959969 365462.21875 85.084518 12279.516602 85.963348 58372.539062 86.060341 9425.914062 86.09671 18979.259766 86.956017 19596.207031 86.96418 19025.048828 86.992897 229955.296875 87.044388 14056.173828 87.993713 9798.682617 90.091537 129223.789062 93.57486 8579.450195 94.065453 20643.898438 95.023628 10257.764648 95.060616 18970848.0 95.08593 35843.167969 95.531723 8910.230469 96.044586 162514.5 96.057625 130779.429688 96.063934 1071316.125 96.081337 9751.518555 97.076286 17654.873047 97.160156 7674.713867 97.991539 9997.229492 98.060211 13427.693359 98.975487 19134.306641 100.024612 634431.3125 100.075958 55156.707031 101.025452 39800.273438 102.970581 39074.585938 104.052986 10557.393555 105.00367 109826.976562 105.963463 15156.894531 106.065399 12662.463867 107.060661 60938.554688 108.045029 14601.898438 109.076439 202356.234375 110.009109 882997.8125 110.060432 46167.785156 110.071724 141741.796875 111.009743 79069.671875 111.020699 10849.513672 111.044731 16184.302734 111.055779 14119.875977 112.051003 17752.527344 112.087326 5988401.5 113.058632 9805.580078 113.08461 84679.429688 113.090645 385912.03125 114.021179 11287.420898 114.066612 74801.664062 115.012581 9925.036133 115.016289 52437.300781 116.084251 35424.921875 118.035278 228365.9375 118.07608 19759.423828 119.019447 18253.460938 120.011765 103150.335938 120.081306 293314.8125 121.084656 17441.039062 122.060471 84011.273438 122.071747 46131.238281 123.040558 9083.193359 123.055603 14019.128906 123.092094 55852.09375 124.039864 11756.614258 124.076408 74155.507812 124.08754 311897.96875 125.060005 9632.303711 125.07193 11015.541992 125.108025 10001.811523 125.581596 11593.811523 125.986633 9431.978516 126.022316 11157.728516 126.05545 128752.890625 126.103149 39439.324219 126.524094 8411.110352 126.589455 35153.820312 127.087196 20819.623047 128.019821 3460659.5 128.07135 18546.310547 128.951477 12253.110352 129.020309 275610.4375 129.027634 10173.226562 129.102707 35855.289062 130.087006 114980.710938 131.089981 12272.895508 134.060638 313295.65625 136.046036 20950.828125 136.076401 8371.777344 136.087921 12299.958984 137.046738 40128.210938 137.643234 11944.40625 138.055557 15384.75293 139.035019 9065.842773 140.071426 12600.414062 142.03537 51727.421875 142.098389 14257.624023 145.03569 13001.079102 146.030365 578271.5 147.025742 8728.479492 147.031082 52248.910156 147.113449 46380.6875 150.055435 861709.75 150.066864 52932.378906 150.103073 3705243.0 150.988693 20493.732422 151.035873 109480.351562 151.050323 14861.780273 151.058731 102582.632812 151.087006 134070.40625 151.099945 43632.742188 151.106308 324559.34375 151.556778 10325.774414 152.071075 1410456.75 152.107712 19229.816406 153.066696 12012.555664 153.074249 15346.9375 157.035309 9733.025391 164.040802 19286.609375 167.070007 12841.219727 167.076187 62495.546875 167.08223 18195.886719 167.118347 104327.101562 168.066071 759439.125 168.077271 1360498.875 168.102173 188118.984375 168.113617 6370126.0 169.045776 14734.650391 169.061081 35903.792969 169.069412 72356.539062 169.080597 108956.617188 169.097687 344991.375 169.110306 87157.25 169.116852 556319.375 169.133514 64988.175781 170.048553 59668.957031 170.081635 927856.5 170.092392 153732.734375 170.118515 8897.865234 170.129211 8695.499023 185.054764 10360.598633 END IONS BEGIN IONS TITLE=CCMSLIB00016338564 PEPMASS=171.149 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C4:1 (delta mass:68.0264) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC=CC(=O)NCCCCCN INCHI=InChI=1S/C9H18N2O/c1-2-6-9(12)11-8-5-3-4-7-10/h2,6H,3-5,7-8,10H2,1H3,(H,11,12) INCHIAUX=ZHSWBPLZCMHBSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338564 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338564 SCANS=159 75.05574 5683.5625 75.689018 859.396973 79.054642 1368.991089 79.722458 888.83667 81.070267 2199.553223 82.065521 4142.618164 83.049377 21773.474609 83.060524 957.167419 83.085693 9116.635742 84.044693 15872.595703 84.081017 95499.640625 84.47683 805.673889 85.039993 1189.149414 85.065056 27681.648438 85.069824 1694.742188 86.060257 12021.238281 86.096664 82299.140625 87.055626 2220.331543 87.092033 5612.759277 88.075981 5199.21875 88.953033 5345.718262 89.071121 47615.496094 89.312767 939.160583 93.070084 2278.862549 94.028839 1004.561768 94.065842 1353.609985 95.049278 1757.96167 95.085258 1096.218384 96.044601 1016.236877 96.08091 9506.125 96.934067 932.726501 97.028755 864.998108 97.040077 1169.175781 97.065041 15310.34082 97.076019 3980.14209 98.060196 23202.072266 98.096588 32534.486328 99.05542 10439.651367 100.039513 5200.152832 100.075798 40690.828125 100.112236 20398.822266 101.03463 2107.213623 101.07119 2381.95459 101.107765 4405.297363 102.091545 57242.4375 107.049385 6773.791016 107.086014 1306.688477 108.080612 1366.979614 109.064903 2330.484863 110.060478 2339.578857 110.096367 1759.234985 111.044189 4356.258301 111.055923 7942.804688 111.063141 1986.563477 111.080452 3708.679443 111.091888 4365.223633 112.039528 5710.595703 112.075882 43345.40625 112.112122 4161.916992 112.715317 975.311768 113.035263 929.584412 113.060135 1478.525146 113.071167 4040.27002 113.107414 10039.647461 114.055222 9615.181641 114.091606 11804.654297 114.127815 1833.747192 115.05056 1371.822876 115.086769 12433.374023 115.122864 1140.915405 123.091759 4842.146484 124.063324 1209.322876 124.076225 1553.493652 125.060364 4518.150879 125.071167 25293.541016 125.07946 9618.068359 125.097038 1213.535278 125.107536 6712.274414 126.055107 15166.354492 126.091537 145080.609375 126.127594 7382.029297 127.0867 3998.282227 128.070923 10078.341797 128.107437 5181.67041 129.065933 8764.898438 129.102402 32725.398438 129.111832 1628.734863 130.065659 1479.928467 135.080673 1117.624634 136.075745 1431.123291 139.050598 1438.672729 139.086609 2305.369873 139.122971 1677.792114 140.07074 12977.724609 140.107651 1254.366943 141.102493 44165.871094 143.081711 4010.831543 143.118134 84243.007812 144.080521 1771.436646 147.969437 6044.75293 153.054764 6508.359863 153.065216 3921.731934 153.076538 7316.104004 153.091507 2517.921387 153.102127 25930.228516 153.121796 1310.040527 153.138992 7699.396484 154.032349 4529.095215 154.051102 3365.513672 154.0867 77439.625 154.122879 365851.875 165.979752 2005.130249 171.054565 6143.155273 171.066177 6184.954102 171.076523 20191.117188 171.092224 96973.390625 171.11319 167401.46875 171.149429 464474.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338565 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C5:1 (delta mass:82.0417) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C8H13NO3/c1-3-4-5-7(10)9-6(2)8(11)12/h4-6H,3H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1 INCHIAUX=DYTNZRGFMAOYPU-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338565 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338565 SCANS=160 52.438625 970.473145 53.038963 1137.212036 54.087589 1202.608765 55.018272 2684.449219 55.029491 2725.874512 55.054718 269515.0 55.934788 1148.613037 56.049934 5830.863281 56.058083 6198.806641 56.965233 9430.132812 57.034069 4099.719238 57.070335 85069.929688 58.065643 4666.759277 58.073597 1776.625732 59.049625 4783.862793 60.044765 12645.405273 60.056046 5522.372559 64.602615 955.493835 67.041977 1605.353516 67.054497 2460.154541 68.04982 7709.186035 69.033798 6716.17041 69.057625 4978.621582 69.070152 18334.869141 70.028999 8186.338379 70.065414 119467.453125 71.045677 1698.373047 71.04937 19780.191406 71.068665 2462.695068 71.072884 1290.046387 72.044647 15195.272461 72.080986 26329.482422 72.93737 1394.922363 73.065117 2449.920654 74.06002 2612.334473 75.044502 1330.468018 75.055534 13086.352539 76.039574 2553.620361 79.053993 1380.932739 80.049484 1790.414307 81.033501 6207.395996 81.069923 2029.772583 82.065208 7633.314941 83.04924 93745.085938 83.06015 1967.910767 83.07325 1498.424194 83.085129 3507.638672 83.929771 1248.646729 84.044624 7763.669434 84.052567 4416.424316 84.080856 34705.734375 84.959656 5718.154785 85.003304 2036.029297 85.028641 8028.003906 85.064911 6563.544922 85.945435 1003.268188 86.060097 7438.74707 86.096451 87227.304688 87.044113 6698.475586 87.055252 14415.417969 87.099762 5540.613281 88.039322 158313.71875 88.952202 1351.082275 89.042458 1837.460083 89.070816 16538.902344 89.939842 6739.11084 90.054939 546163.5 90.903175 8612.029297 90.948059 1865.380737 91.058296 6778.435059 93.069931 1513.735352 95.049118 7892.486816 95.085724 1357.568359 96.044106 1177.884521 97.02832 1669.459961 97.052353 2360.519043 97.064987 5657.774902 97.076027 2771.259277 98.060081 18276.195312 98.09671 1355.963379 98.984123 24890.230469 99.003159 1687.351196 99.043983 7377.798828 100.075409 8019.106445 101.059761 18964.382812 101.070801 2400.981689 102.055054 5740.776367 102.091423 1580.668701 102.970154 1810.298096 107.950287 6672.814453 108.044235 1314.792725 109.064606 6223.306641 110.060249 4176.300293 110.07119 1896.093872 111.043846 4532.095215 111.055534 1805.991821 111.080437 1323.29895 112.039383 8254.503906 112.046165 1342.047607 112.075722 25834.460938 112.111954 1651.184937 113.023308 2611.110352 113.034813 1955.389038 113.059624 28807.125 113.070724 9795.516602 113.963737 1449.342896 114.054962 1709.741699 114.09137 1950.684204 116.034218 2312.280273 116.070419 11571.073242 119.951187 1409.579712 122.019318 11582.586914 123.0429 2561.161865 125.005859 1786.622192 125.060097 2352.534912 125.083366 2114.888184 125.961189 9738.993164 126.055061 29230.875 126.063553 1937.686279 126.091217 29661.152344 126.099792 1595.934204 126.12796 15061.788086 127.039032 2017.693359 127.076462 3574.755615 127.086456 8661.035156 127.095062 1911.904785 127.132088 1271.339844 128.070663 14446.25293 128.106918 10064.15332 128.950668 2133.02002 129.065948 6217.544434 129.07428 1223.479126 129.101959 6625.934082 130.049957 6422.208984 130.086227 31200.173828 130.966339 21585.074219 131.080994 1841.635742 131.929886 10692.418945 131.974289 1426.498413 132.003738 5268.427246 136.051239 1428.470581 136.075745 1478.090454 137.059052 6309.825684 141.101959 5538.571289 142.10997 1702.706909 143.117767 21550.785156 144.065506 2724.74585 144.102325 6336.061035 144.121475 4493.763184 145.097183 4980.066406 146.961578 2653.569336 148.97699 39099.613281 149.94046 30199.736328 149.961441 5722.861328 150.014374 24329.517578 153.054657 1474.869995 153.103439 1140.080322 154.049576 5152.650879 154.061752 1980.671631 154.086502 16507.796875 154.122833 2451.40918 155.045456 1561.654053 155.069763 9586.321289 155.081055 2068.735596 155.107056 2020.523926 160.559906 2198.577393 167.972198 2041.509521 168.017609 1151.749512 171.076477 7377.075195 171.112579 2002.898193 171.148819 20059.419922 172.005493 1543.291992 172.044785 10457.09082 172.060181 5777.91748 172.07196 78844.304688 172.095276 24243.759766 172.109024 5148.777832 172.132248 18184.5625 172.145248 1177.812866 172.153885 1718.140503 172.16893 13433.321289 172.975449 1167.695801 173.071945 14220.267578 173.09227 6620.680176 173.128204 16352.692383 END IONS BEGIN IONS TITLE=CCMSLIB00016338566 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C5:0 (delta mass:84.0573) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCNC(=O)CCCC INCHI=InChI=1S/C10H21NO/c1-3-5-7-9-11-10(12)8-6-4-2/h3-9H2,1-2H3,(H,11,12) INCHIAUX=VRJGSJUEIPBQIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338566 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338566 SCANS=161 53.002518 1041.511841 54.388119 942.969177 55.054779 2732.854492 55.596176 1113.065308 55.82922 1032.51355 57.034 21525.158203 57.070366 60070.5625 58.065651 1278.796631 60.04483 16928.96875 62.745411 1014.547119 62.806831 1141.565918 67.054718 1946.179688 69.070213 3222.245361 70.065331 8660.680664 71.049347 1492.56958 71.085846 86604.453125 74.096649 1917.039307 79.054382 2319.088379 81.070007 2468.347656 82.064972 1307.830933 83.085335 1505.55896 84.044403 1206.118042 84.080772 7871.851074 85.064896 30097.384766 86.059944 1940.882446 86.096909 2210.989258 88.112137 93759.929688 91.054298 3284.649414 100.074898 1492.41272 102.091362 887052.5625 105.070091 2303.445312 117.069641 6096.427734 126.126846 1379.200806 128.061447 1712.295166 128.070541 2443.345459 129.069458 5758.227051 130.073288 11587.711914 130.122437 13748.516602 131.08551 9798.894531 143.085373 2938.108154 144.079498 1497.746948 144.089218 11330.652344 145.065063 2311.628906 145.100586 7348.14502 155.08548 4419.105957 157.098709 2878.714844 172.122086 33835.136719 172.169571 2371753.75 173.059448 2853.014648 173.09613 25404.208984 173.132645 13842.850586 173.172989 7467.319336 187.848465 1497.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016338567 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C5:0 (delta mass:84.0573) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCNC(=O)CCCC INCHI=InChI=1S/C10H21NO/c1-3-5-7-9-11-10(12)8-6-4-2/h3-9H2,1-2H3,(H,11,12) INCHIAUX=VRJGSJUEIPBQIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338567 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338567 SCANS=162 75.063927 2535.082275 79.054512 10960.387695 80.058228 2714.776855 81.070328 77954.1875 81.074959 3207.518555 82.073753 2970.727051 83.08593 75698.9375 84.080856 10996.856445 84.089272 3597.91626 85.065193 48924.925781 86.060226 20588.775391 86.096741 24379.679688 88.076035 97981.429688 88.11248 47298.261719 89.071472 14296.169922 89.079193 2677.283936 91.054405 33196.792969 92.058029 2000.845703 93.070244 25549.794922 95.048943 2204.672852 95.085892 52389.015625 96.08934 1898.828369 97.101624 15230.948242 98.060402 2123.393799 98.096725 28394.611328 98.104881 6402.441895 99.003342 3849.239502 99.044487 2177.047607 99.080742 51114.816406 99.09993 2210.455078 100.076141 2956.029541 100.083969 2535.064209 101.060356 2472.862305 102.091553 534383.9375 103.095009 30366.990234 105.069817 7030.834473 107.085159 14329.724609 107.951096 2888.161133 108.088501 2701.892578 109.101311 903207.6875 110.104485 48945.941406 110.111656 2234.517334 111.080658 30739.167969 112.075417 1713.57373 113.059387 13713.227539 113.095779 2777.546387 114.091621 7349.583008 116.107025 3767851.5 117.069946 9133.605469 117.110359 296333.71875 118.11248 6906.381836 119.085503 59916.199219 120.088776 2721.674316 122.019264 31114.222656 125.095673 6865.833496 125.960762 6433.076172 126.099411 6645.272949 127.111115 3280.031738 128.105957 3506.321533 128.143417 14669.048828 129.069122 3592.67627 130.061188 6477.706055 130.122467 19434.789062 130.966125 10686.099609 131.085388 26519.080078 132.003189 8112.243652 137.059555 2295.588135 137.09584 33277.050781 143.084641 2670.599609 144.137482 2092.659912 145.100021 11521.421875 148.976181 20587.369141 149.939423 2079.463379 150.014008 48521.753906 154.121948 2546.322266 154.15834 3334.283447 155.084579 2280.663818 155.106094 40318.375 156.10025 3094.984375 171.117188 2921.654541 171.148132 14668.859375 171.776031 2264.763672 172.169159 7276218.5 173.078323 10141.765625 173.095795 13869.706055 173.116776 102762.710938 173.132141 43863.433594 173.172607 1005697.875 174.05365 3061.417969 174.123016 2855.591553 174.148743 7677.074219 174.174683 26446.943359 END IONS BEGIN IONS TITLE=CCMSLIB00016338568 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C5:0 (delta mass:84.0573) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCNC(=O)CCCC INCHI=InChI=1S/C10H21NO/c1-3-5-7-9-11-10(12)8-6-4-2/h3-9H2,1-2H3,(H,11,12) INCHIAUX=VRJGSJUEIPBQIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338568 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338568 SCANS=163 55.018341 1373.423096 55.054703 10444.383789 56.050049 1921.7052 56.965221 14494.915039 57.033974 5147.42334 57.070309 141685.046875 58.073635 4664.415527 59.037151 1572.060059 59.04937 1073.938599 59.477661 1137.970825 60.044792 4860.40332 60.080643 1159.518433 67.054588 9372.970703 67.096901 2382.286621 69.070122 22820.375 70.065315 1563.28125 71.006264 981.197266 71.013046 4895.958496 71.049255 17567.021484 71.085732 43091.117188 72.044434 13273.550781 72.081009 6542.460938 73.028458 1591.960449 73.048355 1322.121582 74.060242 85100.84375 77.615532 972.686096 78.997086 1910.24939 79.054558 1446.077637 81.069939 12966.134766 83.049011 1707.748169 83.085655 12951.548828 84.08065 1446.190063 84.959793 7733.460449 85.064842 6897.16748 85.101273 20953.806641 86.06012 11954.353516 86.09642 8640.6875 88.075691 365537.03125 88.112213 1544.686768 88.952599 12135.808594 89.023506 2264.299561 89.071007 14269.625977 89.079056 6986.845215 89.955986 1549.012085 91.053665 1525.549561 93.069984 1084.722534 95.08548 13648.243164 96.088753 1403.879639 97.007545 9063.856445 97.06488 6822.594238 97.10128 5121.621094 98.975311 2708.331787 99.003044 10496.275391 100.024231 2256.217285 100.075676 16937.675781 100.990921 2654.298584 102.091293 203818.015625 102.970131 1451.110474 103.094452 4556.265137 105.001595 1201.764526 106.963196 2537.96875 106.991798 1171.700317 107.085381 2042.189453 107.475586 2877.505127 107.523537 1132.567993 109.100914 9295.910156 111.080582 2259.703613 111.117043 1592.496948 114.03257 1730.641846 114.091286 7707.720703 116.106918 49841.445312 116.481094 1472.765259 117.110291 1335.072998 119.001541 1918.904907 119.018219 1726.151611 120.023613 2529.869141 121.006836 6371.033203 121.041397 4559.157227 122.019165 86790.789062 123.038345 6543.062988 125.002434 1407.38562 126.127281 1230.713257 126.920944 1128.655151 127.1119 1528.453979 128.022934 1574.624756 128.985931 2340.074707 130.008057 5466.65332 130.062347 1105.730713 130.122559 9644.436523 130.906784 1628.540405 130.966629 4582.873535 131.00058 1266.795898 131.085449 1372.615356 131.117233 1230.173462 132.003494 31297.451172 132.012894 1976.27356 134.996155 2274.904053 135.116714 4917.922852 136.88295 1096.417725 137.054138 1889.025757 139.017944 14101.412109 144.139191 1086.026978 144.981186 1587.572388 146.996384 7031.42334 148.01857 9860.873047 148.976913 10422.361328 149.002075 2153.24585 149.01207 1410.269287 149.022675 1963.968262 149.053146 1154.350952 149.940231 1413.562866 150.014175 152133.859375 153.127441 2014.94104 154.085953 1405.558472 154.121338 3231.26123 162.991196 2145.592285 165.007187 4384.480469 167.012024 1601.590088 171.137466 69639.335938 171.149719 10668.022461 172.169495 1665150.5 172.975098 1757.483398 173.030441 2500.395752 173.078751 36739.390625 173.108475 1621.010864 173.131821 1714.604736 173.172989 85048.460938 190.986618 4566.559082 END IONS BEGIN IONS TITLE=CCMSLIB00016338569 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C5:0 (delta mass:84.0574) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCNC(=O)CCCC INCHI=InChI=1S/C10H21NO/c1-3-5-7-9-11-10(12)8-6-4-2/h3-9H2,1-2H3,(H,11,12) INCHIAUX=VRJGSJUEIPBQIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338569 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338569 SCANS=164 84.080849 5004.866211 85.065056 1598.465698 88.112221 8282.075195 102.091324 110113.15625 109.898689 1803.01001 125.961426 2130.592041 130.061066 3578.252197 130.122696 1952.182495 130.966415 4073.174072 147.388702 1806.540649 148.97699 10070.922852 172.16951 478145.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016338570 PEPMASS=172.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C5:0 (delta mass:84.0575) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCNC(=O)CCCC INCHI=InChI=1S/C10H21NO/c1-3-5-7-9-11-10(12)8-6-4-2/h3-9H2,1-2H3,(H,11,12) INCHIAUX=VRJGSJUEIPBQIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338570 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338570 SCANS=165 50.235001 1628.015747 56.276875 1712.250244 56.526108 1920.089111 57.070351 137379.734375 60.044849 18497.970703 67.054573 2480.151611 71.085823 141209.109375 72.284767 1952.339355 83.026611 2203.846924 84.080833 36400.332031 85.064888 36000.808594 86.060028 2053.484375 88.112122 64138.601562 102.091331 1554066.0 109.056122 2325.161865 116.106941 6046.585938 129.066528 2332.854736 130.12262 16592.835938 144.057709 2523.326172 144.089645 4274.944824 157.097198 3297.461182 172.16951 3699240.5 END IONS BEGIN IONS TITLE=CCMSLIB00016338571 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylputrescine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCNC(C)=O INCHI=InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) INCHIAUX=KFBMJMUYUQWEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338571 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338571 SCANS=166 55.018097 850.595337 55.054592 2109.622803 55.934845 14017.237305 56.049957 1239.883789 56.965221 7249.899414 57.033813 1538.317261 57.070198 1045.331055 60.044804 2299.773926 62.191071 930.067261 67.054375 2088.568848 67.062683 889.516968 68.154724 946.083923 69.03373 1088.809326 69.070221 2149.137451 70.065369 17421.466797 70.95771 1066.12561 71.012726 911.345947 71.049408 4367.26416 71.068825 985.990967 71.929443 4433.291992 72.044609 10742.15332 72.080994 34303.792969 72.937294 9136.771484 73.94503 1036.937866 81.033409 1701.884399 81.069725 1349.02356 82.052528 2138.953613 83.049103 2500.967285 83.06015 1096.102905 84.044479 1052.12793 84.080795 28566.376953 84.959999 1293.507202 85.028511 6417.774414 85.064766 1067.30542 86.06002 5466.809082 86.096451 23568.166016 87.043938 6291.793457 87.055443 1228.415039 88.039406 1785.958862 88.075645 4591.495117 88.968224 7255.90918 89.939903 1358.741943 90.903084 27373.902344 90.947487 14081.469727 91.95546 1766.574585 95.049049 4004.995605 97.028603 1154.833252 98.060013 6589.719727 98.096107 1807.024048 99.044075 1747.99231 100.075516 6034.712402 100.703049 1187.390381 101.557823 11515.530273 105.020409 1088.034058 105.9347 11683.736328 107.950104 2280.234375 108.913345 2134.049561 108.958084 2325.36084 109.064705 4811.881348 110.071167 18191.460938 110.65078 1052.699951 111.044128 7058.703613 112.075562 4125.145508 113.023651 1195.950684 113.059326 4143.256348 113.10701 10989.833984 113.9636 8746.481445 114.054703 4048.540527 114.091263 195798.953125 114.971626 4104.567383 115.094543 5083.372559 115.555054 1894.612183 116.070427 5147.902832 119.278152 1078.910034 119.950386 1420.256958 120.080719 1080.513062 122.019066 21620.996094 123.945198 18998.376953 124.068718 4762.417969 125.059593 2136.75 125.960915 6299.679688 126.026123 1491.756348 126.05513 1449.779541 126.0914 2402.252686 127.038902 1929.037964 127.074989 1333.174927 128.070435 2408.281738 128.107086 8211.450195 128.950562 37715.175781 129.021988 1276.586182 129.102081 11107.396484 130.086517 1407.974121 130.966904 1981.338623 131.117752 99831.984375 131.929581 22928.771484 131.950897 1146.811646 131.974152 5398.39209 132.003326 4926.762695 132.101471 1298.320801 137.059479 4692.23584 138.090927 1313.974976 141.052704 1226.140747 144.043884 1070.879517 144.101639 2050.832764 146.059814 1340.101929 146.961212 35097.960938 147.033249 3963.116455 147.256439 1198.057251 148.97702 8669.716797 149.940323 78921.015625 149.959351 12266.583008 150.014267 28258.759766 150.942078 1415.597778 154.086014 1642.613892 155.033722 1207.928223 155.070023 2110.116211 155.080917 1677.722168 155.117477 1246.657349 156.076492 1402.005005 156.10173 9447.530273 156.138412 5123.215332 167.950851 4588.206055 167.971603 6008.448242 172.096481 3857.304932 172.952835 1551.730835 173.011978 5324.243164 173.078644 32414.837891 173.091461 2011.655273 173.128113 17370.634766 173.164917 7037.910645 174.112137 10417.825195 174.133835 1316.003052 174.984787 1173.940796 191.022903 6844.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016338572 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylputrescine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCNC(C)=O INCHI=InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) INCHIAUX=KFBMJMUYUQWEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338572 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338572 SCANS=167 55.054768 1649.627808 55.934837 20130.236328 56.965176 5931.59082 57.033684 762.728577 58.065418 1140.843628 60.044838 2310.94458 60.944088 874.583252 67.054642 1026.392334 69.033913 1942.164062 69.070076 1724.773438 70.065384 14353.669922 70.957985 1062.588745 71.049355 3879.53125 71.929474 8081.111816 72.044655 9517.647461 72.081017 28335.123047 72.205139 881.687988 72.937241 8623.827148 73.945129 3842.982666 81.069931 2153.098145 82.593254 877.667969 83.049194 2294.92627 84.04451 1687.163086 84.080818 6368.180664 85.028595 1830.880859 85.064896 1570.983398 86.059982 2256.204834 86.096588 10777.790039 87.044106 2304.42334 88.07579 1217.883911 88.968529 10573.125 89.939804 3861.134277 90.903282 18429.583984 90.947746 12541.509766 91.955406 4580.806152 95.012787 1310.391357 95.048683 1777.670532 96.044113 987.576843 97.028488 2302.880615 97.064735 1658.679199 98.060059 5856.899902 99.00322 2380.991455 99.043953 2241.326172 100.075798 4085.693848 101.059624 1971.111694 105.934837 19128.267578 106.978973 4181.539551 107.95047 3951.992188 108.958214 4273.687012 109.064629 2290.345459 110.071228 2029.014893 111.043846 4182.150879 113.023483 1019.431091 113.059631 1979.819336 113.107292 7275.04834 113.963661 10813.476562 114.05481 1499.438354 114.091324 157252.1875 114.971413 6787.085449 115.094666 5077.414062 116.070595 22830.212891 118.94313 1141.52002 119.950653 1463.350586 122.019035 25054.464844 123.94532 31949.386719 125.960869 7350.120117 126.090897 1764.359619 127.038582 1359.619019 127.075241 1994.274536 128.070511 2340.093994 128.106781 8607.054688 128.950668 58712.804688 129.102158 5899.878418 129.471558 1100.876587 130.966324 1652.651367 130.981552 1463.880249 131.117828 83021.78125 131.92981 14407.204102 131.951126 2247.224365 131.974289 7997.678711 132.003555 6871.20459 132.121246 2198.061768 137.059448 1968.136719 144.982895 1001.238708 144.997528 1448.214722 146.961243 58022.261719 148.977036 8624.604492 149.940369 43258.105469 149.960297 11571.097656 149.972717 1121.998291 149.977814 1060.297974 150.014145 31954.933594 154.086502 1264.449219 155.033325 1760.685425 155.070221 4298.998535 155.081833 1325.523926 155.11792 1030.278076 156.102188 5966.325195 156.138031 1149.434082 167.950974 3868.545166 167.971466 6121.496094 172.097656 2080.75708 172.152893 1222.650146 172.952179 4350.442383 173.012238 5135.67041 173.078888 26222.806641 173.092224 5031.65918 173.128113 14650.667969 174.112549 5159.719727 174.132492 1141.370483 190.963348 1560.058594 191.022537 6215.541016 END IONS BEGIN IONS TITLE=CCMSLIB00016338573 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylputrescine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCNC(C)=O INCHI=InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) INCHIAUX=KFBMJMUYUQWEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338573 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338573 SCANS=168 55.018307 3101.449707 55.05468 18891.296875 55.934875 14302.456055 56.049953 12291.359375 56.822029 1205.557251 56.96254 2828.708984 56.965206 63706.007812 57.033916 85034.859375 57.057686 5747.834961 57.070335 1535.143311 58.037224 1435.80957 58.065586 18431.876953 59.049576 9971.073242 60.044777 38925.03125 60.055992 24768.962891 61.028835 2643.391357 61.039932 2676.144775 67.054535 11372.405273 68.049835 5256.661133 69.033684 10459.109375 69.070152 11754.514648 70.028931 2484.240234 70.065399 65438.683594 70.957924 2247.596436 71.049492 16213.319336 71.073059 1837.990723 71.929619 3184.224365 72.044601 99367.703125 72.081001 436556.25 72.937256 7319.034668 73.028526 17172.34375 73.047752 1580.916138 73.064957 2773.714355 73.084297 9502.236328 74.023857 6681.385742 74.060265 14723.316406 74.975471 2681.683838 75.044243 3089.097412 77.054558 2089.193115 80.0494 2200.252441 81.033508 11234.87793 81.069824 1364.022949 82.065186 42019.25 83.049187 33752.957031 84.044708 13131.026367 84.08078 88947.789062 84.959724 23564.808594 85.010513 7072.845703 85.028458 10406.382812 85.064758 24691.603516 85.070419 7621.500977 85.084152 3362.119873 86.060097 18888.185547 86.096443 89755.71875 87.044044 91008.492188 87.055298 11956.007812 87.099251 2391.596924 88.039215 1913.480957 88.075462 10646.378906 88.968353 6400.414062 90.055107 6984.349609 90.947502 15541.881836 91.022705 1961.624878 92.07782 1329.980225 94.065048 2786.234863 95.049057 14476.395508 95.060364 1891.317383 96.044342 3273.411865 96.080658 8858.689453 96.5308 1905.045898 97.007797 1562.84668 97.022705 3300.018799 97.028564 2627.827393 97.064529 2255.161377 97.070221 2696.35498 97.075943 9343.786133 97.991058 1553.060425 98.059921 29547.634766 98.096275 9207.162109 98.975204 13291.806641 99.002823 1392.272583 99.018471 1768.51416 99.044022 34650.757812 99.055115 8675.667969 99.091408 13493.038086 100.075607 92293.71875 100.112305 5605.956055 100.179665 2905.51709 100.990784 3069.380127 101.059715 18456.083984 102.015129 1467.844849 102.055061 13507.112305 102.091255 12305.358398 102.970085 1671.939453 103.023621 2265.867676 104.030754 2771.737549 105.003204 2212.292969 105.020157 1783.654907 105.934784 14389.818359 106.0756 2585.304199 107.950783 2089.728516 108.080666 2467.009521 108.958473 1381.721436 109.028275 2298.773438 109.06488 2744.58374 109.075645 2607.407471 110.059875 17677.279297 110.096703 14011.296875 110.528465 1871.170776 110.97554 2344.093262 111.020119 8176.646973 111.044273 9620.369141 111.984375 8680.952148 112.038971 5806.193359 112.07547 24760.392578 112.087036 2699.455811 112.111977 1903.171265 112.99086 6005.347168 113.023369 1513.592163 113.035378 1790.148804 113.059418 18065.716797 113.084061 1706.13269 113.107231 104236.390625 113.963753 10583.918945 114.055954 16273.855469 114.091278 2078173.75 115.039642 1999.751709 115.075279 92659.992188 115.087395 7380.282227 115.094521 63709.53125 116.001869 2124.47583 116.070419 24053.244141 116.985649 15300.203125 117.0383 2358.536865 117.054596 7170.755371 117.102196 11562.700195 117.535706 2756.845215 118.027649 1777.771606 118.086227 1596.295044 119.001465 2581.747803 119.018105 2270.270752 119.586548 1612.280884 120.025002 6736.884766 121.007767 1677.960327 121.519646 1734.803833 122.019272 13055.326172 122.095772 1795.470581 123.945229 12703.910156 124.075615 5483.315918 125.534409 1714.014526 125.961044 1578.480713 126.027451 2624.983887 126.036278 22157.353516 126.044167 6899.053223 126.05497 8151.244629 126.091225 38610.234375 126.128143 2422.293457 127.039337 5272.867676 127.050079 26141.158203 127.075699 4405.639648 127.085938 2993.837402 127.09433 1806.902832 128.070618 25960.589844 128.106873 76581.546875 128.143341 5842.977539 128.950653 26780.117188 128.985626 3057.121582 129.022217 3095.9729 129.054718 6070.909668 129.101974 2591.420898 129.536102 2249.468506 130.049896 1628.11377 130.086182 52324.394531 131.001526 19373.296875 131.018585 2515.41333 131.117798 976133.9375 131.973938 7316.840332 132.003769 2503.252686 132.065323 5026.001953 132.101654 3269.05957 132.112869 1768.484131 132.121414 35948.023438 132.902206 3302.137451 132.958084 7151.291016 133.016739 16869.195312 133.033279 1912.385132 134.012527 1517.241333 134.08815 2451.909912 134.995987 12454.600586 136.074707 1575.088257 138.018341 2453.501953 138.091293 12856.830078 138.102341 5571.861816 140.023453 1713.731689 140.070007 1403.311768 140.107025 9754.854492 141.101624 2441.017822 142.086273 9220.056641 143.001022 2009.766602 144.065918 2023.737793 144.1017 13956.854492 145.017029 3016.52002 145.050598 2125.654541 145.133347 10337.689453 146.011871 1915.471313 146.080948 1441.905151 146.961151 19971.136719 146.996384 5021.669922 147.032318 10182.657227 147.112991 5841.932129 149.011993 20012.433594 149.961029 7280.329102 150.014832 21870.203125 150.968735 7761.334961 150.990524 5930.474609 151.027679 8772.260742 152.263306 1967.826416 154.035629 2112.550781 154.086456 17195.455078 154.121964 13524.923828 155.00177 1964.456421 155.034256 7177.491211 155.116882 15354.196289 155.97435 2725.086182 156.034241 3513.256104 156.04744 39135.867188 156.061478 1889.838867 156.066254 2584.166992 156.101715 29581.314453 156.113297 15700.87207 156.138077 7866.544922 158.997177 2994.493896 159.048523 1459.27063 160.55368 1560.258057 161.012802 5426.693848 163.027374 4842.01709 164.022629 5905.734863 164.107285 1958.460571 165.007202 6173.414062 167.971634 7794.002441 169.000183 1866.93335 172.082932 1721.99646 172.096924 28847.396484 172.133148 20818.027344 172.152008 1638.023315 172.169678 2789.375 173.012177 23088.373047 173.078415 373846.59375 173.128326 167045.8125 173.139816 27237.201172 173.164703 9345.874023 174.044052 3002.450684 174.058304 9377.629883 174.080566 17438.193359 174.112595 50067.449219 174.131424 6297.583496 174.148468 37394.46875 175.027588 2416.787598 175.118958 5526.483887 177.007065 5422.432617 177.043884 2105.49292 182.117706 17999.095703 183.017883 2020.152222 189.005386 1496.906616 191.022385 20766.75 END IONS BEGIN IONS TITLE=CCMSLIB00016338574 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylputrescine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCNC(C)=O INCHI=InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) INCHIAUX=KFBMJMUYUQWEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338574 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338574 SCANS=169 54.422638 6031.245117 55.018139 5413.137695 55.054573 48675.828125 56.049946 11589.162109 56.965111 12811.530273 57.045101 7633.631836 57.726204 5466.574707 58.065434 10039.12793 58.373257 6220.850586 60.044762 170312.890625 60.047535 11323.208008 60.055958 16265.1875 67.054565 6113.750977 68.049644 9118.442383 69.070107 30292.986328 70.065369 157056.90625 71.060631 12761.927734 71.308167 5814.955566 72.038567 10397.891602 72.044624 839129.875 72.081024 3165461.5 73.047958 8291.364258 73.064789 7087.658691 73.084297 59491.875 74.023865 12304.930664 74.060287 15960.767578 82.065567 7760.12793 83.049118 8015.555664 84.044365 13180.40918 84.08078 90786.453125 84.959785 6735.214355 86.06002 31661.746094 86.096458 1345093.5 86.992699 9712.713867 87.044037 35490.90625 87.055298 6863.76416 87.099632 56777.527344 96.080353 8556.961914 98.05999 85953.664062 98.975296 16913.736328 100.075516 53475.542969 100.111938 55269.070312 100.173157 8587.571289 100.179665 16051.618164 101.008423 43213.832031 102.054993 30085.451172 103.024033 8050.940918 105.003517 26932.431641 110.096672 11332.863281 112.0756 16201.276367 113.033936 7205.724121 113.107277 1236868.0 114.056213 112277.625 114.091286 16960504.0 115.074608 15740.731445 115.077362 12233.395508 115.08654 430761.46875 115.094666 589275.75 116.070457 129067.101562 116.985611 8406.462891 117.43898 7267.135742 118.116768 6923.09668 119.0187 93493.757812 126.091644 9074.408203 127.086563 14731.789062 128.070618 29025.955078 128.106812 167244.609375 129.102325 9891.817383 130.086136 51051.605469 131.001434 28273.240234 131.117844 8194747.5 132.101837 280883.34375 132.113388 16073.359375 132.121582 264384.125 133.105026 12609.183594 137.029053 8301.125977 140.07074 16696.478516 142.122574 17136.636719 145.034485 14909.976562 149.012085 16945.216797 154.085587 9095.088867 155.117859 175948.46875 156.102005 26976.410156 156.113022 501386.15625 157.096939 170722.296875 157.116989 15672.019531 165.988251 7265.244629 172.096283 15730.525391 172.132721 16508.0625 173.06575 129758.0 173.078522 1582360.75 173.128265 1235048.375 173.140259 463965.25 173.164627 56446.308594 174.055542 8457.34668 174.06871 14231.803711 174.081116 75510.71875 174.112106 44163.238281 174.123245 36522.085938 174.132828 34429.4375 174.146622 16001.824219 175.119156 13655.848633 191.075653 57802.894531 END IONS BEGIN IONS TITLE=CCMSLIB00016338575 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylputrescine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCNC(C)=O INCHI=InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) INCHIAUX=KFBMJMUYUQWEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338575 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338575 SCANS=170 53.93502 3769.452881 55.018261 3754.349365 55.054646 41651.09375 55.934818 18729.210938 56.049862 20942.275391 56.965317 35545.832031 57.033955 182048.171875 57.057846 8891.405273 58.065678 18760.53125 59.049614 4301.928223 60.044731 84337.625 60.056087 105589.625 61.028625 5169.427734 69.033745 17465.867188 69.070229 31058.685547 69.511528 4097.445801 69.724113 3535.433594 70.065414 181997.671875 71.049385 20455.945312 71.068901 4206.081055 71.929306 5248.978027 72.04464 376765.9375 72.081039 1559304.375 72.937271 10396.652344 73.028702 24088.09375 73.084442 45553.304688 74.060333 18933.529297 75.044395 17444.964844 77.054916 5841.416992 81.033432 8082.584473 82.065201 20115.707031 83.049004 40614.140625 83.073189 4618.970703 84.044441 10002.996094 84.080856 199833.96875 84.959724 43669.277344 85.028526 5589.479004 85.06488 4499.661621 85.070435 7206.587891 86.06015 35725.101562 86.096504 274815.46875 87.044052 28213.712891 87.099762 6966.678711 88.039436 6356.540527 88.075775 17349.625 88.662689 4084.425049 88.968269 5635.490723 90.947594 10306.644531 92.339134 4267.485352 95.048927 19989.814453 96.080574 20252.134766 96.767975 4372.830078 97.07592 32257.273438 98.060104 36317.894531 98.096504 34314.628906 98.793221 5561.604492 98.975319 8149.144043 99.044052 41598.371094 99.954948 4763.472656 100.075592 37645.121094 100.17424 5065.983398 100.17968 10109.201172 101.059723 6652.20166 102.054718 7911.721191 105.934624 22469.03125 106.075607 4836.085938 110.060127 32516.763672 110.096436 5783.823242 111.044579 6834.810059 112.075409 38979.964844 112.087364 17618.794922 112.111588 8139.885254 113.059799 18587.333984 113.107346 429597.8125 113.963547 6017.424805 114.091347 7803629.0 114.972076 5192.428711 115.075188 7940.552246 115.087158 39062.902344 115.09462 273409.0 116.070686 42960.519531 117.05439 17721.185547 122.018845 19325.673828 123.091362 5312.336426 123.94545 16163.488281 124.07576 10469.740234 126.037621 10898.618164 126.055031 6969.793457 126.091324 78430.90625 126.127975 4971.108887 126.594757 6051.484375 127.094551 6159.331543 128.035645 6680.807129 128.070572 19322.169922 128.10701 84376.460938 128.950562 46813.125 129.013367 8219.271484 129.10202 34239.703125 130.086304 32873.246094 131.117874 3665751.75 132.003876 8685.239258 132.121674 128514.9375 136.07518 5406.245605 138.018692 60159.03125 138.091507 16760.386719 138.102585 22698.767578 139.018524 5851.651367 140.106964 10618.381836 141.101898 8252.744141 142.086487 7729.215332 144.101929 20843.050781 145.133453 9793.648438 146.961197 22509.152344 147.024109 8150.744141 147.112656 19944.384766 149.011642 6038.022949 150.01474 20505.451172 154.086456 10168.494141 154.122589 24095.126953 155.117828 75284.625 155.973846 5767.02002 156.047867 22319.273438 156.101746 36731.800781 156.113388 131523.375 156.138107 39870.558594 163.02771 6486.672363 164.023163 20633.943359 164.107727 10271.213867 172.096786 38716.285156 172.109726 5237.238281 172.133636 21382.212891 173.044724 5650.493652 173.06279 8098.932617 173.078598 286980.375 173.128479 539994.875 173.140396 186267.875 173.164139 14227.93457 174.057785 8863.200195 174.079422 9608.916016 174.101913 24127.693359 174.112839 51869.832031 174.1315 24099.642578 174.145325 6658.833008 175.119598 17182.296875 182.117874 40248.097656 END IONS BEGIN IONS TITLE=CCMSLIB00016338576 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylputrescine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCNC(C)=O INCHI=InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) INCHIAUX=KFBMJMUYUQWEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338576 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338576 SCANS=171 55.018448 4322.224121 55.055023 7119.387695 56.050011 2790.785156 57.034111 4421.549805 57.045212 8202.244141 57.070606 1445.848755 58.06554 12729.34668 59.049549 1164.266357 59.073589 5216.748535 60.044727 16312.262695 60.081161 33408.265625 60.214001 1282.983765 61.028748 1158.57373 61.040031 36855.832031 61.042809 1321.874634 67.054756 7812.033203 68.050049 4769.684082 68.058121 1205.750122 69.033714 13169.458008 69.070168 16275.032227 69.073349 1164.002808 70.065361 28323.230469 71.049362 14973.668945 71.060547 9406.443359 71.085907 1301.527344 72.044601 46596.195312 72.080994 182668.84375 73.065041 1267.798706 73.084419 2131.200928 74.023941 11687.763672 76.039581 1515.285156 81.033913 2646.747803 81.069847 13153.52832 82.065239 14184.258789 83.049301 6147.932129 84.044456 8227.90625 84.080826 34318.808594 84.450775 1009.511292 85.028549 4376.01416 85.064812 9736.957031 85.084198 1633.3302 86.060051 23978.697266 86.064941 1087.553223 86.096443 29182.324219 86.699867 1142.428101 87.044029 17003.099609 87.968422 1280.493164 88.039398 6755.791016 88.075485 1775.30835 88.086937 1402.639282 90.054901 9747.507812 91.05423 2098.753662 93.070221 2217.927734 94.065811 1195.196533 95.049026 11466.121094 96.044243 1406.174316 96.081062 1714.18042 97.02832 2581.197998 97.064766 9384.87793 97.070869 1228.644897 97.766022 1104.861328 98.059998 42010.664062 98.07093 1013.736511 98.096413 2832.355957 98.983932 8782.057617 99.044044 14702.890625 100.039299 5212.472656 100.075539 24815.101562 100.176483 2113.433105 101.059982 2612.631348 101.078865 1885.314697 102.054817 2552.751953 102.091454 2150.192871 104.070755 8589.282227 108.080399 1631.559692 109.064697 13875.149414 109.101204 1743.150024 110.059837 10021.208008 110.096375 2280.687744 111.04393 19073.0625 112.039139 1906.032837 112.0756 33552.636719 113.02317 5424.824219 113.059685 18540.761719 113.078758 1732.646118 113.107231 50547.097656 113.956078 1346.8479 113.96376 6490.295898 114.054962 28334.662109 114.09127 982996.5625 115.087151 1700.208252 115.094612 31060.0 116.070564 31387.423828 117.018585 1408.561523 118.086052 1119.475464 125.070709 2827.243164 126.054779 6055.548828 126.065544 1589.447876 126.074677 1372.78479 126.091187 30842.978516 126.127625 2354.689209 127.038925 10051.287109 127.0495 2183.948242 127.075409 7935.882812 127.086411 17216.982422 127.094574 3756.782959 128.015915 1681.46106 128.052399 2647.762939 128.070557 25414.382812 128.106873 17365.810547 128.143082 4615.45459 130.049423 1339.671509 130.085983 26487.224609 131.117798 502379.46875 131.974411 4574.152832 132.06488 3635.816162 132.101334 1769.736938 132.121323 18788.212891 132.969727 2184.76123 136.075699 1685.980591 137.059494 17571.011719 137.070053 3401.515137 138.054565 2717.961914 138.091232 5242.661621 142.048996 1656.222412 143.0811 1807.272095 144.065491 1832.322998 144.10202 9549.817383 146.059692 14300.800781 146.072495 2124.905273 149.022736 2336.814941 150.980545 1252.625732 154.086166 30615.582031 154.122147 9669.617188 155.033707 1803.397827 155.069992 9988.136719 155.090363 4476.219727 155.11734 22472.943359 156.011139 2360.84082 156.066345 8349.081055 156.101944 57543.15625 156.137283 8123.429688 172.081558 1992.976807 172.096481 53192.917969 172.108444 3938.03833 172.132736 24343.816406 172.147766 1763.266846 172.169357 1586.235596 173.043701 3222.17627 173.056442 2269.375977 173.078018 10441.645508 173.092621 8260.648438 173.108536 13042.744141 173.128082 95237.140625 173.163818 8317.642578 174.022583 1600.996216 174.05513 20847.539062 174.07518 13016.345703 174.090988 4184.885254 174.111618 45592.285156 174.123886 39453.25 174.148499 131175.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016338577 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylputrescine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCNC(C)=O INCHI=InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) INCHIAUX=KFBMJMUYUQWEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338577 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338577 SCANS=172 55.018383 4360.163086 55.05468 38764.285156 55.934902 5022.763184 56.049984 16627.644531 56.965256 131338.90625 57.033951 41082.679688 58.065811 3016.292236 59.049614 5309.788574 60.044796 90771.601562 60.047695 5363.250488 61.028969 6827.96875 67.054436 18418.189453 67.057854 2818.203125 68.049751 4752.935059 68.982147 3287.542969 69.033836 36332.089844 69.070244 32159.732422 70.065422 43302.617188 71.049484 34119.636719 72.04464 285748.1875 72.081032 1223353.5 72.937309 5769.656738 73.012558 3180.740479 73.028664 22311.234375 73.084404 29104.710938 74.060196 26163.472656 74.975517 5468.12207 75.044533 8356.539062 81.033615 132368.203125 81.069954 13768.740234 82.065384 13521.59375 83.049194 58318.382812 83.085617 5869.134277 84.044548 31640.830078 84.080826 64325.699219 84.959763 62341.796875 85.028488 35066.492188 85.065041 5593.234375 86.060043 34581.796875 86.096481 482118.5 86.992821 12813.279297 87.044029 22181.986328 87.055199 4836.281738 87.099831 15681.118164 88.070404 3816.948242 88.075714 84026.710938 88.968369 3834.666748 90.947617 13355.089844 91.05394 3482.456299 92.01284 4989.102051 93.070358 3371.351318 95.048866 25800.955078 96.01487 7292.336426 96.044472 5651.637207 96.080956 6320.588379 96.530853 4982.001953 97.02269 4693.36377 97.028519 15276.077148 97.520309 14884.770508 97.991203 6804.727051 98.060104 17255.109375 98.096565 8222.28125 98.975342 236411.125 99.0439 33998.183594 100.024086 6065.901855 100.039383 4345.322266 100.075752 111725.195312 100.111755 3805.119385 100.17981 12169.779297 100.51516 13030.802734 100.99073 3763.126221 101.007172 15917.839844 101.059937 45361.972656 101.078957 3990.937012 102.01503 17411.564453 102.054749 33062.890625 102.9701 7782.689941 103.024055 28336.947266 103.12281 19740.140625 105.003273 28065.964844 105.934692 14419.894531 107.522827 20001.486328 108.014786 4622.080566 108.044235 4717.773438 109.028419 126349.804688 109.064873 8069.810059 109.075867 5368.255371 109.339302 4022.985352 109.520531 61972.035156 110.01252 18155.917969 110.060104 19515.888672 110.079498 15149.915039 110.09639 22248.101562 110.975327 44114.335938 111.020096 24447.054688 111.043861 31397.945312 111.099586 4304.600586 111.517822 5912.79834 112.07563 50027.546875 112.990921 24716.197266 113.0597 17458.992188 113.10733 335335.5 114.091354 7182494.5 114.531097 5555.713867 114.539772 5709.976074 115.023018 6324.193359 115.040154 3925.754639 115.076103 9952.768555 115.088135 19908.339844 115.094704 280693.8125 115.520409 17843.773438 116.070702 14428.333008 116.528076 24141.175781 116.985855 108454.070312 117.054871 16050.175781 117.535484 11987.12207 118.034805 5611.543945 118.525955 32217.488281 119.018295 14083.869141 120.025589 17281.544922 121.004585 3602.779053 121.035149 5002.82373 121.520233 38935.695312 122.011841 6696.194824 122.019646 13296.951172 122.528107 4727.806641 123.043976 5704.745117 123.536285 50628.984375 123.944946 4824.637695 124.009598 4180.583984 124.525757 19972.238281 124.990952 7699.256348 126.044067 14408.986328 126.054855 43426.207031 126.091248 25814.140625 126.127815 4529.098145 126.540672 3817.495117 127.038658 25411.992188 127.050079 13653.333008 128.070526 18589.582031 128.098373 5203.638672 128.10701 94110.15625 128.143143 4310.603516 128.528809 7316.697266 128.950623 28985.083984 128.985825 56615.535156 129.012848 13100.996094 129.021042 13379.710938 129.102356 7101.299805 129.535736 5337.605469 130.021393 3980.470703 130.086273 101633.9375 130.525681 94912.515625 131.001968 39586.429688 131.018494 22329.978516 131.117874 3623499.0 131.974243 3484.794189 132.101471 6668.62793 132.121613 118142.25 132.51239 5384.290527 132.541016 31165.726562 132.903336 4049.758789 132.95842 4103.585449 133.01564 20476.228516 133.034393 17671.685547 134.012177 5476.73584 134.996368 41309.570312 135.536331 28159.052734 136.075027 3994.740967 137.017593 19449.992188 137.059494 4706.362793 138.0186 115893.539062 138.028625 5414.093262 138.054947 7071.361816 138.091217 7600.934082 138.520676 5177.462402 138.541245 12212.301758 139.531128 39789.964844 140.001892 16434.337891 140.070572 5186.910645 141.040436 4129.649902 141.517471 29860.429688 142.043015 4182.26416 143.001587 41809.804688 144.025101 4593.122559 144.101624 7339.055176 144.541412 107247.476562 145.017014 4605.448242 145.034042 5425.066895 146.961243 12560.599609 146.996521 41523.457031 147.023666 20899.101562 147.049896 4604.196777 147.112564 7730.639648 149.011826 45291.960938 150.014557 17156.953125 150.523392 14477.460938 151.045334 5428.806641 153.546677 391475.5625 154.086426 27952.046875 154.121948 23781.9375 155.00148 5339.039062 155.117676 52165.269531 155.974548 4311.898438 156.050369 16227.620117 156.102173 75415.304688 156.138367 120570.78125 157.017197 3694.245361 157.142242 3654.040527 158.012238 50476.835938 158.996414 31901.585938 161.01239 32482.751953 162.031647 3381.276855 162.054306 4033.0896 162.552002 178467.546875 162.991318 5970.536133 163.027283 5704.64209 164.022339 7548.413086 165.030853 43888.285156 165.053558 6039.508789 167.137695 3506.750732 170.996704 5399.973145 172.097046 32120.759766 172.133377 19298.425781 173.012161 37435.757812 173.078522 786589.3125 173.128418 623137.25 173.16449 100096.117188 174.03392 39953.007812 174.060074 6070.980957 174.080719 39887.425781 174.112793 53949.355469 174.133789 31015.669922 174.148544 14158.90625 175.028473 4126.929688 175.119492 4740.493164 176.022812 15492.78418 177.006516 13876.009766 182.011993 8089.724121 182.996719 5864.625977 185.012863 5701.393066 185.040909 14632.263672 186.044281 8372.949219 187.027344 4329.677246 191.022537 17448.25 191.039612 15375.734375 191.076111 4141.982422 192.053345 4006.068848 END IONS BEGIN IONS TITLE=CCMSLIB00016338578 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylputrescine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCNC(C)=O INCHI=InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) INCHIAUX=KFBMJMUYUQWEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338578 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338578 SCANS=173 52.761593 656.257446 55.054535 728.713623 58.065475 1687.000122 59.06076 909.567627 60.044716 1707.868164 61.040031 1504.51001 70.065346 1884.248291 72.081024 8670.804688 74.02375 3213.978027 84.080879 10167.28125 85.064857 1033.195068 85.076027 1052.287231 86.059906 1297.289307 86.096519 17916.261719 89.070961 1026.163208 90.055038 1645.6698 95.048714 748.901855 98.023491 3708.948242 98.059784 1014.492004 100.075737 18370.435547 101.0597 3514.572266 110.096405 1091.538452 112.068283 1425.440796 112.075668 30014.541016 113.059608 1433.314453 113.070946 1572.641602 113.10688 1971.133545 114.054962 3689.713135 114.0662 93231.273438 114.091309 83173.570312 114.097908 989.834106 115.075447 941.4104 115.094627 3319.407227 116.070236 5390.10498 118.086174 1148.916504 123.540497 891.430359 126.090767 3490.718506 128.106766 1268.456787 130.085968 5814.555664 131.109146 1224.94751 131.117813 23159.017578 132.101532 4969.25293 132.120773 1180.093384 136.075638 1212.989746 138.09108 5229.678223 154.085968 8312.970703 156.101929 160472.421875 157.097214 1452.056274 172.096466 7106.191895 172.132324 1645.590698 173.12825 9150.199219 174.111893 57489.246094 174.124481 9412.203125 174.147522 1855.657715 END IONS BEGIN IONS TITLE=CCMSLIB00016338579 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylputrescine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCNC(C)=O INCHI=InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) INCHIAUX=KFBMJMUYUQWEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338579 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338579 SCANS=174 51.057968 1070.833374 51.940689 1130.869629 54.534382 675.432617 54.593693 706.191589 55.018494 1294.707764 55.054848 4904.963867 55.934826 694.600586 56.049938 9129.239258 56.965321 6801.583008 57.034008 963.802795 58.065701 4139.514648 59.049747 872.104126 60.044872 18682.480469 60.056133 4151.666504 67.054535 4910.915527 68.049995 911.47345 69.033966 1991.174438 69.070198 8576.319336 69.448807 912.410278 70.029213 963.093262 70.065483 29158.548828 70.073578 1020.463806 71.049622 6325.737305 71.929741 1492.350952 72.044762 14991.918945 72.077034 2078.969238 72.081093 63281.230469 72.937859 1255.172363 73.084419 3654.506104 74.024025 7592.669434 74.060356 9299.50293 80.049202 835.927612 81.069893 9013.31543 82.065178 1558.099976 83.049316 1503.181641 83.060509 6325.121094 83.085907 1025.081421 84.044395 7476.83252 84.080933 43000.765625 84.114578 839.992493 84.445129 912.67572 84.95977 11079.649414 85.028648 2318.782959 85.064957 3856.195801 85.08432 1701.619385 85.945557 1252.46228 86.059959 1245.051636 86.096573 60450.613281 87.043961 1070.653564 87.055397 8168.494629 87.079391 1771.71582 87.099968 5143.414062 88.968552 1226.204712 89.071312 1359.276367 89.93998 4835.742188 90.055107 1692.892456 91.054359 1082.410034 93.069511 1899.606812 94.064896 1147.422729 95.049042 3462.366211 95.085556 2114.440918 96.068466 1784.880127 97.064667 1405.39624 97.076271 893.493896 98.060089 2058.380127 98.096657 972.413391 99.00325 5319.862305 99.043968 1818.111694 100.075768 5636.589844 100.111763 1568.101562 101.059792 1731.250244 101.071007 1471.386719 102.054794 2147.135254 102.9702 1662.859131 105.934662 881.493286 107.950684 4693.349121 109.064972 5008.304688 109.101326 1949.715698 109.959084 948.080688 110.060158 1333.191406 111.044067 5093.6875 111.080406 959.631348 112.075645 3949.392578 112.086708 4292.047852 113.022896 1724.454346 113.059784 6632.929688 113.071327 1336.202148 113.078499 914.310852 113.107315 18094.191406 113.9636 1057.756958 114.018669 2116.802979 114.055328 8895.563477 114.091385 285534.34375 115.038994 1051.686523 115.087517 1617.184692 115.094719 18652.009766 116.070465 5649.291016 117.055298 1254.354248 119.950737 1448.785889 120.080574 1247.979858 122.019249 33926.078125 122.065643 4200.395508 123.94519 1387.609253 124.028481 1259.093506 125.961266 4755.443848 126.054733 1351.803345 126.091225 6156.144531 126.971985 1724.119629 127.032318 11827.28125 127.075836 2123.074707 128.071106 7422.996094 128.0793 993.252075 128.106918 20824.128906 128.537018 1070.332886 128.581955 1400.886597 128.950546 4531.461914 129.065292 1696.780884 129.102325 10676.931641 129.110825 1376.7677 130.028183 910.141907 130.04982 1363.971069 130.086517 14650.103516 130.096054 1802.056152 130.105957 1208.650391 130.966431 13902.780273 131.071106 9966.441406 131.117905 170488.296875 131.950775 4865.124512 132.00325 13712.735352 132.101501 2305.728516 132.121689 10874.595703 132.902756 1301.05896 133.149338 996.529907 136.525696 2324.115723 137.059753 5640.032227 137.095596 1147.319946 138.025497 3815.213623 138.063858 982.382385 139.018005 1557.79541 139.028519 2045.372681 139.087006 1285.548218 143.072723 6154.032715 144.081024 9235.796875 146.059906 1802.743042 146.961411 1507.320557 147.112793 1598.904419 148.977066 28458.363281 149.515793 1409.699341 149.940552 1406.677612 149.961594 9358.702148 150.014282 61801.183594 151.016907 1611.317017 151.584137 2070.867188 154.086151 1597.10022 155.070206 6480.973145 155.117645 6352.772461 156.065094 1161.392212 156.101868 5879.84082 156.138214 7043.078125 164.538513 1126.667725 167.971695 3689.378174 170.060181 8201.107422 172.095825 10650.041016 172.108673 1210.369873 172.133072 3794.359619 172.153091 1359.001587 173.012482 2069.500488 173.038177 17727.369141 173.080063 9600.764648 173.128433 46345.597656 173.164856 9896.035156 174.040848 1148.656128 174.055023 1898.554077 174.075195 1296.812012 174.111969 1930.473145 174.124832 1666.660645 174.13324 3320.973877 175.11882 1671.950195 191.022232 1749.416626 END IONS BEGIN IONS TITLE=CCMSLIB00016338580 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylputrescine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCNC(C)=O INCHI=InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) INCHIAUX=KFBMJMUYUQWEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338580 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338580 SCANS=175 52.009586 1003.9104 55.018349 4784.637695 55.05476 6239.870117 56.049999 5110.102539 57.033829 9351.464844 57.045059 17003.865234 57.070389 2369.541748 58.065491 10132.099609 60.044746 10550.296875 60.056129 4785.029785 60.081203 5672.165527 61.040005 9510.992188 65.03904 1486.224976 67.054436 15055.707031 68.049713 2607.420898 69.033737 9353.949219 69.070045 13634.849609 70.065369 46505.449219 71.049408 23639.982422 71.060555 25971.144531 72.044556 30614.658203 72.080956 112432.335938 73.08448 2438.225098 74.023994 5017.70166 76.039581 7544.0 79.054306 4726.897461 81.033684 4479.314453 81.069923 50584.304688 82.065247 7344.644531 82.073357 4801.013184 83.049149 8754.021484 83.085594 2213.036133 84.044365 9424.93457 84.08078 54466.328125 85.028381 67260.859375 85.039589 2072.60498 85.064774 18561.501953 85.084122 1760.324097 86.059982 40033.960938 86.096413 47950.589844 87.044029 39283.980469 88.03923 9757.435547 88.0755 1601.807983 88.0867 2621.991211 90.054993 5968.32373 91.054008 9035.264648 93.069633 14322.716797 94.065079 2442.817383 94.073433 2344.120117 95.012749 2164.536865 95.049004 23710.476562 95.085579 5668.199707 96.044151 4325.961914 96.080727 5768.28418 97.028206 2049.167725 97.064842 12107.52832 97.088852 1734.326538 98.059944 18832.007812 98.096405 2561.040039 98.983994 1674.339722 99.026268 7299.297363 99.04409 14104.474609 99.080315 2574.717285 100.039162 1745.062256 100.075539 33346.96875 101.059509 4568.520508 101.079025 2054.269531 102.054512 1656.184326 102.091484 2135.320312 104.070549 20658.199219 105.044243 1209.585449 108.080681 4637.044434 109.064697 77482.398438 109.101501 8387.120117 110.060066 60651.445312 110.067863 9039.19043 110.09626 7791.105957 111.043907 43806.21875 111.056061 1858.686157 111.063377 6370.675781 111.080605 7592.164551 112.021622 1657.862061 112.046906 1468.704102 112.075577 37714.527344 112.112022 1896.929321 113.023087 1769.643555 113.041489 1781.391968 113.059616 22645.853516 113.071121 4314.977051 113.078377 1367.111328 113.095787 1603.299072 113.099579 1705.002319 113.107178 31428.009766 113.114433 1873.395264 113.963722 1213.867676 114.055054 27250.421875 114.09124 622430.375 115.075203 4585.446289 115.094543 20064.142578 116.07045 63800.871094 117.102402 1403.873535 123.392685 1100.447876 124.075317 12219.360352 125.059608 5378.727051 125.070679 4666.441406 126.054939 6267.89209 126.065887 7390.962891 126.091309 23066.050781 126.127586 2993.83374 127.038986 4420.987793 127.048912 1395.602905 127.057716 6654.591309 127.075226 30922.652344 127.086342 20779.353516 127.094551 3844.965088 127.122932 4942.163574 128.016068 1346.636597 128.051971 1358.347534 128.070267 17268.734375 128.07872 1782.282959 128.106796 17056.375 128.143188 7906.667969 129.055283 1276.44751 130.08609 20470.84375 131.117752 314443.1875 132.011169 1978.730469 132.064606 2296.747559 132.101715 2567.051758 132.121155 11892.959961 136.075409 16356.083984 137.059601 237668.5625 137.095779 5689.714355 138.054001 2014.34436 138.063126 37211.683594 138.091202 7465.892578 139.075104 1560.907837 142.049866 2737.154541 143.081024 8285.320312 144.080078 1237.688232 146.059753 11721.569336 146.072266 1315.298828 154.086121 289214.28125 154.121933 5749.042969 155.056381 1733.388306 155.070511 31829.095703 155.090042 50888.007812 155.117401 20951.046875 155.129395 2664.306641 156.011322 10328.700195 156.06514 5451.703125 156.101807 86024.132812 156.13797 16171.827148 157.067917 2738.533447 172.041901 8584.882812 172.075699 4126.574219 172.096771 48507.410156 172.132843 93234.257812 172.16954 7276.753418 173.04425 1465.884644 173.078949 13177.285156 173.09256 19345.042969 173.106583 18733.576172 173.12851 63934.875 173.1633 13142.28418 174.021866 6545.434082 174.055511 10436.987305 174.077148 4193.838379 174.091293 8507.058594 174.111771 29495.945312 174.124146 161379.078125 174.14595 20673.978516 187.418335 1181.138062 END IONS BEGIN IONS TITLE=CCMSLIB00016338581 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylputrescine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCNC(C)=O INCHI=InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) INCHIAUX=KFBMJMUYUQWEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338581 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338581 SCANS=176 52.991402 758.862366 55.934864 16711.603516 56.049923 1202.428955 56.965298 5994.166016 57.034035 1234.036499 58.065529 7960.890137 59.049679 2031.588135 60.044945 5353.319824 66.206329 949.244202 67.054581 2342.94873 68.049973 2170.558105 69.033844 5517.118652 69.070023 906.280884 70.065529 10346.37793 70.958107 1418.885986 71.049477 6327.922363 71.929657 6944.218262 72.044662 21746.015625 72.081062 79690.835938 72.230698 936.589478 72.937332 26354.279297 73.08448 1344.963379 73.945206 2225.227783 74.023956 1281.23584 74.096794 1084.925537 81.070114 2175.205322 82.065163 8859.750977 83.049019 2594.403809 84.044464 4267.752441 84.080833 8135.803711 84.959572 1119.289062 85.028748 2626.408203 85.065231 1228.129883 85.084518 1045.671509 86.060188 41487.820312 86.096481 19140.009766 87.044212 6522.066406 88.039444 10332.482422 88.075768 5940.352051 88.968414 12395.033203 90.903229 19271.880859 90.947754 39653.652344 90.953323 1591.561401 91.948044 1009.07196 91.955528 2277.419189 92.321487 1108.586548 92.943207 1123.28479 93.069794 2573.447266 95.049194 5494.718262 96.044701 1267.633057 96.080734 1403.848999 96.412117 1110.515991 97.064903 1921.457397 98.060074 98674.75 98.096642 1865.698608 99.002983 1386.385254 99.044243 1395.55957 100.075577 4460.355469 101.059662 1905.717041 105.934814 20091.458984 106.979218 1711.454468 107.950401 2013.454712 108.913757 1066.934814 108.958275 12476.609375 109.064873 2628.690186 110.05999 15907.966797 110.096352 1116.151123 111.044113 4808.550781 111.080902 1062.907349 111.983963 1302.729004 112.075615 8448.320312 113.059601 2202.267578 113.10733 22377.294922 113.963631 14021.993164 114.054962 5215.45752 114.0914 416612.09375 114.971443 5360.363281 115.0392 1175.965576 115.094772 13340.657227 116.070747 2272.577393 116.966286 1594.316162 119.950562 2023.373413 122.019287 14713.990234 123.945366 27409.140625 125.96125 5122.528809 126.054871 6593.470703 126.091225 6320.938965 128.070572 74379.9375 128.106918 4897.606934 128.950821 54435.472656 129.030746 4073.93457 129.102127 5802.303223 129.953842 1289.336914 130.10585 1066.374023 130.966263 1923.641724 130.981613 2461.772217 131.11792 215928.75 131.929794 16020.541016 131.974289 9755.611328 132.003494 2280.394287 132.121353 6339.136719 137.059601 4834.614746 138.055008 2396.486816 139.01799 4550.612305 141.958969 1242.929199 144.065308 9432.639648 144.102127 4644.708984 144.997055 1914.596802 146.961349 50699.972656 147.032578 1588.032104 148.976837 7339.975586 149.940521 66591.382812 149.960663 34843.753906 150.014191 23836.886719 150.942047 1436.171753 150.969131 4398.564453 154.086258 1906.043213 155.070404 2460.696045 155.081696 1707.530518 155.117966 2551.230957 155.973785 1912.651855 156.065414 13690.549805 156.102081 13388.373047 156.137863 5291.815918 167.950897 5062.542969 167.971786 21730.615234 172.097076 2472.970215 172.95343 7410.537109 172.977386 1401.172852 173.012512 5127.772461 173.078873 34645.6875 173.128571 44805.113281 173.164917 5351.839355 173.984177 1797.09314 174.076355 21761.634766 174.112335 14050.038086 174.130905 4879.060547 186.930267 1104.593262 190.962402 4352.677734 191.022522 4899.322266 END IONS BEGIN IONS TITLE=CCMSLIB00016338582 PEPMASS=173.129 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylputrescine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCNC(C)=O INCHI=InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) INCHIAUX=KFBMJMUYUQWEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338582 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338582 SCANS=177 55.054668 936.164307 56.049984 1601.199097 56.873253 969.223267 57.045185 5396.70459 58.42815 796.357727 58.959797 940.467896 60.044876 4496.536621 60.056137 1785.037842 62.151947 766.395569 66.659836 770.299988 69.070152 3478.90625 70.065468 16149.787109 71.049438 2286.77832 71.060753 5140.680664 72.0448 10286.591797 72.0811 27409.964844 72.084824 1818.490967 72.937439 1319.219604 74.060394 3858.040283 82.065475 1828.452759 84.044632 1066.393921 84.080948 3762.789307 86.060204 1551.220215 86.096558 19081.976562 87.043999 7361.012207 87.055473 4551.986328 89.940048 1109.804688 90.90332 5236.663086 90.947838 1163.244995 98.096817 1005.698853 98.984146 1561.339478 100.075813 5135.339355 101.070984 1647.783813 102.055 1380.894531 104.070496 1900.373535 105.066101 1073.953735 108.184143 878.365784 110.096748 8350.226562 112.075813 6430.824707 113.070839 1273.471313 113.107338 8368.637695 113.963715 5298.47168 114.054871 1904.187744 114.091415 143662.125 115.094849 4716.359863 116.070648 1347.921875 117.969948 1722.204956 122.019081 3906.478271 125.070885 1328.359619 126.091484 3832.448242 128.070953 4866.329102 128.106659 8717.885742 128.875473 809.626404 130.050079 1362.781128 131.117981 72435.125 131.929581 7625.611328 131.974564 6672.925293 132.121399 1354.203857 132.957169 1061.119141 143.082458 1186.777222 148.976212 1087.32666 149.940536 17022.082031 149.960098 3809.053223 149.979935 1755.347534 150.014709 3339.410889 154.086685 7155.720215 156.102554 1252.209961 156.138062 1936.604492 163.895203 1246.127319 172.095764 2008.115479 172.108231 5508.324219 172.133133 16324.073242 172.147598 1148.890381 172.153778 1033.008423 172.953339 2230.189697 173.079605 1592.808716 173.092484 1740.285645 173.109222 1726.54895 173.128738 16222.791992 173.164612 4717.226562 173.985229 1173.726929 174.089767 1133.653198 174.111984 2893.129395 174.124084 40907.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016338583 PEPMASS=173.129 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylputrescine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCNC(C)=O INCHI=InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) INCHIAUX=KFBMJMUYUQWEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338583 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338583 SCANS=178 55.018379 6520.959473 55.054577 22468.675781 55.934898 3236.76001 56.049999 10294.786133 56.965294 11328.200195 57.033981 14074.011719 57.045292 3731.250732 57.070427 2678.434326 58.065586 9016.830078 59.049812 1330.79541 59.788174 1218.245972 60.044849 67790.179688 60.056305 1331.090942 60.301029 1303.36377 60.605927 1459.139404 61.040134 1929.868408 66.031303 1439.154175 67.054565 18401.113281 68.049789 6599.551758 68.058037 1425.575684 69.033798 3613.421631 69.07016 52298.386719 69.073692 2607.823486 70.06546 33054.25 70.073616 2389.273926 71.049438 191068.21875 71.060516 7473.98584 71.50753 1673.193604 71.92942 2707.521973 72.044647 198063.546875 72.05291 8170.447754 72.081062 1005217.0625 72.937286 13121.889648 73.028923 3041.638672 73.047981 6715.763184 73.064896 3025.282471 73.078239 2367.015625 73.084343 47066.757812 73.088249 2387.435303 74.023857 7607.324219 74.06028 3495.218506 75.055542 2726.258057 79.017769 5862.653809 79.054459 2933.667969 81.033615 3445.457275 81.045837 1802.082397 81.070084 27265.222656 82.065323 22639.884766 82.073021 2545.439697 83.049133 10972.374023 83.060204 1660.887451 84.044601 27208.673828 84.080887 93317.679688 84.959526 3167.293213 85.028641 2272.52832 85.039635 3383.700195 85.064972 60518.257812 85.083984 2784.811523 86.023529 2131.096436 86.060081 7895.208496 86.096519 2227987.0 87.043991 18503.900391 87.093689 9520.62207 87.099724 126879.171875 88.039223 2276.051514 88.075783 42395.875 88.968468 1876.563232 89.079239 2169.120361 89.107201 1793.794189 89.939796 3855.529785 90.947632 12725.868164 91.054237 8125.722656 93.069992 6323.729492 94.064644 1994.657349 95.04921 18904.535156 95.085365 6681.925781 97.028763 3418.125732 97.065475 4614.194824 97.101357 2125.964111 98.060081 34233.492188 98.09639 17022.287109 98.97567 1543.860474 99.008064 1873.68689 99.044044 39573.199219 99.080521 1693.535645 100.046898 1926.085815 100.075684 224258.65625 101.059616 6564.741699 101.079056 18364.802734 101.095787 1897.170654 102.054947 19092.076172 102.091209 10875.723633 103.122978 190962.375 104.070518 7450.868652 104.126259 10086.755859 105.934723 8886.317383 107.950386 9252.963867 108.958153 3792.197998 109.027763 1627.459961 109.064743 40495.8125 109.101265 6443.083496 109.95845 15972.984375 110.060181 15901.027344 110.067581 2999.104492 110.096481 14684.714844 110.103683 4619.192383 111.043999 12880.164062 111.080612 6337.875 111.984802 1612.602661 112.027931 1968.447266 112.039307 3277.294189 112.047264 1865.93396 112.075745 38586.148438 112.083572 3009.970947 112.111679 2586.963135 113.034676 7886.992676 113.059502 13544.582031 113.107323 274339.5625 113.963486 11134.869141 114.091339 5237622.5 115.038513 1843.076294 115.087593 29164.021484 115.09465 363556.375 116.070351 15126.095703 117.018738 7989.780762 118.086426 11277.973633 119.048851 2553.245361 119.950027 1779.941895 121.569778 1614.835205 122.019188 13661.529297 122.065552 3906.006348 123.945221 8142.426758 124.028282 3718.29126 125.96106 8566.581055 126.054665 8657.041992 126.063698 3199.436279 126.091652 21681.125 126.099541 2900.385254 126.972198 2199.200928 127.032303 7655.04834 127.050262 7247.651855 127.075226 9420.378906 127.086449 15955.086914 128.01593 2227.453857 128.070557 141054.375 128.106995 31305.498047 128.950851 19358.761719 129.012802 15309.323242 129.045746 1774.458618 129.055252 12189.657227 129.102127 8240.740234 129.138596 2048.362793 130.049866 26039.578125 130.086105 33099.421875 130.966522 19907.224609 131.117844 3121015.5 131.974121 3231.010986 132.003647 6297.651367 132.101288 12059.344727 132.121475 224466.359375 135.58577 2624.443115 136.525299 2177.804199 137.059616 44657.320312 138.018402 44562.207031 138.063232 3253.227539 138.090912 1728.993408 138.520111 2353.45166 139.017838 7975.54541 140.070602 6804.744629 140.521362 2073.884521 143.080856 2201.52832 144.102203 16366.704102 146.059982 3292.908691 146.961563 17233.498047 147.022934 2878.951416 148.976929 46079.753906 149.51532 2117.962158 149.526657 3108.574951 149.940338 7634.970703 149.961014 16641.330078 150.014236 36028.769531 154.085159 21748.542969 154.122147 3768.240723 155.070114 42999.433594 155.108124 2470.752441 155.117813 83631.867188 156.038528 17429.777344 156.064835 37257.625 156.138367 1007284.125 157.097168 11901.949219 157.141907 105786.101562 167.97171 5806.981445 170.995941 1947.429199 172.060272 2909.653076 172.096207 24926.708984 172.13298 52808.996094 172.148834 5332.553711 172.153519 6699.331543 172.168564 2936.779785 172.97731 2261.745605 173.012192 10600.952148 173.038788 10084.914062 173.057785 3331.250244 173.080872 22149.119141 173.128555 700676.375 173.164825 1300684.625 174.054092 3193.087891 174.076218 21452.542969 174.101379 7925.004883 174.122696 31525.279297 174.132355 56239.679688 174.168365 156903.234375 189.006943 3007.138916 190.999451 1619.513916 191.022385 3178.202881 END IONS BEGIN IONS TITLE=CCMSLIB00016338584 PEPMASS=173.129 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylputrescine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCNC(C)=O INCHI=InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) INCHIAUX=KFBMJMUYUQWEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338584 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338584 SCANS=179 54.375336 831.578064 55.018448 1100.274658 55.054951 5311.202637 55.935108 1349.553589 56.050068 1987.194702 56.965359 21872.548828 56.967609 1239.724976 57.034225 5892.555176 57.045334 2037.923218 57.070297 975.840515 58.065857 1812.157104 59.037243 1822.44812 59.049812 950.606445 60.044914 7488.524902 60.575333 802.941895 66.694756 1082.642334 67.054573 9654.868164 67.545937 962.4021 68.049973 2104.602539 69.034035 5279.358887 69.045296 1749.099854 69.070427 8632.227539 70.06559 8954.4375 71.049545 18901.404297 71.06089 2489.355957 71.929939 990.925598 72.044746 49821.253906 72.053299 1145.27771 72.081154 106905.03125 72.937645 2096.604248 73.028938 2321.562744 73.041489 949.292908 73.048035 1853.98645 73.084633 6042.186523 74.024254 1258.877686 74.060585 2122.833496 79.054626 5194.902344 81.034088 4884.279785 81.070129 21493.457031 82.037292 1374.793579 82.065689 1768.839478 83.0494 6871.518555 83.085693 1717.606567 84.044792 4927.940918 84.081184 6543.210449 84.959961 6082.691895 85.028519 8669.601562 85.06485 8757.433594 86.060196 8516.269531 86.096642 18900.800781 87.044273 10904.711914 87.055626 1597.195312 89.07122 1501.841797 89.940216 6439.268066 90.054924 2423.842529 90.903633 2395.620361 90.947792 2456.506104 91.054199 3757.720947 93.070038 4566.024902 95.049278 28813.263672 95.085571 1310.30896 96.044235 1473.303589 96.052689 6769.969727 97.028534 1670.853882 97.065033 8464.530273 98.060318 5009.130859 99.003128 1321.560913 99.044167 38390.304688 99.080276 1752.158936 100.021103 1101.488281 100.039398 6135.007812 100.047493 1546.097656 100.076096 2324.406738 100.112221 21276.171875 101.041771 1399.442871 101.060097 5146.324707 102.037697 986.514832 103.054466 1291.459961 104.070877 5249.51123 107.950577 4342.658691 108.044662 1138.162598 109.005051 1162.779419 109.064972 16557.294922 109.101418 5184.783691 110.068123 1737.692017 110.096703 2125.140381 111.044121 9778.776367 111.080673 5950.881348 112.039833 1091.993408 112.075768 30233.71875 112.111809 1208.795776 113.023232 7243.927734 113.059898 12752.484375 113.07933 1744.412476 113.107437 35655.257812 113.963982 5083.731445 114.091507 603028.8125 115.038811 2026.228638 115.087532 1938.820312 115.094902 37231.3125 115.344315 932.861694 116.0709 1865.171387 118.050079 13900.613281 122.019356 14236.348633 125.059761 1734.317993 125.961441 6531.722168 126.055138 3582.008057 126.063667 1390.997192 126.091217 3888.371338 127.075577 14373.241211 128.016495 7290.390137 128.053162 15726.985352 128.070801 7438.624023 128.107132 405235.59375 128.143158 8067.78125 128.950775 2101.171875 129.022385 8541.68457 129.054382 1051.610107 130.062088 1336.054443 130.086395 4297.118164 130.966675 13668.551758 130.978958 1437.478271 131.118042 339000.28125 131.930206 4399.420898 131.951721 1040.409424 131.97438 4570.105469 132.003906 5787.489746 132.044724 1481.878906 132.102646 1380.72168 132.121597 26338.042969 137.05986 16046.257812 138.063873 1611.052856 144.028534 1098.293335 144.110886 1504.190308 146.027054 2044.420166 146.060608 6453.364258 146.117554 9203.730469 146.961868 1661.294067 147.033035 15473.706055 148.96579 2105.216797 148.977341 34576.871094 148.989243 1868.911987 149.940765 13574.3125 149.961075 5354.764648 150.014587 29094.679688 151.017105 1279.793579 154.048965 1466.762451 154.085388 8062.477051 155.000946 1977.487183 155.034256 1766.839844 155.070801 15489.432617 155.081818 3135.939209 155.106644 1264.296997 155.118439 6577.668457 156.065262 1953.003052 156.102188 5310.527832 156.138596 1806.525879 165.044205 1750.9021 168.018936 1037.106567 172.097076 6860.766113 172.132492 8242.394531 172.153305 1431.689087 173.012375 38733.574219 173.042618 5320.45166 173.081284 13764.43457 173.093796 2434.95752 173.128586 85045.796875 174.017181 1353.485718 174.056442 11870.65918 174.076584 4857.276855 174.111908 16380.584961 174.124557 25117.232422 174.147064 15499.34668 191.022858 35105.179688 192.026993 1147.028931 END IONS BEGIN IONS TITLE=CCMSLIB00016338585 PEPMASS=173.129 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylputrescine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCNC(C)=O INCHI=InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) INCHIAUX=KFBMJMUYUQWEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338585 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338585 SCANS=180 52.945156 1675.654541 55.054916 10481.538086 56.050217 11509.599609 56.965546 2663.818848 57.045509 55451.265625 57.517551 1435.138916 58.065948 3135.901855 58.783924 1454.738281 60.045105 17551.6875 60.047337 1591.166138 60.056419 5032.692383 67.054947 5689.109375 68.050148 2585.756592 69.034111 4533.132324 69.070663 4889.68457 70.02948 2237.874512 70.065804 33874.992188 71.049828 8879.629883 71.061005 75968.039062 71.064949 3744.084229 72.045036 71193.78125 72.081421 247380.078125 72.937912 2058.904297 73.084602 4681.883301 74.024193 4016.70874 74.060768 11348.317383 74.096642 1724.141113 74.210693 1839.368896 79.61422 2064.17749 81.034248 2298.246094 82.065735 9684.021484 83.049736 18094.244141 83.061104 3011.198242 83.749977 1684.079834 84.044846 12160.907227 84.081337 85130.179688 85.028999 3797.662354 85.040192 1837.103394 85.065468 4127.87207 85.084633 3982.676025 86.006561 2411.094727 86.0606 19699.705078 86.096954 53358.738281 87.044586 101564.023438 87.055649 8935.1875 87.100266 2579.797852 88.087547 11802.888672 90.055542 3704.417725 93.07032 2431.137207 95.086113 5478.337402 97.065323 2418.86499 97.076363 2899.26001 98.060455 10416.121094 98.096939 3973.653809 98.984627 2739.040283 99.008415 2207.904053 99.04451 4004.530273 99.092087 2071.820557 100.076149 30269.925781 100.113098 1898.926025 101.060127 2441.772217 101.071335 5523.109375 101.0793 1744.699341 102.055496 6309.283203 102.091522 2156.000732 103.123718 2967.382324 104.071014 54956.222656 109.027916 1844.151611 109.101685 3236.581299 110.060219 12429.499023 110.096756 106227.96875 111.080734 7735.553711 111.099976 13363.640625 112.075836 7419.321289 112.087318 3040.893799 112.112122 3704.293701 113.060013 3407.951416 113.107559 64465.800781 114.056229 9994.725586 114.091606 1227106.25 115.075691 2000.565063 115.087585 3323.174316 115.094879 44399.902344 116.07119 9548.213867 125.071068 14391.585938 126.091507 16138.509766 127.050552 3088.92749 127.086708 44517.230469 127.095589 4593.197754 128.07048 12775.818359 128.09082 2299.682129 128.10701 15346.400391 129.102631 3730.000977 130.050186 7588.802734 130.086044 9584.304688 131.11795 643991.625 132.121826 20645.132812 143.071777 3063.425781 143.081696 25300.046875 144.080978 3539.439697 144.101807 12364.744141 146.060242 4420.70752 147.386093 1897.650635 154.086075 39437.242188 154.096832 3417.602295 154.122482 52118.757812 155.089676 8192.114258 155.116135 13974.286133 155.128052 3946.970947 156.06572 3733.771484 156.101349 4332.160645 156.113037 2987.202637 156.138809 12166.65332 157.108521 3227.333496 170.060242 3531.091309 172.042038 2412.750977 172.096863 21113.685547 172.133072 286178.375 173.04451 3569.75 173.05867 2306.531738 173.090485 9037.75 173.126526 103844.429688 173.164307 21519.939453 174.055756 3994.795166 174.123581 364221.21875 175.11911 2289.496094 190.951828 2473.425049 191.022827 2673.947998 END IONS BEGIN IONS TITLE=CCMSLIB00016338586 PEPMASS=173.129 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylputrescine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCNC(C)=O INCHI=InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) INCHIAUX=KFBMJMUYUQWEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338586 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338586 SCANS=181 55.054855 2438.02417 55.934891 30917.908203 56.965347 5837.755371 58.33041 1027.87561 60.04488 6405.09375 67.054504 962.678406 70.065491 26254.095703 70.958298 4376.992188 71.049591 1159.897827 71.381546 1082.53064 71.929634 12845.179688 72.044701 30664.253906 72.08107 113695.726562 72.937416 20366.025391 73.084473 2055.239258 73.945221 6916.02832 78.665138 940.145203 81.034019 1554.182861 81.070114 2354.351074 83.049301 4305.185547 84.044571 1015.860229 84.080887 14711.063477 84.959923 1498.61377 85.028488 1779.153076 86.060196 1865.665405 86.096481 19446.257812 88.039406 2420.106689 88.075836 1197.745728 88.33709 1083.171021 88.96846 20225.568359 89.939774 4999.621582 90.903206 18481.974609 90.947632 24859.808594 91.950363 1012.605835 91.955605 9444.644531 95.049026 1675.34082 95.085953 1337.165161 96.820572 1110.721924 97.028374 1395.989624 98.060127 4883.734375 99.003311 2426.602539 99.044029 2105.209473 100.075783 1113.490723 100.591545 1107.165283 101.060425 1432.044189 101.095566 977.869019 105.934868 36753.980469 106.979118 2327.293945 107.950577 7990.914062 108.958473 8283.225586 109.064835 4171.710938 111.044014 4496.07666 113.022888 1340.327759 113.059258 1580.421753 113.107323 28408.875 113.963676 16790.667969 114.091415 609723.9375 114.971504 10340.858398 115.094673 20422.382812 116.070618 45665.925781 116.965981 2140.537354 117.073906 1091.873657 119.951012 2261.934814 122.019279 22163.5625 123.94545 52568.796875 125.059837 1665.791748 125.961159 14142.916992 126.924118 1295.776978 126.971664 1811.207642 127.039124 1325.493896 127.075623 2084.293701 127.086479 1707.897827 128.070755 5471.296387 128.107086 5689.625488 128.95076 105417.664062 129.02179 1469.172607 129.102371 5832.952637 129.951599 1352.298706 130.085815 1335.90332 130.966537 4680.407715 130.98175 1691.705566 131.117935 331806.25 131.929993 15987.140625 131.974579 9210.963867 132.003265 5270.42334 132.122238 8481.048828 137.059708 1905.039795 144.997803 2648.18042 146.961395 87986.695312 147.032761 2122.577393 147.963638 1423.556763 148.96608 1832.818726 148.976746 11271.041992 149.557724 1333.383911 149.940567 54312.65625 149.960495 19480.193359 150.014328 29716.533203 151.018066 1570.238159 155.070343 2326.936279 155.118042 7270.558594 156.101807 4885.570312 156.138489 1357.796997 167.950897 2781.62085 167.971664 10008.665039 169.97757 1775.244263 172.153656 1287.525757 172.953125 8716.501953 173.013077 8558.837891 173.078522 35355.242188 173.092514 8152.918457 173.128647 66342.757812 173.164978 5032.708496 174.054642 1362.751099 174.113724 1456.706421 174.131958 7342.728027 180.220749 1452.304321 190.962769 2615.526123 191.022278 7950.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016338587 PEPMASS=173.129 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylputrescine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCNC(C)=O INCHI=InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) INCHIAUX=KFBMJMUYUQWEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338587 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338587 SCANS=182 55.054699 1590.147705 57.045231 3686.072998 57.070339 1371.221313 58.065521 883.690063 60.044743 1244.746948 65.358948 779.922546 67.05442 849.387451 69.070183 1193.147461 70.065506 3757.77002 70.870674 738.446106 71.060638 4659.141113 72.044495 3454.053223 72.081085 5851.461426 74.096809 1671.910034 83.04921 1217.552124 83.193779 806.87439 84.080994 3577.98999 86.060043 1296.192627 86.096581 4177.686523 87.044121 8867.020508 87.055481 3616.003174 97.715607 833.845093 100.075699 5529.128418 101.059906 9039.799805 101.070747 1001.034729 104.070747 5109.737793 108.4823 933.356079 112.075478 1049.896729 114.091362 29644.460938 116.070488 3911.625977 126.037025 1145.657715 126.090775 981.880798 128.052567 970.626465 128.070572 1070.251465 128.107208 5692.563477 131.118088 14969.00293 131.974609 1156.161499 143.081696 1203.944336 146.059921 1007.823975 149.940384 5665.237793 154.941605 2120.893799 156.101685 3674.025391 172.133499 1101.715332 172.952332 6632.575684 173.107697 1504.316528 173.128677 3711.460449 174.055725 1470.69104 174.090454 1189.321655 174.113174 1780.982666 174.124252 29157.955078 174.148376 15566.700195 190.962173 1845.318604 END IONS BEGIN IONS TITLE=CCMSLIB00016338588 PEPMASS=173.129 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylputrescine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCNC(C)=O INCHI=InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) INCHIAUX=KFBMJMUYUQWEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338588 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338588 SCANS=183 50.699505 843.108887 51.94088 1355.306152 55.018421 5029.116211 55.054802 8114.200195 55.935005 1093.436035 56.058262 870.141174 56.965298 20240.291016 56.967701 1260.60437 57.034004 11242.954102 57.07048 2052.271973 58.065514 8328.90625 59.049778 2341.848389 60.044949 5624.346191 67.054688 14736.717773 69.033966 7284.164062 69.070274 9246.054688 70.065407 10819.245117 71.0495 36723.246094 71.085968 6778.596191 72.044716 26895.152344 72.081116 94553.445312 72.937386 4205.366699 73.028839 1609.115845 73.065117 996.364807 74.060341 20915.800781 79.054535 7658.799316 81.033829 5707.851562 81.070076 23774.351562 82.065559 1930.510742 82.073242 1155.664673 82.502373 1105.234619 83.049355 13323.226562 83.085609 2385.814941 83.929947 4476.832031 84.080963 12864.455078 84.937355 1111.179199 84.959755 3982.225586 85.028564 8702.487305 85.065033 23373.755859 85.9459 1638.520386 86.06012 9155.351562 86.096588 18998.675781 87.044266 6928.583008 87.055473 2744.942139 88.112228 7212.373535 89.071075 1597.506104 89.6651 1220.926025 90.903358 11163.65918 90.947731 2433.617188 91.054428 5804.606445 93.070007 13334.462891 95.049255 25065.447266 95.060677 2041.442871 95.085701 25631.826172 96.052788 2365.321289 96.089172 1250.367554 97.02877 8411.523438 97.064941 56329.539062 97.071121 2127.738037 98.059639 1069.640991 98.068634 1319.356812 98.096756 1443.890747 98.984322 6658.971191 99.003433 5772.168457 99.044159 35255.640625 99.080574 38868.367188 100.075806 13429.253906 100.112144 26111.095703 101.060051 2424.753662 102.948334 2112.650146 103.038803 1256.994751 103.956093 2512.294434 104.070473 1613.320679 105.069931 2433.748291 107.085495 1456.10083 107.950409 5447.074707 108.958008 1776.869263 109.02285 1686.945557 109.064827 25765.386719 109.101257 18263.408203 110.030586 1461.329956 110.068199 1324.321167 111.044212 6482.307129 111.080482 11512.759766 112.028206 2383.564941 112.076279 1413.039673 112.083992 5234.770996 113.023544 5966.656738 113.059662 16642.039062 113.107414 23367.435547 113.96357 11561.25293 114.055321 4691.937988 114.091461 482354.875 115.039032 2300.263428 115.075462 18470.550781 115.094429 11691.152344 116.001534 1255.535278 116.0308 1057.25769 116.070625 2390.200195 117.038727 1590.73584 118.086563 6005.966309 119.035973 5447.151855 119.085373 2342.567871 119.950935 7372.237793 121.966431 1286.910645 122.019287 39488.859375 123.044228 4319.546387 123.117081 1769.153809 125.060036 1993.953003 125.095871 2430.734863 125.962166 5384.42334 126.055145 1647.521362 126.971802 4486.006348 127.038948 4890.402344 127.059669 1192.862183 127.075409 28915.777344 128.016647 5114.516602 128.035553 1555.182739 128.070633 16453.0625 128.078979 1540.411621 128.106735 9628.834961 128.143478 14053.699219 129.02182 1293.085815 129.102707 1141.150146 129.535751 1828.906494 130.027939 1572.755127 130.046295 1318.160767 130.122681 8342.101562 130.543655 1156.0271 130.966553 7056.60791 131.117981 268202.46875 131.929718 11731.564453 131.950928 5107.401367 131.975128 10614.151367 132.00383 13594.248047 132.044632 1212.430054 132.121384 7316.412109 137.059647 14325.137695 137.096146 13544.926758 139.074936 2217.260254 140.951416 2319.390381 141.019638 1403.264282 142.966812 1361.887207 144.138199 9039.272461 144.982437 1883.722778 146.025635 1420.464966 147.032974 1538.631836 148.977249 15525.253906 149.940689 39606.03125 149.961365 18629.851562 149.977463 2415.250244 150.014374 75367.367188 150.97226 1125.975464 151.039032 1886.081055 154.08493 1808.282227 154.095703 2226.420654 155.070511 18053.353516 155.106827 52967.957031 155.117981 3856.416504 155.97496 2064.202148 156.065247 8899.55957 156.138657 22315.435547 157.049545 2090.000732 160.04422 1810.043213 161.046265 1666.480103 167.972015 7812.344238 172.075882 21409.970703 172.09642 6529.024414 172.152725 5943.155273 172.169846 5655.100586 172.977463 4164.634766 173.012253 5429.331055 173.045593 1482.877808 173.08107 18036.138672 173.095413 2238.592773 173.128693 54885.285156 174.021713 1433.25415 174.055313 1952.110107 174.077621 1577.652588 174.103058 1924.33374 174.13356 2546.182617 174.149002 79765.734375 191.022659 6299.352051 END IONS BEGIN IONS TITLE=CCMSLIB00016338589 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C4:0 (delta mass:70.0415) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-6-9(12)11-8-5-3-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=OUDMGPCUNMAAHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338589 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338589 SCANS=184 51.349537 2836.032227 54.454067 2458.593018 55.018234 4595.405273 55.054657 28948.410156 55.934868 4435.337891 56.049889 19712.138672 56.965252 12676.487305 57.033878 25918.181641 57.070312 16382.458984 58.029125 15856.077148 58.06559 18653.585938 58.556927 2385.046875 59.049404 2415.41626 60.044773 67102.515625 60.056026 13522.411133 67.054535 6385.23877 68.049507 2977.053223 68.982414 4213.80957 69.033691 23667.376953 69.070107 219425.796875 70.065315 84091.242188 70.073448 4637.466797 71.049324 261711.796875 72.044586 88138.6875 72.052811 4335.030273 72.080956 466262.71875 72.937302 10865.328125 73.028564 30796.34375 73.04818 2860.643311 73.08432 13117.537109 74.023773 14834.766602 74.060356 12942.43457 77.008575 2909.309814 81.033569 19439.570312 81.069756 4311.79541 82.065331 11820.851562 83.049187 5520.40625 83.085663 3279.979004 84.044357 14947.05957 84.08078 202719.796875 85.010681 18600.953125 85.028397 3284.893311 85.064743 15065.876953 85.084137 5473.386719 86.060104 14663.707031 86.096397 4210927.5 86.992668 10741.388672 87.043816 22870.9375 87.055206 17064.283203 87.093925 10716.052734 87.09964 162137.40625 88.039307 12281.533203 88.07563 71848.710938 90.05481 22206.474609 90.947731 10733.045898 95.048828 3474.241699 95.085167 3797.527832 96.080872 6432.394531 96.530922 2732.053955 98.059975 6173.225586 98.096199 27880.523438 99.043976 44999.308594 99.092026 4298.36377 99.099503 4512.996094 100.075531 654958.5625 100.111702 3124.295166 101.008423 4339.362793 101.059601 16186.776367 101.07196 3748.991943 101.079155 13909.725586 101.095795 4128.586426 101.549133 3395.476318 102.054337 4605.538086 102.091446 3511.503906 103.023834 57583.199219 103.122841 279986.09375 104.024185 4237.333008 104.030434 6016.100098 104.126167 6623.272461 105.003258 25418.732422 105.934265 2685.77417 108.0802 5108.124023 109.049644 6234.992188 109.064964 3026.730713 110.04847 4955.689453 110.059975 15243.366211 110.096588 12623.196289 111.043991 4065.051025 112.075668 29003.957031 112.086433 6300.414062 112.111938 5863.102539 113.008118 3255.132568 113.035942 6233.42627 113.059433 4621.938965 113.107269 43237.863281 114.047844 4613.461914 114.054916 31550.263672 114.091217 645055.25 115.075096 17534.634766 115.094681 27813.722656 116.070564 45993.175781 117.054405 43676.796875 117.102264 10346.452148 118.0858 20343.419922 119.018936 14031.574219 121.034706 23469.380859 123.013763 3004.148682 126.036263 82842.320312 126.043869 18501.138672 126.09124 16747.199219 126.127548 5174.584473 127.03756 4125.918457 127.05011 37088.960938 127.086433 12094.311523 127.122795 10522.443359 128.018448 4272.60498 128.026794 4388.666992 128.070465 14362.285156 128.106827 514621.46875 128.950745 6367.467285 129.039047 3105.50415 129.054977 3503.426025 129.102448 23512.527344 129.110062 23529.855469 130.086197 41896.46875 130.095428 5052.975098 130.55188 4970.907715 131.002167 3490.644775 131.018799 23252.951172 131.117737 744885.6875 132.101593 5416.239258 132.121475 38585.0625 132.902512 3842.131348 133.034393 32413.378906 135.031525 3480.252686 138.038239 11187.169922 139.557632 4345.358398 140.07074 4818.345215 140.106903 4684.397461 141.102829 4473.597656 142.042709 4224.940918 143.117905 4414.491211 144.103348 5016.247559 145.034271 5766.397461 145.070709 6489.837402 145.100693 19891.880859 145.133392 416652.125 146.059219 6523.30957 146.136887 23572.445312 147.049515 24379.378906 147.112061 5603.067871 149.011429 5160.936523 151.046417 22061.621094 153.066513 4157.955566 154.086258 25352.154297 154.122894 12402.234375 155.091019 3463.098145 155.117371 44884.480469 155.126495 2771.69165 156.010849 12134.65625 156.048615 185871.03125 156.103119 51562.054688 156.138199 1583384.75 157.14238 94551.742188 162.55545 4446.846191 163.081665 6714.821777 163.111145 15215.210938 165.060104 11112.776367 172.096252 20392.330078 172.133286 18006.091797 173.029663 60383.570312 173.067078 17789.326172 173.078552 324040.34375 173.093582 21450.019531 173.128433 233228.828125 173.164688 1692691.625 174.020554 3799.020996 174.05864 64658.21875 174.08136 17387.300781 174.113266 31216.080078 174.131714 15757.394531 174.148575 12402.990234 174.168747 99157.0625 175.119034 20420.193359 185.040527 41593.082031 191.024963 3333.327148 191.039703 96208.640625 191.075439 21794.931641 192.041718 11788.536133 192.07901 3282.428223 END IONS BEGIN IONS TITLE=CCMSLIB00016338590 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C5:0 (delta mass:84.0572) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=ZHMAZSZLIFVWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338590 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338590 SCANS=185 53.135925 1468.212036 53.447605 1508.329224 54.185497 1460.062012 56.965042 9659.039062 57.033649 10965.633789 57.07016 37064.875 62.319962 1722.611206 63.189316 1780.68811 70.992241 1611.516235 71.049149 3531.897217 72.080765 265514.125 72.156822 1725.615479 72.208824 1726.21814 72.936958 2796.725586 74.146324 1641.494751 75.044044 2353.070068 78.752205 1598.156738 78.909729 1839.602783 83.048996 3461.378662 84.014931 2792.070557 84.081039 2234.650391 85.064735 64785.632812 86.096397 18117.023438 87.043854 2359.644775 89.107437 16993.402344 90.014763 3996.285156 90.903214 63639.898438 93.02018 7716.741211 95.451408 1979.249268 99.019951 2188.771973 99.043961 22784.339844 99.081276 1959.934448 100.991028 1908.585571 102.091415 3368.654297 103.022728 4149.182617 105.911461 1906.627319 108.914047 3869.8479 109.100502 3167.773682 112.028015 157293.46875 112.529396 3645.787109 112.990707 9744.181641 113.9636 33915.722656 114.091316 36200.042969 121.032974 11515.226562 122.018898 4625.59668 127.075584 3145.226807 127.086769 2183.519287 128.107285 3086.060059 130.966187 11116.393555 131.001511 26189.601562 131.929688 204563.890625 131.973969 9494.260742 132.004318 3754.871582 132.101898 8805.262695 132.54126 2210.296631 132.930527 3743.370361 133.007172 3708.700928 133.0345 10941.94043 135.023132 13280.939453 137.059692 3581.01709 139.075211 3382.158691 139.484268 1850.276611 145.075485 4458.53125 147.023361 2259.633301 148.976944 13571.417969 149.012131 31079.728516 149.038635 2337.124268 149.940323 333638.625 150.014359 25519.324219 150.942245 9328.048828 150.965927 2572.867432 155.02916 3843.403809 155.07019 4160.495605 156.050079 8537.518555 156.138229 828063.0625 161.038345 9344.932617 167.023132 2466.504639 167.951157 16479.074219 172.097519 3867.189697 172.169556 7947.882812 172.956192 24007.068359 173.038712 8596.71875 173.079498 29325.501953 173.164749 351612.90625 174.127441 9264.216797 188.261978 2036.143433 END IONS BEGIN IONS TITLE=CCMSLIB00016338591 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C5:0 (delta mass:84.0573) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=ZHMAZSZLIFVWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338591 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338591 SCANS=186 55.018314 4697.565918 55.054657 5399.202148 55.882786 991.062012 56.049938 5430.942383 57.033936 5360.634766 57.045197 1738.372437 57.070297 42404.402344 57.936924 991.158142 58.065582 2351.69751 59.662247 973.782166 59.928844 1091.168945 60.044781 6402.200684 60.056091 1681.145264 60.081188 1589.988281 61.040051 8077.780273 66.322556 1046.525269 67.041893 1042.840454 67.054451 9978.871094 68.057999 1506.520264 69.033676 1426.885376 69.070183 6129.051758 70.065384 60526.832031 71.049316 14560.860352 71.060738 2136.186035 71.068855 1429.778442 71.085739 1853.400635 72.044624 32274.257812 72.081001 345113.8125 73.084389 14536.602539 74.023857 2730.444336 74.060127 9745.251953 76.039436 2417.603027 79.05423 9412.485352 79.349434 1232.801514 80.057503 1316.820312 81.033783 2171.778076 81.069931 47592.25 82.065315 9333.233398 82.073296 1390.100952 83.049225 9350.416016 83.085709 1352.450684 84.044434 5995.847656 84.052521 1978.756348 84.080765 27997.046875 84.085373 1745.320068 85.028427 233731.0625 85.064796 70340.71875 85.070183 1388.441162 86.031754 8481.907227 86.060104 39942.679688 86.096428 82000.671875 87.044006 22495.494141 87.09938 1673.048584 87.968307 2573.030273 88.075516 8356.258789 88.112076 2098.244873 89.107124 8828.691406 90.034828 1797.480225 91.054161 1343.03064 93.069702 6590.007812 95.049034 6463.981934 95.085594 1640.911621 96.044487 1194.287842 96.052483 2095.241211 97.028557 1063.260986 97.064682 6954.056152 98.02356 1259.340942 98.060074 7965.936523 98.096291 1950.869751 98.984253 4541.02832 99.044022 6668.18457 99.080719 2056.35498 100.038994 2892.007568 100.075554 30526.041016 101.079094 1127.425293 102.054482 1757.914673 102.091278 18602.476562 103.122932 2850.726318 104.052757 1933.214233 104.070778 4758.960449 107.04911 9245.958008 108.052101 9958.704102 109.064713 86877.734375 110.060043 7064.611328 110.067924 4401.879883 110.09639 1778.634644 111.043823 28182.445312 111.080063 1529.507202 112.075745 5155.683105 113.059509 9280.080078 113.070923 2127.787109 113.095627 1448.369263 113.10733 23377.78125 114.03759 1497.817871 114.054932 70868.84375 114.066261 9056.989258 114.091293 589018.6875 115.075264 6682.77832 115.087303 2603.518799 115.094566 26179.875 116.070518 110901.828125 117.07373 6072.065918 126.091148 8023.090332 127.040291 1141.564575 127.050049 1930.176025 127.075317 30300.804688 127.086418 25862.789062 127.095062 3662.776855 127.122826 2815.496582 128.070496 18637.628906 128.106735 23564.603516 128.143433 4589.053711 129.054626 2381.867188 129.995743 2684.99585 130.051208 6789.975098 130.086288 10769.693359 131.05954 2935.989258 131.117783 281568.09375 131.974014 1981.692505 132.065536 2938.575195 132.101868 11882.742188 132.121277 12746.964844 132.969788 1389.719849 137.049896 3067.134521 137.059677 84535.21875 138.054153 1532.305786 138.06311 5392.826172 139.057861 1215.804565 144.0811 1245.488892 144.101746 2006.040649 145.133774 1202.161011 146.049179 1468.612793 146.060104 31036.443359 146.071182 1875.253906 154.085999 2731.053223 155.070236 20329.882812 155.081299 1651.764648 155.117859 5303.126465 156.011276 106454.632812 156.065247 5106.883789 156.103287 20668.761719 156.138306 643231.875 157.1418 35887.433594 172.079758 1807.139771 172.096786 11366.44043 172.132782 4163.695801 172.154099 1676.282593 172.169586 1735.594116 173.044144 1432.733276 173.079697 9191.62207 173.092331 24298.681641 173.106552 2849.231201 173.128357 62880.414062 173.164764 141706.234375 174.021866 66839.289062 174.054474 20624.078125 174.075623 7274.73584 174.088226 10870.770508 174.112122 28835.34375 174.12439 19272.113281 174.148743 45903.398438 174.167694 7944.368164 END IONS BEGIN IONS TITLE=CCMSLIB00016338592 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C4:0 (delta mass:70.0416) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-6-9(12)11-8-5-3-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=OUDMGPCUNMAAHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338592 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338592 SCANS=187 50.975117 720.512512 56.965611 893.95697 59.389225 708.475525 60.044937 1462.735596 61.011139 837.173462 62.050129 670.336731 69.070274 1634.458374 70.065491 3514.621826 71.049591 6115.40625 72.081039 2076.411865 75.409943 874.188049 84.080902 1710.476562 86.096382 75598.476562 87.044174 1874.380981 87.055466 1978.526978 87.099968 1640.904541 88.075874 985.452148 90.90316 1162.78894 100.075523 12366.703125 103.123093 3533.87085 112.076118 5558.550781 114.091263 1157.920166 126.037254 1425.083618 126.091064 10886.111328 128.10672 12025.634766 131.929993 1096.087646 131.974442 1538.001343 146.060211 1073.91687 149.940674 4237.922363 150.014511 1019.964172 156.048004 4529.355957 156.101807 17465.617188 156.138046 25979.042969 172.096497 1168.252319 173.04277 2183.442139 173.107941 3839.696777 173.129303 1300.24939 173.164536 28570.052734 174.057098 3706.222168 174.112518 5070.754883 174.126862 7764.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016338593 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C5:0 (delta mass:84.0573) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=ZHMAZSZLIFVWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338593 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338593 SCANS=188 51.513554 681.37915 55.018375 2002.825806 55.054787 1780.973633 56.050011 1935.847534 56.965313 5332.071289 57.033985 922.699158 57.070339 9564.089844 58.065609 1144.731934 59.250431 778.632629 60.044933 1421.445312 60.081367 890.375977 61.029083 1358.651245 64.616653 776.428406 67.054626 4026.812744 69.070229 2050.848877 69.982674 765.020752 70.065384 7884.802246 70.245041 811.155212 71.049408 1695.962769 71.085953 1251.584595 72.044678 1121.424805 72.0811 99955.398438 72.937325 1276.333252 73.084442 4321.317383 74.06031 5838.971191 79.054321 1363.27832 79.662636 806.82373 81.070076 9205.553711 83.049446 1051.653442 84.044617 8036.577148 84.081146 9746.703125 84.959969 2231.359131 85.02417 1154.173828 85.02861 12843.143555 85.064796 15573.516602 86.060234 3981.41626 86.096611 16804.71875 87.044106 5060.328125 89.107269 2245.546143 89.939926 2103.529297 93.069862 1178.789795 95.049408 1274.730957 95.085899 1034.316895 96.044586 3852.550293 97.065147 1199.214966 97.991844 1254.622314 98.06028 1302.165405 99.00309 934.116821 100.07589 1761.825562 100.112251 4044.372559 102.091515 4570.961914 105.000557 1029.749023 107.950272 3476.783691 108.052658 1676.122559 109.064964 14708.623047 110.060387 1102.627075 110.09626 2188.22583 111.044029 9745.387695 111.080185 1552.706177 112.075554 1641.772705 112.082779 1025.286621 112.094292 1482.297363 113.023384 4059.061279 113.059853 1404.278076 113.962982 1051.286499 114.055077 12474.942383 114.091545 17489.779297 115.03875 3793.13916 116.049545 1426.693481 116.070709 2250.626709 116.527245 972.824219 119.522781 1872.986938 121.098801 1886.11792 122.019249 12179.353516 125.96138 5283.058594 126.054993 3729.456543 126.091339 4189.419922 126.12764 1453.137451 127.075439 8887.411133 127.086624 5723.861328 128.053329 1874.228027 128.070648 14448.84082 128.107361 1746.962891 128.143417 3938.078613 128.528275 5619.078613 128.536896 1078.914917 128.950302 1045.557007 129.102264 1301.229858 129.536072 1888.569092 130.061356 4229.200684 130.086731 1078.985718 130.966614 14509.994141 131.031113 8760.472656 131.951416 1543.398438 132.003525 7640.069336 132.101654 4281.753418 136.076157 978.004822 137.059784 30535.974609 138.063339 2191.112305 138.541321 1743.535522 139.017044 1346.139771 139.530899 1978.550537 140.036346 9856.782227 141.517685 5123.875488 142.03392 4508.833008 145.052246 1048.972168 146.06015 6370.337891 148.977203 26719.234375 149.940735 1596.004639 149.961349 4353.650391 150.014481 30890.539062 150.523224 4279.513184 151.03894 2007.318481 151.596939 2010.246216 152.047089 9244.399414 153.025314 1059.462891 154.086319 6477.59082 155.070358 5245.160645 155.117203 1184.484863 156.011658 1179.589233 156.102417 4326.412109 156.138474 309314.3125 157.142029 34476.28125 161.051865 1847.430786 172.03923 6822.981934 172.096649 7545.574219 172.132233 1025.830688 172.152451 4969.86377 172.167465 1050.765503 173.043793 4543.32959 173.059021 1296.292236 173.080765 4222.115234 173.107529 103409.054688 173.128616 11344.370117 173.164993 94220.539062 174.022552 1487.577148 174.043655 2744.196289 174.057526 8789.763672 174.076202 16260.856445 174.090805 1848.234253 174.112335 12031.636719 174.124603 2983.345947 174.149002 12413.102539 174.167496 11196.360352 192.054138 1726.880859 240.054489 1262.202393 242.034073 1024.708618 251.456833 980.730103 258.064453 1445.401978 285.075592 8027.774902 303.087341 1239.729248 447.347382 2308.93457 574.454407 1128.867554 1651.976807 1321.82019 1717.312866 1174.830811 END IONS BEGIN IONS TITLE=CCMSLIB00016338594 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C4:0 (delta mass:70.0417) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-6-9(12)11-8-5-3-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=OUDMGPCUNMAAHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338594 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338594 SCANS=189 51.781223 830.818909 52.979149 744.65863 55.054646 1920.360474 56.04995 5435.92041 56.965279 2052.284424 58.065544 2214.515869 60.044758 12276.485352 61.01104 1188.549927 67.054367 1687.067749 68.049652 1319.952026 69.033577 7625.675781 69.070168 9706.025391 70.028893 1194.124634 70.065338 18319.361328 71.049324 20601.382812 72.044548 1068.314941 72.081085 4096.768555 74.060089 5649.793457 81.033592 1524.100952 82.06501 1824.268555 82.805832 952.789795 83.04911 1195.161377 83.06041 5378.16748 84.044479 6894.158691 84.080833 21269.490234 85.028297 1513.98291 85.064827 916.676147 86.005989 956.605042 86.059982 6594.92334 86.09642 237708.09375 87.044098 1489.596802 87.055321 15173.441406 87.063583 1311.353516 87.099808 5654.004883 88.039314 977.883972 88.075714 4483.235352 90.947411 978.332764 96.044403 912.090881 96.068047 1416.571655 96.080276 1090.989136 98.059914 1797.908691 98.09623 1989.814209 100.075493 20935.660156 100.112267 1247.58313 100.601219 917.550049 101.059158 1206.073853 101.070976 2280.287354 101.07869 982.899841 102.05513 3399.135742 103.122963 14913.920898 108.249435 1141.156372 110.059875 2221.327881 110.071106 1301.384277 110.096367 4223.578613 111.265419 920.895569 112.075615 6410.47168 112.111923 3813.070801 114.054665 1751.443237 114.090988 2179.354736 115.039268 1177.828979 115.138573 880.979858 116.070335 6090.893555 117.069931 1200.24353 118.064606 1541.738159 118.085732 1096.533569 126.036995 6153.870117 126.091179 6618.645996 127.032135 8099.750488 127.086563 1174.707275 128.015854 1149.621948 128.070374 10950.40625 128.106689 26120.613281 129.065933 1443.325317 130.086151 5172.669922 136.930954 1050.201904 145.064835 1833.798096 146.059479 4734.858887 150.013885 1566.400513 154.085953 2310.990234 154.94101 1356.131104 155.081039 1543.404541 156.047577 7401.047852 156.06601 1002.024597 156.10199 5103.662109 156.138184 88400.789062 157.141754 1967.562134 172.09552 1417.792358 172.108307 4642.441406 172.13269 11071.37793 172.953217 9634.773438 173.011765 1251.435059 173.037689 11341.328125 173.059113 3038.071045 173.092972 4795.172852 173.110153 1493.042969 173.126846 10100.710938 173.164597 85807.765625 174.007843 1438.218994 174.041183 962.015381 174.055389 6837.262207 174.075974 3836.261719 174.090317 2778.029053 174.102127 1622.31958 174.124481 12738.010742 174.148621 3590.075439 174.167389 4115.015137 188.090729 1063.623779 190.963409 1601.448486 END IONS BEGIN IONS TITLE=CCMSLIB00016338595 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C4:0 (delta mass:70.0417) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-6-9(12)11-8-5-3-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=OUDMGPCUNMAAHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338595 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338595 SCANS=190 55.018375 2303.083252 55.054695 18571.652344 55.057022 1563.672241 56.05003 14642.09375 56.965256 106384.828125 56.968067 4151.059082 57.033939 46739.175781 57.070316 227334.484375 58.029133 1946.411621 58.065571 32374.248047 58.07365 3767.996826 59.049541 18398.515625 60.04203 3412.45874 60.044849 48797.160156 60.056042 28464.167969 61.011093 2540.649902 61.02877 7837.348633 67.054619 9905.513672 67.304367 1588.791138 68.049728 13064.884766 69.033783 11488.420898 69.070084 31714.255859 70.029022 3328.211914 70.065384 150727.171875 70.663795 1817.356201 70.845352 1714.882935 71.049416 58395.519531 71.068619 2942.056641 71.073013 3554.156006 72.044617 43781.507812 72.081017 991762.875 73.028633 28191.671875 73.052475 9617.545898 73.08432 25253.058594 74.023811 10274.887695 74.060219 46169.558594 75.055328 2495.882568 77.865463 2010.709595 79.054329 2638.672119 81.033691 7848.469727 81.070007 12911.604492 82.06517 20735.904297 82.367073 1774.248413 83.049278 25904.365234 84.044495 27844.066406 84.080856 101598.734375 84.959717 14254.633789 85.010605 2560.628418 85.028374 12780.935547 85.052299 11476.398438 85.064842 239239.546875 85.084099 3374.313721 86.005867 9196.287109 86.060097 128305.375 86.068382 9585.294922 86.096474 690679.4375 87.044075 74611.585938 87.055283 42265.316406 87.067802 26878.119141 87.099541 24678.519531 88.039146 10696.955078 88.070259 3494.43042 88.075706 103962.625 89.107262 57935.535156 90.054924 4230.879395 93.069565 3931.686279 94.065285 3845.795166 95.049141 10778.520508 95.05999 2004.394653 95.073051 2081.601807 95.086128 2015.486816 96.044357 3658.418213 96.080688 33735.273438 96.530922 2439.976807 97.028648 3134.182373 97.064819 11486.422852 97.075882 3477.773926 97.08844 2534.634277 98.059975 34661.742188 98.096405 63205.992188 98.975342 11985.320312 99.043999 41297.953125 99.080559 2150.883301 100.039268 3692.269287 100.050522 2452.932861 100.07563 87802.625 100.111877 3382.940918 101.059731 10442.067383 102.054893 25815.673828 102.091232 47741.40625 103.023689 4329.575684 103.062973 14676.423828 103.122849 19166.435547 103.645935 2036.497681 104.030739 3053.190918 104.052734 10918.050781 104.07016 2857.507324 104.559776 4547.642578 105.038353 10795.37207 108.080803 14153.237305 109.06469 11526.249023 110.060104 21770.953125 110.096428 38024.21875 111.019913 3707.778564 111.044136 7175.473633 111.080643 4075.382812 112.039185 3446.670654 112.075668 130206.976562 112.086792 13599.850586 112.111832 4057.633789 112.990829 7870.185059 113.023201 2518.727295 113.059555 19790.376953 113.079063 10008.953125 113.107391 22200.818359 114.055122 28832.287109 114.091339 579723.0625 115.006424 11955.973633 115.022293 7311.291992 115.075348 4577.95459 115.086639 8946.958984 115.094734 25581.167969 116.00206 2071.44873 116.070557 40679.753906 116.106934 4613.967285 116.985909 8919.148438 117.038727 3043.970215 117.054443 2178.532715 118.027931 2415.85376 118.049591 2708.468506 118.086433 3252.314453 120.025513 4050.032227 120.554634 2411.408447 121.064583 2178.098633 121.631958 1869.8396 122.019356 3795.063477 123.116455 2872.310303 124.028297 2351.536865 124.075089 2164.569824 126.036293 4405.76416 126.044128 7691.189453 126.054466 4043.0354 126.091316 117338.304688 126.127663 9031.22168 127.038986 4277.010254 127.070061 71376.671875 127.085213 3273.516357 127.572243 18513.496094 128.016434 10636.463867 128.035706 2745.420166 128.070541 44091.785156 128.106918 154492.515625 128.143234 3502.022217 128.985703 3171.995361 129.019897 23039.865234 129.10202 19671.15625 129.110245 3055.227783 130.050201 4131.047852 130.086273 50210.484375 130.097504 8581.408203 130.525787 2532.540771 131.001556 13472.220703 131.089981 4125.773438 131.117874 222015.578125 131.533279 2225.314209 132.065491 4056.875977 132.101776 16644.787109 132.121078 9121.228516 133.01712 63772.695312 133.033981 7335.781738 134.996536 3359.55957 136.075592 3152.518799 137.059677 9031.575195 138.025894 2036.959595 138.055054 2441.894287 138.080811 2146.28418 138.091232 53732.25 138.541885 2157.967041 140.106613 9527.109375 142.122253 7968.941895 143.117783 23640.212891 144.101959 184434.078125 145.016876 1931.165039 145.133514 9957.563477 146.059799 7981.215332 146.081284 2608.703369 146.997131 1966.905762 147.032181 2523.963867 147.050476 2285.02832 147.112274 7751.311035 149.011932 10098.024414 150.014343 8981.271484 151.027695 45371.628906 154.086868 17293.330078 154.122772 2532.077637 155.034195 17601.880859 155.090149 2439.310791 155.117142 6621.088379 156.047562 11332.348633 156.065674 7890.417969 156.102524 180433.28125 156.138367 1965583.875 157.085861 3196.992188 157.108261 4382.749023 157.141891 113145.671875 158.092133 16860.669922 162.99115 3192.438965 164.022751 4479.259766 165.006989 2463.42627 172.096893 9914.944336 172.133392 21873.587891 173.011353 8472.96582 173.044373 3938.743652 173.078537 159653.953125 173.128281 72991.726562 173.164825 571813.8125 174.043198 10551.413086 174.057602 7845.54834 174.07666 44558.980469 174.112549 350970.28125 174.148773 40881.066406 174.168182 34404.304688 174.183273 3121.472412 175.027695 2981.349854 175.118896 76698.273438 176.122009 3978.438232 189.042938 2373.001709 191.021927 3011.799316 193.017029 3450.605713 193.340714 2163.423096 END IONS BEGIN IONS TITLE=CCMSLIB00016338596 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C4:0 (delta mass:70.0417) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-6-9(12)11-8-5-3-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=OUDMGPCUNMAAHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338596 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338596 SCANS=191 56.965267 26269.720703 59.080471 786.322083 60.054787 705.561462 60.081226 2144.182129 69.070137 11692.009766 70.065453 3749.726318 71.049385 31329.306641 72.044868 1400.343018 72.081024 1522.858521 72.960228 1456.135254 75.055466 1800.912842 78.815811 764.692261 84.044334 1802.999146 84.080841 4759.391113 85.064972 1288.597656 86.060219 965.961548 86.096489 383293.40625 87.044235 1907.183105 87.099747 12100.09668 88.075897 9276.816406 99.04409 1945.765137 99.080368 5742.794434 100.075615 36033.515625 103.122955 24618.304688 110.096581 1381.83313 112.112099 1602.766846 113.023834 1208.636597 113.059677 1055.875244 114.091125 7075.496582 116.070786 2252.465088 118.086304 1115.766846 126.091629 1751.065552 127.006805 1244.212402 128.070282 9035.670898 128.107117 5262.411621 129.022263 8966.624023 131.97406 1067.799927 145.016876 1655.412476 145.064789 1659.6604 147.03273 23795.71875 149.940704 1165.504883 154.085907 1305.476685 155.001541 5708.758789 156.065582 6279.418945 156.138351 151754.46875 157.141983 8423.804688 165.04361 1655.458008 172.096603 1998.340576 172.109344 1471.810181 172.132965 5208.611816 172.151413 978.993469 172.952652 1836.211548 173.012131 49501.441406 173.037231 4300.221191 173.059906 1420.959961 173.079376 2035.013794 173.093796 1163.322998 173.128723 4295.14209 173.16481 169436.78125 174.021149 2346.134277 174.054306 2216.608887 174.113037 2170.093994 174.125122 3487.761963 174.148834 21710.308594 174.16777 6670.188965 191.02272 45543.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016338597 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C4:0 (delta mass:70.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-6-9(12)11-8-5-3-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=OUDMGPCUNMAAHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338597 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338597 SCANS=192 55.018215 11060.805664 55.054657 12650.541016 55.934784 56566.5625 56.965141 16167.758789 57.033833 8284.285156 57.070251 1333.500732 58.065418 1873.236938 59.049435 6084.085938 60.044743 5708.453125 60.055893 2057.373291 60.081097 1977.771484 61.028831 1007.888306 67.054466 16711.835938 68.997353 4908.944336 69.0336 22996.527344 69.070053 38658.195312 70.065353 9517.893555 70.958145 9334.922852 71.012787 4166.993652 71.049278 70598.882812 71.060104 1235.616333 71.227234 1220.125854 71.929504 21681.976562 72.044479 7101.900391 72.052551 1530.011108 72.080894 5768.752441 72.937233 24065.03125 73.028519 6205.94873 73.048035 1098.891235 73.944908 8020.199707 74.060127 2514.110596 75.044083 1223.703857 79.054123 5784.102539 80.945023 2035.548462 81.033348 2361.319336 81.069847 24362.716797 82.065147 2564.051514 83.012535 1939.407104 83.049103 39455.730469 83.085556 9831.271484 84.044434 2449.029053 84.080788 6697.657715 85.028404 48054.714844 85.064674 17837.388672 86.059891 9493.564453 86.096336 593030.1875 87.043907 11540.856445 87.093781 1496.276245 87.099571 32119.478516 88.075623 11818.259766 88.968277 36366.980469 89.939903 6412.374512 90.903229 1567.972046 90.94751 27836.685547 91.054077 2540.824707 91.955414 2000.343018 93.069656 13368.258789 95.048965 24565.660156 95.085587 2702.013916 95.356438 1073.81958 96.014603 2107.815918 96.052269 1478.975342 97.02829 33170.957031 97.064659 57464.0 98.059906 2490.533936 98.975143 2627.316162 98.984009 5992.506348 99.007843 1351.326172 99.043922 23922.734375 99.080238 25192.707031 100.047363 1152.486206 100.075478 55215.851562 100.111938 7363.004395 101.023193 4935.621094 101.05954 27053.013672 101.078957 2031.899902 102.05481 1182.490356 102.948357 1206.420532 103.038803 5753.719238 103.122795 40327.632812 103.942955 1574.164307 104.126358 1295.395752 105.020226 4738.183594 105.934631 65937.085938 106.01001 1074.879639 106.979019 8026.169434 107.950096 14393.867188 108.044594 1202.778198 108.958214 7067.621094 109.028343 5393.507812 109.064758 20507.857422 109.100983 1708.394897 110.012337 1634.55542 110.096077 1672.971069 111.007187 1694.74707 111.04393 24174.597656 111.072639 2536.672363 111.080315 71246.15625 112.046906 1439.737427 112.075569 6240.331055 112.082794 1102.3396 112.11203 2686.443359 113.023392 11532.49707 113.059792 12560.803711 113.071167 1651.753296 113.963654 26855.5 114.055023 4136.205078 114.062485 1168.149536 114.091537 5280.064941 114.971268 1905.403198 115.038918 19341.548828 115.075226 63550.15625 116.070557 10816.213867 116.527946 1456.774536 116.966057 7066.89209 116.985756 2548.746582 117.934593 1257.194702 118.049812 2221.013672 118.086212 4762.245117 118.942657 4121.929199 119.017754 1544.300171 119.950485 1874.5271 121.028412 2334.259766 121.064507 1854.993652 122.019249 16084.874023 123.94532 84176.601562 124.945412 1810.857544 125.960991 16892.630859 126.05481 2481.311279 126.955261 5621.991211 127.039101 15292.03418 127.04747 1531.656372 127.059685 1246.075073 127.075554 37753.042969 127.572113 1450.307495 128.070465 40636.835938 128.079422 2322.095215 128.106918 93634.703125 128.950684 177332.4375 129.01825 8563.610352 129.05452 26860.962891 129.090805 13835.365234 129.110733 4659.371094 129.952286 7369.595215 130.028549 1330.629028 130.050354 1133.65625 130.085785 1361.175049 130.525894 1834.595093 130.942612 1395.988892 130.966583 7976.220215 130.981781 6204.854492 131.117599 1856.526367 131.951523 2447.984863 131.974533 14952.629883 132.003555 5458.45752 132.102173 2345.614258 132.978012 1534.779541 133.949753 2233.676025 135.945801 1525.543579 136.953217 4826.753418 137.059677 10890.948242 138.025894 1506.139038 139.002594 6860.321777 139.039108 17466.333984 139.075363 65501.796875 141.018311 4274.803223 143.034164 2624.702148 143.681091 1649.050293 144.966141 2185.518555 144.997818 8932.365234 146.961258 158117.578125 147.033218 9081.047852 147.043213 1190.810547 147.963104 6802.292969 148.976593 15911.858398 149.940475 4834.795898 149.961014 27080.658203 149.978775 1268.007446 150.013931 30402.210938 150.972885 1350.578247 151.937958 1271.702271 152.001831 1508.644897 154.941315 2083.397461 155.033676 7170.980957 155.070557 15489.698242 156.065598 5693.114746 156.102585 3819.544922 156.138138 260787.1875 157.049194 15310.705078 157.085724 26355.054688 157.14151 35932.488281 159.968857 1940.213867 162.319519 1392.244507 167.070145 7162.496094 167.971451 14227.068359 168.077698 1473.102783 169.97644 1339.240723 172.15274 1309.611816 172.170212 1400.015381 172.952499 10433.50293 172.992477 6066.463867 173.011887 18097.625 173.041885 5892.285156 173.079483 37106.539062 173.164719 306433.9375 174.022491 3760.015625 174.054749 6703.623047 174.075958 9964.849609 174.113861 9799.917969 174.125885 4163.63916 174.148804 24762.488281 174.168106 41179.082031 174.986237 1450.972168 175.060013 6632.23877 175.073807 1682.859741 175.119812 1726.976318 190.962936 1936.265747 191.02272 18108.382812 192.026505 1239.728516 END IONS BEGIN IONS TITLE=CCMSLIB00016338598 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C4:0 (delta mass:70.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-6-9(12)11-8-5-3-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=OUDMGPCUNMAAHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338598 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338598 SCANS=193 51.348289 945.577271 52.317699 883.922119 52.890244 964.687073 53.760212 760.097107 55.054745 4520.816406 56.049976 16052.713867 56.444801 832.263306 57.073818 842.50769 58.065647 7666.22168 59.060856 1351.860107 59.630131 1082.612915 60.044838 71821.976562 60.056015 1019.507874 63.735207 955.858643 66.602905 967.797729 68.049866 1330.968628 69.070206 32899.011719 69.07399 1445.957886 70.028984 11561.62207 70.065453 41580.941406 71.049408 33386.355469 71.068802 1085.459106 71.169098 866.406433 72.044571 5686.221191 72.081047 28765.259766 73.039978 1178.294922 73.084328 2490.299072 74.060287 48686.351562 82.065308 12503.214844 83.060432 6630.985352 84.044456 18743.138672 84.080872 18927.050781 85.039597 1736.636841 85.088867 1287.755005 86.096497 596641.9375 87.055336 109138.476562 87.099663 14824.65918 88.039246 9191.948242 88.058685 1539.102051 88.075768 7035.210449 93.069595 1751.624146 95.06012 1088.226318 96.080582 4355.125 98.096367 4737.475586 98.984116 1129.894287 100.075645 67829.835938 100.111992 10993.8125 101.060181 1379.805786 101.070969 25934.765625 102.054916 14508.46875 103.116234 1243.04248 103.122902 31009.089844 105.065727 14512.673828 108.080528 2658.952637 110.023445 1462.392822 110.060165 12520.69043 110.096359 18385.306641 111.062645 1168.978638 112.075562 2642.743896 112.112129 8814.833008 113.107254 1921.520996 114.05484 1997.501099 114.09137 41159.546875 116.070686 25111.619141 118.08622 4616.930664 126.091331 1157.030396 127.050064 9404.407227 127.086578 8544.669922 128.070572 70848.203125 128.106964 150782.859375 129.101852 2038.382568 129.110443 4532.978027 130.04985 2486.714111 130.086029 1395.348022 131.117798 18973.128906 138.090805 1474.884399 143.117783 1654.207642 145.096924 9553.652344 146.060028 1960.412842 156.047531 1337.246582 156.066315 1933.922974 156.103104 8339.260742 156.138382 176188.765625 157.142151 7845.272461 165.776169 1231.951904 169.411972 1178.431274 173.059006 1722.963501 173.092819 12260.745117 173.106247 2218.984619 173.128616 56553.648438 173.164795 183030.703125 174.055679 4357.012695 174.076767 13756.288086 174.11264 2463.219727 174.125946 4863.03418 174.148712 2630.655273 174.167831 5756.35498 182.386749 1165.528076 END IONS BEGIN IONS TITLE=CCMSLIB00016338599 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C4:0 (delta mass:70.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-6-9(12)11-8-5-3-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=OUDMGPCUNMAAHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338599 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338599 SCANS=194 51.940525 1936.515015 55.018433 1247.886963 55.054779 4614.711914 56.96524 3705.062012 57.070461 1571.637573 67.054565 8337.686523 69.070221 11294.542969 70.065598 4125.899414 71.049393 29802.476562 71.053116 1234.687012 71.929733 1255.638916 72.044617 1988.87439 72.081123 5861.987793 72.937386 6555.410156 74.096832 1350.545654 81.069771 3332.594727 83.049431 1098.735718 83.085663 1499.652466 83.929939 4918.877441 84.080673 8221.103516 84.937546 1206.571167 84.959938 1492.573242 85.064819 2205.442871 85.945648 2362.52124 86.096504 428414.4375 87.099838 7386.40625 88.075859 9121.967773 89.070976 1559.67395 89.939987 5675.867188 90.074158 1559.706299 90.903305 10834.603516 90.947701 5992.158691 91.054199 999.08252 93.069664 1181.239014 95.049217 1896.470337 95.085548 7121.677734 97.007599 1311.772705 97.064583 1749.402344 99.003136 7132.046875 99.043922 4919.775391 99.080276 1299.723755 99.244125 1019.84845 100.075668 37252.347656 100.112076 19038.748047 101.059578 1518.298462 101.334106 1078.892578 102.948181 2320.675781 103.122955 32300.083984 103.956223 2217.7854 107.950508 8149.652344 108.958015 1277.900757 109.064964 5514.099609 109.101196 12131.032227 109.300117 918.73877 111.044144 929.319092 111.080605 1458.743164 113.059677 2108.185059 113.940193 1292.253662 113.963745 6994.612793 114.091309 4651.057129 118.086067 2608.169922 118.943573 1387.935425 119.950821 4453.224609 122.019188 48585.757812 125.961266 6994.390137 126.091064 2198.182373 126.962814 1479.30249 126.97187 8069.049316 127.039322 3871.090576 127.07634 1475.498169 128.106583 3908.775146 128.143188 11081.644531 128.951263 1816.443237 129.968063 1014.043335 130.966232 11273.550781 131.085114 1229.651123 131.117691 1847.610718 131.929443 8327.37793 131.950623 6707.896484 131.975372 7749.346191 132.00354 15483.487305 132.902328 1316.04126 137.05986 1940.625854 137.096375 1945.752686 140.042175 1213.268433 140.509949 1454.63855 140.951096 1974.809082 142.967224 1807.035889 143.974014 1330.572144 144.101334 2294.042236 144.982651 2390.313965 146.060181 2065.650391 148.976883 30999.732422 149.940613 22956.248047 149.961166 23438.767578 149.979248 7607.087891 150.014191 78498.09375 150.960693 1547.37561 151.018158 1653.333374 152.017731 1034.088623 154.085602 1480.967407 155.070374 2399.750732 155.082367 1619.226318 155.106247 4303.291016 155.974442 2324.367676 156.138336 202660.65625 157.141815 4097.146484 158.166214 1071.191406 167.95047 1265.66687 167.97171 6738.144043 172.096771 2461.827637 172.1521 5975.814453 172.167877 1817.882812 172.952362 4766.324219 172.977234 4493.866699 173.078934 6823.799316 173.093796 2904.478271 173.132584 4874.090332 173.164825 230464.265625 174.05484 1553.015015 174.149017 7091.647461 174.167969 6189.506836 END IONS BEGIN IONS TITLE=CCMSLIB00016338600 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C4:0 (delta mass:70.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-6-9(12)11-8-5-3-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=OUDMGPCUNMAAHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338600 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338600 SCANS=195 50.011963 2879.338379 52.592693 2630.478271 56.050003 17634.736328 60.056118 19620.820312 64.076294 3327.989746 67.054688 7735.824219 68.04966 3783.425293 69.033813 17620.59375 69.070175 291875.4375 70.065414 143998.328125 71.049423 23636.289062 72.081062 27125.958984 81.069771 5053.900391 82.065155 5231.970215 84.044716 13629.984375 84.080864 361261.5625 84.959839 6926.090332 85.084038 5909.581543 85.088661 4516.175781 86.060173 297914.28125 86.096466 10101116.0 86.992599 8544.521484 87.04406 933630.625 87.093658 27879.412109 87.099678 306217.1875 87.993523 4936.317383 88.075676 606178.375 93.069824 17684.060547 95.060448 6985.868652 95.072655 4007.755859 95.085312 6125.09082 96.080711 31296.126953 98.008606 4717.714355 98.060143 19038.339844 98.096405 55625.257812 100.075775 28303.101562 101.008034 5176.014648 102.02079 3657.774902 105.00322 23643.947266 106.003792 16095.84668 108.080536 4997.797852 109.07589 6494.341309 110.096375 265411.6875 111.055626 4849.155762 112.111969 155470.953125 112.831337 3718.400635 114.091469 41021.769531 116.019142 14366.777344 116.07045 74450.492188 119.01857 29564.539062 120.080544 5465.105469 126.091927 4709.326172 128.106979 43861.847656 129.139267 3728.533936 129.815598 3518.693359 130.086288 5838.675781 131.018799 7305.37793 131.117661 5046.322266 133.015884 3709.284912 134.029739 6710.448242 137.029678 6806.116699 137.07103 7961.760254 138.091324 540104.1875 138.127335 55034.003906 141.115662 3930.310791 144.014084 37051.382812 144.050446 15805.25 145.034775 16496.150391 145.0522 24926.552734 145.10022 18366.210938 146.037018 5772.078125 146.047882 21795.902344 146.065796 4879.497559 147.031097 4836.444824 154.122574 6376.098145 155.081726 12537.470703 155.1185 3679.341553 155.154282 35770.84375 156.050537 6514.73291 156.102127 920968.0 156.138336 2437321.5 157.141815 145690.09375 162.024796 40371.15625 163.111145 8580.879883 164.023071 15096.212891 172.095261 28655.847656 172.133713 4367.091309 173.031448 30722.484375 173.041748 40846.132812 173.078217 15857.280273 173.093414 62104.199219 173.164841 661260.25 174.030563 24096.074219 174.045166 5999.98877 174.112427 843024.375 174.1689 33533.269531 175.027191 19171.34375 191.039474 4920.09082 191.055969 5710.753906 192.041672 6260.813477 193.037262 4419.035645 END IONS BEGIN IONS TITLE=CCMSLIB00016338601 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C4:0 (delta mass:70.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-6-9(12)11-8-5-3-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=OUDMGPCUNMAAHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338601 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338601 SCANS=196 51.347565 73813.679688 51.349598 80672.578125 54.451576 93635.75 54.453808 66917.359375 55.841572 54961.601562 56.965347 65231.964844 58.065609 87123.984375 60.044922 67743.929688 67.054657 87209.484375 69.070213 3149643.0 70.065559 103653.4375 71.049416 8052177.5 72.052658 142501.296875 72.081032 1007669.0625 74.258163 62699.554688 79.993805 82144.179688 84.080925 459649.9375 86.096527 116404416.0 87.099754 4247651.5 88.075737 2190751.75 99.043869 87410.039062 100.075691 10321804.0 101.079094 390949.96875 103.122993 9320838.0 104.126228 245208.140625 113.107948 73988.828125 114.091438 2770304.25 118.086113 364748.5 121.689499 75882.515625 128.1073 138254.75 131.117783 1542215.5 150.854492 66629.53125 156.138458 49039376.0 157.142059 2942997.5 173.078674 2602628.5 173.164948 51573336.0 174.168564 3653622.0 175.119766 76279.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016338602 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C5:0 (delta mass:84.0575) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=ZHMAZSZLIFVWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338602 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338602 SCANS=197 75.027534 2189.839355 79.05481 7145.037598 80.121109 1185.056519 81.034142 4976.787598 81.070442 30768.220703 81.074883 1578.420654 82.06591 2016.908813 82.073669 1525.411133 83.013756 1827.914673 83.049759 10725.288086 83.08606 25836.445312 84.04496 8093.438477 84.081299 30722.535156 84.089256 1715.667603 84.960091 1650.998413 85.028915 26190.089844 85.065331 154732.546875 86.032524 1638.797974 86.0606 33272.886719 86.068726 8420.493164 86.096947 183038.359375 87.044647 25412.203125 87.049965 1839.815308 87.055832 15432.066406 87.100342 12077.623047 88.022141 1704.942993 88.039749 1740.162231 88.047997 1242.161621 88.076118 1945.237549 89.107803 21978.339844 89.940102 1685.206299 90.015259 2428.993164 90.05545 4891.379883 90.192856 1211.631836 90.903778 5507.127441 90.948219 5501.368164 91.054604 10423.067383 93.070282 19258.009766 94.065636 1216.963379 94.073959 1593.446167 95.049553 11695.580078 95.060814 2037.434814 95.086029 20203.642578 96.044815 2573.684082 96.081139 1277.108032 96.089287 1440.532227 97.008011 7594.84375 97.028786 5375.07666 97.065407 11560.608398 98.012604 2202.199707 98.060577 10298.095703 98.096939 8518.124023 98.975601 5392.001465 99.003433 2456.890381 99.020622 8424.636719 99.044434 14285.998047 99.080887 56636.09375 99.09156 14131.15332 100.076088 101325.789062 100.082924 3668.292969 100.112549 9929.776367 101.023918 9816.663086 101.059982 9605.941406 101.079483 5208.135742 101.096489 98129.0 102.055161 2034.262085 102.091812 22696.398438 102.099152 3375.862061 103.023277 2026.016357 103.054657 1880.630371 103.123222 8680.796875 104.071457 1215.795166 104.908485 1194.166626 105.020576 5301.05957 105.070602 1313.321411 105.935219 2361.740479 107.049271 1671.004028 107.951073 1769.079834 108.015427 2042.233398 108.025856 2307.987305 108.395714 1420.624023 108.951508 1306.577026 109.028847 2321.809814 109.065041 44511.378906 109.076561 1655.392822 109.101456 5303.052734 109.956612 1189.603149 110.012306 1485.757935 110.060471 2544.754883 110.068047 4600.75 110.096703 19550.808594 111.044319 29816.923828 111.080757 23419.208984 112.028709 2729.779785 112.076004 15329.391602 112.112556 6904.723633 113.023483 8543.417969 113.050087 1129.141846 113.059906 10481.760742 113.107841 18187.996094 113.963989 2733.757324 114.05558 13624.25 114.091606 566815.125 114.127869 82881.992188 115.039238 4714.416992 115.075653 38644.003906 115.087341 4113.812988 115.094727 31288.380859 115.131317 2941.367188 116.07093 48731.40625 116.107353 5015.365234 116.986092 2687.784912 117.020805 10098.488281 117.038635 1525.523193 117.055702 1354.575195 117.102486 34198.648438 117.522583 1913.236572 117.536224 2762.630615 118.028358 1580.492188 118.065247 7860.37207 118.086388 5858.482422 118.105957 2312.876709 119.017982 5255.30957 119.030991 2098.245361 119.049461 1553.640137 119.085991 2001.321533 120.081436 1701.452148 121.065063 2646.368408 122.019585 11422.068359 123.945717 5144.15625 125.533989 1250.488159 126.025589 20451.230469 126.091187 2716.144043 126.527344 1887.161011 126.955193 2897.727783 127.0755 20771.4375 127.085754 3273.586426 127.095024 1776.647705 127.123138 12470.732422 128.023331 10905.108398 128.036102 9520.430664 128.049835 1524.609863 128.070755 11947.998047 128.107086 197210.515625 128.143616 12522.910156 128.950638 10006.672852 129.01886 2099.245605 129.045624 1979.927979 129.054749 8132.251953 129.069778 5133.385742 129.091019 6079.908691 129.102158 7239.364258 129.110611 11833.734375 130.065186 82630.789062 130.086533 4889.459473 130.09758 8874.603516 130.122849 2424.750732 130.526459 1619.990723 130.966797 2055.933105 131.069275 7115.082031 131.117935 174613.5 131.929596 5250.367188 131.974792 1798.71521 132.004074 1552.380127 132.044388 20854.634766 132.10202 13491.655273 132.121796 13564.730469 133.926544 2654.70459 134.997147 1698.993042 135.030579 2886.800293 137.059586 43310.074219 137.096176 1536.75061 138.062973 8453.583008 138.09108 19445.113281 138.127441 1472.965454 139.002777 1684.777954 139.039246 1435.778931 139.075333 18272.701172 142.03389 1440.64624 142.049774 2149.266113 143.072693 2218.307617 144.080734 71054.132812 145.06546 4711.705078 145.075729 69593.960938 145.133469 62105.640625 146.059952 59694.359375 146.07933 5520.625 146.137543 4464.191406 146.961334 8702.77832 146.996155 1643.050781 147.044022 2185.157227 147.064026 2011.096436 148.111816 7603.557129 148.977112 10860.504883 149.011673 2548.61084 149.940475 17093.337891 149.961121 6493.213379 149.978531 2960.718506 150.005157 6164.153809 150.014221 16404.908203 151.039047 6492.11084 151.937561 8800.634766 154.086441 2411.131836 154.12265 1887.517944 155.070511 23372.371094 155.081345 3103.911133 155.11763 16483.130859 156.011581 5396.958984 156.030151 1624.134766 156.065689 4996.198242 156.080887 18125.060547 156.102737 65791.328125 156.138275 1257138.25 157.022934 13176.686523 157.075439 27693.958984 157.086136 4707.145996 157.105469 6740.287598 157.141785 143429.421875 158.059723 1455.009766 158.09227 7359.889648 158.14325 4283.055176 162.547806 2376.525879 167.972092 1986.268555 168.017807 7351.359863 172.097015 2891.42627 172.132996 6740.774414 172.154175 2253.729248 172.168945 10186.720703 172.978455 1617.973022 173.001511 5988.913086 173.044418 5514.116211 173.069672 14914.738281 173.078964 43148.445312 173.094589 5299.19043 173.128387 175420.75 173.164764 381067.9375 173.985352 5705.245117 174.006638 2538.539307 174.022003 63560.535156 174.043747 5026.017578 174.055283 56786.136719 174.077026 4520.367188 174.090317 34275.296875 174.11409 44219.152344 174.127563 18447.21875 174.131409 18125.230469 174.148788 81824.335938 174.167953 47023.222656 174.997208 5676.158203 175.026291 6680.32373 175.057571 10161.851562 175.076279 2594.045898 175.086014 53359.523438 175.119171 41336.292969 175.144653 10402.188477 184.133377 1369.679321 186.991333 1785.880615 192.054199 7226.591309 193.000732 1552.287354 END IONS BEGIN IONS TITLE=CCMSLIB00016338603 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C5:0 (delta mass:84.0575) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=ZHMAZSZLIFVWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338603 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338603 SCANS=198 76.039734 7882.566406 79.054214 1672.511475 81.033585 1303.407349 81.069832 6478.020508 82.065346 1142.617188 83.049484 1380.739502 83.085739 1383.01001 84.044792 2447.564941 84.081306 28163.146484 84.9599 4137.26709 85.028488 4292.347168 85.065262 29205.078125 86.060638 13350.077148 86.096916 89564.234375 87.044533 98536.46875 87.099747 2423.48584 88.02153 1170.718872 88.0392 1939.629395 88.075462 1134.021606 89.107735 2983.275391 90.903244 5257.411621 90.947678 1443.070068 91.054245 1838.503052 93.07 1041.101807 95.049339 1457.135498 95.08535 2390.446289 97.028458 1229.822632 97.065186 2231.714111 97.075867 966.057007 98.096161 4978.828125 98.975433 1187.473633 99.003174 1628.430786 99.043869 1324.1427 100.03894 1573.757324 100.076057 28542.349609 100.112022 5289.375977 101.023117 4536.964844 101.034309 2199.640137 101.059669 3769.854004 102.054802 1627.490356 102.066093 3918.55957 102.091629 7250.930664 103.123093 1386.511597 104.070541 1240.317505 107.049438 1020.785522 107.950104 1173.960693 109.064934 9323.567383 109.100891 6697.642578 110.059799 2186.420898 110.067627 1980.682007 111.043831 5822.548828 111.063179 1593.127319 111.080292 1411.231567 112.076035 10972.216797 112.086884 5476.227539 112.112053 1394.086182 113.023338 1701.843262 113.05983 7839.953613 113.107399 1412.379272 113.963348 1186.285889 114.054703 4526.039551 114.09153 47613.808594 114.102806 12486.728516 114.127945 22149.283203 115.075554 89512.757812 115.087532 3760.779053 115.094322 2145.194824 116.070854 43327.371094 116.078743 4879.166504 119.002083 1303.987183 119.950836 1535.387207 122.019455 16309.852539 126.043236 1135.408569 126.954811 1699.106079 127.075279 4578.245117 127.122925 11473.984375 128.070786 1399.602539 128.081665 7018.148438 128.106689 9163.43457 128.117905 7731.240234 128.126724 1494.701904 128.143402 10054.054688 128.950684 4273.149414 129.054688 1848.469116 129.102173 10313.972656 130.065109 3367.755859 130.086151 9314.969727 130.097214 14677.0625 130.965759 1436.485718 131.117569 4854.272949 131.929596 2041.899536 132.003342 5418.080078 132.043976 2092.62207 132.065125 6127.407715 132.101944 18310.867188 133.926544 1699.569702 133.949921 1312.104736 137.059616 8792.43457 138.063141 1151.714722 144.965866 3831.800049 145.066391 1442.178223 145.076096 17827.800781 146.041061 2421.635742 146.059769 10696.117188 146.080307 1263.267456 146.092468 2333.193604 146.116226 1184.69458 146.961136 2269.7854 147.032883 1244.042847 147.112534 4568.850586 148.976776 7073.118652 149.940414 15795.143555 149.960831 6946.212402 149.977921 2417.453613 150.014633 30329.210938 151.016815 1187.523682 151.937286 7036.107422 151.960205 1633.155518 154.057083 1327.356812 155.070557 1194.569458 155.118011 1427.015015 155.998367 1691.717773 156.011292 53280.964844 156.103394 13138.427734 156.138199 380641.28125 157.096848 5131.614258 157.107498 4960.017578 157.142731 42169.542969 158.092102 14958.480469 158.116898 6428.901367 165.007141 1272.955566 167.950958 2202.536865 167.972137 1648.843628 171.993149 1701.678589 172.153503 1424.119141 172.952118 3705.180908 173.078583 134655.9375 173.12796 46769.210938 173.164642 106552.414062 174.02182 34680.34375 174.055099 8358.798828 174.080429 6727.090332 174.093613 14646.165039 174.111557 4336.715332 174.123489 101517.523438 174.148575 22530.683594 174.160751 6882.503906 174.169067 6684.975098 174.183334 2216.344482 174.985947 1765.761841 175.026535 3946.896973 175.059708 1579.83728 175.07251 1445.672852 175.085922 2384.364258 175.11882 65005.460938 175.144562 2840.121826 183.018539 1187.105713 190.962051 1253.431274 191.022766 1568.043701 193.001541 1599.044312 END IONS BEGIN IONS TITLE=CCMSLIB00016338604 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C5:0 (delta mass:84.0576) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=ZHMAZSZLIFVWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338604 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338604 SCANS=199 55.935181 11696.68457 57.07077 45447.582031 57.214916 3445.750244 61.806263 3383.405029 71.929771 3616.20459 72.081535 207998.03125 72.937775 9581.801758 73.663582 3356.571777 85.065422 68969.054688 86.097015 4530.991699 89.107742 10929.116211 90.947952 11402.28418 94.100868 3557.872559 99.003914 4022.8125 101.940918 3840.523193 102.091896 6305.688477 104.551193 3475.861572 108.958405 5892.399902 113.964439 4181.578613 114.091576 28969.046875 122.019325 16035.821289 123.945007 7345.708008 128.950867 12100.804688 132.10231 6258.38623 146.961441 19160.71875 148.976959 5494.006348 149.940491 7934.38623 149.96077 8148.3125 149.978439 5594.107422 150.014206 21291.265625 156.13829 353014.34375 167.97197 8743.841797 173.16481 128917.101562 177.995117 4831.309082 185.012238 3556.916016 END IONS BEGIN IONS TITLE=CCMSLIB00016338605 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C5:0 (delta mass:84.0576) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=ZHMAZSZLIFVWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338605 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338605 SCANS=200 55.018295 25397.474609 55.054752 37872.285156 56.049946 36865.507812 56.96534 27803.199219 57.034019 84880.921875 57.07037 358520.59375 58.073524 5208.189941 59.060787 3475.99292 60.72821 3058.503174 61.011211 3799.828613 67.05455 45545.75 69.033783 7357.51123 69.070175 66449.734375 69.563515 3166.83667 69.566628 4822.830078 70.065353 38256.851562 71.049484 72065.015625 71.060654 4088.498779 72.044579 4308.400391 72.081093 1267655.375 72.959969 4703.476074 73.065033 4604.817383 73.08445 31428.617188 75.026581 15631.163086 76.039551 35861.308594 79.05426 25662.945312 80.057724 3281.06543 81.033676 16217.191406 81.070076 330359.59375 82.073425 16781.820312 83.049286 42958.144531 83.085693 4627.42334 84.044411 5192.058105 84.080826 20079.439453 85.028603 74459.703125 85.064934 355436.0625 86.005943 18871.441406 86.060204 152668.6875 86.067963 12666.734375 86.09655 778909.6875 87.044014 6793.523438 87.099854 15430.915039 89.107399 78606.109375 89.112526 6994.598633 89.768791 3175.056396 91.054436 27066.378906 93.070084 48877.023438 95.013382 3874.63623 95.049164 15911.78418 96.266937 3722.979492 97.064873 22520.595703 98.06012 21118.378906 98.071129 5760.751953 98.096466 4979.124512 99.04406 30825.585938 99.080414 6916.470215 100.075729 4483173.0 101.0597 103257.304688 102.091331 50103.792969 103.122856 37795.121094 104.052765 15423.685547 104.070404 16021.144531 109.064842 567058.9375 109.101387 18455.044922 110.067986 25546.847656 111.036453 5609.61084 111.044128 167891.203125 111.080498 6643.464844 112.047173 14079.045898 112.07579 84297.648438 113.023369 35027.726562 113.059502 31343.597656 113.079208 7081.23584 113.986351 8249.182617 114.036507 3441.836914 114.0914 142917.1875 115.075363 15287.80957 116.070541 7140.970215 118.066498 3846.523682 118.086235 102898.914062 119.04908 20021.144531 125.05896 3946.375977 126.054909 7238.851074 126.06588 8131.632812 126.09124 91530.757812 127.038795 13759.676758 127.075447 259718.875 127.085243 10893.080078 127.094658 13280.147461 127.123055 75614.101562 127.131622 6292.424316 128.016281 26269.894531 128.079117 14327.567383 128.106796 19627.472656 129.054718 5639.419922 130.086258 6204.371582 131.99646 8307.551758 132.011459 6352.296875 132.044662 13622.601562 132.101898 32724.726562 132.119583 3268.855713 137.059753 605942.3125 138.062805 42196.460938 141.018219 5924.974609 144.101791 3223.501221 146.059921 27914.283203 146.074112 19162.326172 150.007202 111757.554688 154.086288 111367.9375 154.122223 4090.410156 154.979767 7209.392578 155.070557 133306.703125 155.089722 17270.09375 155.118073 19860.15625 156.011658 67827.671875 156.138443 2963748.75 157.141861 114986.0 159.028671 4731.615723 168.017609 40270.425781 172.096527 33365.058594 172.132812 26972.478516 173.04483 51657.308594 173.082901 51413.429688 173.107315 94569.921875 173.128632 194442.296875 173.164917 981486.8125 174.022049 65484.789062 174.05452 17404.25 174.069733 19885.488281 174.090408 70950.914062 174.103409 22386.666016 174.132568 3944.585693 174.149551 6328.677734 174.168243 43975.605469 END IONS BEGIN IONS TITLE=CCMSLIB00016338606 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C5:0 (delta mass:84.0576) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=ZHMAZSZLIFVWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338606 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338606 SCANS=201 76.039978 2626.546387 79.054642 1770.098633 81.070534 13062.621094 82.065491 2106.638184 83.049698 1972.4021 83.068672 1117.737305 83.086052 11897.612305 84.01564 1691.081909 84.044838 2381.738037 84.081329 29047.621094 84.960007 2107.52124 85.029083 1683.055176 85.0653 82040.15625 85.084366 1346.652222 85.946068 1148.348267 86.060692 10059.730469 86.068542 5945.939453 86.096939 106540.507812 87.03923 2085.623779 87.044563 57604.238281 87.055786 5426.274902 87.100189 5551.499023 88.022095 1488.171997 88.03965 1838.850708 88.075821 1129.739014 89.107857 17010.271484 90.903641 2578.284912 90.948189 2223.905029 91.05468 6099.287598 93.07029 9058.716797 95.049515 4766.706055 95.06102 1327.283447 95.08596 17850.074219 97.064911 4291.717773 97.076637 1838.070312 98.060387 4606.222168 98.09687 6760.799316 99.003662 1909.908081 99.044655 8878.081055 99.080795 6057.92627 100.039612 1916.925415 100.07592 11045.459961 100.112305 1805.008301 100.132591 1049.084229 100.991905 1650.40918 101.023781 2746.540771 101.035225 1151.935669 101.059616 1888.275513 101.096367 15496.683594 102.055519 1497.313354 102.091621 13762.402344 103.123398 1992.900513 104.071136 1657.121826 105.069412 1407.74939 107.084869 1223.240601 109.065186 7791.577637 109.101173 7111.123535 109.688072 1167.975342 110.060547 1201.977173 110.096657 42280.695312 110.104103 1996.894043 111.044174 6180.808105 111.080444 6819.445312 111.100189 1981.455811 112.040184 1449.13855 112.076073 8531.858398 112.087212 13489.96582 112.112442 5480.03418 113.060074 2103.226562 113.071159 1164.055786 114.055679 2420.760254 114.091583 148834.21875 114.127876 28858.039062 115.075546 56990.128906 115.086769 5494.979004 115.095055 8735.660156 115.130814 1219.7229 116.070816 93539.742188 116.077911 3331.344971 116.966431 1540.062744 117.055565 1284.014404 117.102333 1650.090698 118.086327 1793.803833 118.796967 1156.250122 119.086487 1586.563965 119.533569 1447.005493 122.019417 18817.601562 123.570847 1035.69104 123.945366 1621.454468 124.076172 1311.624634 125.961327 1794.31189 127.075455 7370.114746 127.08596 1712.444946 127.12294 19365.486328 128.07048 2198.758789 128.107071 57072.195312 128.117035 1922.430054 128.143463 13417.780273 128.950592 4472.678223 129.054855 4245.837891 129.102142 12149.510742 129.110779 5415.768555 129.995117 1848.941772 130.064865 1490.958252 130.086685 6143.868164 130.097473 33004.417969 130.123169 1406.869751 130.966431 1379.165894 131.059708 1305.929077 131.070511 1404.225342 131.117874 38930.589844 131.930206 1364.176514 131.95134 2498.943604 132.003906 4418.920898 132.044296 2415.668457 132.102158 16699.306641 132.121689 2002.245483 137.060028 7676.870605 138.091324 42662.988281 138.101242 1434.616821 139.075165 6761.126465 139.095444 2217.125488 142.982605 1149.194336 144.966049 1919.298096 145.065018 1397.737061 145.075699 2674.722412 145.133514 24123.246094 146.041229 2011.757202 146.059891 4636.331543 146.095901 1201.001099 146.136673 1203.900513 146.961288 5186.66748 147.080521 1206.59082 147.112717 5409.140137 148.977478 8640.500977 149.011703 2552.713623 149.940628 8470.185547 149.961456 7315.05957 149.979355 1520.649292 150.014359 34736.929688 150.99118 1171.194702 151.017975 1532.921387 151.937561 5873.263184 155.070297 3967.197266 155.117737 35165.578125 156.011322 62810.894531 156.102554 71083.78125 156.138245 921019.0 157.013336 2262.566162 157.075577 1613.48938 157.10762 13572.900391 157.141937 100965.515625 158.059708 2431.348145 158.092178 32749.958984 158.117859 1889.282715 158.144821 2363.864258 167.971786 2482.759033 171.993195 2244.578857 172.169418 2366.460693 172.952881 2473.427246 173.078827 89042.554688 173.128433 357916.6875 173.164688 303524.0 174.006699 1853.271118 174.02182 47200.957031 174.054504 5692.401855 174.079437 2761.376953 174.092804 3044.016357 174.098679 1274.485596 174.112061 13884.19043 174.131653 33048.652344 174.148895 38456.761719 174.167984 36060.339844 175.04631 1798.128296 175.060333 2400.559326 175.086945 8686.066406 175.118973 150326.484375 191.022736 1761.184937 192.9487 1521.841064 END IONS BEGIN IONS TITLE=CCMSLIB00016338607 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C5:0 (delta mass:84.0576) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=ZHMAZSZLIFVWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338607 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338607 SCANS=202 55.05484 248153.109375 57.070404 17679430.0 58.073704 172531.90625 66.855682 154859.765625 69.070366 550955.9375 69.921005 105324.078125 71.049492 1596356.875 71.496605 140794.703125 72.081108 67595272.0 73.084465 1010797.75 85.064934 17205560.0 86.068428 187312.46875 86.096558 29298928.0 87.100021 277707.28125 89.107414 4035708.25 96.13652 112102.210938 100.075737 1961540.625 102.091331 2559905.25 103.122978 1222374.875 114.091408 7903460.0 117.092201 104150.398438 122.033714 119156.421875 132.102188 214187.390625 141.507477 174331.140625 156.138474 170373312.0 157.141922 5411505.0 173.164978 58774352.0 174.168564 1247344.5 END IONS BEGIN IONS TITLE=CCMSLIB00016338608 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C4:0 (delta mass:70.0419) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-6-9(12)11-8-5-3-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=OUDMGPCUNMAAHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338608 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338608 SCANS=203 51.347179 966.891907 51.34935 1304.097168 55.018257 10093.548828 55.054653 19400.613281 55.480274 1009.364685 55.934772 33521.753906 56.04985 7924.070801 56.965092 11294.261719 57.033863 34056.140625 58.065552 15634.329102 59.049477 10048.100586 59.060791 1255.375977 59.073273 8841.320312 60.044731 64954.359375 60.055984 29285.933594 60.078304 2325.530029 60.081135 50604.683594 61.028679 2828.713623 67.054489 23943.064453 68.049706 10718.609375 68.99707 1514.758545 69.03373 36860.105469 69.070084 60253.261719 70.028648 1322.708374 70.065292 67397.90625 70.073364 1673.266846 70.958008 2795.227295 71.049286 154728.015625 71.060272 2389.650391 71.929619 10363.086914 72.044464 6055.924316 72.052666 6672.600098 72.080917 71408.289062 72.937256 30181.882812 73.02861 9313.264648 73.064842 6490.602051 73.083878 1415.246948 73.944962 2898.55249 74.023827 3138.481201 74.060059 8815.833008 75.043991 1645.502686 79.054268 9354.05957 79.993645 1541.828735 81.033249 10489.556641 81.06987 28293.630859 82.065125 18279.9375 83.049103 39586.757812 83.053734 2611.239502 83.059967 1726.762207 83.085388 3033.924316 84.044388 48602.554688 84.080742 60710.625 85.028389 36177.8125 85.03949 6926.01123 85.047539 2677.335693 85.064781 21849.365234 85.084427 1402.320557 86.005722 6593.597656 86.023811 1682.442383 86.060066 29918.626953 86.096344 2125696.5 86.972847 1453.215454 87.043961 61031.128906 87.055305 3089.884766 87.093575 10657.597656 87.099571 134540.703125 88.039085 8515.743164 88.075554 47253.660156 88.9683 21695.646484 89.079071 1929.650635 89.939804 6631.608398 90.947502 35134.519531 91.05394 3304.544189 91.95533 1442.832031 92.92807 1289.036255 93.069778 12745.191406 94.073738 1504.015991 95.048912 24813.154297 95.085243 7271.669922 96.04409 6216.783203 96.052788 1299.546875 96.080452 5341.37793 97.028305 55732.207031 97.06469 25169.230469 98.060112 10160.333984 98.067398 1258.518799 98.096138 2288.752686 98.974602 1509.876343 99.043877 21029.5 99.080368 11482.796875 100.021263 9384.644531 100.039162 1534.825684 100.075531 207967.421875 100.111717 2996.891113 101.02301 6007.675781 101.059631 25114.318359 101.079002 12501.917969 102.054832 27689.236328 102.061363 2167.13623 102.091202 1566.725708 103.052254 1338.467529 103.05825 9870.854492 103.122826 175420.84375 104.011803 2381.54834 104.070549 2944.305908 104.126122 10950.777344 104.559929 9976.694336 104.565811 1579.191772 105.934547 36973.488281 106.978813 5299.730469 107.049301 1480.238159 107.950211 7458.211426 108.95826 12869.728516 109.028152 7342.185547 109.064743 25257.326172 109.101471 1515.216553 109.520287 1338.136475 110.059944 21740.283203 110.067688 1774.015991 110.096321 18620.613281 111.043945 46871.867188 111.055374 2349.657471 111.080315 37135.183594 112.039536 2867.521484 112.075615 28009.902344 112.084129 2045.858032 112.086021 1868.198853 112.112076 5101.459961 113.023186 7620.709961 113.034325 8274.570312 113.059608 24518.373047 113.107582 10561.259766 113.963577 20546.541016 114.054947 31763.728516 114.062698 2199.581543 114.091393 33386.660156 115.038918 31660.115234 115.075294 21632.929688 115.086441 13855.958008 116.070534 53910.125 116.965965 6583.345703 118.027855 2602.301514 118.086197 28661.957031 118.557419 1492.594849 119.018066 1697.162964 119.959373 1554.551636 120.530785 1340.802002 120.554886 2796.835938 121.028465 2340.42627 121.065102 1981.139404 122.019226 5926.89502 123.945381 50476.476562 124.038834 1631.376099 124.075203 1433.362915 125.059807 7569.248535 125.952454 1218.255005 125.960732 11407.458008 126.054794 5930.974609 126.091316 5705.427734 127.038887 16952.072266 127.049858 6154.248535 127.069344 71664.429688 127.0867 3455.630127 127.572205 17878.195312 128.016403 27476.410156 128.033661 2065.224854 128.070541 164863.421875 128.106949 38612.65625 128.950714 99558.054688 128.986588 1479.009766 129.019394 7306.974609 129.054565 26453.785156 129.064896 3412.753418 129.073929 7745.246582 129.090775 6711.377441 129.102066 18528.863281 129.535904 2949.106689 129.952408 2220.146729 130.049911 15812.313477 130.065247 2054.195557 130.086151 15433.628906 130.097488 10744.885742 130.982025 2636.825195 131.044937 8071.94043 131.053711 4658.722656 131.117783 6666.050293 131.127762 1310.039795 131.95195 1648.315186 131.97435 9844.555664 132.044617 2192.339844 132.065445 8316.027344 132.101944 10491.844727 132.958252 2832.9021 133.015305 1351.36377 133.034378 1753.239136 136.075592 1666.456177 137.023132 2066.639648 137.059814 21903.228516 138.026718 1891.6875 138.054642 7468.60791 138.06398 1697.256226 138.090973 7792.189941 139.002106 2756.425537 139.039139 20594.007812 139.075363 23438.117188 140.070496 13877.008789 140.106567 3221.631836 141.065964 1464.682617 144.997543 5814.437988 145.034576 2226.830566 146.026688 6886.022461 146.059616 9496.804688 146.961288 85006.632812 147.032501 6260.617676 147.063736 2302.98877 147.963287 2053.957275 148.976837 7288.976562 149.940536 2384.876221 149.960861 29980.457031 150.014191 8961.580078 150.969971 1885.578735 151.582138 1260.118286 151.597427 1521.336182 153.087158 1511.922241 154.085938 2228.089844 155.033676 7355.270996 155.070206 37577.085938 155.974289 2153.479248 156.040131 17765.628906 156.065186 112176.65625 156.102859 37242.664062 156.138138 908912.75 157.049484 15908.643555 157.069641 2885.737305 157.085464 5812.859863 157.097214 5085.924316 157.107513 2222.233154 157.141724 102010.929688 158.059128 2675.590088 158.080429 4644.02832 158.092316 12284.420898 158.116714 1721.616333 167.971481 15375.544922 169.976562 2303.237305 172.096039 3036.344727 172.132294 1660.046631 172.168381 1801.119751 172.951981 1470.180176 172.992004 2704.197998 173.013657 9847.392578 173.038315 16103.286133 173.055771 5356.115234 173.078949 55887.382812 173.164764 1062005.375 174.022095 21376.800781 174.039688 2436.724609 174.054825 46337.390625 174.076035 55848.375 174.090271 5244.438965 174.112091 42478.1875 174.124374 19462.787109 174.148621 248273.171875 174.167847 129802.5625 175.058456 6742.214355 175.072983 5878.587891 175.086639 2743.396973 175.105927 2069.802979 175.119186 43235.136719 175.151581 7322.780273 175.171143 1466.46228 189.007172 2425.284424 191.022247 10147.863281 191.038666 2465.204102 193.002243 2606.682373 END IONS BEGIN IONS TITLE=CCMSLIB00016338609 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C4:0 (delta mass:70.042) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-6-9(12)11-8-5-3-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=OUDMGPCUNMAAHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338609 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338609 SCANS=204 55.018391 66912.359375 55.054768 35221.257812 56.049973 14045.404297 56.96534 18970.685547 57.034042 35301.527344 63.287601 2969.179932 67.054611 33535.792969 69.070259 705055.5 70.065506 77673.609375 70.073608 72471.117188 71.049492 331174.1875 71.085884 4879.554688 72.052948 4988.475098 72.081116 620421.75 73.084404 14701.533203 74.023888 4124.060059 75.026581 45318.234375 76.039589 553160.125 77.042816 17300.103516 79.054527 27534.779297 79.994423 4806.988281 80.057861 7193.601562 81.070076 222316.8125 82.065369 3206.602539 82.073418 12881.825195 83.049393 18180.667969 83.085587 4975.275879 84.044426 5189.30127 84.052834 5338.226074 84.081001 21416.648438 85.028496 24525.982422 85.064957 99189.585938 86.005966 44886.878906 86.060356 44808.160156 86.096565 3640253.5 87.099792 79237.65625 88.075813 77946.914062 90.055443 4194.167969 91.054085 29194.929688 93.069923 35522.71875 94.042923 3696.507324 95.049263 8146.035156 95.085716 14127.984375 96.066681 3189.325684 97.064896 118288.65625 98.060143 3259.906006 98.068214 16375.046875 99.044128 57885.144531 99.08049 3734.864746 100.075729 1052453.75 100.111946 4793.179688 101.059921 20640.304688 103.123009 301619.125 104.05294 8391.174805 104.126381 4082.506836 108.05262 17107.654297 109.064857 331588.78125 109.101128 7608.065918 110.06041 4978.09668 110.068169 18295.552734 111.044052 82986.851562 111.080345 5003.874023 112.04715 3632.698486 112.075691 102962.226562 113.059898 18899.517578 113.079285 15893.686523 113.986481 3968.905518 114.055183 33806.117188 114.09169 4397.66748 116.070557 14176.03125 118.086128 28001.921875 119.049561 7890.038574 123.153 3457.897461 126.055138 5985.302734 126.091438 86764.226562 127.075462 210358.140625 127.085098 6977.888184 127.094635 8351.634766 128.016541 55648.136719 128.078979 6445.339355 128.107117 8035.705566 129.054688 21564.091797 129.258865 3395.085693 130.08667 20375.083984 131.996674 7162.224121 132.011276 31893.048828 132.044983 23695.859375 136.046799 4742.103516 137.059875 317220.09375 137.096039 5969.321289 138.062973 18631.595703 145.075928 8096.632812 145.100784 6390.804199 146.06012 97562.15625 150.007202 53600.21875 154.086304 111650.507812 155.07048 77816.601562 155.090179 27195.773438 155.105331 3136.720459 156.011459 100895.070312 156.138489 1948242.875 157.141922 84867.953125 168.018372 19218.435547 172.096985 141268.421875 172.133453 21728.933594 173.082336 39278.113281 173.099976 27126.527344 173.165009 2391065.25 174.022049 92368.539062 174.054932 65091.992188 174.090286 5907.77832 174.112335 4593.880371 174.125504 3960.244141 174.168503 96389.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016338610 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C4:0 (delta mass:70.042) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-6-9(12)11-8-5-3-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=OUDMGPCUNMAAHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338610 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338610 SCANS=205 55.01833 7202.28418 55.054832 18222.902344 56.05011 11686.061523 56.96537 138037.484375 57.034065 27195.025391 57.045418 2622.189941 57.070423 16426.314453 58.065819 2616.270508 60.044868 3178.13623 60.95829 1919.432983 61.040276 2392.906982 63.144875 1817.96521 65.71328 1848.643311 67.054665 16596.820312 69.033936 3486.447021 69.070312 87929.75 70.065666 25675.572266 70.073685 2441.84668 71.049561 190654.046875 71.060822 4790.748047 72.044716 9446.324219 72.052971 2349.093018 72.081215 97853.804688 72.960068 11825.129883 74.024055 2622.370605 74.97567 7797.458984 75.026703 3846.536865 76.039604 15585.420898 76.614098 2271.072754 79.054581 4851.311523 79.989021 2003.066284 81.034065 2502.454834 81.070129 48348.777344 82.065392 11944.444336 82.073387 2321.396973 83.049438 8719.527344 83.085747 11332.643555 84.04464 13201.571289 84.080978 34403.140625 84.088951 3145.891846 84.960228 2267.521484 85.028633 105444.632812 85.03376 3720.211914 85.065125 31173.931641 86.006104 33037.511719 86.06031 77417.289062 86.096642 2255319.75 87.044044 15296.740234 87.099899 47539.550781 88.075928 53559.808594 90.055084 9743.612305 90.903549 3097.371582 91.054413 13204.595703 93.069885 13635.818359 95.012833 19496.351562 95.04924 8338.913086 95.060249 2452.775635 95.085602 13519.981445 96.016159 4572.513184 96.044479 4029.918945 97.017899 2580.699951 97.028717 3988.499023 97.064995 13544.258789 97.991333 4655.268555 98.060287 13022.454102 98.067909 2133.120361 98.975456 2746.556396 99.044113 25950.234375 99.055443 4316.692383 99.080612 3663.847656 99.09169 4048.824219 100.021255 2615.099365 100.075829 1106884.625 100.112228 21772.339844 101.059677 25786.300781 101.079216 10488.071289 103.123077 179484.78125 104.070953 10457.441406 104.126358 4335.741699 108.080963 4592.784668 109.004974 11790.647461 109.06498 78217.992188 109.101471 28124.728516 109.10791 2992.337402 110.060577 3407.336182 110.068161 8187.301758 111.044067 21519.958984 111.080795 11524.50293 112.075729 11665.692383 112.480865 2880.666992 113.023933 2447.787109 113.059753 26575.763672 113.096596 2323.630615 113.523376 3950.405518 113.986504 18350.136719 114.055359 11349.638672 114.091537 47551.410156 116.070961 23604.181641 117.102417 4094.650146 118.009956 9770.962891 118.064812 2658.768066 118.086403 37959.25 119.030403 2142.885986 120.512779 4672.773438 121.046921 3460.085938 125.023468 9676.623047 125.036087 4470.82959 125.071327 2389.253418 125.096291 2142.344727 126.044289 2348.053223 126.054665 2370.463867 126.065125 2469.002197 126.091522 57765.195312 127.039322 18606.847656 127.049896 8428.34668 127.075607 39686.453125 127.086655 14571.240234 127.095169 9472.680664 127.123154 5156.507324 128.016708 35919.160156 128.036209 25723.529297 128.070709 24288.507812 128.106995 23355.716797 128.143448 15077.211914 129.055038 2539.676758 129.517548 3828.827637 130.020493 2538.56665 130.052292 58185.484375 130.086792 12453.787109 130.554108 2647.529297 131.117966 25980.890625 131.930038 4829.901367 131.996735 32183.291016 132.011322 16841.496094 132.044373 27049.742188 136.076569 3645.028809 137.029282 4834.757324 137.04213 4669.975098 137.059891 100378.640625 137.095596 3642.598389 137.530945 11311.469727 137.983765 2620.893799 138.063599 12643.213867 138.091263 2650.740723 138.541351 3531.502197 139.025375 4750.857422 139.057663 27727.611328 139.075821 4300.130371 141.518097 2889.731934 142.019211 2338.058105 142.033676 3159.088623 145.065292 2942.350098 145.076065 4190.358887 145.101669 3698.741455 145.133408 2860.836426 146.034637 3340.057617 146.047867 2961.720459 146.060196 50646.175781 148.031448 2954.38623 149.940598 23377.396484 150.007599 292839.46875 151.011063 4820.517578 151.039398 23917.609375 154.086411 75622.640625 155.001938 4371.647949 155.034073 10828.657227 155.070465 28158.623047 155.090607 19923.582031 155.106262 2914.484863 155.118149 9830.435547 156.011673 66860.742188 156.1035 41423.847656 156.138641 1005207.0 157.142197 48774.882812 160.044449 3083.563477 168.018158 118630.4375 172.042786 2853.994873 172.096512 25690.242188 172.133148 3142.91748 173.01181 10768.439453 173.025101 5458.931641 173.04451 10135.28418 173.107513 10121.362305 173.130798 24707.736328 173.165176 1090355.625 174.022278 53636.625 174.044189 4595.919434 174.055923 38886.824219 174.077103 2511.044189 174.091461 53394.84375 174.112167 13107.913086 174.124817 38908.71875 174.147278 3686.898438 174.153473 2959.650635 174.168671 51333.242188 192.054428 4161.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016338611 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C5:0 (delta mass:84.0577) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=ZHMAZSZLIFVWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338611 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338611 SCANS=206 53.039108 1665.066284 55.018406 17628.841797 55.054787 26944.503906 56.050079 2686.135742 56.962479 3700.595947 56.965309 96684.851562 57.034 17885.306641 57.070389 139630.1875 58.073715 1780.36731 58.995468 2220.620605 60.045006 2295.043457 65.038986 3507.317627 67.054573 43739.53125 68.523552 2120.262207 69.034042 5065.708008 69.070236 19447.634766 70.065468 26684.576172 71.049522 30542.654297 71.085991 8577.485352 72.04467 9711.990234 72.081123 774019.375 72.96006 10201.615234 73.084526 14278.93457 74.060333 2206.817871 75.026558 18558.046875 76.039711 12625.491211 79.054428 20972.0 81.033722 10951.760742 81.070114 238055.0 82.073425 13493.414062 83.012901 2854.555176 83.049477 24424.005859 83.086098 3711.233643 84.04438 4727.997559 84.080849 8539.080078 84.08889 2063.854004 85.028587 586336.8125 85.064957 269078.8125 86.000961 3770.400391 86.006088 98983.640625 86.011307 4562.42334 86.032028 15930.111328 86.036331 1929.038452 86.060287 66118.117188 86.068298 3155.069336 86.096558 47525.34375 89.107529 25050.279297 90.037369 2888.928711 90.055023 52103.71875 91.054352 27951.716797 93.069984 31652.759766 95.049347 24084.638672 95.085564 32031.642578 96.044266 2072.775391 97.028542 3580.291748 97.064964 13613.133789 97.991272 3714.759277 98.05999 3860.738281 98.096252 3108.258545 98.97541 2626.791504 99.007896 8115.764648 99.026314 12658.288086 99.04406 11116.46582 99.080719 14670.654297 100.021713 2781.882568 100.039261 11086.18457 100.07576 210519.3125 101.023506 3773.06958 101.059967 7830.712891 102.091576 40493.273438 103.022766 9896.986328 104.070465 13362.223633 105.000671 2985.673584 107.049057 8788.037109 108.089424 2616.217773 109.064903 327640.34375 109.101364 22007.568359 110.060951 2111.477783 110.067863 17726.355469 111.044151 104427.140625 111.080551 5033.181152 112.02816 38020.089844 112.04705 2346.682861 112.075806 9138.930664 113.059769 61100.636719 113.096107 10634.629883 113.986328 12510.779297 114.054962 3046.885742 114.091438 125067.78125 115.520226 8036.81543 116.070648 24508.248047 118.065086 3026.291748 118.086357 2728.597656 119.049095 18765.492188 119.085052 2199.500977 121.033371 10065.699219 121.041077 3237.771484 122.019455 8625.880859 124.525658 3595.090332 126.055061 9339.49707 126.091499 44357.75 126.100166 3547.194824 127.021347 30680.666016 127.075432 240968.4375 127.094795 12272.24707 128.016541 109335.625 128.050674 2797.838867 128.070724 4275.723145 128.079361 4793.789062 128.106918 19684.267578 129.02037 3450.435791 129.036835 3665.398682 129.054947 3863.56958 129.517761 32255.964844 130.019165 4271.075684 131.085831 8438.734375 131.996521 22972.357422 132.011459 56135.789062 132.02153 2665.460205 132.044312 38664.582031 132.101562 18442.273438 134.060074 2873.983643 136.075653 2562.528809 137.059814 352513.3125 137.095795 10976.55957 138.025345 4234.083008 138.054474 2823.568115 138.06369 16611.21875 138.523285 53701.015625 139.024933 3455.442139 141.025894 21067.693359 143.038071 5048.493164 144.081009 15218.849609 145.076126 10250.629883 145.101135 9750.375 145.133636 3032.536377 146.060196 186841.515625 146.096527 9804.130859 147.528595 4937.431641 148.472122 2553.826416 149.533585 5147.75293 150.007217 170435.328125 150.031525 9883.000977 151.011169 4131.054199 151.039124 32991.699219 151.049896 4221.613281 154.086334 162383.15625 155.015976 9982.286133 155.070511 87900.835938 155.089645 36553.386719 155.106796 4341.842773 156.104065 28431.039062 156.138519 1647358.375 157.142029 71965.414062 161.048935 25671.917969 161.543564 2553.72168 162.543732 2057.627197 163.058441 3110.253906 166.050034 4672.060059 168.018021 66709.921875 172.096405 28785.914062 173.025726 24231.1875 173.082275 46520.941406 173.1082 53588.042969 173.165024 406042.625 174.022354 70102.242188 174.056854 104250.953125 174.091522 1888707.875 174.168396 13889.09668 177.983459 2204.823486 179.059219 3102.781006 END IONS BEGIN IONS TITLE=CCMSLIB00016338612 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C5:0 (delta mass:84.0578) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=ZHMAZSZLIFVWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338612 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338612 SCANS=207 70.02887 862.358765 70.065514 5428.04834 71.0495 1572.160889 72.044792 4891.575684 72.081154 291627.53125 74.060516 887.046753 74.975479 1231.347412 79.054482 824.689087 81.033859 8344.722656 81.070213 3164.412354 82.065506 9159.115234 83.049583 1815.592896 83.060623 5013.00293 84.044624 11869.829102 84.081093 2040.519165 85.02858 5512.930176 85.065002 94323.859375 86.06012 3389.959473 86.096443 5996.522949 87.044426 1310.684692 87.055901 822.355286 87.199585 970.084534 89.107353 12406.907227 90.947701 5419.870117 91.054131 1095.539185 92.985077 958.281921 96.044357 1069.407471 97.02845 1899.593872 98.060234 1978.908325 98.984276 20111.394531 99.043983 7149.058105 102.054932 912.774902 102.09153 15637.507812 108.958641 1249.902832 109.028511 1458.868896 109.076477 1010.213074 110.060135 9224.516602 110.096794 1665.948853 111.044441 1290.711548 112.075935 4077.891846 114.055099 5208.083496 114.091499 39828.152344 115.039322 1268.388306 115.053391 1369.153809 116.070129 1052.334961 116.986328 1225.956421 117.070129 1212.645508 118.064934 1137.564575 125.961975 1179.714233 127.039047 4030.025879 127.086739 97724.757812 127.094093 3905.008057 128.062256 1633.507324 128.070755 23976.972656 128.10701 7050.99707 131.950287 1099.084717 132.101746 7255.646973 134.996277 1265.383057 138.055298 3553.282715 143.073273 3928.44043 144.080444 3985.361328 145.06514 1752.891602 145.101501 1863.611084 146.060226 3988.396729 146.996643 6597.839844 149.01239 1088.2229 150.511444 1962.2323 155.070328 3254.899902 155.090759 1923.974976 155.126251 1183.26062 156.065811 26623.839844 156.138626 487275.1875 161.011993 1209.239136 162.99176 1136.849731 165.007095 2104.933105 170.060425 4065.021973 172.952515 4024.439697 172.976303 1257.970093 173.043442 7078.755371 173.059357 1903.44751 173.078781 3779.45459 173.092148 60974.5625 173.133698 6010.969238 173.165115 107765.101562 174.055374 1358.581665 174.076462 3898.220947 174.091553 3295.88916 174.113205 6358.357422 175.360275 887.397461 190.964233 1634.524292 190.987122 1893.790161 END IONS BEGIN IONS TITLE=CCMSLIB00016338613 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C4:0 (delta mass:70.0421) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-6-9(12)11-8-5-3-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=OUDMGPCUNMAAHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338613 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338613 SCANS=208 51.433456 866.365723 55.018379 4018.44873 55.05471 4143.941895 55.93491 9131.180664 56.050034 5870.018555 56.965298 6554.195801 57.034054 5394.965332 57.070412 1457.775513 57.619598 858.160461 58.06554 9166.514648 59.073429 1520.691406 60.044888 9385.236328 60.056053 2395.026123 60.081345 4625.135742 67.05455 4525.554688 68.04982 2520.089844 69.033875 8164.912109 69.070206 16615.089844 70.028984 1240.470459 70.065437 22792.939453 71.049454 40070.730469 71.068962 1070.481079 71.929619 5574.422363 72.044693 15680.571289 72.052864 1460.282471 72.081055 23434.830078 72.937386 6313.020996 73.945335 1120.598755 74.02401 1161.013916 74.060287 2374.157471 80.049782 1017.386353 81.033554 1639.087646 81.070152 7017.148438 82.0653 6289.22168 83.049248 4436.466797 84.044563 12220.844727 84.080872 35403.761719 84.959991 2404.706055 85.028519 6007.322266 85.039917 1182.871094 85.064842 4177.820312 85.084381 1305.501953 86.023865 2313.45166 86.060135 7983.081055 86.096519 409709.625 87.044136 1823.259155 87.055573 1157.758057 87.0998 27733.964844 88.075821 9235.911133 88.968468 5461.127441 89.071075 1207.30127 89.939941 5742.245117 90.947517 9127.080078 91.955696 1012.931824 92.078346 2531.185059 92.925514 1152.862915 95.04908 4268.137695 95.085449 2278.919922 96.04438 2437.756348 96.055618 5651.417969 97.028587 10675.654297 97.064529 1261.792236 98.060028 5889.299316 98.096458 1194.598022 99.043854 9399.579102 100.039345 1554.86084 100.075638 47306.71875 100.111992 19139.722656 101.0597 1840.829956 102.055122 3398.918213 103.122902 27308.712891 103.942986 920.684326 105.934669 14381.708984 107.950386 4591.070801 108.044571 1791.302734 108.080734 2242.471436 109.06501 4924.733398 110.060097 8738.400391 110.071404 1803.144165 110.096512 1678.192017 111.043945 5648.425293 111.080666 2206.088867 112.050499 5528.961426 112.07563 7066.487793 112.111801 1014.449402 113.023338 1226.494995 113.059456 1751.725342 113.070999 1669.190063 113.522736 1106.896362 113.963943 5498.854004 114.018494 13696.091797 114.055046 8701.480469 114.091209 15871.025391 115.038681 6836.325684 115.07534 1958.425049 115.086403 1328.244995 116.07048 8172.638184 116.966072 1642.911255 118.049667 7020.577148 118.086121 3994.136719 121.022247 1511.540405 122.019173 13261.939453 123.945503 16440.640625 124.075592 1284.822876 125.960838 7294.585449 126.054832 10145.371094 126.064087 1870.859741 126.090889 8616.021484 126.127365 1849.39624 127.038818 4987.053223 127.075027 1807.613403 127.52063 2462.843506 128.016434 2033.663452 128.070511 25916.511719 128.106918 228050.09375 128.14328 7743.799805 128.950729 39496.109375 129.054703 1905.045044 129.10231 7420.806641 130.027817 1932.877075 130.061279 1430.603149 130.086288 6036.880371 130.96669 9600.349609 130.982132 1446.375732 131.117798 9713.950195 131.974106 3910.553223 132.003372 4499.243652 132.025742 1644.082642 132.10173 2027.395508 133.117432 7353.221191 134.125107 2149.040527 136.075745 4389.766602 136.525177 6865.791504 137.059723 4164.969238 138.054993 1663.989746 139.032379 2212.965576 140.510269 1085.744629 144.102493 1076.084473 144.997116 4175.605469 146.059998 5485.428711 146.117676 2324.634277 146.961166 25108.056641 148.111649 1879.098877 148.977005 15028.494141 149.515472 1874.356689 149.961502 5763.469238 150.014175 26236.333984 151.596649 1100.406494 154.049881 8014.467285 154.086258 14645.337891 155.034332 3496.811035 155.069885 4799.105469 155.081741 4963.182129 155.118179 5250.105957 156.047089 1552.286133 156.065643 6916.692383 156.102127 5305.733887 156.138351 180181.34375 157.141922 16982.003906 167.972366 2163.447998 172.060043 4657.751953 172.096558 9764.364258 172.109024 1830.452881 172.132889 6680.625977 172.153961 2198.072998 172.992767 1565.343994 173.012436 1474.942871 173.042496 1315.767944 173.059555 1564.91394 173.080109 3992.981445 173.129013 6018.146484 173.164856 216721.515625 174.021423 1798.102051 174.054901 3718.163818 174.077133 15922.643555 174.100357 1676.127686 174.113693 12390.012695 174.124405 2840.764404 174.135483 2975.577637 174.148895 31416.03125 174.167999 25034.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016338614 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C5:0 (delta mass:84.0578) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCCCN INCHI=InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) INCHIAUX=ZHMAZSZLIFVWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338614 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338614 SCANS=209 52.00441 985.050598 55.018322 2384.868164 55.054699 13880.720703 55.934814 1066.488281 56.049915 1564.780029 57.033966 8600.237305 57.068859 2482.776611 57.070335 90664.3125 57.071777 2624.397217 58.073696 3898.82959 59.049568 5280.461426 60.04475 1064.012939 60.056122 1449.011108 62.628082 1071.344482 63.263805 929.466248 67.054565 20888.560547 68.049706 2131.122803 68.058044 1443.855347 69.033791 5984.555664 69.070129 9187.598633 69.410194 1025.396484 70.065468 6857.029785 71.049416 13314.613281 71.741814 1902.92981 72.044655 3954.504883 72.076874 4088.869873 72.077873 2269.36377 72.081039 527995.125 72.08519 3467.569092 72.937332 1229.07019 73.048058 1275.817627 73.084381 22718.84375 74.023888 174831.09375 74.060242 1055.845215 74.096619 1506.774292 74.220009 1174.89624 75.027168 2260.656982 76.039505 2903.384521 77.563713 1288.345093 79.054352 5123.68457 81.033501 8035.338379 81.07 18720.833984 82.073257 1528.040527 82.188507 941.14978 83.049187 10952.435547 83.085632 18240.175781 84.044426 1748.367188 84.080902 7530.255371 84.603447 1079.30603 85.028481 4816.925293 85.06485 132229.765625 86.060104 4688.591309 86.068176 5169.308594 86.096497 47503.804688 87.044083 39636.304688 87.063065 1141.232056 87.099876 2181.479248 89.107368 18066.412109 90.110512 1364.540894 90.947655 1832.706299 91.054184 2851.71875 91.93959 1117.56604 93.06987 17215.664062 93.072571 1930.77002 95.049202 9064.290039 95.085533 17103.808594 97.028458 30552.339844 97.064812 31695.591797 97.067947 1778.591187 98.068039 2688.783203 98.096519 3671.992188 98.984146 11080.34668 99.044067 22026.052734 99.080437 38227.503906 100.075722 7377.634766 100.083679 1685.657837 100.112076 5128.349121 101.059715 6280.486816 101.09613 59015.492188 101.115524 1293.132202 102.091377 21663.328125 102.099434 3588.658936 103.123077 3561.124268 103.470154 1172.615723 107.07299 1377.65271 107.085533 3037.403564 107.630135 1106.030762 109.028603 1785.424316 109.064941 21663.859375 109.10141 8502.954102 110.060234 1367.532837 110.06826 2251.89917 111.044159 6646.621582 111.080482 12786.575195 112.0839 2002.067017 113.023392 4217.796387 113.059761 6555.628906 113.096153 1359.848877 114.055153 3296.491943 114.091476 63510.183594 115.039223 3448.662109 115.075531 4496.663574 115.094841 5466.395508 116.070663 6594.96582 119.085777 2645.132568 121.065338 1340.612549 122.019501 1108.769043 125.059792 1222.056763 125.096176 1164.036987 127.039238 14371.620117 127.075562 29205.447266 127.086777 2297.495117 127.123138 2871.930664 128.070847 4496.930176 128.07869 1964.745117 128.102356 2152.958008 128.107178 58986.269531 128.143661 4066.898193 128.951126 2175.145264 129.054764 7161.003906 129.09137 1981.13501 129.102402 1213.713989 129.110413 3607.32959 130.065231 1590.355591 130.086685 1173.598511 131.073257 1957.611816 131.118073 4382.235352 131.950928 1899.187866 132.080856 1267.980225 132.102249 9831.418945 132.958511 1403.954346 133.581009 1355.040771 137.059937 5968.505371 137.096283 8942.300781 139.039169 1526.612427 139.075729 9804.552734 140.827362 1510.777588 142.122955 3685.772217 144.080994 7731.194336 146.06015 1817.194214 146.096588 4134.074219 149.940948 1803.235718 149.961395 2026.890137 150.014343 2238.092529 151.597046 1738.058838 155.034058 1984.691406 155.070404 15445.194336 155.106781 33833.042969 156.073624 1430.687134 156.102539 5878.539551 156.109818 3117.413086 156.125076 8602.855469 156.127777 6922.445312 156.13829 1169623.0 156.149017 4948.615234 156.151718 8176.69873 156.155273 2852.46167 156.192307 1526.392578 157.04953 48622.753906 157.054779 1046.03418 157.086121 6514.755371 157.135574 5019.500488 157.141556 119493.007812 158.053268 1606.424438 158.144791 1749.963013 171.619583 1208.531372 173.081451 3828.113037 173.092361 1696.873169 173.107376 10784.041016 173.128647 6421.001953 173.165054 295355.8125 174.031647 1399.228394 174.056412 1355.896484 174.067184 1972.839966 174.075989 8387.015625 174.079254 6223.966797 174.091522 857642.3125 174.107651 3706.255371 174.112335 12821.396484 174.149017 5809.496582 174.161346 2528.739014 174.16835 30264.285156 175.087418 5836.632324 175.094788 68938.914062 175.123367 7180.597168 END IONS BEGIN IONS TITLE=CCMSLIB00016338615 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C5:0 (delta mass:84.0573) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-3-4-5-7(10)9-6(2)8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1 INCHIAUX=FIFPKVRJVMFTNT-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338615 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338615 SCANS=210 52.962906 3828.397461 54.531986 3580.575439 55.018353 20326.888672 55.054661 5715.15625 55.549805 4083.192383 56.965202 56808.804688 57.033863 6469.321289 57.070293 2298443.75 58.073635 63486.519531 59.792049 5844.337402 60.045017 8023.851074 60.055977 4057.799072 69.033798 6039.542969 69.070198 24847.476562 70.0653 22008.142578 71.049431 20104.886719 71.603783 3662.991699 72.044579 681578.1875 72.080994 29204.085938 73.028648 16638.212891 73.04789 8869.933594 74.060188 5288.679199 74.096527 5639.506348 76.391426 3843.904297 78.074234 3716.258545 79.912956 3369.186768 81.070045 7674.918457 83.049339 6667.425293 84.044586 3761.219971 84.080772 20365.724609 84.959747 43164.746094 85.064804 2293712.75 86.06002 79888.578125 86.067947 74061.070312 86.096413 108440.171875 87.04406 25270.923828 87.099709 4853.853516 90.054871 6081093.5 91.052589 9301.274414 91.058144 103926.039062 95.085228 6488.918945 97.028397 5243.706055 97.064301 9091.438477 97.991516 5903.539062 100.075508 140876.21875 100.08226 5582.361328 100.990967 20757.681641 101.059326 5147.452148 102.091232 48800.273438 102.970146 8135.526367 104.070435 18614.164062 109.064499 4116.811523 110.060707 3959.21875 111.044456 4027.258057 111.080185 8388.580078 114.055359 3841.019043 114.091232 496757.875 115.038887 6432.008301 115.094902 18802.3125 116.070618 7652.437988 118.06498 156305.96875 118.086021 6041.835449 119.018135 3665.030762 126.090996 7453.4375 127.074959 6092.938477 127.095207 3919.069824 127.520454 4987.716309 128.048279 4059.836182 128.070114 8107.878906 128.10704 44530.769531 128.143173 14745.62793 129.02092 5384.766113 129.055161 3947.619385 129.101852 8343.260742 130.065048 69804.273438 131.118057 7410.817383 132.044189 6233.927246 132.101929 35566.019531 132.512466 8744.693359 132.90274 7570.943848 136.525711 5547.027344 137.026428 5479.104492 138.091217 18823.240234 138.522705 4746.000488 139.075546 5967.272949 141.438629 3868.121094 141.517593 74091.710938 141.706589 4475.31543 142.019196 17477.005859 144.52298 15394.025391 146.012756 6843.302734 146.059921 137515.640625 150.523239 85700.054688 151.02504 17935.517578 152.666809 3861.038086 153.025665 6307.787109 155.000824 3712.969971 156.101883 1453945.0 157.076019 217038.8125 157.088333 8761.428711 157.105316 70322.90625 158.060043 85540.859375 159.528931 3888.393799 162.768448 5327.401855 164.022232 6546.656738 165.007385 17157.736328 173.078461 51770.113281 173.107193 5582.027344 173.128235 4762.746094 174.04071 7616.044922 174.055023 71402.125 174.091965 28396.242188 174.112747 158708.890625 174.127151 6558.361328 174.149078 13785.768555 175.058868 6698.612305 175.086319 59447.972656 175.122498 19600.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016338616 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C5:0 (delta mass:84.0574) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-3-4-5-7(10)9-6(2)8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1 INCHIAUX=FIFPKVRJVMFTNT-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338616 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338616 SCANS=211 52.843918 992.60199 55.018425 2221.292969 55.054745 2437.056885 56.049999 1803.576538 56.633827 930.660461 56.965233 51951.515625 57.034042 5254.884766 57.070328 191332.484375 58.065655 2491.135498 58.073711 2397.582764 59.049595 1527.942139 60.044796 4344.467285 60.056271 977.182617 61.028862 1491.915894 67.054649 1794.386719 68.974457 1096.153809 69.033882 2231.010254 69.070244 5518.876465 70.065506 6992.831055 71.049347 4840.52002 71.085846 1276.735718 72.044632 59742.128906 72.081001 16913.648438 72.937569 1224.723145 73.028549 1256.786255 74.060204 4942.094238 74.97554 1914.654663 76.369728 1186.453125 76.564888 1143.392334 79.054428 1196.384521 81.033829 2066.319336 81.07 4669.735352 82.065285 5311.860352 83.049248 8284.869141 84.044403 1528.705566 84.080841 11689.772461 84.959755 71579.445312 84.964905 2330.838867 85.028503 2028.61145 85.06485 192045.96875 86.060074 11237.106445 86.068169 6323.770996 86.096451 41373.671875 87.044037 33009.214844 87.099792 2795.608154 88.075363 8339.645508 90.054939 506087.40625 91.058464 6690.774414 92.949509 8027.495605 93.069893 1557.277222 95.060638 1558.198242 95.08535 2768.631592 96.044296 6999.43457 97.007294 2388.995361 97.064857 5774.954102 97.991356 2398.782715 98.97522 2228.964844 99.003067 1636.768799 99.044189 1551.247437 100.039169 2585.280029 100.075623 28439.550781 100.990936 24450.416016 101.059601 7468.26416 102.054825 4756.592773 102.091278 5954.618652 102.970215 16388.115234 109.064583 1713.341675 109.100861 1979.04895 110.012573 1602.474976 110.071304 2139.584961 110.096161 7271.665527 111.019753 1641.717041 111.044495 1861.680176 111.080704 1348.494629 112.075417 2248.571533 113.035744 1436.71167 113.963623 2309.436768 114.054939 10887.77832 114.091362 65188.507812 115.038841 8485.475586 115.094627 1730.605469 116.002319 1675.627319 116.070366 4140.95459 116.98629 2282.449707 117.03791 2619.147705 118.050552 1447.978516 118.065056 28939.941406 118.086105 2625.786621 118.514771 2499.195312 119.001396 20584.335938 120.02523 2200.310547 120.980438 4705.578125 122.018982 12897.300781 122.52787 1396.877319 124.027962 1798.212402 124.07547 1764.985352 126.04351 7490.26123 126.091309 1805.606445 126.955826 1475.76416 127.021049 4648.560059 127.038933 2265.754883 127.520477 9050.260742 128.001495 4904.106934 128.021606 1370.524536 128.048767 1259.437866 128.070068 6021.439453 128.106979 35710.082031 128.143326 18445.576172 128.985489 5408.642578 128.994766 1116.699829 129.05426 2098.501709 129.101639 1674.51001 129.517456 1676.730469 129.691208 1116.354736 130.006622 1026.863892 130.065308 13567.199219 130.525772 4486.653809 131.001205 1354.094971 131.062424 2233.90625 131.118073 12168.767578 132.003891 1571.159912 132.04425 7755.08252 132.065125 1779.611206 132.080521 1941.461182 132.101639 7353.243652 132.902573 13637.624023 133.007172 7321.875488 133.016617 1573.011963 133.033173 9993.805664 134.012329 1311.978394 134.059418 1612.916016 136.52594 8337.617188 137.107025 1105.720215 138.09137 11964.207031 138.523026 4765.458008 141.025528 2777.610107 145.13327 6421.55127 145.530884 1307.258179 146.012115 8245.917969 146.041306 30263.574219 146.059525 33453.984375 146.080963 1132.129517 146.99646 11657.1875 147.063919 1277.974243 149.012207 1651.359131 149.960098 1583.231201 150.014236 19137.148438 150.522156 1622.170166 150.91301 1338.520874 151.017975 6046.5625 151.086487 2320.351807 151.549469 1446.763794 151.937347 1485.107422 152.058685 1176.397461 153.075607 2304.682373 155.046509 6600.008789 155.071716 2821.94043 155.105972 1366.869995 156.101898 132275.78125 156.13768 9002.512695 156.974518 1838.358643 157.017303 1694.547852 157.07605 40403.992188 157.104538 6376.512695 158.059616 13555.128906 161.957672 2276.156738 162.86615 1227.980469 164.022873 8284.200195 165.007141 25198.884766 173.02652 1899.415283 173.078461 87917.882812 173.127716 1562.241821 173.137222 1308.701538 173.164337 2786.518311 174.000778 1525.166382 174.055069 15362.786133 174.080643 8537.960938 174.091156 2912.658691 174.113342 39073.335938 174.127213 2731.314209 174.148422 19657.886719 174.163712 1556.436768 174.169937 1448.747437 174.185043 6552.671875 174.984634 66303.71875 175.027344 4894.117188 175.043594 12139.548828 175.057175 1921.581421 175.085541 5492.119629 175.121063 1942.617065 182.032822 1909.030884 182.997192 1546.121948 183.017105 12564.424805 192.910614 1597.934326 193.00148 5732.131836 END IONS BEGIN IONS TITLE=CCMSLIB00016338619 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C3:0 (delta mass:56.0262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C8H15NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) INCHIAUX=ONFCFBRYSUZTJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338619 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338619 SCANS=214 52.143337 909.270386 55.018337 1756.946289 55.05468 23359.910156 56.049953 2424.351074 56.057991 1020.563965 56.954109 960.473816 56.965206 44547.257812 57.031174 2394.780273 57.033939 64610.894531 57.07032 34479.589844 58.037239 1239.788208 58.065533 30838.640625 59.04969 1575.532837 59.403999 1154.207764 59.754681 1013.043274 60.044735 5644.914551 60.05603 5661.882324 63.729778 864.569031 64.790565 957.977417 67.054504 5254.521484 67.240837 1003.278687 69.033669 2531.418945 69.070114 28591.798828 70.06543 18946.3125 71.049431 12693.862305 71.085648 1966.270874 72.044579 5216.938477 72.081009 710887.4375 72.937485 1772.654663 73.08432 20789.648438 74.060387 1976.835938 74.096565 1300.028442 74.975693 1399.689575 75.671555 1071.9552 79.054146 1324.914062 81.033607 2393.625732 81.070015 8015.920898 82.065201 4885.871582 83.049179 8086.061035 83.085579 2300.762695 84.080872 13701.367188 84.959763 40704.425781 85.028305 6584.774414 85.064888 23599.191406 85.084084 2301.990967 86.059845 4678.781738 86.096436 32446.96875 87.044098 11147.700195 87.100166 1800.791504 88.075592 2235.25708 90.054924 62464.25 91.054031 1441.9104 92.949615 10572.194336 93.069717 6288.570801 95.04908 4530.804199 95.08532 21183.654297 96.043907 1402.02771 96.08091 2532.563965 96.089088 975.35022 97.007675 2494.597656 97.064697 15082.257812 97.99147 4470.952637 98.059547 2177.767334 98.096245 4947.875488 98.975243 5700.100098 99.043953 2693.835693 99.080589 1600.879272 100.075668 14361.222656 100.990944 11907.521484 101.059578 2802.641113 102.015343 1570.041504 102.054878 2027.26416 102.970276 8265.94043 104.03019 1680.272461 104.070419 22760.052734 107.049019 1676.684082 109.022621 2030.765869 109.064812 1788.422241 109.101059 1380.052368 110.059967 12733.12207 110.09639 10328.46582 110.960342 1847.205933 111.043953 5964.176758 111.080215 7002.191406 112.075462 1667.217163 112.087105 2506.361084 113.035591 2594.497559 113.963936 8356.217773 114.05481 11397.830078 114.091324 16690.449219 114.098618 1465.092773 114.102547 1717.808594 114.127373 1556.220093 115.086662 6240.271973 115.094421 1270.016357 116.001976 2133.846924 116.070915 3291.189453 116.985619 2576.955322 118.086159 230403.65625 119.001587 8328.671875 119.089767 5009.193359 120.023872 1750.959473 120.980896 2008.783447 121.046547 1588.795776 122.019173 6349.275391 122.527939 1298.086914 123.022255 1440.884277 124.027855 1416.444092 125.001778 1812.89563 126.0438 6319.300781 126.09124 14889.370117 127.039207 1414.176147 127.074394 1527.987061 127.094833 10331.601562 127.520523 7763.901367 128.001907 2507.085205 128.106918 144125.671875 128.143494 11818.889648 128.985657 2836.966309 129.069641 2124.259033 129.101929 6327.57373 129.110306 7539.759766 130.051529 5505.305176 130.065186 34219.5625 130.086426 1200.297241 130.525742 2623.191162 131.001389 4366.279785 131.073257 1175.213257 131.117844 8100.293457 131.973907 2012.601074 132.080399 4670.956055 132.091156 1074.887939 132.101669 2682.283691 132.51265 4729.192871 132.902496 11662.733398 133.007507 6403.962891 133.032761 9121.712891 133.949661 1471.043091 134.995682 1763.272827 136.525909 2273.562256 137.035599 2129.608887 138.091171 17044.845703 139.057312 19456.414062 139.07486 14962.083008 139.558533 1283.469604 140.080963 1701.484497 141.517822 36507.089844 142.019516 6699.723633 144.080322 6159.205566 145.133911 1469.413208 146.012756 1399.285156 146.041046 40689.289062 146.060181 4208.085449 146.996216 5394.689453 149.012085 6329.255371 149.035309 1271.365356 150.01416 7922.626953 150.031387 11122.970703 150.523163 35109.753906 150.563705 1520.789673 150.990891 1520.619141 151.017181 5393.504395 151.026505 4067.068848 151.597351 1467.643555 152.04097 2270.441406 153.026215 1579.59436 153.076309 1680.375732 155.046402 6077.274414 155.126022 1596.222656 156.101959 255659.25 156.137817 28522.107422 156.974289 13596.391602 157.075989 1556.179443 157.105545 16407.134766 157.141403 2698.686768 159.036072 1679.404053 159.528702 2148.129883 163.038925 11659.46875 164.023163 7577.916016 165.006516 6230.335938 172.044495 9535.12793 173.078522 24067.603516 173.098999 4482.338379 173.164764 7653.532227 174.000641 13328.789062 174.055038 2256.439941 174.091507 8126.503418 174.113785 38193.75 174.134705 6939.157715 174.148148 16723.183594 174.984818 169596.625 175.027466 5544.72168 175.043472 11069.792969 175.086243 2142.408203 175.120895 5907.546387 183.017303 4791.581055 192.94371 1452.305908 END IONS BEGIN IONS TITLE=CCMSLIB00016338620 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C3:0 (delta mass:56.0262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C8H15NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) INCHIAUX=ONFCFBRYSUZTJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338620 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338620 SCANS=215 55.018261 1532.8479 55.054691 20973.880859 56.049854 1948.468872 56.96257 2046.526611 56.965248 46698.144531 57.031113 2361.011963 57.033943 71308.078125 57.067486 2434.021484 57.070316 63914.390625 58.065567 104956.351562 59.049515 1282.584106 60.044861 7003.957031 60.055988 6612.247559 60.957954 1660.259277 62.435734 1007.515503 66.228737 938.407166 67.054512 5543.962891 69.033806 2114.123779 69.070145 18517.166016 70.065453 18998.265625 70.073471 1265.416626 71.049423 37343.917969 71.085754 6985.773926 72.044617 6316.300293 72.081017 739258.375 72.937408 1491.337402 73.028442 1409.008301 73.084282 18275.263672 73.399414 1041.766113 74.060112 4432.438965 74.096672 1031.59314 74.975655 4194.263184 81.033707 2158.296875 81.07 2784.957031 82.065094 6130.545898 83.049187 12582.22168 84.080734 11692.779297 84.954643 1855.048828 84.95977 57143.390625 85.028488 5575.520996 85.064827 44311.878906 86.060059 11830.113281 86.068016 1848.891968 86.096451 69361.617188 87.044113 15414.767578 87.100029 1037.768677 88.07019 1072.503418 88.075508 2182.745117 88.968666 1218.155396 90.054947 114007.242188 90.947441 1365.275391 91.0224 1363.230103 91.053993 5114.820801 92.9496 11558.5 93.069969 4880.114746 95.04908 2072.335938 95.060158 1713.887207 95.084946 1487.671997 96.043991 1358.386963 97.028595 1541.420166 97.064835 5436.367188 97.991226 2171.444092 98.012138 2763.761475 98.059799 2530.470215 98.096237 1167.578125 98.975334 1787.362915 99.044098 2762.817139 100.039688 1838.565308 100.075722 25673.462891 100.112068 1340.318726 100.990883 14623.143555 101.059608 6444.771484 102.015305 1836.65686 102.055 5443.310059 102.970215 16389.558594 104.03067 10428.858398 104.070549 99214.21875 105.074173 1550.981567 106.027649 2503.253906 107.049294 1288.374268 108.95816 1381.715454 109.022758 2413.608887 110.012459 1594.097778 110.09626 1776.417114 110.959824 1519.888794 111.020271 2092.584961 111.043945 5772.321777 111.525314 1087.423828 111.984268 5531.155762 112.075699 2163.29834 112.086647 1906.012451 112.543259 1434.460083 113.035843 18389.769531 113.059402 1981.954102 113.537659 2138.764404 113.963463 10490.310547 114.054939 15557.538086 114.091278 38221.683594 114.099365 1848.280396 114.102966 1697.708862 115.023499 1439.54187 115.032578 5036.191895 115.07502 1384.546509 115.086594 5837.171875 115.094582 6943.004395 115.871056 1131.299194 116.001595 1512.380493 116.070457 4683.936035 117.038445 5596.458984 117.535965 1552.956421 118.028114 8895.72168 118.086189 240725.671875 119.001495 11781.113281 119.089615 7044.649902 120.980591 5847.98877 122.018974 5009.918457 124.028076 4465.695801 124.046333 1142.416016 124.544067 1583.255981 125.533531 1742.326416 126.043922 9345.588867 126.091171 1476.321411 126.540962 4627.511719 126.955383 1685.627563 127.032387 1822.644897 127.075081 1391.003906 128.002121 1712.775391 128.070374 5891.250488 128.106934 169619.203125 128.143311 15232.637695 128.986115 2029.536377 129.055634 1689.466675 129.102142 5538.418945 129.110596 6321.617188 130.027374 1185.483032 130.065186 4350.817871 130.08699 1521.207031 131.117889 14641.732422 131.973892 4264.195312 132.065674 4390.478516 132.080734 2369.947998 132.101852 7634.35791 132.121246 2357.348389 132.902832 12671.74707 133.016769 2248.514404 133.032913 13316.118164 137.035858 1999.980225 137.095566 2142.498535 137.55127 1320.420166 138.559052 1664.656982 143.001282 2252.45752 143.551682 2660.663574 143.99678 2267.077393 144.080505 1294.415894 146.012817 2261.820557 146.041092 63233.675781 146.059723 5416.952148 146.081665 1809.30603 146.996155 7139.882324 150.01442 7453.641602 150.989975 2351.528564 151.530945 1247.61084 151.936401 1740.701782 152.557083 6750.125488 153.058578 2782.587646 155.046402 10929.104492 155.106171 4448.651855 155.974762 1582.895874 156.033249 1910.694092 156.065277 2142.912598 156.101852 18529.816406 156.13855 8552.638672 157.017181 2197.845215 157.076721 1896.36145 157.108032 6379.021484 158.116806 1835.542725 161.012222 4759.224121 161.561356 3839.666992 162.542831 1513.905518 163.02829 1243.96582 164.022766 7671.606934 165.007095 13883.014648 173.078568 42454.269531 173.095184 1781.34729 173.107483 24722.167969 173.121765 1309.87854 173.128891 4381.841797 173.165054 7088.367188 174.043335 6061.695801 174.055557 4127.703125 174.078537 8126.259766 174.092987 1629.210327 174.113373 33590.425781 174.134628 9109.668945 174.148987 18070.376953 174.184647 1445.571777 174.985382 18710.628906 175.027771 5620.975586 175.043762 17710.998047 175.08609 4338.805664 175.120453 6139.634766 182.033524 2407.531738 182.996628 1368.230103 183.017471 8111.081543 189.043335 5515.775879 192.054367 2730.24707 192.910324 2030.700439 193.036957 2666.035889 END IONS BEGIN IONS TITLE=CCMSLIB00016338621 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C3:0 (delta mass:56.0262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C8H15NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) INCHIAUX=ONFCFBRYSUZTJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338621 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338621 SCANS=216 54.832394 1205.785522 56.049908 2454.275879 56.965286 3104.938477 57.033863 1511.264771 57.070469 2453.199463 58.065601 1627.191528 60.044811 5429.160156 69.033951 1567.112793 69.070213 3266.949951 70.065392 6122.55957 71.049576 2272.199951 72.044708 11576.400391 72.081146 1675.580322 74.060333 51064.160156 77.901009 1420.835938 81.070107 2816.323242 84.044373 4142.774414 85.028252 1569.831055 85.064857 1478.224731 86.059967 3011.413086 86.096466 5217.105957 87.044342 1860.594849 96.044579 3048.125244 97.028587 3314.430908 98.06012 2621.976807 100.075951 3089.711426 100.112061 10680.367188 100.689514 1442.619141 110.059799 2185.907227 114.055069 6271.469238 115.075447 10674.453125 116.071037 1642.425781 116.673378 1394.208008 118.049858 6860.38623 118.086273 7230.489258 123.116745 7017.974609 126.03685 1403.487671 128.070465 8043.103027 128.10701 127872.554688 146.117661 3750.797363 156.064636 1879.109253 156.102554 3176.410156 156.138138 2463.233398 174.054779 5702.00293 174.076431 13892.842773 174.090927 2711.59668 174.11525 9557.057617 174.148987 107667.953125 192.026291 3276.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016338622 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C5:0 (delta mass:84.0575) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-3-4-5-7(10)9-6(2)8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1 INCHIAUX=FIFPKVRJVMFTNT-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338622 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338622 SCANS=217 55.018154 1065.671387 55.054726 5095.641602 56.108795 1102.262451 56.51553 867.691956 56.96524 24860.384766 57.033928 2079.153076 57.070343 161047.125 58.073681 2420.979004 58.218613 824.209351 59.049541 3649.178223 60.055904 1429.788818 60.785683 833.1698 62.217873 889.770935 65.039032 855.567871 67.054657 4203.617676 69.033653 1019.18042 69.070183 17907.871094 70.065407 5647.736328 71.049423 3956.463379 72.081093 11428.739258 73.028824 1080.86499 74.975502 1621.755737 79.054298 2153.264648 81.048454 894.720276 81.070091 5483.492188 83.049309 1646.803101 83.085815 1436.584473 84.080902 4310.964355 84.959778 16309.254883 85.02813 1402.237305 85.06488 158902.78125 86.068153 4230.772949 86.096397 7136.172363 87.044098 43804.195312 89.0597 1144.677246 90.054977 462090.3125 91.058464 4253.729004 92.949501 8140.1875 93.069839 5305.073242 95.085426 12590.742188 96.044983 1503.453491 97.028343 1917.697754 97.064857 9705.40332 97.101219 4002.322021 97.991585 1785.401367 98.096161 1216.174683 98.97541 1770.320923 99.003105 2118.934814 99.043915 1859.869263 100.07576 1183.693848 102.970184 2155.477539 107.048706 1178.080811 109.064941 2510.570068 109.101326 2319.861328 110.060188 4832.51416 110.096542 2071.678223 111.080589 4044.342773 112.075432 1214.961426 113.059708 1257.935913 113.964149 2376.194824 114.054832 2152.589111 114.091446 5673.714844 115.039055 1266.523682 115.086586 1653.653442 116.001732 1392.723633 116.985329 1221.880859 117.037949 2568.291992 118.08622 7948.901855 121.101357 2538.713135 122.019218 17130.943359 122.028091 1289.259277 122.030922 1004.73938 123.038353 4641.777344 124.531647 1133.481201 125.036003 2039.962891 126.091621 2145.277832 128.106995 8006.560059 128.527451 947.263977 129.038025 1307.172852 129.102295 1222.855469 129.554382 1381.735474 130.027786 1546.144775 130.046417 4557.380859 131.036407 4815.101074 132.00351 4573.183105 132.902847 13995.618164 136.028412 1491.770508 137.095352 1363.916382 138.091461 6020.604004 139.034119 1267.479858 139.051285 17395.501953 139.074982 5064.816406 140.040817 1926.067627 143.054382 1664.109741 145.033173 1575.583374 150.014175 24432.273438 151.017471 2000.379395 151.936966 1646.789551 152.953552 1196.546997 153.049057 17668.0625 156.102036 110691.375 156.138306 53253.859375 156.974167 1488.394897 157.107208 5799.57666 158.09697 1195.185303 159.969498 1542.397583 161.957657 2437.265625 163.027969 1886.504272 164.023621 2078.643311 165.007812 1729.474609 165.066635 1157.406494 170.963409 1481.625366 172.85527 1078.637573 173.078568 59580.535156 173.107925 2012.283447 173.131744 980.380737 174.001297 5227.512207 174.054932 4609.966309 174.079086 7741.984863 174.093216 3752.727539 174.113083 7289.755371 174.135147 4144.619141 174.148422 21829.25 174.185333 4236.373047 174.98494 43523.972656 175.087509 1906.521118 175.151306 1340.125 END IONS BEGIN IONS TITLE=CCMSLIB00016338623 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C5:0 (delta mass:84.0575) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-3-4-5-7(10)9-6(2)8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1 INCHIAUX=FIFPKVRJVMFTNT-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338623 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338623 SCANS=218 55.018269 5654.792969 55.054817 9095.462891 56.049877 1773.833374 56.272785 1031.857178 56.965256 82096.429688 57.034096 10272.961914 57.070354 225963.203125 58.065407 2834.567627 58.073612 5203.578613 59.049576 1674.192505 60.044807 7615.712402 60.056107 11956.609375 61.028717 2261.803711 67.054543 6646.728516 68.049789 1284.023193 69.033775 6646.039062 69.070183 17133.404297 70.065414 29999.164062 70.118668 939.993042 70.279289 1015.416931 71.049385 11780.303711 71.068741 1778.346436 71.085846 2106.872803 72.044662 64315.03125 72.081085 28987.152344 73.028664 2014.148438 74.060318 2521.875 74.975449 1654.064209 79.054329 1331.418701 81.03363 7037.955566 81.070091 9791.673828 82.065178 4951.802734 83.049194 10225.542969 84.015442 1481.897583 84.044472 5255.553223 84.080956 18040.466797 84.954819 2153.028076 84.959808 52827.332031 85.028549 2079.683105 85.064888 222265.25 86.060081 24990.898438 86.068298 4820.366699 86.096527 71911.773438 87.044136 34818.351562 87.099899 2168.137939 88.075615 15144.859375 89.059654 1325.655273 90.054985 569115.125 91.058678 8704.634766 92.949562 4805.900391 93.069954 2782.272217 95.049278 2303.792725 95.085457 5907.946289 96.044441 6001.221191 97.028244 2018.975098 97.064796 47776.433594 97.075676 1606.264771 97.99102 9193.520508 98.060257 2682.764893 98.096054 1229.305664 98.975067 5424.157227 99.003021 2593.543457 99.044205 2811.429199 100.039505 5254.320312 100.075508 16873.878906 100.11219 2097.294434 100.991028 15277.263672 101.023827 1598.149902 101.059608 6436.16748 102.014862 1472.965698 102.054932 6368.26709 102.091248 6507.721191 102.970337 10303.490234 104.030991 1658.78064 104.070526 5805.346191 104.906548 1001.374695 107.049133 9115.070312 107.072411 1499.555298 107.085678 1821.21814 109.064796 5128.012207 109.100899 1678.518311 109.810356 1261.73877 110.04892 4811.683594 110.060532 1533.135986 110.071144 1659.471802 110.096458 4820.555664 111.026176 1932.889526 111.04409 2595.760986 111.080597 8783.915039 112.027817 1471.817993 112.075653 4522.018555 112.086647 4619.735352 112.991325 1359.888062 113.035851 1456.064453 113.059669 12186.142578 113.963036 1820.163696 114.05513 15582.542969 114.0914 77167.0625 115.023201 2587.847168 115.039925 2443.707031 115.075462 2108.021973 115.0868 4752.739258 115.094727 1922.227661 115.520454 1961.425171 116.001892 7336.224609 116.070641 12992.058594 116.985977 1456.110107 117.019997 1363.650635 118.028008 1673.311523 118.064964 21422.871094 118.086578 1915.398071 119.001633 10928.805664 119.017952 2495.830322 119.055176 1492.765747 120.015121 1634.464844 120.024117 2558.44458 120.03228 1388.646118 120.980698 2101.515381 121.022583 1211.397095 122.01918 14240.886719 122.059914 1467.309326 124.027817 2051.368164 125.035294 1906.476074 126.043228 1952.316284 126.091553 4558.836914 127.039536 2305.217041 127.075394 9157.604492 127.094788 4957.737305 127.520462 2861.487305 128.002441 2196.043213 128.030945 1246.562134 128.048996 1603.077637 128.070496 6584.166992 128.106995 32790.265625 128.14328 25157.400391 128.986023 2322.2771 129.020325 7658.577637 129.038834 1803.258423 129.054337 2557.562988 129.102219 10537.493164 129.110611 1768.328247 129.535995 1354.125366 130.027939 6263.143555 130.065109 15156.513672 130.086319 4942.839355 130.096863 1747.271484 131.001404 5318.320312 131.117844 11568.93457 132.04454 2010.012939 132.080734 1919.440063 132.101852 10032.120117 132.902634 13172.130859 132.980377 1824.240479 133.007507 2262.973145 133.05127 1417.174316 134.996536 2078.863281 135.517929 1957.681152 136.028702 1562.854126 136.075836 2211.38623 138.025986 1624.339966 138.091232 11339.554688 138.523453 1536.9552 139.075165 2697.147705 140.528473 1470.898926 142.526047 1860.23584 143.017822 1963.89563 143.11853 2033.025391 144.080856 2687.535889 144.522552 26580.224609 145.13356 2757.006592 146.012512 7709.371582 146.042374 3542.0625 146.059998 65133.523438 146.096802 1796.164185 146.117172 1614.10022 146.996735 5811.424805 147.044296 2053.015869 147.064041 2438.161133 147.079498 1484.650146 148.112122 2261.466064 149.012115 6823.419434 150.014297 12122.59082 150.027359 1774.538818 150.031891 2269.504395 151.016891 2139.052002 151.034042 5086.989258 152.023148 2679.53418 153.076614 1945.624634 153.52774 9666.404297 155.107376 1446.876465 156.030243 14787.355469 156.065552 2694.897949 156.102036 139288.84375 156.138031 18506.320312 157.017975 1598.813232 157.075989 32925.625 157.086273 2329.908447 157.106659 9074.483398 158.060013 11592.102539 158.093613 2268.651855 163.530975 2405.491699 164.022995 12524.69043 165.006897 15145.644531 167.06987 1528.592407 168.018326 1920.922729 169.046066 1956.919312 173.011459 1541.740234 173.078613 116568.375 173.107422 24360.779297 173.127563 2054.403564 173.140167 1879.526733 173.164978 7600.869141 174.000351 1485.676514 174.055466 44898.359375 174.091736 257356.59375 174.112488 39603.816406 174.128372 30116.884766 174.148392 19309.960938 174.163422 1818.882568 174.185364 6588.982422 174.984756 24766.904297 175.033295 7995.306641 175.060104 2263.795166 175.084412 5192.959961 175.095062 10461.666992 175.12204 25820.691406 182.03392 2754.681885 183.01799 6971.09668 192.01709 1327.889526 192.061707 1378.877808 END IONS BEGIN IONS TITLE=CCMSLIB00016338624 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C5:0 (delta mass:84.0575) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-3-4-5-7(10)9-6(2)8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1 INCHIAUX=FIFPKVRJVMFTNT-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338624 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338624 SCANS=219 55.018463 6769.65625 55.05257 1476.699951 55.054752 11565.395508 56.050083 4809.714355 56.169796 971.497131 56.783897 960.326416 56.965336 20138.898438 57.034145 7312.726074 57.070423 166441.9375 58.029175 1053.540894 58.065727 1815.923218 58.073612 1019.521729 60.04488 2338.811279 67.05455 16982.886719 68.364853 1003.854431 69.033997 1451.124878 69.070274 55754.820312 70.065491 10489.413086 71.0495 16824.990234 72.044731 68305.367188 72.081131 4407.054199 74.060394 5333.489258 75.397591 1113.93689 79.05455 12921.383789 81.070114 74934.539062 82.065353 5360.840332 82.073395 10125.450195 83.049347 9811.290039 83.0858 12000.994141 84.080673 1827.417236 85.028557 7537.790527 85.064964 196893.9375 86.023659 1051.077637 86.060257 2138.980225 86.068207 6480.598633 86.096481 2560.380859 90.055061 491299.4375 91.053993 5276.645508 91.058899 4113.631348 93.07 28073.900391 95.049141 8677.530273 95.085617 85360.304688 96.044266 2879.789307 96.080673 5067.994629 96.088806 2349.37085 97.064903 85082.117188 97.991432 5316.061523 98.060585 1236.381104 98.068207 4935.062012 98.096451 10577.685547 99.044098 20653.726562 99.080429 2701.976562 100.047707 1353.32312 100.075783 7822.187012 100.111938 1500.119629 102.091438 2411.295654 106.515099 1256.168823 107.085663 2182.837402 109.064888 120649.492188 109.101463 10231.054688 110.060051 23466.230469 110.068237 17226.101562 110.096611 18090.283203 110.104027 2499.71875 111.044167 38608.4375 111.080383 27580.361328 112.047546 6173.426758 112.11219 35136.464844 113.096069 6900.347168 114.091446 57502.234375 115.520325 1295.42981 117.038475 1868.851685 118.046104 2786.641357 119.049194 2456.791992 119.08596 2050.601318 120.080727 1747.802002 121.040977 4757.692871 121.065376 1687.952515 122.019394 19698.587891 125.09626 1544.030273 126.091545 30723.964844 126.955162 1396.945435 127.075378 42840.460938 127.094582 8469.678711 128.070343 1750.924316 128.078964 7141.663086 128.107025 13312.919922 128.143417 32503.748047 129.518372 9944.447266 130.046585 18241.021484 130.065262 75274.914062 130.122757 52079.199219 130.547775 2000.155273 131.035797 4608.471191 131.068451 1416.539307 132.003784 2356.811768 132.102112 6580.92041 132.903275 1553.231812 137.059845 130313.523438 137.095932 9563.678711 138.063293 27548.447266 138.091309 34893.476562 138.101349 1466.637085 138.523071 22727.867188 139.025146 2072.408936 139.051529 7643.32959 139.065125 2115.003662 139.075516 39846.871094 139.111359 1229.569702 140.04158 2131.604248 141.025726 7455.319336 141.554291 2206.746582 144.080795 2047.474976 146.06041 11680.102539 147.031143 1439.297607 150.014374 29087.261719 150.030975 4402.295898 151.018433 1819.49292 155.070435 20308.166016 155.106842 47533.253906 156.102142 799578.125 156.137741 57430.105469 157.086029 7242.633789 157.105667 27850.144531 157.142029 1814.008301 173.081436 15603.15625 173.106995 8165.208496 173.13147 1405.316772 174.055511 12183.303711 174.090912 7262.633301 174.112564 44504.375 174.127518 5299.80957 174.148193 8220.487305 175.035217 1796.179077 175.122696 5352.148926 END IONS BEGIN IONS TITLE=CCMSLIB00016338625 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-aminovaleric acid-C3:0 (delta mass:56.0263) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(NC(=O)CC)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-3-5-6(8(11)12)9-7(10)4-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12) INCHIAUX=VKIHFBOXDHZUTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338625 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338625 SCANS=220 70.029404 2119.279541 70.037582 2391.253906 70.065781 3637.571289 71.049973 3577.523926 72.081451 2561186.5 73.029396 2091.548584 73.06546 11336.442383 74.060684 5477.847656 74.097069 6141.656738 75.027092 1971.555542 75.799896 1735.628418 81.03405 7241.639648 82.029236 3401.639648 82.037636 2792.837891 82.065804 3756.110107 83.049652 3068.923096 84.044823 18091.791016 84.052849 2044.127686 85.028999 3797.088867 85.065208 11577.734375 86.006432 7105.959473 86.060692 17590.222656 86.068436 2401.295898 86.096992 15584.15332 87.044487 2634.605713 87.100388 2840.867432 90.034447 5544.338379 90.055466 39031.566406 91.054863 14824.511719 96.044647 2718.841309 96.052879 1998.206787 98.060501 73949.40625 100.02224 2355.276855 100.040054 5354.649414 100.076096 220007.296875 100.843231 2153.246582 101.024162 2179.438232 101.060081 2645.152832 102.027451 1969.731567 102.063477 2048.338867 103.054573 8491.18457 104.053246 428422.3125 104.070786 12009.198242 104.106979 2528.799805 107.049309 2528.644531 110.060394 3031.063965 114.055252 20728.042969 114.091629 909569.375 115.039703 2714.322754 115.075485 22096.863281 117.057518 14544.404297 118.065277 43952.878906 118.086479 132937.53125 119.049362 2888.159424 119.657021 2117.521729 120.044518 5272.396973 128.016342 7447.323242 128.049881 15716.789062 128.070724 9937.925781 128.079132 2254.826416 128.107101 77460.28125 129.070282 3866.298584 129.995819 3718.433105 130.049805 3338.072021 130.065262 8976.320312 131.072891 3844.995117 132.011215 2171.525879 132.044754 13424.473633 132.081787 10577.426758 132.10199 374052.09375 139.111588 2115.592529 142.032166 2904.443359 142.049713 3766.436768 142.086334 50260.277344 144.044266 2879.037598 144.080276 3974.323242 146.000748 11371.854492 146.011169 2629.820312 146.023712 37815.785156 146.060028 186977.375 148.101471 1862.724609 156.011276 36535.871094 156.026199 3864.715088 156.044403 15011.105469 156.065063 4908.32373 156.080582 4257.820312 156.101822 7752.494141 156.138031 3509.582764 159.015305 2005.804932 159.067551 3151.904785 173.995636 21233.503906 174.022903 22865.457031 174.054825 229111.953125 174.076004 16381.822266 174.08934 41719.046875 174.112671 12637.499023 174.126053 2310.184326 174.148743 2122.192383 174.184677 5605.215332 193.868332 2115.593262 END IONS BEGIN IONS TITLE=CCMSLIB00016338626 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C3:0 (delta mass:56.0263) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C8H15NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) INCHIAUX=ONFCFBRYSUZTJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338626 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338626 SCANS=221 70.029404 2119.279541 70.037582 2391.253906 70.065781 3637.571289 71.049973 3577.523926 72.081451 2561186.5 73.029396 2091.548584 73.06546 11336.442383 74.060684 5477.847656 74.097069 6141.656738 75.027092 1971.555542 75.799896 1735.628418 81.03405 7241.639648 82.029236 3401.639648 82.037636 2792.837891 82.065804 3756.110107 83.049652 3068.923096 84.044823 18091.791016 84.052849 2044.127686 85.028999 3797.088867 85.065208 11577.734375 86.006432 7105.959473 86.060692 17590.222656 86.068436 2401.295898 86.096992 15584.15332 87.044487 2634.605713 87.100388 2840.867432 90.034447 5544.338379 90.055466 39031.566406 91.054863 14824.511719 96.044647 2718.841309 96.052879 1998.206787 98.060501 73949.40625 100.02224 2355.276855 100.040054 5354.649414 100.076096 220007.296875 100.843231 2153.246582 101.024162 2179.438232 101.060081 2645.152832 102.027451 1969.731567 102.063477 2048.338867 103.054573 8491.18457 104.053246 428422.3125 104.070786 12009.198242 104.106979 2528.799805 107.049309 2528.644531 110.060394 3031.063965 114.055252 20728.042969 114.091629 909569.375 115.039703 2714.322754 115.075485 22096.863281 117.057518 14544.404297 118.065277 43952.878906 118.086479 132937.53125 119.049362 2888.159424 119.657021 2117.521729 120.044518 5272.396973 128.016342 7447.323242 128.049881 15716.789062 128.070724 9937.925781 128.079132 2254.826416 128.107101 77460.28125 129.070282 3866.298584 129.995819 3718.433105 130.049805 3338.072021 130.065262 8976.320312 131.072891 3844.995117 132.011215 2171.525879 132.044754 13424.473633 132.081787 10577.426758 132.10199 374052.09375 139.111588 2115.592529 142.032166 2904.443359 142.049713 3766.436768 142.086334 50260.277344 144.044266 2879.037598 144.080276 3974.323242 146.000748 11371.854492 146.011169 2629.820312 146.023712 37815.785156 146.060028 186977.375 148.101471 1862.724609 156.011276 36535.871094 156.026199 3864.715088 156.044403 15011.105469 156.065063 4908.32373 156.080582 4257.820312 156.101822 7752.494141 156.138031 3509.582764 159.015305 2005.804932 159.067551 3151.904785 173.995636 21233.503906 174.022903 22865.457031 174.054825 229111.953125 174.076004 16381.822266 174.08934 41719.046875 174.112671 12637.499023 174.126053 2310.184326 174.148743 2122.192383 174.184677 5605.215332 193.868332 2115.593262 END IONS BEGIN IONS TITLE=CCMSLIB00016338627 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-aminovaleric acid-C3:0 (delta mass:56.0263) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(NC(=O)CC)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-3-5-6(8(11)12)9-7(10)4-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12) INCHIAUX=VKIHFBOXDHZUTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338627 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338627 SCANS=222 52.066975 1674.662476 55.018257 2361.862549 55.054779 41869.289062 56.049976 8655.483398 56.965309 13080.493164 57.033993 218076.90625 57.05788 3313.83374 57.070396 204017.75 58.037239 2767.515137 58.065582 66130.835938 58.073746 3733.333496 59.04969 2769.73999 60.044827 22884.845703 61.011181 1850.584473 64.466049 1564.56543 67.054619 10443.182617 69.033852 2032.966919 69.070198 86363.765625 70.065384 3858.174316 71.049469 31250.083984 72.044594 23325.152344 72.081078 2246324.25 73.047829 2167.625488 73.084396 42317.457031 74.060204 3821.878906 74.096786 2887.276611 79.054298 3658.4375 81.033424 3034.270264 81.069977 10335.774414 83.049316 1762.074707 83.085976 1862.767578 84.081047 16677.730469 85.064934 177477.59375 86.096527 1614747.375 87.080582 2098.98584 87.099716 33420.941406 87.561264 1535.587036 90.054993 504118.40625 90.091209 2371.193115 91.053665 2404.915283 91.058624 3869.620361 93.069901 10312.59082 95.049026 2825.833496 95.081192 1757.521484 95.085625 27287.773438 97.028275 2121.820068 97.064812 29509.164062 97.101067 3593.734863 98.068054 1916.695679 99.00293 2250.306885 99.080528 3526.584473 100.075562 32043.501953 101.059883 1957.126221 101.071129 2761.024902 104.070511 69625.695312 104.107132 17686.453125 105.069572 6765.277832 109.064728 2695.402588 109.101128 9331.151367 110.060463 2263.4104 110.096771 3627.787598 111.080093 6799.095703 112.028336 1610.097656 112.111946 16980.875 113.059334 3098.958252 113.096237 2193.665771 114.091133 3286.924316 114.127663 3304.290527 118.08625 812896.125 119.035286 2091.638184 119.089439 12538.957031 120.033447 2775.697754 121.100777 4417.467285 122.019157 12175.712891 122.030853 3711.048828 126.054565 2084.872314 126.091721 2264.374268 127.074883 2304.993408 127.094536 4042.052734 128.106979 1073935.5 128.143387 21899.853516 129.038147 3693.0979 129.069092 3819.776123 129.102875 3007.160156 129.110596 31064.154297 130.027725 2336.139893 130.112915 5242.682129 130.122559 14406.203125 131.035843 9584.34082 131.047562 1697.617188 131.084915 4496.368164 131.541519 2383.729248 132.003281 2291.953125 132.101868 259174.65625 133.022537 3517.206299 133.041275 2649.818604 133.06488 12067.694336 133.104538 3507.824219 137.035004 1751.441772 137.059799 2317.078613 137.095505 2914.006836 138.042816 2185.592773 138.090897 3208.452148 139.075409 3158.318359 139.111206 3785.05249 140.546524 2062.514648 141.090729 4404.1875 142.028 27884.052734 142.046188 2774.327881 142.529602 2139.153809 143.034958 2024.395508 143.053986 10910.306641 144.080704 2323.54126 145.10051 2621.125977 146.059891 9356.203125 147.080536 2066.762939 150.013992 18497.910156 151.033661 20615.134766 151.086639 8290.813477 151.535324 2325.271729 153.115067 6722.03125 154.104279 8526.861328 155.106323 2336.40918 156.10199 101744.921875 156.138321 76688.265625 157.106155 2255.601318 157.142334 3313.188477 162.949081 1961.728394 173.059204 2751.037842 173.107574 20464.771484 173.130615 3850.692871 173.164978 16251.62207 174.054596 4367.634766 174.091324 150141.9375 174.111755 21008.478516 174.127701 33868.105469 174.148575 24423.65625 175.074905 9735.895508 175.095612 6660.611816 175.109589 3724.059082 175.123291 31621.083984 END IONS BEGIN IONS TITLE=CCMSLIB00016338629 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C6:0 (delta mass:98.0734) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NCC(=O)O INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338629 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338629 SCANS=224 55.054741 35968.777344 55.823612 15552.407227 65.892326 16834.34375 66.212982 16820.974609 66.601845 17968.761719 69.070335 33806.332031 71.085876 26801698.0 72.089218 642351.3125 76.039581 36930784.0 77.03653 28693.996094 77.0429 340863.5 81.070068 687328.875 81.531036 38010.949219 83.085464 35584.175781 86.092613 19729.933594 86.096695 354204.65625 87.100601 18703.382812 87.635872 16700.572266 91.054054 26408.791016 97.064545 26693.458984 99.080536 17218000.0 100.075684 126477.453125 100.08387 441233.28125 107.310219 32292.552734 109.064964 98365.0 109.101349 48627.320312 111.138695 19808.230469 112.072594 19548.175781 113.060013 24143.912109 116.605003 25827.8125 119.085472 29267.78125 127.075653 23992.867188 128.10701 330721.0625 129.069427 19872.128906 131.08493 29054.617188 132.10228 114735.664062 134.060165 139298.46875 137.059891 85706.179688 146.060242 109659.539062 150.006912 28250.330078 156.102188 117136.726562 173.095474 32038.257812 174.11293 203630.65625 175.112045 83696.5 END IONS BEGIN IONS TITLE=CCMSLIB00016338630 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C5:0 (delta mass:84.0578) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-3-4-5-7(10)9-6(2)8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1 INCHIAUX=FIFPKVRJVMFTNT-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338630 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338630 SCANS=225 51.593513 641.18866 52.322395 703.535583 52.427208 636.549072 57.033966 869.813843 57.07037 7204.447266 57.910751 746.697388 59.049648 2086.00415 60.056065 2957.062012 67.054604 1478.948242 69.033775 868.653015 69.070152 1793.701904 70.065384 4592.581543 71.049545 1090.725098 72.044716 1112.009399 72.0811 2672.566895 74.362762 888.390808 81.033562 1113.739258 81.069992 4217.044434 81.527145 800.399353 83.049271 1601.555786 83.085609 919.467468 84.044449 1145.855469 84.195618 799.424561 85.028755 1177.566284 85.064873 6598.339355 86.060204 1792.59021 86.096451 1538.751587 87.044113 10291.749023 87.080643 870.515808 90.05497 17424.994141 91.948074 808.379578 93.069931 2416.819824 95.085564 2826.245605 97.007645 1854.784424 97.028519 1571.045166 97.064873 8810.833984 99.044189 2237.324219 100.075462 1060.981079 100.112083 1765.525024 105.070114 938.869446 106.992088 6659.839844 109.06485 4451.98877 109.101402 1190.51001 110.068314 1339.784058 111.044235 962.037415 111.08065 2322.301758 111.523529 906.274475 113.059937 1618.292847 113.071045 3826.190918 114.055084 1290.554565 114.091682 1913.014526 115.039024 1398.178223 116.070755 2986.356201 118.086365 1286.926636 123.080673 2338.168701 125.002731 6132.958984 127.075569 2136.092773 127.979294 1100.260986 128.07103 3264.568359 128.10733 1315.52356 128.143661 1809.558105 128.794769 887.487 130.065643 1433.058716 133.927017 1383.847778 137.060226 1969.06958 138.063507 1247.268188 139.007553 848.867065 139.075714 3570.807861 141.091324 16358.296875 146.060181 4858.759277 147.063812 1507.627197 150.6409 973.68689 151.856308 868.197205 151.937439 2037.616455 155.10675 2679.178223 156.101929 5668.616699 156.108627 941.294128 156.137924 1098.359863 157.085938 1832.332764 158.003052 3106.13208 159.076126 6813.312988 172.527603 1050.760132 174.055344 3746.947754 174.076614 2906.084473 174.091431 4082.832031 174.112778 2574.735107 175.086838 1307.030273 175.095169 894.575806 175.119232 2443.187256 176.013519 1499.142944 176.070694 1048.667847 176.1073 2603.985596 END IONS BEGIN IONS TITLE=CCMSLIB00016338631 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C5:0 (delta mass:84.0578) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-3-4-5-7(10)9-6(2)8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1 INCHIAUX=FIFPKVRJVMFTNT-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338631 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338631 SCANS=226 81.070442 3579.058594 82.065948 3488.68457 83.085968 3242.469727 84.045029 3843.666504 84.081459 10318.820312 85.06546 1585861.375 86.060394 4104.497559 86.096916 16408.519531 87.099983 2645.384521 90.055573 4341626.5 93.07032 5447.878418 95.085838 13586.239258 95.499252 2850.87207 96.045273 3118.03418 96.089378 14128.039062 100.076187 3194.822266 104.053375 3775.712158 104.071106 144420.203125 104.107269 3796.874512 110.105011 5518.108887 111.08078 7133.234375 112.055687 2589.176758 112.112717 4675.192383 113.060265 3303.469971 114.055397 11393.384766 114.062347 4384.744629 114.092354 3796.300293 114.128014 7381.985352 115.699074 3281.641113 118.086617 764527.75 118.515465 5065.051758 120.089134 5866.172363 127.520386 10710.639648 128.07048 9052.897461 128.107254 507486.6875 130.112183 3194.295654 130.12262 8330.826172 132.044632 5346.360352 132.512604 5185.063965 138.099823 13381.212891 139.075302 8717.65332 139.111801 3397.531738 141.517944 44568.0 142.01976 14615.108398 146.06015 50084.132812 148.976791 2858.941406 150.523254 23784.34375 151.024353 8944.300781 153.026337 2679.719971 156.044968 4704.905273 156.065323 5537.383301 156.101898 68429.375 156.113525 4021.365967 156.13858 34374.289062 162.05397 3025.165527 163.039505 3033.441406 174.055176 22573.757812 174.076584 10158.84082 174.091263 85012.8125 174.11232 79857.859375 174.125977 7728.171875 174.149063 16010.430664 174.18544 4062.743408 188.770737 2508.151855 194.601837 2775.142578 END IONS BEGIN IONS TITLE=CCMSLIB00016338632 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C6:0 (delta mass:98.0736) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NCC(=O)O INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338632 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338632 SCANS=227 50.639244 725.061462 51.219154 742.905212 53.002922 803.233032 53.408619 807.053406 55.05476 8444.373047 55.722939 823.64386 56.68441 974.68927 56.965405 10226.511719 57.070408 1247.590332 59.049671 1071.190918 60.04504 2032.153076 60.056263 1155.144287 60.604057 715.297729 63.4617 782.095093 66.600624 1027.116333 67.054718 5187.137207 69.033852 978.250977 69.070351 10359.607422 70.065559 1161.22583 71.085968 324997.34375 72.081177 931.101624 72.089287 19570.669922 76.039696 492458.75 77.036507 1601.341064 77.043076 10793.925781 79.054405 1178.824219 81.070114 7219.482422 83.085838 23220.541016 84.044701 3833.937988 85.028687 1522.164551 86.096611 6067.555664 87.044319 10796.478516 91.054359 1817.335571 95.085709 1235.151978 95.482925 921.855896 96.044746 1998.669067 97.028809 1292.287842 97.991539 1493.978638 99.003479 5622.983398 99.080643 244576.734375 100.083885 16271.667969 100.111839 1415.888794 104.908974 972.77478 105.070145 1884.746704 106.254898 955.042053 107.086014 1549.671875 107.307533 1150.28418 109.101402 2202.905762 110.104988 3109.071045 111.080833 7169.584473 112.036415 1081.746338 112.533112 1017.639954 114.054977 3970.373779 116.07151 1050.708496 116.986336 1482.213501 117.038818 2213.84668 117.069489 1321.681763 119.086082 2290.570801 121.040924 12338.754883 122.019547 33839.292969 128.070953 1442.545288 128.107346 4865.425781 128.547028 1335.760986 129.039062 2021.404175 129.057007 1178.730713 129.091034 1363.17749 130.046356 10448.745117 130.546143 1395.451294 131.03154 3927.829834 131.085663 5400.856445 132.004333 9603.0625 133.040985 2021.871582 133.101242 5347.698242 134.049026 5790.388184 134.997421 1190.866821 137.05394 4470.571777 139.075333 1230.47583 141.554214 1624.740356 142.046463 16293.203125 142.548416 1780.64978 143.054474 15645.419922 146.060333 3917.455566 148.976746 910.100708 149.095596 1468.678833 149.940567 1355.405029 150.014771 56161.726562 151.017807 2352.685547 151.05188 13930.382812 152.059296 4025.202881 153.049194 1715.417358 153.554169 2022.059082 154.563065 1903.694458 156.102417 1343.418213 157.087234 2713.536133 157.099976 1074.853516 160.057434 5765.943848 168.019135 1533.843628 173.079056 8825.297852 173.132233 1682.959106 174.055389 1597.701904 174.07695 4720.337891 174.11348 4718.222656 175.059967 1066.32373 175.097351 7111.714355 175.11293 6498.909668 175.148743 3980.041992 177.335571 905.122925 185.050354 1007.968933 189.043793 4727.654785 END IONS BEGIN IONS TITLE=CCMSLIB00016338633 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C6:0 (delta mass:98.0736) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NCC(=O)O INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338633 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338633 SCANS=228 51.02364 4427.895996 51.982468 3986.375 53.002968 9019.994141 53.039276 6628.317383 55.018509 26911.666016 55.05492 88444.171875 56.050278 33172.484375 56.965546 26853.642578 57.034187 20630.974609 57.070541 27239.091797 58.065762 9655.4375 59.049767 31908.0625 60.045013 4485.273926 64.845955 3617.943848 65.03923 5386.205078 67.054749 44336.777344 68.050049 67876.265625 69.034203 8639.455078 69.053459 5553.099121 69.070419 147001.21875 70.029266 22432.621094 70.065704 22275.443359 70.073929 5406.807617 70.202461 28583.611328 71.03701 18494.269531 71.049767 8349.516602 71.08606 1169731.0 72.044899 440500.9375 72.081299 29038.009766 72.089355 65336.914062 72.462067 3952.577148 73.048164 10499.360352 73.065346 19424.164062 76.03978 1607947.0 77.039116 5966.11084 77.043098 28071.189453 79.05468 148929.5 80.050514 4488.765625 80.057915 7041.071777 81.034027 55151.941406 81.070305 121162.460938 82.065613 7275.918457 82.073654 5897.265137 83.049393 4823.849609 83.085762 20557.232422 84.044754 24326.265625 84.081299 29525.279297 85.028816 16890.894531 85.065025 8468.944336 86.060471 26008.525391 86.096779 122514.492188 87.044502 9568.666992 87.100182 9485.995117 88.03965 6733.682617 91.054543 248066.515625 92.057663 9407.288086 93.070305 19338.25 95.049377 21555.222656 95.085777 26528.025391 96.044586 20957.148438 97.02877 7973.040527 97.065186 9038.451172 98.096863 6782.032715 99.003525 6532.773926 99.043953 5327.768066 99.080711 639828.25 100.039528 15910.402344 100.076103 6172.545898 100.084175 37070.101562 101.046486 4887.330078 102.055206 9445.719727 103.054367 75970.71875 105.070061 1194586.375 106.065933 11054.119141 106.073288 96338.351562 106.515244 4007.004395 107.049217 69291.796875 108.080658 3596.439453 109.064766 10311.039062 109.101494 21237.994141 110.060577 7597.498047 110.096153 4279.121582 112.075867 17975.164062 113.059532 9000.853516 114.054924 27734.753906 115.039146 6169.973145 115.054153 40603.121094 116.062256 4307.899902 117.069962 90746.226562 118.065056 18725.960938 118.073059 6701.137695 118.797028 4596.375977 119.049034 5023.250488 119.085548 71661.359375 120.080612 7858.32666 120.088951 4941.974609 121.100723 4718.966309 122.019386 26396.384766 126.091713 44848.683594 127.095039 8465.506836 128.061691 36862.660156 128.070541 46518.589844 128.106995 55777.816406 128.143295 810930.625 129.069839 186386.34375 129.146805 63335.6875 130.049942 6524.868164 130.06488 91952.242188 130.073364 12394.80957 130.086243 8165.291504 131.04863 39583.664062 131.08551 62586.101562 132.003372 6739.912598 132.044037 6603.103516 132.065704 4033.509033 132.101746 17972.171875 133.064621 29199.167969 133.100739 36659.421875 137.059875 4683.950684 141.055389 4642.564941 142.077408 6152.14209 143.085541 4694.812012 144.080536 57543.230469 145.064926 52247.222656 145.100479 32780.5 146.060028 36159.582031 146.070114 5575.405273 146.095795 30224.363281 147.08075 31900.8125 147.116348 24072.115234 148.07486 5244.087891 150.014359 31920.794922 155.059601 7177.132812 156.066788 12285.125 156.080444 177016.234375 156.100494 6501.559082 156.400299 4199.323242 157.064682 31138.451172 157.084625 17240.835938 157.100739 25168.992188 158.05983 15931.736328 172.075043 10182.148438 172.096909 17856.625 172.132523 5425.799805 173.05925 29273.486328 173.095367 81950.867188 173.131668 26559.396484 174.054138 17842.380859 174.076553 25197.154297 174.090912 391880.21875 174.113052 21521.113281 174.126877 14007.810547 174.148438 27917.052734 175.038361 7812.402344 175.061356 9427.668945 175.074478 49840.671875 175.094528 34826.863281 175.11145 81858.109375 175.147873 29500.082031 176.070206 27608.042969 176.1436 5740.471191 END IONS BEGIN IONS TITLE=CCMSLIB00016338634 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C6:0 (delta mass:98.0738) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NCC(=O)O INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338634 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338634 SCANS=229 54.768291 667.8703 56.96553 1002.249634 60.056454 1446.570679 62.845821 717.264099 70.06588 3335.824707 71.085762 43342.644531 72.089546 2488.731445 74.494759 848.63501 76.035545 2777.674316 76.039482 62980.015625 77.043434 1965.426758 81.070511 936.806274 84.960289 1175.348022 86.006683 4480.557617 88.022018 2435.827393 98.985214 6769.489746 99.080498 26999.578125 106.992722 1037.646729 110.105461 1730.739624 110.702599 724.21698 116.07119 2182.139404 119.002678 958.39502 122.019325 6354.13916 123.537888 1257.491699 124.279861 695.971313 125.004059 8333.324219 128.018265 3875.04248 129.02153 985.526123 130.033051 1546.718506 132.013016 1260.679932 135.971313 890.218933 139.113495 880.076904 141.519867 1018.962708 147.96907 1262.435059 150.014557 8459.984375 150.523575 6313.470703 151.939651 3430.061523 153.015472 766.03125 154.702103 833.966248 158.094574 967.465942 170.973175 3398.328369 172.953598 1940.662598 173.082611 1137.450928 174.023224 1257.226807 174.093521 1558.868164 174.128601 1298.981812 175.121948 1618.989014 END IONS BEGIN IONS TITLE=CCMSLIB00016338635 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C6:0 (delta mass:98.0738) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NCC(=O)O INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338635 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338635 SCANS=230 55.015446 686.788574 55.01865 911.676147 55.055145 4724.355957 56.05032 1728.164307 56.965652 4081.550537 57.034233 1052.335938 57.070782 1495.315186 60.044971 2643.908203 60.056496 5507.131348 61.011303 830.325989 61.029308 828.577576 63.663624 893.234497 67.054947 1746.043823 68.050224 813.106873 68.45578 808.516479 69.033844 987.536621 69.070251 10885.649414 70.029419 1026.118286 70.065468 11574.262695 71.085869 94762.335938 72.081024 6158.342773 72.089195 8484.703125 75.434914 763.600952 76.039581 135182.8125 77.043571 4556.700684 79.054794 873.032227 81.034332 1096.679321 81.070045 7667.771484 82.065872 1484.782715 83.049858 1857.083496 83.086464 5274.818848 84.045189 3419.198486 84.080841 11656.967773 85.028938 1653.36499 86.09655 14819.605469 87.056252 4293.027344 88.022385 1445.575317 91.055161 4494.676758 93.070442 2909.435303 95.050224 995.83429 95.086357 3964.813232 96.045418 927.539001 96.081551 993.791626 97.029121 1302.198975 97.102119 1659.7948 98.060982 1006.770691 99.074699 3548.644043 99.080528 57675.507812 100.077812 1567.254272 100.084908 6485.086426 100.113083 3377.437744 103.587006 2014.404297 104.071465 1143.088867 105.070084 7164.637207 107.086678 1707.319214 109.101967 1305.709473 111.045013 1232.975586 112.07692 1741.53064 112.112373 787.566711 113.071815 1853.542358 114.055489 1145.329224 115.024452 936.073669 115.039902 3299.210449 115.087654 853.233887 116.071869 5329.477539 117.071068 1018.475525 118.066109 1767.155396 119.085907 8591.462891 120.082283 1616.940918 121.041809 1069.602417 121.10228 1262.81543 123.039421 1042.344116 125.003075 957.625916 128.05162 3758.221191 128.107468 6997.901367 129.040054 1286.414185 129.071732 3719.851318 129.102982 1356.86438 130.048294 5406.665527 130.066803 2080.605713 130.088303 1129.899536 130.098358 1527.371704 131.085953 9709.775391 131.12175 4208.455566 131.619324 1219.676147 132.103363 1362.781616 133.04213 993.603271 133.066864 1045.231689 133.101471 14515.171875 134.051224 1679.656128 134.061752 1236.219116 137.121094 1512.005981 137.601746 1277.012451 139.112915 1856.355225 142.048462 4191.411133 143.054642 6954.4375 145.10318 987.115479 146.060333 41103.359375 147.065384 4646.466797 147.082352 1381.093384 147.118652 4089.672607 148.077148 889.717651 150.016113 3762.246826 151.053772 5866.254883 151.622879 1334.291504 151.634155 1070.498779 152.126236 1233.584717 152.595535 1071.35022 156.067535 926.225464 156.103424 1185.387695 157.08902 979.8255 157.102524 2036.72876 158.081116 939.535339 158.094147 1267.303711 159.078827 4654.817383 173.097183 1614.666504 173.134048 4362.508301 174.056396 1887.992554 174.079147 3729.956299 174.115021 2073.665039 174.12915 1684.951538 175.063538 1184.408691 175.076981 1650.501953 175.114319 8356.519531 175.1259 4120.014648 175.150848 7930.055176 176.072067 1141.378784 176.14534 3511.234375 189.045685 1336.87439 END IONS BEGIN IONS TITLE=CCMSLIB00016338636 PEPMASS=174.116 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C3:0 (delta mass:56.0293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C8H15NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) INCHIAUX=ONFCFBRYSUZTJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338636 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338636 SCANS=231 54.34753 725.380249 55.052757 976.211853 55.055061 5937.733398 56.050335 3885.737305 56.965454 1090.435425 57.033958 9156.392578 57.07066 1726.418091 57.785194 838.035461 58.06567 8133.824219 60.041992 1280.526855 60.044827 38240.371094 60.056042 42576.007812 67.054672 1043.945923 68.0504 882.725403 68.787674 774.558716 69.034111 756.180725 69.070236 7410.095703 70.026093 789.686157 70.029594 4255.437988 70.061882 4999.925781 70.065384 93547.539062 71.04985 3458.875732 71.06913 1731.75769 72.07737 5824.730469 72.081001 104852.523438 73.084389 7904.220703 74.024712 826.638367 74.060768 2135.838379 75.026543 10261.416992 76.040657 838.127258 82.052795 911.835632 82.065544 1949.268677 83.049286 960.385559 84.044502 6310.409668 84.076279 4370.981445 84.080826 83518.40625 85.065315 1533.874146 85.084114 6344.34375 86.091621 4395.933594 86.096428 80414.101562 87.100586 4415.351562 88.022308 1330.290283 88.040131 1055.894775 90.055847 3662.554443 91.054726 1872.733521 95.086212 1785.501709 96.081467 1161.237427 97.076828 4479.806152 98.060944 5734.597168 98.096779 978.748047 99.092628 823.816223 100.076485 1223.443359 101.060669 1343.555664 102.055664 1163.533203 104.070808 8936.387695 106.993286 1340.650879 109.102272 962.024658 110.071342 13968.253906 111.069176 859.021851 112.076729 1211.750244 112.080284 1404.608643 112.087143 12408.418945 113.070885 7204.980957 114.056152 1332.181396 114.095924 1470.355347 114.102516 8899.139648 115.086678 23011.148438 116.06337 2293.53125 116.070702 38537.222656 118.086296 29266.308594 120.080971 7351.048828 122.020386 2130.462646 124.069588 1082.931396 125.004219 7584.350586 125.108749 1777.004761 127.087738 1289.918579 128.072739 1730.81604 128.108658 17082.791016 129.070892 1060.727173 129.093597 2946.838623 129.102371 50369.054688 130.06633 1431.652344 130.087997 8871.234375 130.099075 12534.037109 130.107147 4111.067871 132.082092 1296.212524 132.102127 14984.262695 138.067596 954.648987 140.083527 4059.585693 143.6008 1283.90564 146.061905 5996.262695 147.114838 5350.944336 148.077133 874.256958 150.015915 1945.247681 156.078613 1295.298706 156.104065 10513.870117 156.139984 1701.220459 157.108353 22047.376953 158.061325 1140.425049 158.092422 8917.517578 158.113541 1689.080078 159.076782 10433.538086 169.63504 919.372375 173.109512 1531.960449 174.057587 4345.735352 174.078506 2653.345215 174.093521 8593.647461 174.135269 35587.035156 175.076828 1436.607178 175.09845 1607.001587 175.11908 46602.746094 176.124298 974.063049 END IONS BEGIN IONS TITLE=CCMSLIB00016338637 PEPMASS=175.071 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Asparagine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12) INCHIAUX=HXFOXFJUNFFYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338637 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338637 SCANS=232 51.527382 4165.732422 60.045109 45121.847656 61.129436 4006.984131 64.008873 3952.632324 67.999367 4289.75293 69.201553 4203.228027 69.324776 3637.210205 70.029411 135089.015625 74.024323 28374.533203 78.588509 3845.732178 83.013382 6526.181152 84.138489 3973.811035 87.05275 7738.306641 87.055847 201506.0625 88.039864 458178.1875 90.657387 4027.417236 97.991867 11136.530273 98.024323 7029.765625 99.008293 19642.480469 99.644806 3869.381348 100.398262 4353.563477 101.023796 10889.219727 109.557877 4381.888672 115.050476 17865.271484 116.002243 8529.205078 116.034515 69121.109375 126.956009 8204.541016 129.066071 15418.662109 130.050095 320361.8125 131.974686 5213.910645 132.990875 8812.202148 133.060944 346868.21875 133.97467 35243.714844 140.034119 4249.812012 151.985413 6260.854004 156.99115 6861.829102 158.044952 568282.625 174.985291 6284.628906 175.001389 8878.536133 175.045761 37978.230469 175.071548 18809.759766 189.084763 3878.4729 END IONS BEGIN IONS TITLE=CCMSLIB00016338638 PEPMASS=176.055 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aspartic acid-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12) INCHIAUX=OTCCIMWXFLJLIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338638 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338638 SCANS=233 76.486664 1497.6698 77.531013 2472.897461 84.96064 4477.861816 85.397095 1429.46814 85.923531 1451.402466 88.039917 369282.53125 88.844849 1666.376465 97.008255 6155.395508 98.024612 4314.880371 99.008217 5925.841797 106.992371 13614.569336 114.537704 1933.991211 116.034584 114862.367188 116.971626 2147.921143 125.002831 13331.09082 130.050049 40253.457031 134.044968 326689.78125 137.192566 1672.196899 137.729187 1637.176636 142.698593 1767.178101 158.002853 5410.891113 158.044983 30290.568359 176.032791 1978.876831 176.054092 2444.838867 176.06749 3940.672363 END IONS BEGIN IONS TITLE=CCMSLIB00016338639 PEPMASS=176.055 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aspartic acid-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12) INCHIAUX=OTCCIMWXFLJLIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338639 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338639 SCANS=234 56.050327 96056.054688 58.995731 2521.413818 60.045269 21389.246094 60.056561 4397.052246 60.305363 1871.300903 63.63784 2281.784668 67.446167 1897.692139 70.029465 35064.710938 70.065865 59781.125 70.517601 1908.147827 71.069458 4519.016113 72.044914 4275.646484 74.024376 160948.109375 74.060707 28519.158203 78.997894 2731.360352 84.045334 2214.590576 85.029243 2127.663086 86.043724 1911.821655 88.039909 330109.03125 88.593018 2152.723145 91.141335 2126.948486 96.044884 4366.241699 97.008179 6244.026367 99.008072 6391.48877 102.055412 180433.84375 103.406487 1993.424316 104.217491 2175.083008 106.992355 4688.761719 113.07132 31955.476562 114.055336 3370.542969 115.086945 6558.510742 116.034554 79835.3125 116.071068 4636.649414 125.002853 11577.125 130.050064 62646.183594 130.065445 4925.659668 131.018509 3403.615479 131.081711 9006.893555 131.601456 1985.701538 132.065628 2655.150146 133.00766 2677.349609 134.044891 256142.828125 158.002899 3062.676758 158.045029 27087.179688 159.076553 45910.441406 176.056061 5082.95166 176.126801 3257.282959 177.087173 14420.623047 END IONS BEGIN IONS TITLE=CCMSLIB00016338640 PEPMASS=176.055 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aspartic acid-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12) INCHIAUX=OTCCIMWXFLJLIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338640 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338640 SCANS=235 51.624969 350.922729 51.625145 609.670959 51.62532 678.36792 51.625496 499.727783 51.625671 213.912689 52.855213 264.793762 52.855396 492.565155 52.855579 608.736938 52.855759 512.890442 52.855942 259.321594 55.01746 195.936478 55.017654 580.493469 55.017849 1163.852661 55.01804 1676.643188 55.018234 1770.183228 55.018429 1351.778931 55.01862 702.233521 55.018814 211.222717 56.852089 260.080627 56.852291 506.457703 56.852497 618.182312 56.852699 525.239807 56.852901 295.923065 60.043701 330.212402 60.043922 1006.601624 60.044144 2699.99292 60.044361 4563.403809 60.044582 5765.734375 60.044804 4378.037598 60.045025 2450.074707 60.045246 563.15094 69.870354 384.42038 69.870636 618.239075 69.870911 721.743713 69.871185 645.194397 69.871468 435.391144 70.009888 288.855957 70.010162 598.767822 70.010437 766.84552 70.010719 656.216248 70.010994 346.001495 70.027687 314.896881 70.027969 1418.701538 70.028244 4480.996094 70.028526 7770.305176 70.028801 10171.038086 70.029076 7892.51416 70.029358 4546.697754 70.029633 1386.854004 70.029915 213.963257 70.064087 310.6315 70.064369 1081.799683 70.064644 2639.495117 70.064926 4387.321777 70.065201 5093.865234 70.065483 3475.916748 70.065758 1684.04187 70.066032 205.264908 71.012291 524.8974 71.012573 889.317139 71.012863 968.307861 71.013145 694.764526 71.013428 278.923401 73.02771 488.959961 73.028008 784.783142 73.028297 884.509949 73.028595 711.193115 73.028893 379.02478 74.021858 787.128662 74.022156 1502.175659 74.022461 3973.950928 74.022766 12597.398438 74.023064 33172.300781 74.023369 55609.84375 74.023666 68376.046875 74.023972 50605.386719 74.024277 28384.119141 74.024574 8248.167969 74.024879 1603.673828 74.025177 717.936279 76.03833 293.056946 76.038651 862.652588 76.038963 1490.216797 76.039276 1724.500977 76.039589 1378.601074 76.039902 725.518738 76.040222 224.402084 84.042976 274.688751 84.043343 1014.044983 84.043709 3148.622803 84.044067 5467.031738 84.044434 7112.294434 84.0448 5400.258301 84.045166 3007.690918 84.045532 770.036377 84.045898 104.386993 88.036583 422.328033 88.03698 1475.962402 88.037369 2264.754639 88.037758 5434.335938 88.038155 16891.101562 88.038544 45235.59375 88.03894 75958.9375 88.03933 94432.3125 88.039719 70636.179688 88.040115 40070.28125 88.040504 12060.28418 88.040894 2442.794189 88.04129 525.907715 93.882729 327.636719 93.883163 621.110535 93.883591 819.449097 93.884026 797.972839 93.884453 562.710022 96.418259 371.497559 96.418709 631.385193 96.419159 739.504333 96.419609 619.609009 96.420059 350.287445 97.188896 423.432861 97.189346 704.131592 97.189804 807.175415 97.190254 640.573914 97.190712 307.887054 98.022568 294.152405 98.023026 700.2677 98.023491 1040.775879 98.023949 1093.320557 98.024406 827.471008 98.024872 431.127441 98.433014 404.354431 98.433479 649.145508 98.433937 746.248047 98.434402 643.934814 98.434868 415.147766 99.006096 503.579559 99.006561 1750.825317 99.007027 3216.698486 99.007492 4410.967285 99.007965 3615.801025 99.00843 2068.152588 99.008896 634.09314 99.009361 311.621704 101.021568 482.524475 101.022049 1413.722046 101.02253 3400.88208 101.02301 5564.107422 101.023491 6190.01123 101.023972 4178.208008 101.024452 2051.679688 101.024933 455.771149 112.037437 560.508179 112.037994 2455.577393 112.038559 4729.841797 112.039124 6843.789062 112.039688 6010.14209 112.040245 3620.97168 112.04081 1422.064453 112.041374 245.079956 113.069786 404.159088 113.070358 775.122253 113.07093 912.409668 113.071503 704.513916 113.072067 328.169739 113.564117 364.019043 113.564697 695.07373 113.565269 900.316101 113.565842 830.572449 113.566414 518.835754 116.031372 352.710419 116.031967 1245.952026 116.032555 4752.247559 116.03315 11242.90625 116.033745 18310.417969 116.034332 20323.248047 116.034927 13848.888672 116.035522 7126.130371 116.03611 1929.302368 116.036705 503.877655 117.18206 557.509644 117.182663 830.193604 117.183258 874.390869 117.183861 662.340271 117.184464 342.959442 124.037712 342.539673 124.038368 671.133667 124.039024 916.393982 124.03968 932.573181 124.040337 722.447815 124.040993 410.850861 130.046997 327.163696 130.047699 1732.580566 130.048401 5552.989258 130.049103 9660.712891 130.04982 12644.431641 130.050522 9821.114258 130.051224 5680.755371 130.051926 1750.871582 130.052628 296.284302 134.040863 1405.352417 134.041595 2410.275391 134.042328 7362.033203 134.04306 23636.382812 134.043793 44561.300781 134.04454 64680.246094 134.045273 58291.582031 134.046005 35851.152344 134.046738 15129.677734 134.047485 3660.904297 134.048218 974.266479 134.050339 1079.427856 147.576157 471.401398 147.577011 750.955261 147.57785 847.818665 147.578705 703.926697 147.579559 411.721252 158.040848 210.69603 158.041794 1196.667603 158.04274 3967.556152 158.043671 7013.999023 158.044617 9390.50293 158.045563 7558.66748 158.046509 4396.930176 158.04744 1486.308716 158.048386 138.356918 159.772614 420.31723 159.773575 712.547974 159.774521 880.144836 159.775482 832.598022 159.776443 600.201172 176.052414 269.533569 176.053528 770.764954 176.054626 1249.336304 176.05574 1354.892212 176.056839 1019.450012 176.057953 509.984955 184.995972 356.375397 184.997162 665.876831 184.998352 801.367004 184.999557 704.449646 185.000748 467.544678 190.192307 379.283081 190.193542 732.843811 190.194794 933.667175 190.19603 841.045837 190.197281 519.793701 190.605957 366.95105 190.607193 669.511841 190.608444 819.315979 190.609695 705.613098 190.610947 403.142548 191.264084 466.499298 191.265335 745.030579 191.266602 831.642639 191.267853 668.724731 191.269104 369.53656 END IONS BEGIN IONS TITLE=CCMSLIB00016338641 PEPMASS=176.055 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aspartic acid-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12) INCHIAUX=OTCCIMWXFLJLIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338641 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338641 SCANS=236 51.20665 1293.464966 53.172222 1359.12561 53.524174 1219.304199 60.044724 3326.478516 60.294319 1346.609985 65.411209 1396.747192 68.609352 1329.33667 70.028915 11990.458984 70.065361 6784.555176 73.028625 2350.609619 74.023689 88315.8125 78.997253 2134.20752 85.02874 1516.052246 88.039322 186875.78125 88.844131 1547.933228 97.007812 8376.647461 99.007591 1678.210815 106.992119 6675.17041 113.070885 1539.446167 113.383263 1566.862793 116.034264 46603.632812 125.002541 18290.759766 129.216797 1541.718018 130.007706 2636.69043 130.049896 15710.674805 130.085831 2424.659424 134.044754 130379.0625 134.770416 1567.182983 148.018738 2643.507812 158.002594 2991.818848 158.044815 9298.300781 159.076218 2426.415039 176.128601 13401.948242 END IONS BEGIN IONS TITLE=CCMSLIB00016338642 PEPMASS=176.055 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aspartic acid-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12) INCHIAUX=OTCCIMWXFLJLIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338642 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338642 SCANS=237 52.682255 1268.396729 58.392429 1436.004028 60.044682 1934.26416 60.081261 1984.278809 64.693169 1444.932495 65.862625 1270.723022 66.249634 3025.748535 70.028801 2716.974365 70.065315 2416.869873 73.028557 5818.836426 74.023651 47250.933594 74.027672 2335.12207 78.16021 1239.597778 78.997169 5426.736328 88.039322 88519.585938 96.783173 1315.620605 97.007652 7904.047363 99.007744 1454.529053 106.991898 9905.264648 110.619415 1562.954346 116.034149 24359.158203 120.023407 1764.007202 125.00238 24632.794922 130.008514 2312.012207 130.05011 8141.330566 134.044724 65510.441406 148.018661 2790.515137 158.002838 6501.583984 158.044998 6910.493164 159.076126 1829.860352 166.029449 1454.247314 176.014038 1872.000122 176.106384 2422.005371 176.128174 27218.875 END IONS BEGIN IONS TITLE=CCMSLIB00016338643 PEPMASS=176.055 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aspartic acid-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12) INCHIAUX=OTCCIMWXFLJLIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338643 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338643 SCANS=238 50.201748 1392.9552 60.044636 6338.959961 60.081196 2408.767822 70.028717 11776.776367 70.065201 2123.258789 72.025688 1303.799316 73.028458 2554.648193 73.974625 1371.912354 74.023643 75460.617188 88.039291 165471.6875 91.666618 1460.976196 97.007492 7637.778809 99.007599 2421.040283 106.991638 9006.321289 107.811485 1481.98291 113.070702 3139.166992 115.724297 1424.744385 116.034286 34647.859375 117.055168 1446.894653 125.002449 16055.791992 129.013107 1550.501343 130.007172 1654.26709 130.049835 11610.888672 134.044724 101015.28125 147.967514 1464.034302 148.018402 1870.575073 152.93808 1497.55249 153.014465 1745.646484 158.002213 2971.498535 158.044495 7933.974609 159.077454 1539.451172 176.013794 1949.160278 176.127869 19610.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338644 PEPMASS=176.055 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aspartic acid-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12) INCHIAUX=OTCCIMWXFLJLIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338644 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338644 SCANS=239 60.04464 1886.633301 65.102234 1468.860229 65.457428 4197.568359 65.460983 3305.112061 70.028732 6334.134277 70.064651 1517.327026 73.028435 2958.002686 74.023697 41652.738281 78.997032 2950.532715 88.039307 94076.515625 95.388519 1445.159912 97.007774 16066.961914 97.928741 2606.975586 106.991982 12545.396484 113.071365 1524.069946 116.034286 26705.232422 120.023788 1587.963379 125.002487 27361.744141 130.008011 6803.358887 130.049622 6682.758789 134.044678 54814.175781 138.169586 1331.485107 148.018387 6552.754883 149.001343 1359.216675 158.002686 6120.82959 158.04509 6580.899414 176.013489 1551.906372 176.128067 20435.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016338645 PEPMASS=176.055 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aspartic acid-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12) INCHIAUX=OTCCIMWXFLJLIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338645 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338645 SCANS=240 50.225697 1016.651978 56.050316 4244.245605 56.362728 1065.619751 57.034344 8696.915039 60.043732 2351.316895 60.045189 42344.863281 60.046734 2170.735107 60.056412 22937.925781 61.02914 1049.682373 62.214573 2255.940674 62.216091 2610.332031 67.018517 1557.746948 69.034203 5434.877441 70.029457 146808.703125 70.063843 2123.732422 70.065849 84901.570312 70.067795 3102.649414 71.032806 5239.809082 71.049721 1180.760132 71.069168 4292.322266 72.081535 2947.779541 73.029144 2452.072754 74.019943 3138.139893 74.024338 400298.40625 74.030106 1395.527954 74.060661 1999.775391 74.097054 3389.713623 75.027664 9813.291016 76.028641 1233.928467 83.013405 3124.180664 84.044922 9092.8125 85.029007 21999.666016 86.060516 3229.174316 86.990265 2075.086426 87.044594 7111.064453 88.022202 1808.692993 88.034172 11141.634766 88.0355 5301.741699 88.039856 1499730.25 88.04435 9036.62793 88.045479 10345.87793 88.047241 3799.97168 88.048485 1377.438965 88.061813 1338.658936 89.00605 1114.974365 89.034439 1503.308838 89.036995 7429.4375 89.043213 60349.40625 89.045418 1354.999146 90.043999 2848.30835 94.628487 1309.32019 95.013252 89538.054688 96.016457 1434.697144 97.02877 6641.431152 97.076317 3136.489746 98.024147 14379.504883 98.060341 6021.420898 99.008095 17940.916016 99.04467 1623.482178 100.011299 1408.290405 100.022049 13203.291016 102.03759 4123.424316 106.992203 3794.791016 107.950951 1235.575806 111.008095 3597.382812 112.021904 18291.275391 112.076042 3617.770752 112.087166 2057.514404 113.023697 8146.286621 113.071266 65216.902344 113.964088 2270.79248 114.037682 1929.17981 114.05526 13277.704102 114.074608 3565.288574 115.086922 18330.126953 116.0345 468619.375 116.042946 3709.419678 116.070877 33812.445312 116.090042 1721.246216 117.031685 2631.018799 117.037796 22799.255859 117.074219 1740.178955 122.043678 1662.935791 125.002571 3332.185303 126.055107 1529.094849 128.950912 3927.013672 129.018326 9405.542969 130.032288 39955.609375 130.050018 177284.25 130.086456 5766.04541 130.097626 10825.803711 130.123016 1438.526123 130.556931 4413.089355 131.019272 6133.157227 131.035614 1966.656738 131.053406 13094.960938 131.100647 1247.029785 131.974625 1545.654541 132.011581 1865.223755 132.065399 2067.22583 133.008011 1883.768799 133.097137 1496.499146 134.022491 1487.944214 134.031342 3257.785889 134.034332 9801.180664 134.036423 8398.456055 134.044876 1413986.5 134.053162 4875.09375 134.055511 9635.946289 134.058594 3910.091553 134.064392 2156.373291 135.003372 2554.032227 135.042465 3842.384277 135.048141 71010.1875 136.048752 6286.798828 140.034363 2762.425537 140.070618 2150.917236 141.01828 15121.757812 141.065872 2545.463867 146.027161 7895.858887 148.976837 1580.128906 149.012451 1395.861938 149.023285 1861.762451 153.013763 6145.413574 154.94165 4915.614746 157.108597 2429.412598 158.00238 1951.034424 158.020401 2048.859863 158.027115 54265.621094 158.044815 130657.179688 158.092575 6302.606934 158.098328 1123.283081 159.013565 1660.308838 159.03064 5754.466797 159.048187 10377.304688 159.076431 96498.351562 159.083282 2766.454346 160.048996 1559.008789 160.079834 4112.728027 171.939606 1328.673584 172.952347 13429.65332 175.070816 1247.419922 175.119095 23243.259766 176.03775 11954.857422 176.055252 14489.293945 176.091858 2714.893311 176.102997 3347.650391 176.122101 1803.957275 176.997192 1533.881714 177.025528 1214.260498 177.040466 1981.777344 189.571289 1614.910034 190.962448 2247.869873 END IONS BEGIN IONS TITLE=CCMSLIB00016338646 PEPMASS=176.055 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aspartic acid-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12) INCHIAUX=OTCCIMWXFLJLIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338646 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338646 SCANS=241 56.050388 50204.460938 56.965652 3273.97876 60.045345 7416.539551 60.056442 2145.756592 69.171623 3144.967285 70.029572 16737.050781 70.065994 30754.748047 71.069138 2576.701904 74.024467 77368.695312 74.060699 12625.910156 80.816284 1920.996948 86.993759 2654.238037 88.040009 149331.53125 91.598808 1998.313477 97.008545 7207.543457 99.008537 3619.847412 102.055511 86704.0 106.99263 7568.581543 110.624283 1724.393066 113.071381 13986.977539 115.087303 4889.494629 116.03463 33313.011719 116.071053 2577.073242 125.002869 14213.441406 130.050095 31768.435547 131.019333 11296.495117 131.081818 3601.780518 134.045044 108573.765625 140.929947 2077.47168 146.650848 1803.497314 158.003006 4619.565918 158.044907 14578.008789 158.118011 2060.514648 159.015106 3105.117188 159.076843 19134.773438 176.056183 3289.435303 176.12915 4445.805176 177.024551 3896.996338 177.087234 6526.154297 END IONS BEGIN IONS TITLE=CCMSLIB00016338647 PEPMASS=176.056 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aspartic acid-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12) INCHIAUX=OTCCIMWXFLJLIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338647 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338647 SCANS=242 56.050415 114140.210938 56.96545 1879.564697 60.045334 17133.142578 60.05645 2628.667969 68.755745 3574.581787 70.029633 39976.230469 70.065971 56265.027344 71.069321 4142.166016 72.045296 3332.796875 73.095108 1940.919067 74.024506 146167.28125 74.060829 24422.115234 75.686928 2017.917969 85.029228 2525.945557 87.932343 2429.793457 88.040054 353815.0 88.146233 3021.226318 97.008507 2385.162109 98.024239 3680.216553 99.008392 5025.749512 102.055557 182027.078125 106.99279 3749.512207 113.071434 30332.445312 114.055496 5878.024414 115.087227 5704.18457 116.034714 78171.304688 116.071571 4366.881348 125.003143 8799.800781 128.071091 3300.249756 130.050186 60058.554688 130.064896 4020.279785 130.086594 2426.773438 131.019409 8280.701172 131.081543 12169.548828 132.065933 4705.507812 133.008377 1973.976562 133.842178 2705.180176 134.045105 264347.6875 134.243591 2252.172363 142.060989 2518.880859 148.096649 2711.245361 158.045212 25113.929688 158.081726 2819.102295 159.076675 46833.734375 160.060699 5272.737305 176.055344 4856.017578 176.070953 2579.962646 176.090714 2525.164551 176.982483 2133.598633 177.024612 3115.432129 177.087006 15048.922852 END IONS BEGIN IONS TITLE=CCMSLIB00016338648 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C3:0 (delta mass:56.0262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C7H13NO4/c1-3-5(10)8-6(4(2)9)7(11)12/h4,6,9H,3H2,1-2H3,(H,8,10)(H,11,12)/t4-,6+/m1/s1 INCHIAUX=QFOCOCXUVILHJA-XINAWCOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338648 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338648 SCANS=243 51.687725 2388.187012 52.636318 2546.664551 55.018326 6339.686035 55.054703 27077.09375 55.233475 2799.883057 56.049934 367240.28125 56.965225 404570.59375 57.033936 181201.046875 57.053333 4729.578613 57.516964 2693.04248 58.065533 7725.092285 58.961224 3549.343506 58.995365 15776.139648 59.04958 21828.794922 60.044792 5276.29834 60.056046 128737.367188 60.08107 3841.390869 60.957935 4758.673828 61.011036 3297.646973 61.02874 6583.833984 61.03986 3151.780518 62.060249 2867.544434 68.982483 3556.675537 69.033775 23535.037109 69.290024 3775.918701 70.065392 756454.9375 70.980095 3326.224854 71.049438 59159.480469 71.068649 33007.386719 72.044579 6798.182129 72.081024 656704.5 73.028687 21069.908203 73.084389 59426.175781 74.023872 2752228.0 74.060242 734816.3125 74.975533 14656.379883 75.027084 50934.628906 75.044365 5353.382812 75.06369 12720.418945 76.039482 3113.858398 76.853218 3126.295166 80.255943 2787.127197 80.710182 2687.663086 81.033745 7653.726074 82.53614 3110.286621 83.049446 13479.330078 84.015121 3354.053955 84.044464 772409.375 84.080894 67358.320312 84.954643 6844.580078 84.959747 187712.6875 85.028465 111308.132812 85.047882 19056.474609 85.083946 3312.425049 85.96331 5854.222168 86.059708 6282.359863 86.096329 6920.709473 86.989929 3833.649658 87.026375 31696.716797 87.044136 58817.078125 88.039185 19799.925781 88.075691 143868.53125 88.99044 5752.919922 89.059753 5134.986816 89.079475 4893.06543 90.014908 5486.219238 90.055023 6794.84082 91.022758 17721.746094 92.949219 3349.85791 95.025185 4565.295898 95.049438 4161.12793 97.022682 5393.097168 97.028481 7305.385742 98.059914 43665.601562 98.975327 80151.507812 99.044044 76444.59375 100.0476 4122.430664 100.075554 6590.562988 100.990982 117986.632812 101.023224 18914.146484 101.059586 19371.214844 101.994049 3911.636475 102.054932 1339317.0 102.970177 26269.5625 103.023209 16245.242188 103.040092 3079.701904 103.058174 27930.121094 104.030571 88870.164062 104.052605 17253.314453 104.070755 6643.220703 105.020676 5111.748535 107.000725 7535.94043 108.015144 3047.531982 109.028221 4938.906738 109.52002 4236.214844 110.012154 4971.539551 110.975334 45408.992188 111.020302 26599.378906 111.044052 3855.676025 111.978569 3697.119141 112.027939 6800.285156 112.039337 17412.041016 112.075592 43561.117188 112.086845 16055.876953 112.11161 4813.680664 112.970749 3894.327148 112.991158 38397.0 113.008331 19057.050781 113.035851 76214.390625 113.059387 4639.643066 114.015732 3826.476318 114.025543 6044.03125 114.054855 19270.074219 114.715675 3519.555908 115.006638 4212.22168 115.086632 6025.388672 116.07058 1244071.875 116.985924 50650.996094 117.020119 5287.128418 117.038284 21792.224609 117.054436 14097.850586 117.073845 46751.941406 118.086189 320337.0 119.001656 55482.171875 119.018021 17447.28125 119.089989 35742.101562 119.991158 21185.525391 120.025635 32448.738281 120.065483 663118.1875 120.980797 3980.983398 121.068619 14298.865234 121.520271 4094.729248 122.012268 4004.425293 122.575462 5265.086426 125.002434 3257.091797 125.018448 4784.388184 126.007729 3542.600098 126.025375 7297.558105 126.043312 20832.359375 126.054794 5490.553711 126.541824 4713.42334 127.049706 4911.94873 128.022858 5670.04834 128.521378 4769.73877 128.985825 72079.273438 128.996368 19892.857422 129.102188 314098.84375 129.989777 6529.473633 130.04982 262099.34375 130.068512 32668.865234 130.086365 364113.40625 130.097153 49471.859375 130.10582 42041.261719 130.122559 121233.640625 131.001678 176586.03125 131.018677 164315.703125 131.033447 38342.550781 131.089661 14325.94043 132.998749 3381.300049 133.016693 18779.873047 133.033646 13254.549805 133.988739 4354.734375 134.04454 4710.52002 134.081146 61858.613281 134.995865 23093.816406 135.004654 6436.21582 137.997559 6070.138672 138.026245 3717.544189 139.007004 33145.640625 139.508896 4598.983887 140.070862 30254.75 140.080231 3764.030273 140.986282 12475.411133 142.004013 4152.017578 142.038742 3657.582031 143.002243 13003.773438 145.016983 8019.991699 145.03389 13284.34375 146.995773 78686.320312 147.032242 15436.40918 147.050079 14740.170898 148.0 12945.806641 148.012833 70837.015625 148.513794 16343.213867 149.012161 418559.71875 149.029297 37381.871094 151.028214 4982.58252 153.014511 6632.235352 154.034729 77830.953125 156.001617 7429.418945 156.980728 45902.667969 157.018311 6087.189453 157.107132 6866.821777 157.98436 15885.56543 158.060867 4069.242432 158.0811 87650.015625 158.092743 32474.318359 158.117935 30906.742188 158.129044 4726.560547 158.995987 35154.914062 159.014374 34438.589844 159.032089 6157.610352 159.052536 21899.291016 159.065308 43677.453125 159.095703 4588.099121 160.993591 5627.821777 161.011887 14066.290039 162.010406 16268.74707 162.112122 4980.973145 162.990967 14399.858398 163.009232 12968.107422 163.027756 19195.207031 165.007111 67837.375 166.010056 7888.295898 167.022705 83076.695312 172.028824 3837.506592 172.0439 10063.208984 173.012787 6652.344727 174.991333 281259.9375 175.027435 7909.422852 175.044525 7791.686035 175.083786 19867.208984 175.119293 120710.9375 175.994843 96810.476562 176.044296 4114.680176 176.074081 15747.185547 176.092041 136191.453125 176.106827 13801.125 176.129227 35619.007812 176.985779 4610.092773 176.995209 5393.587402 177.007248 43134.703125 177.024429 66189.5625 177.065811 509252.0625 179.021469 5363.976074 183.017029 16557.068359 187.002563 12776.46582 189.043533 5821.544922 191.024078 4587.376465 193.001923 195833.3125 194.005234 65208.371094 195.001709 5056.352051 195.019196 4452.345215 195.03508 4511.634766 END IONS BEGIN IONS TITLE=CCMSLIB00016338649 PEPMASS=176.107 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C3:1 (delta mass:54.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=C=CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C11H13NO/c1-2-11(13)12-9-8-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,12,13) INCHIAUX=YMRDXPCIIDUQFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338649 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338649 SCANS=244 79.054619 11413.932617 80.049889 1586.776367 81.069885 977.958862 84.044922 1538.868408 85.052475 1358.703491 91.054321 46618.34375 94.065323 1216.943848 95.049438 1512.449219 96.044342 1512.844238 98.060081 11509.619141 103.054436 10798.360352 105.033722 4271.322754 105.070023 803868.0 106.065308 4377.393066 106.073296 6466.54541 107.06012 1548.407471 107.085739 1667.216675 108.080666 1206.72644 110.059715 1463.168091 115.054047 1296.800293 116.062454 1050.360352 117.057358 1260.776611 117.070099 30104.685547 120.081024 11732.783203 122.096542 296485.15625 129.069931 5737.913086 130.064987 3926.890869 131.049072 5566.09375 131.085739 51115.640625 132.080414 5153.441406 133.052597 1143.296875 133.064743 3771.37915 133.087082 969.735046 133.101013 974.481201 134.060059 9443.99707 134.070099 1784.565674 134.09671 11972.505859 135.080444 1941.865234 141.069977 1349.411255 143.07338 4084.472412 145.065002 17173.916016 147.067963 7055.269531 148.075928 11236.787109 148.112167 16062.095703 149.107498 1553.885742 158.060928 1391.021484 158.096863 18388.162109 159.080612 35219.347656 159.093231 1561.734741 159.116455 2134.751465 161.083771 14321.527344 174.091919 1298.137329 176.070663 26832.427734 176.10701 1000043.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016338650 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C3:0 (delta mass:56.027) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCc1ccccc1 INCHI=InChI=1S/C11H15NO/c1-2-11(13)12-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,12,13) INCHIAUX=IABUULYQQIHCIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338650 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338650 SCANS=245 77.039207 41737.558594 79.05513 181678.671875 91.055077 24652.542969 91.37368 14974.291992 95.049759 70209.15625 100.076317 14714.541992 103.055008 169149.578125 105.070587 15866476.0 106.065956 10901.495117 118.065567 30888.814453 119.086327 110782.804688 120.045105 18594.621094 120.080894 16074.270508 121.089401 74158.226562 122.097031 8535773.0 130.065796 10935.352539 132.044983 17583.361328 132.073105 12231.859375 132.081024 43470.894531 136.076233 99720.84375 136.112579 498764.03125 137.096542 56246.933594 144.049805 16107.286133 146.09697 29766.605469 160.076431 191696.671875 160.112381 19040.224609 178.032608 38012.84375 178.08963 53983.253906 178.123245 2195066.5 END IONS BEGIN IONS TITLE=CCMSLIB00016338651 PEPMASS=180.1 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0087) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338651 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338651 SCANS=246 80.528694 1668.690674 85.02903 4126.959473 86.060661 9578.999023 89.060799 2742.358643 91.054787 3287.587158 93.070381 9786.46875 94.065559 126183.15625 95.049561 20757.894531 101.607964 2482.739746 103.054436 4177.545898 110.060295 13686.929688 112.075943 173846.71875 120.044472 9842.323242 120.080933 34664.816406 121.064941 487403.125 126.089874 2195.936523 134.096237 17051.757812 136.075638 31149.003906 138.054962 20843.890625 138.091263 116038.203125 144.081375 2814.505371 152.070541 4239.922852 152.106796 8823.038086 162.055176 26311.558594 162.091217 467891.875 163.122864 8173.26709 180.02153 3448.580811 180.065857 104553.226562 180.101654 242445.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016338652 PEPMASS=180.1 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0087) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338652 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338652 SCANS=247 79.203773 0.0 79.204445 0.0 79.205116 0.0 80.046211 0.0 80.04689 0.0 80.047569 0.0 80.050285 2470.172363 80.052986 0.0 80.053665 0.0 80.054344 0.0 84.076591 0.0 84.077324 0.0 84.078056 0.0 84.080978 2381.376465 84.083893 0.0 84.084625 0.0 84.085358 0.0 86.056015 0.0 86.056778 0.0 86.057533 0.0 86.060562 2813.060059 86.064346 0.0 86.065102 0.0 86.065865 0.0 86.092377 0.0 86.093132 0.0 86.093895 0.0 86.096924 3341.171143 86.100784 0.0 86.10154 0.0 86.102303 0.0 91.046631 0.0 91.047455 0.0 91.048279 0.0 91.054871 29570.197266 91.059662 0.0 91.060486 0.0 91.06131 0.0 93.062859 0.0 93.063705 0.0 93.06456 0.0 93.070526 51138.066406 93.075661 0.0 93.076508 0.0 93.077362 0.0 95.043205 0.0 95.044083 0.0 95.04496 0.0 95.049355 11572.311523 95.054459 0.0 95.055336 0.0 95.056213 0.0 103.046822 0.0 103.047813 0.0 103.048805 0.0 103.054764 27470.8125 103.060829 0.0 103.061821 0.0 103.06282 0.0 105.063499 0.0 105.064522 0.0 105.065544 0.0 105.069626 2695.470459 105.073708 0.0 105.074722 0.0 105.075745 0.0 107.043114 0.0 107.044167 0.0 107.045219 0.0 107.049416 2307.186768 107.053612 0.0 107.054657 0.0 107.05571 0.0 109.069489 0.0 109.070564 0.0 109.071648 0.0 109.075974 2972.6875 109.080261 0.0 109.081337 0.0 109.08242 0.0 114.962952 0.0 114.964119 0.0 114.965294 0.0 114.971138 5192.324219 114.976959 0.0 114.978127 0.0 114.979294 0.0 120.035583 0.0 120.036827 0.0 120.038078 0.0 120.044312 8460.02832 120.050552 0.0 120.051796 0.0 120.053047 0.0 120.073013 0.0 120.074265 0.0 120.075508 0.0 120.080498 3104.056152 120.086739 0.0 120.087982 0.0 120.089233 0.0 121.034744 0.0 121.036011 0.0 121.03727 0.0 121.038536 0.0 121.039795 0.0 121.041061 0.0 121.04232 0.0 121.043587 0.0 121.044846 0.0 121.04612 0.0 121.047386 0.0 121.048645 0.0 121.049911 0.0 121.051178 0.0 121.052437 0.0 121.065071 2504542.0 121.077698 0.0 121.078964 0.0 121.080223 0.0 121.08149 0.0 121.082756 0.0 121.084015 0.0 121.085281 0.0 121.08651 0.0 121.087776 0.0 121.089035 0.0 121.090302 0.0 127.515854 0.0 127.51722 0.0 127.518585 0.0 127.524048 2127.386963 127.529503 0.0 127.530869 0.0 127.532234 0.0 128.977463 0.0 128.978851 0.0 128.98024 0.0 128.985809 3803.95166 128.992722 0.0 128.99411 0.0 128.995499 0.0 134.085938 0.0 134.087402 0.0 134.088882 0.0 134.096237 4576.024414 134.103592 0.0 134.105057 0.0 134.106537 0.0 138.046402 0.0 138.047943 0.0 138.049469 0.0 138.05101 0.0 138.052551 0.0 138.054092 0.0 138.055634 0.0 138.057175 0.0 138.058701 0.0 138.060242 0.0 138.061783 0.0 138.063324 0.0 138.064865 0.0 138.074097 0.0 138.075638 0.0 138.077179 0.0 138.091034 204572.125 138.100266 4623.432617 138.106461 0.0 138.108002 0.0 138.109543 0.0 138.111084 0.0 142.990921 0.0 142.992538 0.0 142.994171 0.0 143.002274 3291.10376 143.008789 0.0 143.010406 0.0 143.012039 0.0 152.058258 0.0 152.060028 0.0 152.061813 0.0 152.068924 2371.217773 152.076019 0.0 152.077805 0.0 152.07959 0.0 154.990173 0.0 154.992004 0.0 154.993835 0.0 155.002975 3310.329834 155.010193 0.0 155.012024 0.0 155.013855 0.0 157.000748 0.0 157.002609 0.0 157.004471 0.0 157.017532 87038.03125 157.030762 0.0 157.032623 0.0 157.0345 0.0 162.041641 0.0 162.043594 0.0 162.045547 0.0 162.055328 3992.764648 162.063156 0.0 162.065125 0.0 162.067078 0.0 162.078827 0.0 162.08078 0.0 162.082733 0.0 162.090561 3488.834229 162.098465 0.0 162.100418 0.0 162.102371 0.0 165.053131 0.0 165.055145 0.0 165.057159 0.0 165.065201 3338.520996 165.075241 0.0 165.077255 0.0 165.079269 0.0 169.081787 0.0 169.083878 0.0 169.085953 0.0 169.09639 5249.704102 169.106888 0.0 169.108963 0.0 169.111053 0.0 173.884537 0.0 173.886719 0.0 173.888885 0.0 173.897583 2200.066895 173.906265 0.0 173.908447 0.0 173.910614 0.0 180.025848 0.0 180.028137 0.0 180.030426 0.0 180.032715 0.0 180.035019 0.0 180.037308 0.0 180.039597 0.0 180.041885 0.0 180.044174 0.0 180.046463 0.0 180.048767 0.0 180.051056 0.0 180.053345 0.0 180.064804 0.0 180.067093 0.0 180.069382 0.0 180.071686 0.0 180.085434 300007.40625 180.101486 154481.359375 180.112946 7828.006348 180.122116 0.0 180.124405 0.0 180.126694 0.0 180.128998 0.0 180.138168 13122.469727 180.158813 10416.292969 180.170273 0.0 180.172577 0.0 180.174866 0.0 202.015121 0.0 202.017853 0.0 202.020569 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338653 PEPMASS=180.1 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0087) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338653 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338653 SCANS=248 80.049934 1881.120972 84.08091 2293.360596 86.096985 3506.75415 108.04464 8818.412109 109.449432 1834.316406 120.186188 1954.677124 121.064941 125206.09375 125.551895 9350.478516 129.102371 3142.387207 134.059921 12776.782227 137.059708 3827.393311 138.055084 9387.899414 138.091339 13972.679688 146.06514 2033.18811 152.070709 17825.449219 152.107864 2477.434814 162.054993 4621.189941 180.064941 28535.365234 180.099976 62291.386719 180.138504 2697.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016338654 PEPMASS=180.1 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0087) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338654 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338654 SCANS=249 55.935097 1414.729614 60.045082 1532.725952 61.008411 1308.732178 61.011341 27778.375 64.359421 11228.474609 64.363106 3301.111084 72.937439 5112.756836 75.945145 1272.750488 79.021591 6591.976562 79.054817 1379.13623 84.960159 35408.3125 91.054497 5652.291016 93.070175 28917.191406 95.049225 1538.918701 101.86673 1177.36438 101.95005 11530.036133 102.970375 1827.101685 103.054451 6367.412598 105.070343 3136.789795 107.085892 5384.901855 109.065117 1585.693115 109.101181 1741.422485 121.064911 809023.25 122.068268 41648.117188 122.076469 2295.245117 122.940636 5361.321777 133.101334 1832.777588 134.956848 2759.650391 135.080429 2908.618652 135.117264 1666.952026 135.957474 12037.054688 136.95192 11020.260742 137.060089 2010.427246 138.033691 2078.026123 138.09137 30905.548828 139.000595 5894.114746 150.950378 1783.137207 151.951294 10345.71875 152.951553 20477.71875 153.967453 1751.503052 154.963943 2613.297607 155.974319 2052.596191 156.974899 16438.679688 157.010895 69738.390625 161.095779 1673.766479 162.973557 7830.015137 163.112106 1376.950073 170.961868 5310.686035 174.984787 87152.390625 179.032959 1615.203613 179.063873 6962.27002 179.106445 5138.828125 180.037872 1620.781128 180.064087 1306.319214 180.101761 8261.637695 180.982986 4398.794922 181.085922 5463.827148 181.122009 1951.488647 END IONS BEGIN IONS TITLE=CCMSLIB00016338655 PEPMASS=180.101 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.01) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338655 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338655 SCANS=250 53.039059 1149.854492 53.975582 1130.807251 56.965191 24443.554688 56.967697 1456.974365 57.070381 1913.580688 59.049633 1181.613525 60.044846 10320.677734 65.677834 1042.223022 67.054604 1244.375244 69.033913 6717.050781 69.070183 1553.465698 70.065498 7351.010254 70.942101 1665.228149 71.049118 1233.990845 72.081078 7346.776855 73.028687 2591.27832 73.065048 24665.759766 74.068527 1634.199829 77.038712 1756.796021 77.322029 1102.742188 79.054527 4734.289551 80.049675 2455.187744 81.033676 4667.732422 81.069862 1865.890869 82.065239 1893.049683 83.04937 2041.375732 84.080757 11449.444336 84.959785 79783.960938 85.028534 2783.408447 86.06057 1392.72644 86.09642 5755.789551 87.044113 1291.442871 88.952568 7688.37793 89.059769 14417.333984 91.054131 13487.017578 93.06987 26605.828125 94.041092 11718.793945 94.065102 2010.046753 95.043556 1276.088379 95.049217 26465.128906 95.085403 1303.491089 96.044373 1451.182007 96.080574 2017.839722 97.065239 1385.515015 98.060287 1672.557373 98.975098 1719.93457 99.044212 1774.156494 99.973343 1199.976318 100.023972 1498.14624 102.970238 16266.685547 103.054039 9734.618164 103.326302 1034.261475 105.033516 560680.0 106.029541 1754.429565 106.036865 26802.351562 106.065315 12950.110352 107.049118 4627.391113 107.085426 1249.088745 108.044342 64393.480469 108.749008 1154.607422 110.060036 2836.950439 111.04425 1826.199951 111.968323 34365.300781 112.075722 9938.958008 114.223732 1233.013916 116.985847 2594.809814 117.090996 6907.626953 117.120796 1097.144165 119.085495 1137.983521 120.045151 1547.127319 120.071983 2088.337891 120.080627 36731.460938 120.98069 7225.892578 121.064781 666244.0 121.101013 40135.992188 122.060043 3686.323486 122.067955 35901.097656 122.096138 4922.837891 122.104218 2134.109619 123.080055 6943.05127 124.075676 1676.756592 125.986465 1415.096558 126.044861 1279.237671 129.978989 11899.194336 134.060059 30747.037109 134.09639 108308.296875 134.996155 4766.418945 135.080338 1473.695068 135.090469 1395.217407 135.100037 2600.017334 136.05098 1335.846558 136.112106 9413.225586 137.058823 1266.883545 138.055115 2326.007568 138.091232 49268.554688 139.075409 1244.13562 139.085526 1375.478638 139.095306 1664.157715 139.963013 7835.859375 143.996582 2224.237061 145.057739 1782.127808 146.556137 1135.69873 149.012451 1424.226807 152.070648 49626.988281 152.952515 2477.548584 153.004761 2130.180176 153.07518 1727.908325 156.565552 1494.37793 156.974304 7811.189453 157.006729 1821.12085 157.017685 5847.854004 157.973862 7089.759766 160.004654 2343.181152 161.107269 2135.63916 161.958054 10811.823242 162.006882 1513.195679 162.091354 25207.976562 162.12767 7588.234863 162.457275 1379.317505 162.957138 4728.42041 162.973953 2765.56665 163.037888 1688.939331 163.074829 1353.932495 164.106903 2314.021729 165.570724 2096.57373 166.012985 2133.248535 167.948257 1487.85144 167.966354 1470.163696 168.466934 2268.607422 170.963715 1741.157104 173.073746 1631.19873 174.984879 78624.40625 175.02739 12071.479492 175.985153 2591.768799 176.954193 2719.738037 176.971863 1190.301147 176.988113 1470.72229 177.951828 2513.228027 179.066116 1453.497559 179.117569 11430.711914 179.154175 6182.118652 179.986893 1520.088623 180.065643 15543.916016 180.101974 59213.203125 180.138168 167191.71875 180.983307 2839.728516 181.048599 4597.402832 181.070404 8085.361816 181.084305 2324.479736 181.096985 4592.884766 181.132889 9237.791016 181.141205 5260.697754 187.507935 1873.014282 193.037277 2565.865479 END IONS BEGIN IONS TITLE=CCMSLIB00016338656 PEPMASS=180.101 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0101) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338656 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338656 SCANS=251 53.038937 7950.165039 54.103233 4429.004395 56.965065 514300.46875 60.044662 9337.735352 77.038803 7224.358887 77.765114 4697.023926 86.060211 21736.611328 89.539787 5196.735352 91.053947 49867.046875 93.069778 133025.109375 95.04921 11160.354492 97.991226 475622.4375 103.053909 39253.042969 111.96843 8583.325195 113.041634 6969.623535 113.963776 12465.467773 115.023972 6924.254883 115.544388 47587.296875 116.001907 78236.890625 116.971916 7897.833496 121.064697 10086090.0 121.538361 4662.803223 122.068108 21137.498047 124.549538 26975.878906 133.0345 37321.484375 134.035477 22343.939453 138.039597 20217.160156 138.091232 1129040.25 139.924118 27094.507812 146.066742 4754.541504 155.975357 5977.291016 156.050354 63515.976562 157.051834 9291.68457 179.064911 12457.731445 180.101639 523301.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016338657 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0102) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338657 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338657 SCANS=252 51.023563 1303.056519 53.039116 1246.566772 55.018227 3331.865723 56.96516 7036.288086 59.591705 1249.838745 60.044533 10634.091797 62.478134 1155.707886 65.038795 2703.795654 70.065392 1259.640015 74.095955 1798.873535 74.306938 1348.358276 77.038383 11779.493164 79.054192 1842.814087 80.049561 7555.828125 81.033394 2302.426758 84.959419 1437.970825 85.028542 3101.998047 86.059669 7304.878418 86.096786 2025.009399 87.044159 1658.562988 91.053719 80276.234375 92.049133 2412.105713 93.057594 5386.844727 93.069519 232667.609375 94.065331 1419640.375 95.04911 84573.6875 97.028236 2177.876709 103.053612 101614.257812 105.033653 2045.584595 105.045105 13270.907227 106.065292 3536.943115 107.049149 6108.950684 109.075729 2218.929443 110.060333 11655.573242 110.072281 3221.319092 113.034645 2278.40625 118.065155 9601.074219 120.044044 40967.714844 121.06469 3658217.25 122.067825 2509.053955 124.075134 1896.782715 127.038765 1599.125732 132.044312 9215.501953 134.06041 29118.945312 134.095703 18668.234375 135.091095 9596.504883 136.074951 149074.140625 138.055145 116939.3125 138.065948 3343.950684 138.09053 184690.46875 139.038956 1750.164429 150.055344 2636.928223 152.070007 7390.861328 152.105591 3707.159424 161.607254 3289.658936 162.054413 141259.140625 162.091614 2644.551758 163.086655 3266.241943 163.122208 2301.622559 164.029083 1502.993896 174.984634 5693.790527 177.053482 2136.929932 180.021957 15206.03418 180.065613 446314.6875 180.101456 88512.429688 180.136749 8508.121094 180.152802 6382.921875 181.09671 17252.558594 187.969437 1648.966675 END IONS BEGIN IONS TITLE=CCMSLIB00016338658 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0102) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338658 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338658 SCANS=253 53.072685 698.843872 54.704338 647.027283 56.965157 3755.156738 60.206161 691.005554 60.287292 844.079529 81.879532 885.513367 101.431389 882.109375 116.97184 1978.624146 121.064545 18039.285156 133.221497 890.996643 138.091934 1110.954956 155.975189 1078.571045 179.064438 1273.735107 189.139496 961.55542 196.901016 972.563232 END IONS BEGIN IONS TITLE=CCMSLIB00016338659 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0102) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338659 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338659 SCANS=254 77.038597 6190.955078 79.05423 6732.056152 80.049416 7189.385742 81.033234 4737.66748 82.065086 1665.427856 84.044296 2354.248047 84.080803 20197.132812 85.028336 12846.486328 86.060226 9879.530273 91.054054 63923.777344 93.069748 146939.765625 94.064804 1864.009155 95.048927 16330.355469 96.044121 5433.874512 97.028084 6040.897949 98.060097 2390.019775 103.054001 75938.1875 105.069633 1331.016968 106.065041 19909.144531 107.048897 1278.071777 108.044205 40145.320312 108.080658 1300.859863 109.028198 7033.756836 110.059654 4922.356934 112.075417 11022.561523 117.054108 4515.205078 120.080498 5732.01123 121.06456 3823512.25 122.059975 8720.623047 124.039116 6510.997559 124.075546 4823.354492 126.054909 2231.076172 127.038879 9832.701172 134.059769 51679.75 134.079376 2304.576416 134.095673 7690.024902 135.043396 2099.114258 135.079773 1555.9198 136.038864 1776.678955 136.075256 6706.111328 138.054764 4935.331055 138.091064 292435.5625 144.065231 2357.583008 145.04921 4820.949707 147.042908 1472.452026 148.04718 11632.168945 149.078873 4932.419434 150.05513 1779.107544 152.070282 65473.65625 152.106155 9654.886719 162.041183 2189.132568 162.054672 61594.347656 162.07663 2522.096924 162.091034 43988.023438 162.127045 1918.745728 163.074738 2248.506104 177.053604 1087.81958 180.030304 6555.604004 180.065445 114767.273438 180.101456 321175.59375 180.119812 15816.083984 END IONS BEGIN IONS TITLE=CCMSLIB00016338660 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338660 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338660 SCANS=255 53.667324 728.736145 56.965149 6181.325684 59.339092 730.846802 91.11628 717.116821 91.316292 787.968628 97.991394 4001.187988 98.188919 788.428345 116.001839 1243.012085 116.971878 4866.711914 121.064629 31420.169922 122.067848 1157.765015 133.440979 928.396545 138.091583 1622.856934 140.068588 918.560913 179.063675 1557.85791 180.065552 1158.21582 END IONS BEGIN IONS TITLE=CCMSLIB00016338661 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338661 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338661 SCANS=256 79.203758 0.0 79.20443 0.0 79.205093 0.0 83.655518 0.0 83.656242 0.0 83.656967 0.0 83.659874 2062.287354 83.662743 0.0 83.663467 0.0 83.664192 0.0 89.43177 0.0 89.432571 0.0 89.433372 0.0 89.436584 1882.832153 89.439781 0.0 89.44059 0.0 89.441391 0.0 91.04818 0.0 91.049004 0.0 91.049828 0.0 91.054771 8643.689453 91.058891 0.0 91.059715 0.0 91.060539 0.0 91.107536 0.0 91.10836 0.0 91.109192 0.0 91.113312 12526.760742 91.118256 0.0 91.11908 0.0 91.119904 0.0 92.872437 0.0 92.873283 0.0 92.874138 0.0 92.877533 1930.452271 92.881058 0.0 92.881905 0.0 92.882759 0.0 93.063881 0.0 93.064735 0.0 93.065582 0.0 93.070694 16142.977539 93.074806 0.0 93.075661 0.0 93.076515 0.0 95.044083 0.0 95.04496 0.0 95.045837 0.0 95.049355 2503.731445 95.053703 0.0 95.054588 0.0 95.055466 0.0 103.046951 0.0 103.047943 0.0 103.048935 0.0 103.054893 9226.914062 103.059814 0.0 103.060806 0.0 103.061798 0.0 109.978401 0.0 109.9795 0.0 109.980591 0.0 109.98497 1745.838623 109.989342 0.0 109.99044 0.0 109.991531 0.0 110.053925 0.0 110.055023 0.0 110.056122 0.0 110.060501 2250.397461 110.064865 0.0 110.065964 0.0 110.067062 0.0 112.067719 0.0 112.06884 0.0 112.069969 0.0 112.075592 7819.258301 112.082298 0.0 112.083427 0.0 112.084549 0.0 120.073013 0.0 120.074265 0.0 120.075508 0.0 120.080505 1812.048096 120.085495 0.0 120.086746 0.0 120.08799 0.0 121.048645 0.0 121.049911 0.0 121.05117 0.0 121.052437 0.0 121.065071 648572.0 121.076439 0.0 121.077698 0.0 121.078964 0.0 121.080231 0.0 121.08149 0.0 121.082756 0.0 121.084023 0.0 121.085281 0.0 121.086494 0.0 121.087761 0.0 121.089027 0.0 121.090286 0.0 130.10466 0.0 130.106064 0.0 130.107483 0.0 130.113113 2071.697266 130.118729 0.0 130.120132 0.0 130.121536 0.0 133.113342 0.0 133.114807 0.0 133.116257 0.0 133.12355 9987.325195 133.132278 0.0 133.133743 0.0 133.135193 0.0 134.087402 0.0 134.088882 0.0 134.090347 0.0 134.096252 1916.968018 134.102127 0.0 134.103592 0.0 134.105072 0.0 137.039612 0.0 137.041138 0.0 137.042664 0.0 137.050262 2404.377197 137.056244 0.0 137.05777 0.0 137.059296 0.0 138.077072 0.0 138.078613 0.0 138.080154 0.0 138.090927 77081.5625 138.103348 0.0 138.104874 0.0 138.106415 0.0 138.111038 0.0 138.112579 0.0 138.11412 0.0 138.12027 2369.803467 138.126465 0.0 138.128006 0.0 138.129547 0.0 162.074844 0.0 162.076797 0.0 162.078751 0.0 162.0905 32846.914062 162.104324 0.0 162.106277 0.0 162.108246 0.0 168.035599 0.0 168.037659 0.0 168.039734 0.0 168.048004 2849.401367 168.058319 0.0 168.060394 0.0 168.062454 0.0 169.044266 0.0 169.046341 0.0 169.048431 0.0 169.056763 2525.122803 169.065155 0.0 169.067245 0.0 169.069321 0.0 180.002945 0.0 180.005234 0.0 180.007523 0.0 180.021271 12509.344727 180.03273 0.0 180.035019 0.0 180.037308 0.0 180.048767 0.0 180.051056 0.0 180.053345 0.0 180.067093 7422.560059 180.080856 15197.939453 180.101486 54377.148438 180.116898 0.0 180.119202 0.0 180.12149 0.0 180.123779 0.0 180.137543 15155.487305 180.151306 0.0 180.153595 0.0 180.155884 0.0 202.014496 0.0 202.017227 0.0 202.019943 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338662 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338662 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338662 SCANS=257 50.341328 1037.722046 55.01836 1422.314697 55.054741 4422.936035 56.049992 9275.088867 56.965263 18744.765625 57.033913 1186.762695 57.969406 1136.956299 58.065624 2229.25415 60.04483 26518.982422 61.029007 2044.637939 67.054565 1826.968262 68.049873 2700.111328 69.033821 10202.220703 69.070221 19120.53125 70.06543 93168.46875 70.942169 5892.338867 71.049568 2110.407959 71.068916 6568.742188 72.044655 34430.882812 72.081032 17366.423828 73.028648 2206.824951 74.060226 1471.499756 74.686707 1099.242065 75.082901 1224.953979 77.038422 1247.221069 78.937225 1007.225586 79.018089 1848.906006 79.054527 7689.866699 79.488014 1165.895386 80.04969 6690.321777 81.033714 6363.105469 81.070061 4909.510742 82.065201 2421.667969 83.049271 1564.530273 84.044487 36783.121094 84.080887 224798.015625 84.959763 16196.046875 85.028496 15253.216797 85.084167 20063.554688 86.060188 2699.145264 86.096489 136138.40625 87.099709 11225.035156 88.952454 4962.421875 89.719658 1162.256714 91.054161 21224.96875 93.069862 48501.519531 94.065079 1625.800781 95.049171 12762.070312 95.085693 2902.58252 96.044502 10119.711914 97.023224 1434.546143 97.028618 11894.679688 97.064217 1231.334961 97.991379 1735.130615 98.059944 12095.376953 98.974922 2116.022949 99.04425 1670.617432 101.107452 16946.105469 103.054184 16177.40625 105.069633 1783.971924 106.065231 17333.246094 107.04937 1751.041382 108.044365 86284.546875 109.028374 2770.43042 109.06488 1180.116821 110.059914 5161.371094 111.020309 6341.726074 111.968346 54331.960938 112.075676 24909.011719 114.05497 4894.266113 115.039589 1937.071655 116.070549 56196.96875 116.985977 6118.345703 117.073898 2325.010742 119.085617 1762.12146 120.025574 2051.069336 120.080681 25660.376953 121.064796 1371467.5 121.100868 28211.552734 122.06076 2613.503418 122.068039 57204.015625 122.096695 2168.057373 123.080376 2769.730713 124.039246 2389.727295 124.075638 2455.36084 125.059273 1834.425171 126.055222 12879.746094 127.038948 7344.859863 128.996185 2366.210205 129.102203 82693.734375 129.978821 23385.869141 130.065308 4872.472168 130.08638 12317.046875 130.105759 9782.803711 133.075287 1339.067017 134.060043 31378.001953 134.096481 5570.885742 134.996307 2963.418457 135.044037 2803.539062 135.063766 1834.979858 136.112091 5571.987305 138.054993 2260.731445 138.091354 92953.921875 139.085907 2004.822266 139.09523 2357.35791 139.962875 10123.764648 140.070374 2720.619629 144.065582 21094.228516 144.077835 1697.821045 145.048828 1684.821655 145.068222 1248.683105 146.047638 1462.296265 146.128738 2638.862061 147.112885 20474.523438 148.116699 1271.710693 152.070633 69152.609375 152.106995 2955.403076 153.054459 1470.391113 153.074127 2194.732178 153.101974 1447.412964 156.973862 2979.823242 157.017029 2385.987793 157.974457 10477.158203 157.990646 1119.625122 161.106918 1823.169189 161.132629 1467.911621 162.076157 48046.898438 162.091354 39790.070312 162.126724 2260.190674 163.038849 2364.833252 163.07753 1511.416992 163.12291 2245.579346 164.070938 2416.442139 166.013763 2831.275879 168.049362 1570.274414 168.550171 1307.500366 174.970169 2509.866455 174.985001 65040.957031 175.027725 5792.783691 175.984268 2553.014648 177.055878 1396.420166 179.117554 6072.175781 179.141754 3834.68042 179.15593 8248.308594 180.065933 22318.929688 180.08757 3934.941162 180.101746 84662.609375 180.137299 28099.681641 181.049088 7912.817871 181.070953 7568.151367 181.096054 2262.865723 181.106003 1618.23584 181.131989 9706.87793 189.042511 1957.148438 198.001953 2012.7229 END IONS BEGIN IONS TITLE=CCMSLIB00016338663 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338663 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338663 SCANS=258 55.340916 848.585327 56.411003 811.157654 60.044693 850.16449 62.779377 791.940674 71.146126 850.254456 93.069603 1137.255859 121.064705 67032.484375 137.059296 980.202576 138.091187 26332.607422 139.527023 932.645325 148.047195 1143.973999 152.042664 2577.943115 165.055145 1367.418213 174.984711 1902.04126 180.065308 1812.014893 180.102127 3824.726562 180.138336 1518.572021 END IONS BEGIN IONS TITLE=CCMSLIB00016338664 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338664 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338664 SCANS=259 77.039291 5327.278809 79.054825 26160.169922 80.049988 17613.785156 81.034172 12027.558594 81.07045 18897.947266 82.065681 1582.946289 83.049698 6690.746094 83.086128 5474.730469 83.971603 1217.495605 84.04509 2157.172852 84.081238 22505.626953 84.960159 2021.378174 85.02903 4994.666992 85.076599 1367.393921 85.169838 1168.962646 86.060593 11386.560547 86.096939 44004.382812 87.04464 2538.650146 91.0215 2669.413574 91.054665 46753.769531 92.058334 2250.134277 93.070305 110310.125 94.065643 8042.09082 94.073822 8797.228516 94.562897 1235.204712 95.012863 1244.341675 95.049461 29317.453125 95.060585 5085.616211 95.086136 10486.25293 96.044762 1355.029175 97.029015 6788.93457 97.065193 9757.339844 97.070671 2499.666748 97.10183 2040.586914 98.060608 2503.755127 98.096954 2267.599121 99.019913 1350.945435 99.044724 2311.598145 101.060524 1538.034668 103.054497 40661.222656 104.05722 1222.230469 105.033813 63186.378906 105.045319 2459.578613 105.070175 15752.311523 105.694382 1288.607178 106.037346 5203.040039 106.065666 1719.999268 106.073746 1020.051514 107.04953 21563.359375 107.085678 20418.835938 108.045029 8317.53418 108.081291 2056.287598 108.995445 8367.460938 109.02919 1257.032471 109.065308 5292.536621 109.076126 5824.357422 109.101517 6315.286133 110.060272 1852.207153 110.071564 10537.972656 110.096977 1232.181396 111.0439 2063.034668 111.080757 7182.205078 111.968651 22008.515625 112.075897 1475.624634 112.087036 2022.648682 112.112091 1733.615845 112.744751 1208.776489 112.967339 1632.845215 113.963478 1699.023682 114.091476 4336.074219 114.102852 4659.699707 116.002571 1141.220093 116.966385 8833.865234 116.986237 1679.771851 117.070137 10541.94043 119.049377 5400.566895 119.085533 7902.102539 120.052574 4673.791016 120.081078 5761.625 120.089485 1638.701782 120.110229 1411.917603 121.064934 2766526.25 121.10083 49762.625 122.068207 293033.78125 122.096397 5311.209961 122.1045 2506.874512 123.044868 8006.611328 123.070946 7484.576172 123.080696 4959.640625 123.091774 1315.428711 124.075653 2865.183105 124.112534 1879.447998 125.059685 4954.159668 125.069771 1163.181641 125.095901 10467.02832 127.006653 1471.270264 128.106735 1611.453003 129.979141 11438.823242 131.12915 1923.582153 131.973923 1166.885254 133.064774 1801.211792 133.101105 2357.0354 134.059631 2041.217041 134.096344 4236.558594 135.044312 12952.063477 135.08046 34036.621094 135.116394 12832.143555 136.006363 7069.841309 136.050797 2786.875 136.075531 16936.242188 136.111984 121556.0625 137.059891 5672.61084 137.096207 2465.609619 137.115662 6038.620117 137.549911 1536.158569 138.091278 242383.96875 138.986069 1524.349854 139.038589 2696.213135 139.075348 4779.40625 139.08609 6073.708496 139.0952 22871.367188 139.111221 3994.006836 139.963364 4494.690918 139.981735 24072.195312 145.05632 2244.070068 145.101044 5454.73291 146.054642 5025.532227 147.043365 1896.083984 151.075516 1899.446655 152.107162 2391.365723 153.054092 6547.539551 153.065979 1364.931519 153.090347 10402.915039 153.138504 31517.966797 154.050491 2087.843262 154.062439 1195.028198 154.085602 2077.425293 156.113312 2061.412598 156.565231 1799.926636 156.974106 1612.374268 157.947968 2572.636719 157.973877 7705.430664 157.992554 2465.502441 158.974579 2784.045166 159.054337 4674.674316 161.095886 1678.938599 161.130646 2265.407471 162.054321 1709.74707 162.09108 2563.065674 162.127716 1563.710938 163.038544 4414.459473 163.075012 14348.586914 163.086838 2233.684814 163.111282 14550.413086 163.123123 7669.615723 164.070038 5429.580566 164.10643 9616.416016 165.054138 2593.506592 174.98465 26020.410156 175.027695 7529.790527 176.98056 22376.394531 177.054794 4363.229492 179.067017 1643.392334 179.082321 1704.293579 179.10585 2039.47583 179.12793 9930.820312 179.153915 14503.352539 180.065475 10174.601562 180.101379 140772.734375 180.136398 19079.458984 180.149689 2679.903564 180.17337 1980.684326 181.047791 9241.417969 181.060547 5050.866211 181.072647 4327.16748 181.085327 19974.917969 181.104187 12569.635742 181.133423 51850.472656 181.15683 2015.97229 182.011414 2262.577881 182.079727 15526.893555 182.115341 13847.716797 182.152649 9186.671875 182.190552 2537.787598 193.038239 1675.123779 194.991318 7792.571777 199.996857 1852.261963 END IONS BEGIN IONS TITLE=CCMSLIB00016338665 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338665 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338665 SCANS=260 70.062904 560.989929 70.065758 6964.791504 71.049767 802.283936 79.054756 1890.533081 80.049927 2973.997314 81.033928 1714.457642 82.06572 965.400513 83.049728 1829.935181 84.044121 761.048767 84.081238 3904.002686 85.028931 739.368286 91.054604 3023.181641 93.070412 4920.940918 94.06543 2749.645508 95.049736 3435.037598 96.081024 773.445618 98.060036 695.667664 103.054703 3767.356689 106.065651 5781.667969 106.072655 947.512634 108.038177 1336.118652 108.044823 16084.461914 108.080994 2120.188721 109.028656 3202.867676 109.08873 896.855835 110.060051 2679.846924 110.247467 700.832397 111.04422 2567.453369 112.075821 3918.5625 114.956284 690.507629 116.97171 1024.944946 117.979538 1242.389282 118.065346 745.223877 119.072998 842.886047 120.045151 921.695679 120.081093 7532.266602 121.065041 77837.679688 122.060234 637.646118 123.054901 2211.486084 124.038963 937.590271 124.076294 1549.875854 134.059921 6960.792969 134.09642 9172.233398 135.044281 1276.217407 136.075455 1723.737427 137.083389 1918.27002 138.054474 1748.700806 138.064056 869.367371 138.082626 958.628906 138.091431 9788.615234 138.100967 1312.654907 152.070251 11192.242188 152.081635 2919.379883 152.106888 6506.206543 155.974976 1088.332031 156.975266 993.133545 162.054413 1786.861328 162.091232 19654.103516 164.450989 677.299377 174.984741 2813.611572 180.063202 6589.65625 180.076813 3643.029785 180.101501 39738.566406 180.112961 1656.642212 180.137756 2909.717529 END IONS BEGIN IONS TITLE=CCMSLIB00016338666 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338666 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338666 SCANS=261 51.46339 751.304199 52.852654 735.754639 54.742809 876.750244 56.965187 3933.524902 67.43116 873.550476 88.801193 775.164978 90.230186 1020.927124 116.971954 1575.274414 121.06459 30974.275391 121.894798 914.424805 138.092636 1005.761108 140.0681 1133.56897 179.06337 1864.882568 180.065155 1175.19812 187.524155 897.02832 191.328964 929.703613 END IONS BEGIN IONS TITLE=CCMSLIB00016338667 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338667 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338667 SCANS=262 50.26849 719.353882 54.131084 757.850403 56.965279 4358.781738 57.105003 681.339355 62.108459 945.088928 64.427612 831.648438 84.585777 897.240723 93.206596 921.695251 97.991364 1465.088379 116.972038 4284.415527 121.064537 20768.914062 122.067909 1043.603149 138.091309 1232.396118 139.929092 912.122986 179.063904 1241.425537 180.066025 1610.880981 185.221909 1057.914673 END IONS BEGIN IONS TITLE=CCMSLIB00016338668 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338668 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338668 SCANS=263 56.965179 5146.836914 68.684395 858.751892 75.112427 759.906006 91.018906 863.836853 116.00145 1300.123291 116.971977 1864.814575 121.064568 32849.792969 138.091293 3413.240234 140.068069 1233.178589 154.289658 849.301392 174.98317 930.297729 179.064011 1239.98938 179.154617 959.685791 180.101379 1179.99292 END IONS BEGIN IONS TITLE=CCMSLIB00016338669 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338669 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338669 SCANS=264 51.02586 660.012268 56.965157 4716.647461 65.310585 748.317993 68.887878 849.351257 70.355888 827.78479 93.069733 812.645081 95.033203 840.430603 95.923553 804.69696 97.991432 1533.715576 111.894424 832.282776 116.001556 1517.189453 116.267815 898.211853 116.97168 1025.080444 121.064514 22920.716797 128.651123 850.132629 138.091675 1593.758789 140.067749 998.063782 179.1521 1280.711304 180.066086 1666.57312 180.101761 1556.984985 END IONS BEGIN IONS TITLE=CCMSLIB00016338670 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338670 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338670 SCANS=265 56.965332 4389.115723 59.45322 745.375793 61.316574 792.530762 65.125481 745.661743 77.011894 728.771606 116.971939 3932.987793 121.064552 29261.271484 121.07283 1326.280151 138.091415 1194.923096 142.172348 924.88208 143.930679 969.417297 172.717346 860.371704 179.063904 2029.079224 180.066727 1225.498047 END IONS BEGIN IONS TITLE=CCMSLIB00016338671 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338671 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338671 SCANS=266 51.209106 738.662781 55.966255 715.283569 56.390717 743.568115 56.965141 10327.831055 72.301826 790.680054 73.077187 784.122742 87.504784 919.96698 88.81012 793.097778 91.795502 895.207092 97.991302 1602.644165 104.201279 824.074158 114.872734 927.892151 116.001869 1094.046875 116.971771 4307.19873 120.624756 980.725647 121.064545 27112.634766 122.067963 1260.483887 122.096512 1057.019043 136.756241 757.199036 138.090591 1306.438965 146.814819 813.40332 153.174194 955.032776 180.065826 1465.148926 180.101822 1513.30542 END IONS BEGIN IONS TITLE=CCMSLIB00016338672 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338672 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338672 SCANS=267 50.435318 664.735474 56.965168 3694.094238 69.351562 840.515808 97.991005 1159.07666 116.971657 4603.05957 121.064621 32466.203125 121.197495 985.51178 128.878006 948.030762 138.091568 1599.647095 149.156418 1000.831787 150.570404 1041.071045 180.066208 1285.26355 END IONS BEGIN IONS TITLE=CCMSLIB00016338673 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338673 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338673 SCANS=268 54.031414 1487.867432 56.964802 8457.672852 57.069984 1731.196655 59.049084 9043.574219 59.137436 1686.709717 61.822327 1878.57959 67.05378 1625.264526 70.941643 10138.084961 71.929695 1999.128296 73.02787 2578.133789 79.054039 3087.123291 83.772911 1780.440674 84.959679 7415.684082 85.027916 3210.447021 89.059639 16182.941406 91.054031 1852.561523 93.069916 17884.494141 95.048569 2974.110352 95.973305 26028.841797 98.961205 4974.047852 98.975662 2336.90332 99.969284 2934.810059 105.033249 26695.654297 107.070015 4606.691406 107.085312 2642.324951 109.101456 2567.592041 110.395432 1947.038696 111.043633 2322.312012 111.968147 79462.90625 111.976089 2634.395264 113.963356 2692.948486 116.963272 4845.605957 117.979561 2353.273193 118.978836 4065.15332 119.085098 4670.455566 120.422791 2807.509033 121.06456 462146.15625 122.067924 34608.160156 123.043816 4784.812988 125.983833 2939.993652 135.043732 1967.703491 137.964005 2887.153809 138.091217 21155.449219 139.038788 3787.377197 139.962997 32573.439453 139.987701 2960.003906 143.959061 3379.217285 147.043686 19154.851562 148.046768 8559.873047 149.023163 4881.019531 161.059418 3192.117188 161.095901 3278.258301 163.039276 2653.069824 163.075363 2579.539062 163.111877 2493.185791 165.791931 1885.622192 179.069092 2866.467285 179.105606 4221.814941 180.079102 8149.17334 180.102448 11943.40918 181.04921 2999.302246 181.064178 3044.655273 181.085373 4970.620117 181.122284 9093.395508 END IONS BEGIN IONS TITLE=CCMSLIB00016338674 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338674 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338674 SCANS=269 52.49081 681.723572 54.627777 821.819763 56.965206 1777.289917 67.090858 783.26123 89.866074 898.234192 91.469109 847.657349 97.991203 1188.63562 107.713074 1023.477051 110.141487 855.284119 111.897194 953.141541 116.001595 1158.756226 116.971756 2003.854858 121.064484 18185.121094 138.090912 1243.988892 140.067398 1306.444336 155.974228 914.033203 179.063446 1363.876221 END IONS BEGIN IONS TITLE=CCMSLIB00016338675 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338675 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338675 SCANS=270 56.965168 1941.713013 57.771091 695.285828 76.752579 842.912476 93.069901 1111.933472 93.636185 1046.505371 109.904778 939.076477 114.639091 955.051636 116.971802 1249.031494 121.064598 18991.611328 122.958733 817.231934 138.090942 1267.47876 144.073227 941.195312 154.46431 1047.50354 179.063446 3582.512695 180.100647 1002.317932 192.097549 878.044434 195.231201 945.184387 END IONS BEGIN IONS TITLE=CCMSLIB00016338676 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338676 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338676 SCANS=271 56.965191 13382.25 59.049522 1462.356812 60.044796 6533.710449 61.613033 950.068604 67.054382 1507.840088 68.99559 941.053284 69.033836 1430.948608 69.070244 1695.470703 70.065208 1085.323853 70.208473 1040.093262 73.558556 1210.3927 77.038635 2186.527588 79.054405 1594.604858 81.069672 1630.177246 84.959724 85611.804688 86.060081 5118.700684 88.952721 10037.37207 91.054108 28172.201172 93.069817 80524.460938 95.048904 13583.21582 102.970268 18849.984375 103.054092 27616.005859 103.07505 1191.970825 106.065208 1803.019043 106.96283 1870.196533 108.044472 10681.177734 111.968216 31023.044922 112.075745 5325.134277 116.00267 1103.858887 116.985779 1862.616821 120.080544 12571.255859 120.980675 8522.010742 121.06469 2728710.75 122.067963 118981.101562 123.043236 1367.578735 123.080383 12873.229492 124.500923 1365.714966 128.019135 1410.612305 129.979004 11297.609375 133.507828 1189.082642 134.05986 7556.592285 134.095978 2153.247314 134.99614 1880.999512 138.091217 218636.90625 139.094971 9564.436523 139.962982 6195.56543 143.996689 4595.263672 152.070465 7739.321777 154.966766 1312.199707 156.974258 32085.78125 157.016754 2610.098877 157.973419 6715.376465 158.928574 1680.10022 161.079483 1447.594482 161.958466 4838.69873 162.007248 2640.5896 162.091309 7102.633301 162.956573 7304.600586 162.973877 5953.583008 163.075058 8094.709473 163.954666 2654.692627 167.949875 1526.412476 167.966522 11396.726562 168.467316 2080.616699 168.946625 1510.490967 168.965485 1651.752319 170.96286 5950.881348 171.960815 1727.936401 172.959732 2542.391602 174.984818 472105.59375 175.025604 11628.735352 175.984253 23155.6875 176.939499 2631.08667 176.953903 13672.731445 176.973068 1548.880981 176.988937 5800.392578 177.472092 1942.137939 177.952011 7228.268555 179.989975 1956.607178 180.065445 5635.713379 180.101715 96623.0 180.137009 5060.387207 180.90123 1325.436768 180.983887 7779.466797 181.071747 9064.228516 181.084976 2383.09082 181.105194 2424.566162 181.132355 2439.97168 185.959717 5070.01709 186.957474 6120.062988 192.996429 2356.299316 198.000381 19205.537109 END IONS BEGIN IONS TITLE=CCMSLIB00016338677 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338677 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338677 SCANS=272 55.018356 2869.495361 55.05476 2472.31543 56.049679 1194.845825 56.965206 42572.730469 57.033882 11356.236328 60.044796 2271.375977 60.750408 1135.864868 60.958099 1737.597534 66.774712 1120.153564 67.054695 4525.039551 68.049606 1114.640503 69.033798 9577.484375 69.070175 9692.001953 70.065247 10008.399414 70.941895 8498.06543 71.049599 1890.042236 71.085747 5859.452637 72.081078 5627.178711 73.028709 2128.995605 74.975662 1989.138794 77.038612 1176.644653 79.017853 4311.946777 79.054283 7999.118164 80.049461 9592.686523 81.033516 5337.72168 81.069969 2004.802979 82.065216 1973.870117 83.04924 5437.137207 83.980278 1034.626343 84.044479 2444.185059 84.080826 30219.066406 84.959732 48171.742188 85.028427 2312.908691 85.084023 1738.967163 86.060173 4681.712402 86.096489 18412.693359 87.044212 1810.232178 88.952461 12248.428711 89.426147 1073.108276 91.054153 38262.257812 92.057693 1208.248779 93.069847 41981.175781 94.064964 5553.145508 94.073364 1131.384277 95.049026 15277.174805 95.085327 1623.911621 96.080544 1830.981567 97.022728 2799.434814 97.064713 4810.994629 98.012581 1603.163208 98.060005 1363.049194 98.096245 1623.439941 98.97525 7133.59375 99.044174 4703.240234 99.545113 1047.164185 100.991165 2550.115967 101.098961 1204.38623 102.0149 7320.932129 102.970055 9416.951172 103.023003 1696.138306 103.054176 16647.449219 104.984245 1304.992188 105.033485 2413.168945 106.065109 15261.580078 106.962997 1963.10437 107.04924 1859.659546 107.08567 1677.850586 108.044319 90783.242188 108.080017 1286.701172 109.028206 5152.96875 109.047874 2561.733154 109.1007 1114.289551 110.060127 6718.456055 110.071404 7286.335449 110.095978 1420.890137 110.975182 5496.628906 111.019913 15638.355469 111.04409 1935.706543 111.52243 1594.889404 111.968277 77333.492188 112.07563 22030.748047 112.990921 2426.734131 113.963593 1596.664551 116.986176 9720.185547 118.064796 1670.228149 119.017883 1617.012207 119.991043 6086.396484 120.025536 21796.572266 120.033348 2252.411865 120.080742 33794.367188 120.980438 4532.496582 121.064728 1216468.0 122.060394 2169.706543 122.068039 58003.351562 122.096291 1533.64209 124.075668 2566.475342 125.059395 2681.444336 126.043861 1493.789429 128.985992 8038.111816 128.996078 4270.735352 129.102005 5923.836914 129.978928 29067.882812 131.001556 8194.546875 132.04361 1443.229736 133.01738 2301.75 134.050766 2129.841553 134.059952 36703.335938 134.069458 1926.461426 134.096375 5094.929688 134.995743 9622.802734 135.043564 1703.881348 135.062714 1424.677368 136.075241 1605.726318 136.111496 2238.974121 137.532074 1276.358643 138.054901 1366.968506 138.091248 87075.632812 139.033279 1604.204712 139.094971 2031.83313 139.963333 14162.088867 140.29335 1229.325195 141.014404 2549.0979 145.033646 1359.387451 146.025314 1369.577271 146.996429 8610.635742 147.030823 1442.047974 147.974976 1352.071777 149.012268 9204.182617 152.070587 65618.21875 152.106735 2681.799072 153.004776 6959.366699 153.054474 2433.101807 153.073807 4634.891113 154.004349 1582.322754 156.973129 3472.987061 157.006592 1942.797974 157.017563 4925.965332 157.973953 16587.603516 158.012009 1973.031982 158.995209 1341.328735 160.055817 1480.22229 161.011734 2289.059326 161.957779 6207.080078 162.007904 1145.099121 162.091278 42493.132812 163.039581 1854.40564 163.09668 1200.05896 163.954834 1351.122559 165.007111 5154.866211 166.014099 4161.714355 168.019592 1956.325317 170.963043 2249.737549 171.01564 2153.237061 171.031891 2124.955566 174.984711 39406.980469 175.02832 11260.259766 176.954117 4428.774414 176.971802 1493.132202 177.008499 3137.365723 177.024872 6475.928223 178.060974 1608.59082 179.118134 5043.729004 179.154953 2585.140381 180.065826 23239.205078 180.101639 78331.5625 180.137634 19148.814453 181.049118 7616.45459 181.072205 21079.501953 181.133209 5900.028809 185.961029 1584.84729 189.042984 8963.740234 193.036972 2398.957275 END IONS BEGIN IONS TITLE=CCMSLIB00016338678 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338678 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338678 SCANS=273 53.876534 725.171631 56.965137 6777.16748 65.057953 903.142273 70.339096 770.670166 72.088188 739.089661 97.991295 4169.35791 116.001549 1299.406006 116.971832 1623.213501 121.064537 26375.160156 129.747101 850.863098 134.01265 1094.9375 138.091354 936.243103 177.910599 909.069092 179.063843 4442.878906 180.066071 1288.856567 END IONS BEGIN IONS TITLE=CCMSLIB00016338679 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338679 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338679 SCANS=274 56.965149 1625.049072 85.556099 793.578918 86.793663 750.689819 92.554001 851.274597 97.991119 1435.811401 105.328262 824.365662 116.972061 1295.059082 121.064545 28486.314453 138.091309 1194.436035 140.067032 1097.259766 179.063751 1492.804932 179.126175 986.844177 180.10144 1215.27771 END IONS BEGIN IONS TITLE=CCMSLIB00016338680 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338680 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338680 SCANS=275 50.314007 788.583801 57.509579 765.178589 69.864616 799.553467 121.064667 27033.949219 121.072754 945.81604 122.06781 990.784485 138.0923 1622.383667 146.785873 846.286743 154.561737 930.774536 157.50824 931.10376 174.985596 1547.883179 179.064133 3890.944336 END IONS BEGIN IONS TITLE=CCMSLIB00016338681 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338681 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338681 SCANS=276 74.097534 799.594543 80.050079 812.312805 81.034157 1175.666626 81.577728 641.018311 81.925667 625.382935 88.040016 671.262024 91.054794 2183.156982 93.070427 4326.266602 94.065529 1028.351685 95.04966 1941.260742 103.054543 2895.032227 105.070282 730.382751 106.065559 1867.046021 108.044617 3458.08374 109.028687 812.295288 110.060379 1276.697754 112.076271 971.034363 113.035034 1225.543579 116.678787 695.66333 116.972191 1129.738892 120.044128 752.049805 120.055862 2439.454834 120.080963 5570.9375 121.065018 56200.4375 121.074265 1135.230103 124.039566 995.828796 128.023071 830.893738 129.995667 2172.469482 134.059906 4599.049805 134.096527 5156.625488 135.080521 755.737244 136.076004 861.943298 137.083115 1036.616089 137.924118 650.720581 138.055206 1597.530273 138.091568 5790.100586 139.086792 890.930786 140.82576 773.627319 147.067505 1277.350952 152.016754 899.593079 152.070801 2850.820557 152.106827 4975.752441 162.054596 1813.619751 162.066116 13278.103516 162.090805 7188.828613 163.123077 2037.691284 167.426498 758.542725 174.985626 1182.720947 180.022537 2200.526123 180.06488 4874.125 180.088104 1327.367188 180.101379 20838.574219 180.138412 3070.690186 181.096008 795.172363 END IONS BEGIN IONS TITLE=CCMSLIB00016338682 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338682 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338682 SCANS=277 79.204041 0.0 79.204712 0.0 79.205376 0.0 81.065575 0.0 81.066269 0.0 81.066956 0.0 81.070419 5246.005859 81.073181 0.0 81.073875 0.0 81.07457 0.0 82.068977 0.0 82.069679 0.0 82.070389 0.0 82.073914 4924.473633 82.076714 0.0 82.077415 0.0 82.078117 0.0 86.056313 0.0 86.057068 0.0 86.057823 0.0 86.060852 4184.402832 86.063858 0.0 86.064621 0.0 86.065376 0.0 91.047668 0.0 91.048492 0.0 91.049316 0.0 91.055084 36681.398438 91.059303 0.0 91.060127 0.0 91.060951 0.0 91.061775 0.0 93.062477 0.0 93.063332 0.0 93.064178 0.0 93.070145 93203.710938 93.075981 0.0 93.076828 0.0 93.077682 0.0 95.043526 0.0 95.044403 0.0 95.045288 0.0 95.049683 16743.371094 95.054077 0.0 95.054955 0.0 95.055832 0.0 95.080452 0.0 95.081329 0.0 95.082214 0.0 95.086609 6576.277344 95.090118 0.0 95.091003 0.0 95.091881 0.0 96.082924 0.0 96.083824 0.0 96.084717 0.0 96.08918 17641.087891 96.094528 0.0 96.095421 0.0 96.096321 0.0 98.063225 0.0 98.064148 0.0 98.065063 0.0 98.068748 3505.261963 98.072433 0.0 98.073357 0.0 98.074272 0.0 103.046333 0.0 103.047325 0.0 103.048317 0.0 103.054276 44181.753906 103.060188 0.0 103.061188 0.0 103.06218 0.0 105.032196 0.0 105.033218 0.0 105.034241 0.0 105.038322 3875.873535 105.042412 0.0 105.043434 0.0 105.044456 0.0 105.063858 0.0 105.06488 0.0 105.065903 0.0 105.069984 6055.178711 105.075089 0.0 105.076111 0.0 105.077133 0.0 106.06591 0.0 106.06694 0.0 106.067978 0.0 106.073158 19413.757812 106.079376 0.0 106.080406 0.0 106.081444 0.0 107.078156 0.0 107.079208 0.0 107.080261 0.0 107.08551 6166.500488 107.090767 0.0 107.091812 0.0 107.092865 0.0 108.081512 0.0 108.082581 0.0 108.083641 0.0 108.088974 13949.251953 108.094299 0.0 108.095367 0.0 108.096428 0.0 109.020172 0.0 109.021255 0.0 109.022331 0.0 109.026657 3115.753418 109.030945 0.0 109.032021 0.0 109.033104 0.0 114.568001 0.0 114.569168 0.0 114.570328 0.0 114.574982 3290.152344 114.579613 0.0 114.580772 0.0 114.58194 0.0 119.077492 0.0 119.07872 0.0 119.079956 0.0 119.086121 6761.081055 119.091858 0.0 119.093094 0.0 119.094322 0.0 120.079247 0.0 120.080498 0.0 120.081741 0.0 120.089233 23965.150391 120.095886 0.0 120.097137 0.0 120.098381 0.0 121.038948 0.0 121.040207 0.0 121.041473 0.0 121.04274 0.0 121.043999 0.0 121.045265 0.0 121.046524 0.0 121.047791 0.0 121.049049 0.0 121.050316 0.0 121.051582 0.0 121.06546 3226446.0 121.07811 0.0 121.079376 0.0 121.080643 0.0 121.081902 0.0 121.083168 0.0 121.084435 0.0 121.085693 0.0 121.08696 0.0 121.088226 0.0 121.089485 0.0 121.090752 0.0 121.092018 0.0 121.093277 0.0 121.094543 0.0 121.09581 0.0 121.097069 0.0 121.098335 0.0 121.099602 0.0 121.100861 0.0 121.102127 0.0 121.103386 0.0 121.104652 0.0 121.105911 0.0 121.107178 0.0 122.095467 0.0 122.096748 0.0 122.098022 0.0 122.104424 15067.422852 122.110794 0.0 122.112076 0.0 122.113358 0.0 127.321198 0.0 127.322556 0.0 127.323921 0.0 127.329369 3506.015381 127.334785 0.0 127.336151 0.0 127.337517 0.0 133.093399 0.0 133.094864 0.0 133.096313 0.0 133.102142 3999.417236 133.108459 0.0 133.109924 0.0 133.111374 0.0 134.092773 0.0 134.094254 0.0 134.095718 0.0 134.104568 25563.767578 134.11142 0.0 134.1129 0.0 134.11438 0.0 134.115845 0.0 135.106918 0.0 135.108414 0.0 135.109894 0.0 135.11734 4238.305176 135.123306 0.0 135.124786 0.0 135.126282 0.0 135.818771 0.0 135.820267 0.0 135.821777 0.0 135.827774 4157.058594 135.833786 0.0 135.835281 0.0 135.836777 0.0 136.107498 0.0 136.109009 0.0 136.110504 0.0 136.119553 32731.537109 136.128555 0.0 136.130051 0.0 136.131561 0.0 138.074539 0.0 138.07608 0.0 138.077621 0.0 138.091461 279652.375 138.105347 0.0 138.106888 0.0 138.108429 0.0 138.126907 0.0 138.128448 0.0 138.12999 0.0 138.136139 4499.94043 138.142365 0.0 138.143906 0.0 138.145447 0.0 152.060547 0.0 152.062332 0.0 152.064102 0.0 152.071228 3272.453125 152.078369 0.0 152.080154 0.0 152.081924 0.0 162.077423 0.0 162.079376 0.0 162.081329 0.0 162.091125 5363.496582 162.100952 0.0 162.102905 0.0 162.104858 0.0 162.118561 0.0 162.120529 0.0 162.122482 0.0 162.136185 128818.875 162.149963 0.0 162.151932 0.0 162.153885 0.0 175.012863 0.0 175.01506 0.0 175.017258 0.0 175.028244 6862.739258 175.039108 0.0 175.041306 0.0 175.043503 0.0 180.08136 0.0 180.083649 0.0 180.085953 0.0 180.10199 130291.195312 180.11853 0.0 180.120834 0.0 180.123123 0.0 180.125412 0.0 180.127701 0.0 180.130005 0.0 180.146057 110487.828125 180.159424 0.0 180.161713 0.0 180.164017 0.0 180.173187 3463.628906 180.182358 0.0 180.184662 0.0 180.186951 0.0 202.015808 0.0 202.018539 0.0 202.021255 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338683 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338683 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338683 SCANS=278 51.857231 728.106934 54.164719 740.486877 54.688236 805.27002 56.96521 3522.599365 65.39077 750.37384 67.842537 877.042847 78.775337 844.923096 86.231316 851.133972 93.069901 1939.545898 112.683212 829.824646 116.971855 3387.005859 121.064674 56572.007812 122.068161 1625.438354 125.325981 915.59967 138.091461 3898.158936 163.521896 846.334473 164.749725 908.205505 179.38887 1015.927612 199.551697 925.816101 END IONS BEGIN IONS TITLE=CCMSLIB00016338684 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338684 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338684 SCANS=279 64.084846 746.613525 67.434494 789.296692 91.053741 815.331238 99.312965 813.719788 102.148781 969.293457 121.064613 36388.617188 123.23307 839.301331 138.091721 1151.242676 138.644424 965.960205 148.139648 962.629089 179.062576 1090.122192 END IONS BEGIN IONS TITLE=CCMSLIB00016338685 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338685 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338685 SCANS=280 72.937798 3230.450439 79.054802 944.960571 80.050018 1072.417725 84.08123 1182.450439 90.948318 1493.748779 91.054932 2069.42627 93.07045 6237.498535 94.06572 2442.156982 95.049644 2212.633545 103.054855 2619.318604 105.070381 808.042358 106.065636 1877.700684 108.044983 3545.073242 110.060371 827.529236 113.964066 9058.633789 116.002289 1479.7146 116.972137 4486.661621 119.049393 815.664001 120.0811 14717.382812 121.065102 76302.148438 124.039688 718.507019 128.398041 793.179321 131.974411 6171.008789 134.060379 2568.397949 134.09671 2492.463379 136.075882 973.70105 138.091492 8617.243164 138.100922 1299.759644 139.038605 993.672424 139.987793 1404.918335 146.492447 676.797302 152.07077 2855.366455 152.107056 1428.244873 154.989868 1293.560059 155.975357 813.783752 162.091339 1737.320923 179.98967 730.706055 180.065598 1987.572632 180.080109 4076.889648 180.101028 12668.098633 180.11322 1744.554932 180.137665 1191.858154 180.174835 1057.02063 END IONS BEGIN IONS TITLE=CCMSLIB00016338686 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338686 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338686 SCANS=281 56.965218 2212.909668 62.999756 744.931396 63.081814 755.864136 65.303398 775.0849 71.998978 811.213074 97.991325 1163.387939 111.283737 797.684448 121.064507 14747.119141 138.090439 1059.398926 140.06871 1176.152466 154.696075 828.224304 159.771225 862.223328 169.089523 885.811096 174.984009 1450.832275 179.064545 1007.73114 179.153793 1040.096436 180.066055 1901.098755 180.101501 1008.042053 END IONS BEGIN IONS TITLE=CCMSLIB00016338687 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338687 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338687 SCANS=282 51.289604 620.308838 56.965183 1326.19104 58.535477 828.092346 59.914822 676.153748 69.377525 896.903992 80.39312 808.872131 89.652954 960.495789 108.244781 849.840027 116.001213 1061.365845 116.971779 1133.114136 121.064674 18882.810547 134.060104 1128.282959 138.091156 1039.976685 145.068314 921.335144 163.467148 1216.164551 179.063217 1598.534424 180.065842 1721.178223 END IONS BEGIN IONS TITLE=CCMSLIB00016338688 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338688 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338688 SCANS=283 51.448872 663.982178 56.965168 1306.592407 78.151634 848.416992 78.545349 803.338135 87.954994 800.086243 92.618362 972.051147 95.427414 817.624023 116.971863 1924.988892 121.064575 18421.751953 128.400696 870.09259 138.09111 880.143738 END IONS BEGIN IONS TITLE=CCMSLIB00016338689 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338689 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338689 SCANS=284 56.965099 1669.838867 71.173759 756.342468 78.87439 813.358582 82.749908 765.678162 85.350151 1148.768066 116.972633 1297.861694 121.064613 27489.447266 138.090866 1488.005737 142.447067 1103.721069 179.063278 1723.559814 180.100967 1236.253052 END IONS BEGIN IONS TITLE=CCMSLIB00016338690 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338690 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338690 SCANS=285 51.591393 705.4646 56.965199 2192.716553 57.66983 752.410828 60.769386 703.628418 64.843086 893.338074 66.351288 731.728149 93.070686 958.589478 97.540108 792.81427 97.991196 1042.269043 121.064484 20845.025391 121.072845 1025.059326 138.091354 937.582642 155.974365 904.067566 179.06308 1452.720093 END IONS BEGIN IONS TITLE=CCMSLIB00016338691 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338691 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338691 SCANS=286 52.460655 1196.989136 55.262096 1035.40564 56.9655 2138.962158 58.055149 1234.281738 62.602303 1020.330566 65.116447 1179.328979 68.920746 1288.904663 78.250198 1181.338379 79.91539 1161.389526 95.749588 1212.859741 109.7929 1332.065552 114.944359 1173.384155 116.972214 12640.525391 120.044991 1531.441406 121.06488 57233.808594 122.068741 1799.908203 138.055344 4402.633301 138.091339 8740.821289 138.102539 5640.553711 139.050323 2110.457031 139.061325 2509.21875 139.085709 2083.276367 139.987747 35292.890625 140.03476 2287.310547 140.070572 1392.731689 153.138657 2233.593506 179.0634 12648.550781 179.11731 9108.639648 179.162628 1358.798706 180.06575 2804.839355 180.101822 8346.770508 181.014359 5498.727051 181.133667 8021.331055 END IONS BEGIN IONS TITLE=CCMSLIB00016338692 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338692 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338692 SCANS=287 79.203728 0.0 79.204399 0.0 79.205063 0.0 85.248459 0.0 85.249207 0.0 85.249947 0.0 85.252937 177953.75 85.25592 0.0 85.256668 0.0 85.257416 0.0 86.056 0.0 86.056755 0.0 86.05751 0.0 86.060539 172755.515625 86.063423 0.0 86.064186 0.0 86.064941 0.0 91.048035 0.0 91.048859 0.0 91.049683 0.0 91.054634 1733547.0 91.059677 0.0 91.060501 0.0 91.061325 0.0 93.062866 0.0 93.063721 0.0 93.064568 0.0 93.070534 3982505.75 93.075638 0.0 93.076485 0.0 93.077339 0.0 95.043182 0.0 95.04406 0.0 95.044937 0.0 95.049332 311371.03125 95.053734 0.0 95.054611 0.0 95.055489 0.0 103.046982 0.0 103.047974 0.0 103.048965 0.0 103.054916 1854248.875 103.060799 0.0 103.06179 0.0 103.062782 0.0 106.994781 0.0 106.995834 0.0 106.99688 0.0 107.001083 177185.984375 107.005264 0.0 107.00631 0.0 107.007362 0.0 110.004631 0.0 110.00573 0.0 110.006821 0.0 110.0112 182366.53125 110.015518 0.0 110.016609 0.0 110.017708 0.0 121.020821 0.0 121.022087 0.0 121.023346 0.0 121.024612 0.0 121.025871 0.0 121.027138 0.0 121.028397 0.0 121.029663 0.0 121.030922 0.0 121.032188 0.0 121.033463 0.0 121.034721 0.0 121.035988 0.0 121.037247 0.0 121.048615 0.0 121.049881 0.0 121.051147 0.0 121.052406 0.0 121.065041 187223408.0 121.077667 0.0 121.078934 0.0 121.0802 0.0 121.081459 0.0 121.082726 0.0 121.083992 0.0 121.085251 0.0 121.086494 0.0 121.087753 0.0 121.08902 0.0 121.090286 0.0 125.075134 0.0 125.076462 0.0 125.077789 0.0 125.083099 161751.390625 125.088409 0.0 125.089729 0.0 125.091057 0.0 138.074142 0.0 138.075668 0.0 138.077209 0.0 138.091064 15120906.0 138.10022 216865.34375 138.105118 0.0 138.106659 0.0 138.108185 0.0 180.080887 0.0 180.083176 0.0 180.085464 0.0 180.101517 7273014.5 180.117569 0.0 180.119858 0.0 180.122147 0.0 202.015152 0.0 202.017883 0.0 202.020599 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338693 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338693 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338693 SCANS=288 50.892639 849.273438 51.02354 1166.660156 53.705383 1030.711548 53.823242 911.352783 55.018261 1453.561768 55.054699 2909.988037 56.04995 1938.426514 56.965206 46900.242188 57.033981 2999.782471 59.049496 1249.645508 60.044842 8309.201172 60.95816 1071.631104 62.060589 1981.563599 65.038879 1387.201904 67.054535 3075.482666 68.049805 1097.022949 69.033806 5032.285645 69.070198 13507.935547 70.065376 16342.868164 70.942093 2698.966309 71.0494 2935.620117 71.08564 2715.643799 72.080933 11433.198242 73.028778 1363.70874 74.097061 1138.074219 74.975677 1831.194824 77.038651 2277.374023 78.894218 1212.666992 79.017998 2614.161133 79.054314 7779.09082 80.049515 6010.507812 81.033691 6509.602539 81.069778 1526.015747 82.065277 3069.92749 83.049202 2291.028076 84.044434 1605.466187 84.080872 27902.140625 84.959778 53693.339844 85.02845 2123.529541 85.084061 1185.011963 86.060181 5553.029297 86.096489 19256.449219 86.956184 1678.800903 87.044037 1952.692749 88.952438 7896.166504 90.258911 1270.399048 91.048668 1537.787476 91.0541 29883.951172 92.986313 1551.529175 93.064072 2761.729248 93.069847 77641.578125 94.064873 4323.568359 94.073204 2322.533936 95.049149 19368.859375 95.085495 2486.199951 96.015259 1393.827515 96.08065 1316.310059 97.022842 1392.79541 97.028595 1460.213745 97.064751 2425.516113 97.076134 1291.052612 97.991295 2942.452148 98.060432 1457.226318 98.975189 3129.625488 99.043999 1274.094604 100.991119 2123.125244 102.014915 4982.275391 102.970139 8860.984375 103.054001 27044.511719 104.012138 1331.918823 105.06987 2577.337158 106.065247 16932.736328 106.983459 1307.9729 107.049126 1545.320801 107.085129 1835.103271 107.677216 1258.272461 108.044312 83121.523438 108.080727 1841.542114 108.979645 2388.730957 109.028252 2524.07959 109.047531 2430.663574 109.064697 1873.061646 109.075859 1376.993408 110.060074 5758.443848 110.985764 1657.688232 111.020126 21516.248047 111.044319 2570.253174 111.968178 41488.054688 112.028458 1242.329102 112.075653 11394.344727 112.112206 2216.343018 113.963608 1623.661621 116.001816 2567.739746 116.985481 5667.399414 119.991005 7322.865723 120.025513 11938.790039 120.080902 34559.9375 120.980583 2838.435303 121.064713 2257958.5 122.067986 110272.664062 122.096092 2540.695801 123.080307 4824.5 124.075569 5092.748535 125.059753 1723.506714 126.044579 1392.003296 126.055054 1138.885742 128.651489 1264.124512 128.996475 7050.460938 129.102112 4935.409668 129.978882 15858.728516 130.051819 2883.266846 130.086044 2799.576172 130.398071 1214.853027 132.025253 1974.884521 132.042999 2326.643555 133.065704 1469.414551 133.100601 1501.724365 134.012863 1531.390259 134.059967 36782.78125 134.096207 28929.482422 134.995819 6408.598145 135.043045 1605.138184 135.079803 1594.884399 135.115677 1303.863281 136.111725 6799.021484 137.060043 2024.936768 138.091278 160409.453125 139.057709 1972.350464 139.094803 8431.360352 139.96283 6196.15332 141.014175 2274.591553 146.99617 2673.111816 147.112122 2154.218506 152.070541 63132.3125 152.106781 2809.63916 152.952377 2189.564453 153.004654 1974.699951 153.054291 2741.746094 153.073776 2001.753662 155.248108 1297.326172 156.974335 19284.060547 157.017426 6918.044434 157.973785 9382.03125 158.960205 1630.635132 161.011963 5791.58252 161.079788 1497.177002 161.958328 11812.369141 162.006989 2173.006104 162.078491 2222.620605 162.091278 27712.416016 162.128052 1970.328125 162.956192 5442.399414 163.074722 1850.040649 163.9543 1695.495972 164.069992 2591.643311 165.006607 5514.855957 165.960068 1330.105713 167.966537 1431.758545 168.019623 5378.078613 168.060425 2821.881348 168.466339 1326.978271 169.026932 1378.283569 170.962357 4949.446777 172.959518 1677.306641 174.984818 243100.265625 175.027267 16805.404297 175.984558 10688.244141 176.953934 1793.998901 176.97139 1150.823608 176.98912 2606.708252 177.025055 7380.072754 177.0401 1322.0979 177.952545 2429.046631 179.021881 1378.465088 179.081116 1664.066406 179.118286 9507.945312 179.154083 12385.850586 180.032181 1370.892334 180.065643 21863.712891 180.101715 107991.335938 180.137497 38147.179688 180.15329 2519.130859 181.049149 7330.456543 181.071655 11706.049805 181.106644 4047.452637 181.132004 11616.503906 183.016876 1356.368652 183.149673 1759.653809 184.916046 1657.127319 186.956573 2661.515137 189.043854 11351.987305 193.03656 2021.527954 198.001541 9121.006836 199.557861 1225.536743 END IONS BEGIN IONS TITLE=CCMSLIB00016338694 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338694 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338694 SCANS=289 79.203926 0.0 79.204597 0.0 79.205261 0.0 85.022163 0.0 85.022903 0.0 85.023651 0.0 85.028854 290728.3125 85.034698 0.0 85.035446 0.0 85.036186 0.0 91.048325 0.0 91.049149 0.0 91.049973 0.0 91.054916 73442.648438 91.059853 0.0 91.060677 0.0 91.061501 0.0 93.063057 0.0 93.063904 0.0 93.064758 0.0 93.065605 0.0 93.06987 133238.09375 93.075951 0.0 93.076805 0.0 93.077652 0.0 95.043503 0.0 95.04438 0.0 95.045258 0.0 95.049652 30484.230469 95.053772 0.0 95.054649 0.0 95.055527 0.0 97.022133 0.0 97.023041 0.0 97.023949 0.0 97.028481 47025.238281 97.03418 0.0 97.035088 0.0 97.035995 0.0 98.054909 0.0 98.055832 0.0 98.056747 0.0 98.060432 6717.28418 98.06411 0.0 98.065033 0.0 98.065956 0.0 99.037575 0.0 99.038506 0.0 99.039444 0.0 99.045052 26976.117188 99.049927 0.0 99.050865 0.0 99.051796 0.0 103.046501 0.0 103.047493 0.0 103.048485 0.0 103.054443 73384.476562 103.060104 0.0 103.061096 0.0 103.062088 0.0 115.032326 0.0 115.033501 0.0 115.034668 0.0 115.039352 8349.370117 115.045166 0.0 115.046341 0.0 115.047508 0.0 121.033859 0.0 121.035126 0.0 121.036385 0.0 121.037651 0.0 121.03891 0.0 121.040176 0.0 121.041443 0.0 121.042702 0.0 121.043968 0.0 121.045227 0.0 121.046494 0.0 121.047752 0.0 121.049019 0.0 121.050285 0.0 121.051544 0.0 121.065361 6382175.0 121.078079 0.0 121.079346 0.0 121.080605 0.0 121.081871 0.0 121.083138 0.0 121.084396 0.0 121.085663 0.0 121.086899 0.0 121.088165 0.0 121.089432 0.0 121.090691 0.0 127.027328 0.0 127.028687 0.0 127.030045 0.0 127.039551 238816.984375 127.049049 7173.554199 127.051758 0.0 127.053116 0.0 127.054474 0.0 127.055832 0.0 128.927872 0.0 128.92926 0.0 128.930649 0.0 128.936203 7026.610352 128.941742 0.0 128.94313 0.0 128.944519 0.0 132.017807 0.0 132.019241 0.0 132.020676 0.0 132.026428 6662.389648 132.03212 0.0 132.033554 0.0 132.034988 0.0 138.074493 0.0 138.076019 0.0 138.07756 0.0 138.091415 561561.125 138.103912 0.0 138.105453 0.0 138.106995 0.0 145.035645 0.0 145.037308 0.0 145.038956 0.0 145.048904 152979.921875 145.060425 0.0 145.062073 0.0 145.063736 0.0 152.060516 0.0 152.062286 0.0 152.064072 0.0 152.071182 7577.696289 152.078323 0.0 152.080109 0.0 152.081879 0.0 162.042145 0.0 162.044098 0.0 162.046066 0.0 162.053894 7314.925781 162.061707 0.0 162.063675 0.0 162.065628 0.0 162.07933 0.0 162.081284 0.0 162.083237 0.0 162.09108 9016.90625 162.100861 0.0 162.102814 0.0 162.104767 0.0 163.0466 0.0 163.048584 0.0 163.050552 0.0 163.060425 9793.996094 163.074265 34287.476562 163.086166 0.0 163.088135 0.0 163.090118 0.0 168.705475 0.0 168.707565 0.0 168.709641 0.0 168.717957 6201.099121 168.726822 0.0 168.728897 0.0 168.730972 0.0 180.001724 0.0 180.004013 0.0 180.006302 0.0 180.022339 103182.148438 180.035583 0.0 180.037872 0.0 180.040161 0.0 180.07225 0.0 180.074539 0.0 180.076828 0.0 180.088287 20197.701172 180.101944 296400.21875 180.120392 0.0 180.122681 0.0 180.124969 0.0 180.127274 0.0 180.138733 11944.345703 180.15033 0.0 180.152618 0.0 180.154922 0.0 197.812134 0.0 197.814758 0.0 197.817398 0.0 197.827957 5921.650879 197.838516 0.0 197.841156 0.0 197.843796 0.0 202.015884 0.0 202.018616 0.0 202.021332 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338695 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338695 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338695 SCANS=290 79.203621 0.0 79.204292 0.0 79.204964 0.0 91.04808 0.0 91.048904 0.0 91.049728 0.0 91.054672 245416.25 91.059769 0.0 91.060593 0.0 91.061417 0.0 93.062958 0.0 93.063812 0.0 93.064659 0.0 93.070625 409863.65625 93.07563 0.0 93.076477 0.0 93.077332 0.0 95.043167 0.0 95.044044 0.0 95.04493 0.0 95.049324 73936.429688 95.054626 0.0 95.055504 0.0 95.056381 0.0 103.045998 0.0 103.046989 0.0 103.047981 0.0 103.054932 193248.984375 103.059715 0.0 103.060707 0.0 103.061699 0.0 103.062691 0.0 121.03849 0.0 121.039757 0.0 121.041016 0.0 121.042282 0.0 121.043541 0.0 121.044807 0.0 121.046074 0.0 121.047333 0.0 121.048599 0.0 121.049873 0.0 121.051132 0.0 121.052399 0.0 121.065033 18204800.0 121.07766 0.0 121.078918 0.0 121.080185 0.0 121.081451 0.0 121.08271 0.0 121.083977 0.0 121.085243 0.0 121.086441 0.0 121.0877 0.0 121.088966 0.0 121.090233 0.0 132.480408 0.0 132.481857 0.0 132.483307 0.0 132.48909 15004.583984 132.494858 0.0 132.496307 0.0 132.497757 0.0 138.074066 0.0 138.075607 0.0 138.077133 0.0 138.090988 1562786.0 138.10022 26407.910156 138.108017 0.0 138.109558 0.0 138.111099 0.0 157.4328 0.0 157.434677 0.0 157.436554 0.0 157.444046 16409.855469 157.451523 0.0 157.453384 0.0 157.455261 0.0 163.109253 0.0 163.111221 0.0 163.113205 0.0 163.123077 31915.462891 163.133057 0.0 163.13504 0.0 163.137024 0.0 180.050995 0.0 180.053284 0.0 180.055573 0.0 180.064743 20958.091797 180.073914 0.0 180.076202 0.0 180.087662 599813.5 180.10141 657031.0 180.117462 30753.570312 180.124344 0.0 180.126633 0.0 180.128937 0.0 202.01506 0.0 202.017776 0.0 202.020508 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338696 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338696 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338696 SCANS=291 56.965328 8822.543945 57.935246 863.979004 70.065521 1415.505493 70.942215 2245.539307 72.937119 1047.014404 74.593758 823.522888 75.962692 819.207275 77.36731 821.858154 84.044533 996.94812 85.527267 939.847778 91.054466 1072.715454 92.057716 969.507263 93.06987 5011.419434 97.991501 5166.859375 98.975342 1730.249512 104.222672 820.821533 110.624496 910.313232 111.968224 7174.915039 113.963982 2137.80957 116.001915 3627.142578 116.972038 5280.220215 120.237114 888.874695 121.064857 117075.304688 122.068092 6048.513672 129.762024 941.202393 129.978882 1923.419189 132.695465 880.311401 138.091187 7995.655273 139.963486 1610.753784 139.988602 1055.518921 140.067703 1087.044189 148.962296 1000.836731 168.048706 943.336243 179.063171 4913.48877 180.065826 2108.205811 180.101746 3610.869873 181.076279 1389.981445 181.096268 909.932678 END IONS BEGIN IONS TITLE=CCMSLIB00016338697 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338697 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338697 SCANS=292 79.203995 0.0 79.204659 0.0 79.20533 0.0 85.022972 0.0 85.023712 0.0 85.02446 0.0 85.028923 18165.728516 85.033325 0.0 85.034065 0.0 85.034813 0.0 91.048439 0.0 91.049263 0.0 91.050087 0.0 91.055031 14352.81543 91.059311 0.0 91.060135 0.0 91.060959 0.0 93.063339 0.0 93.064194 0.0 93.065041 0.0 93.070152 25666.378906 93.075127 0.0 93.075981 0.0 93.076828 0.0 95.044411 0.0 95.045288 0.0 95.046165 0.0 95.049683 2426.279297 95.053085 0.0 95.053963 0.0 95.054848 0.0 103.047241 0.0 103.048233 0.0 103.049225 0.0 103.054184 13918.688477 103.060196 0.0 103.061188 0.0 103.06218 0.0 105.062843 0.0 105.063858 0.0 105.06488 0.0 105.069992 4578.14502 105.075081 0.0 105.076103 0.0 105.077126 0.0 108.037827 0.0 108.038895 0.0 108.039963 0.0 108.045288 4856.529785 108.050598 0.0 108.051666 0.0 108.052734 0.0 110.054306 0.0 110.055397 0.0 110.056496 0.0 110.060875 2429.663086 110.065254 0.0 110.066345 0.0 110.067444 0.0 111.084335 0.0 111.085442 0.0 111.086555 0.0 111.09211 7495.256836 111.097641 0.0 111.098747 0.0 111.099861 0.0 114.963348 0.0 114.964516 0.0 114.965691 0.0 114.971535 2612.549316 114.976204 0.0 114.977371 0.0 114.978539 0.0 116.959099 0.0 116.960297 0.0 116.961494 0.0 116.967499 2623.529541 116.972275 0.0 116.97348 0.0 116.974678 0.0 120.072182 0.0 120.073425 0.0 120.074677 0.0 120.080917 3106.570068 120.087128 0.0 120.088379 0.0 120.08963 0.0 121.049034 0.0 121.050301 0.0 121.051559 0.0 121.06546 1066283.375 121.074326 21869.505859 121.079384 6876.36084 121.083168 0.0 121.084435 0.0 121.085701 0.0 121.0868 0.0 121.088058 0.0 121.089325 0.0 121.090591 0.0 127.028587 0.0 127.029945 0.0 127.031303 0.0 127.039452 14747.512695 127.046364 0.0 127.047722 0.0 127.04908 0.0 128.976517 0.0 128.977905 0.0 128.979294 0.0 128.986252 11474.280273 128.994583 0.0 128.995972 0.0 128.99736 0.0 130.3871 0.0 130.388504 0.0 130.389923 0.0 130.395569 2225.549316 130.401199 0.0 130.402618 0.0 130.404022 0.0 134.049591 0.0 134.051056 0.0 134.052521 0.0 134.059891 4142.228516 134.067245 0.0 134.068726 0.0 134.07019 0.0 135.081604 0.0 135.083084 0.0 135.084579 0.0 135.092026 2518.843262 135.098022 0.0 135.099518 0.0 135.101013 0.0 138.076172 0.0 138.077713 0.0 138.079254 0.0 138.091568 106072.828125 138.10228 7590.702148 138.108459 0.0 138.110001 0.0 138.111542 0.0 145.037231 0.0 145.038879 0.0 145.040543 0.0 145.048828 4818.583496 145.058807 0.0 145.060471 0.0 145.062119 0.0 152.058777 0.0 152.060562 0.0 152.062332 0.0 152.069443 2775.900391 152.0784 0.0 152.08017 0.0 152.081955 0.0 156.96788 0.0 156.969742 0.0 156.971619 0.0 156.980942 12084.432617 156.997726 7549.716309 157.007065 0.0 157.008926 0.0 157.016388 2982.834961 157.025696 0.0 157.027573 0.0 157.029434 0.0 162.040237 0.0 162.042191 0.0 162.044159 0.0 162.05394 11976.162109 162.063721 0.0 162.065674 0.0 162.067642 0.0 162.069595 0.0 162.077423 1936.889404 162.091125 2168.449463 162.098953 0.0 162.100906 0.0 162.102859 0.0 163.07431 0.0 163.076279 0.0 163.078262 0.0 163.086166 2451.678711 163.094116 0.0 163.0961 0.0 163.098068 0.0 168.038239 0.0 168.040314 0.0 168.042374 0.0 168.050644 2401.037109 168.05896 0.0 168.061035 0.0 168.063095 0.0 174.971146 0.0 174.973343 0.0 174.97554 0.0 174.984329 4040.068115 174.995285 0.0 174.997482 0.0 174.99968 0.0 180.049377 0.0 180.051666 0.0 180.05397 0.0 180.06543 8707.853516 180.088348 32156.636719 180.102097 58362.359375 180.113571 12047.188477 180.122742 0.0 180.125031 0.0 180.127319 0.0 180.13649 2574.893066 180.150253 5006.296875 180.161728 0.0 180.164017 0.0 180.166306 0.0 202.015823 0.0 202.018539 0.0 202.021271 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338698 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338698 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338698 SCANS=293 79.203712 0.0 79.204376 0.0 79.205048 0.0 91.048195 0.0 91.049019 0.0 91.049843 0.0 91.054787 18046.208984 91.059868 0.0 91.060692 0.0 91.061516 0.0 93.063065 0.0 93.063919 0.0 93.064766 0.0 93.069878 30332.167969 93.075867 0.0 93.076721 0.0 93.077576 0.0 95.043419 0.0 95.044296 0.0 95.045174 0.0 95.049568 9210.415039 95.053917 0.0 95.054802 0.0 95.055679 0.0 102.706703 0.0 102.707687 0.0 102.708679 0.0 102.712624 1917.358765 102.716576 0.0 102.71756 0.0 102.718552 0.0 103.04718 0.0 103.048172 0.0 103.049164 0.0 103.054131 12833.167969 103.060043 0.0 103.061035 0.0 103.062027 0.0 110.053078 0.0 110.054176 0.0 110.055267 0.0 110.060745 2586.703857 110.065102 0.0 110.0662 0.0 110.067291 0.0 114.04969 0.0 114.050842 0.0 114.052002 0.0 114.056618 2024.579346 114.061241 0.0 114.062401 0.0 114.067017 2203.706543 114.071579 0.0 114.072739 0.0 114.073891 0.0 121.04763 0.0 121.048889 0.0 121.050156 0.0 121.051414 0.0 121.065315 1713027.0 121.077972 0.0 121.079239 0.0 121.080498 0.0 121.081764 0.0 121.083031 0.0 121.08429 0.0 121.085556 0.0 121.086746 0.0 121.088005 0.0 121.089272 0.0 121.090538 0.0 134.050903 0.0 134.052368 0.0 134.053848 0.0 134.061203 3237.596436 134.067123 0.0 134.068604 0.0 134.070068 0.0 138.074463 0.0 138.076004 0.0 138.077545 0.0 138.0914 161791.65625 138.102112 0.0 138.103653 0.0 138.105179 0.0 138.974457 0.0 138.976013 0.0 138.97757 0.0 138.985336 4115.769531 138.993164 0.0 138.99472 0.0 138.996262 0.0 155.445419 0.0 155.447266 0.0 155.449097 0.0 155.456451 2023.017456 155.463852 0.0 155.465698 0.0 155.467529 0.0 162.079178 0.0 162.081146 0.0 162.083099 0.0 162.090927 2934.947021 162.098816 0.0 162.100784 0.0 162.102737 0.0 166.228348 0.0 166.230392 0.0 166.232422 0.0 166.240555 2028.324829 166.248672 0.0 166.250717 0.0 166.252747 0.0 168.03598 0.0 168.03804 0.0 168.0401 0.0 168.04837 3525.642822 168.058701 0.0 168.060776 0.0 168.062836 0.0 168.537094 0.0 168.539169 0.0 168.541245 0.0 168.55162 2316.038574 168.559921 0.0 168.561996 0.0 168.564072 0.0 171.804871 0.0 171.807007 0.0 171.809143 0.0 171.817688 2698.597412 171.826294 0.0 171.82843 0.0 171.830566 0.0 177.541138 0.0 177.543381 0.0 177.545624 0.0 177.556854 2865.408447 177.565826 0.0 177.568069 0.0 177.570312 0.0 178.049347 0.0 178.051605 0.0 178.053864 0.0 178.062881 2255.70166 178.071945 0.0 178.074203 0.0 178.076462 0.0 179.996536 0.0 179.998825 0.0 180.001114 0.0 180.021729 90555.453125 180.039993 0.0 180.042297 0.0 180.044586 0.0 180.049164 0.0 180.051453 0.0 180.053757 0.0 180.065216 9263.936523 180.078964 3331.939941 180.101929 82335.171875 180.117416 0.0 180.11972 0.0 180.122009 0.0 180.124298 0.0 180.138062 14069.212891 180.149521 0.0 180.151825 0.0 180.154114 0.0 202.01506 0.0 202.017792 0.0 202.020508 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338699 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338699 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338699 SCANS=294 56.965199 1061.237549 59.049541 7384.253418 60.0532 730.143799 79.83519 803.920654 84.959854 4169.73291 93.069672 1573.72998 102.96933 1009.098083 103.07531 4079.385742 110.071152 908.961731 111.968246 16182.28418 120.080368 1162.395264 121.06472 91061.40625 122.0681 4452.612305 129.979034 9105.419922 132.906174 1057.324219 138.06575 1111.091064 138.091156 6132.693848 139.962616 1853.856323 139.981888 3038.209473 140.056747 964.533875 152.10701 4989.756348 156.974686 1099.948364 157.973846 4843.67334 157.992676 4692.529297 162.007462 1014.936279 174.985443 1520.654175 175.217056 981.644836 179.063919 1144.795044 179.081467 4728.623535 180.101547 8484.188477 180.13945 1381.168579 181.056442 1918.783813 181.071838 41103.304688 181.087158 2093.66333 END IONS BEGIN IONS TITLE=CCMSLIB00016338700 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338700 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338700 SCANS=295 59.940601 1070.333984 60.205624 1098.412476 63.110844 1278.680908 73.741028 1390.805176 77.32856 1107.620361 84.08136 3272.355713 114.474907 1853.84436 121.065079 5814.678223 134.059708 2338.661621 138.090866 1476.477417 152.070221 2218.081055 153.065994 2080.220459 174.985031 3667.501221 180.065414 5568.155273 180.10173 6793.582031 END IONS BEGIN IONS TITLE=CCMSLIB00016338701 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338701 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338701 SCANS=296 63.996925 755.503357 72.908447 832.792358 80.281105 823.438843 97.421227 847.464539 100.535759 841.469421 121.064804 18338.796875 121.430359 792.117249 123.747856 764.620056 137.01741 822.960022 138.091278 1620.111694 141.140976 789.470459 152.957108 980.983398 165.278595 882.986084 179.064117 1328.767578 END IONS BEGIN IONS TITLE=CCMSLIB00016338702 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338702 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338702 SCANS=297 56.96542 5687.862305 76.338921 724.935181 76.58062 803.977051 79.618729 807.062927 87.860664 846.044189 114.655846 765.327637 116.972099 2195.655273 121.064697 18472.226562 129.235748 828.121582 138.091599 2193.075439 194.983032 986.189758 END IONS BEGIN IONS TITLE=CCMSLIB00016338703 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338703 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338703 SCANS=298 50.516766 760.075378 60.588657 734.980957 90.108459 732.936279 98.371956 856.921692 121.064728 18902.111328 138.091202 1561.317627 140.663666 958.926514 157.932968 969.064758 179.063766 1220.994873 END IONS BEGIN IONS TITLE=CCMSLIB00016338704 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338704 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338704 SCANS=299 56.965111 1645.76001 68.869492 694.195618 72.074425 771.599487 75.620056 791.499512 87.406876 769.380676 87.489212 925.489075 104.875511 1020.489014 110.108398 782.116089 116.002441 1092.559448 116.972099 2156.307861 121.064537 23490.048828 138.091873 1019.388794 143.2314 940.453064 179.063507 1145.334106 180.066101 924.706177 END IONS BEGIN IONS TITLE=CCMSLIB00016338705 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338705 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338705 SCANS=300 70.062378 1026.775269 70.065849 14283.274414 71.049667 2250.698975 77.50296 989.790771 79.05468 3097.113525 80.050163 4436.532227 81.057854 1669.918579 82.065659 1734.452637 83.049896 4440.054199 84.081467 4352.101562 85.028908 811.613647 86.060417 1290.255737 91.055023 3717.233643 93.070305 7188.436523 94.065559 5267.605469 95.049744 4402.604492 96.080956 1419.255005 97.028709 945.135803 103.054298 2436.372559 105.070053 1016.992188 106.065544 7022.86084 108.038055 1140.296387 108.044838 17622.871094 108.081154 5749.718262 109.028976 4504.295898 109.089104 1245.721436 110.060509 3862.407959 110.096603 2022.791992 111.044563 4817.17041 112.076004 10423.669922 117.07061 912.430786 117.980476 1078.156128 118.065186 1266.307983 119.073578 938.781494 120.073288 1059.368896 120.081085 12967.219727 121.065071 85171.445312 123.055428 1558.850342 124.039436 2925.651855 124.075706 1581.796631 134.060226 10473.599609 134.087082 1158.780151 134.096527 18595.255859 135.043762 1637.762939 136.075455 3832.940918 137.08371 2481.419189 138.054489 2225.346191 138.064301 931.715088 138.091354 18126.300781 150.090988 1615.258179 152.070343 13604.62793 152.082016 4219.999023 152.10701 9594.614258 155.974762 1313.28894 156.975021 1770.120605 162.054596 2271.095703 162.091324 36193.6875 174.984741 3990.742188 180.063141 6929.882812 180.079407 5735.493164 180.101639 59884.726562 180.135727 4903.57959 END IONS BEGIN IONS TITLE=CCMSLIB00016338706 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338706 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338706 SCANS=301 79.20401 0.0 79.204674 0.0 79.205345 0.0 86.056305 0.0 86.05706 0.0 86.057823 0.0 86.060852 4728.183594 86.063637 0.0 86.0644 0.0 86.065155 0.0 91.048271 0.0 91.049095 0.0 91.049919 0.0 91.054863 56615.808594 91.059975 0.0 91.060799 0.0 91.061623 0.0 91.106148 0.0 91.106979 0.0 91.107803 0.0 91.113579 169062.015625 91.119354 0.0 91.120178 0.0 91.121002 0.0 93.063179 0.0 93.064034 0.0 93.064888 0.0 93.069992 96094.5 93.075951 0.0 93.076805 0.0 93.07766 0.0 95.042625 0.0 95.043503 0.0 95.04438 0.0 95.049652 30484.998047 95.054924 0.0 95.055801 0.0 95.056679 0.0 99.69149 0.0 99.692436 0.0 99.693382 0.0 99.698105 4034.822021 99.701874 0.0 99.70282 0.0 99.703766 0.0 100.63665 0.0 100.637611 0.0 100.638565 0.0 100.642403 4163.65332 100.646233 0.0 100.647194 0.0 100.648148 0.0 103.046318 0.0 103.04731 0.0 103.048302 0.0 103.05426 40345.367188 103.060188 0.0 103.06118 0.0 103.062172 0.0 105.0373 0.0 105.038322 0.0 105.039337 0.0 105.044449 8194.672852 105.049522 0.0 105.050545 0.0 105.051567 0.0 110.0532 0.0 110.054298 0.0 110.055389 0.0 110.059769 7301.445801 110.065239 0.0 110.06633 0.0 110.067429 0.0 112.066963 0.0 112.068092 0.0 112.069214 0.0 112.075966 18043.087891 112.081573 0.0 112.082695 0.0 112.083824 0.0 115.994461 0.0 115.995644 0.0 115.996826 0.0 116.001572 3580.497559 116.006287 0.0 116.007469 0.0 116.008659 0.0 120.073418 0.0 120.074661 0.0 120.075912 0.0 120.080902 3799.859375 120.085892 0.0 120.087143 0.0 120.088387 0.0 121.03894 0.0 121.040199 0.0 121.041466 0.0 121.042732 0.0 121.043991 0.0 121.045258 0.0 121.046516 0.0 121.047783 0.0 121.049042 0.0 121.050308 0.0 121.051575 0.0 121.06546 4610460.0 121.078102 0.0 121.079369 0.0 121.080635 0.0 121.081894 0.0 121.08316 0.0 121.084427 0.0 121.085686 0.0 121.086845 0.0 121.088112 0.0 121.089371 0.0 121.090637 0.0 133.11084 0.0 133.112289 0.0 133.113754 0.0 133.115204 0.0 133.123947 102685.007812 133.132767 0.0 133.134216 0.0 133.135681 0.0 138.073074 0.0 138.074615 0.0 138.076157 0.0 138.091553 439609.46875 138.100723 7615.044434 138.104355 0.0 138.105896 0.0 138.107437 0.0 138.108978 0.0 138.110519 0.0 138.112061 0.0 138.113586 0.0 138.121292 29485.226562 138.131546 0.0 138.133087 0.0 138.134628 0.0 145.035553 0.0 145.037216 0.0 145.038879 0.0 145.047165 8078.823242 145.053864 0.0 145.055527 0.0 145.057175 0.0 159.032501 0.0 159.034393 0.0 159.036301 0.0 159.043915 3702.062744 159.051971 0.0 159.053879 0.0 159.055771 0.0 162.075912 0.0 162.077866 0.0 162.079819 0.0 162.091568 46945.253906 162.100418 0.0 162.102371 0.0 162.10434 0.0 162.106293 0.0 168.033554 0.0 168.035629 0.0 168.037689 0.0 168.048019 35873.652344 168.060959 0.0 168.063019 0.0 168.065094 0.0 168.537292 0.0 168.539368 0.0 168.541443 0.0 168.551819 7605.702637 168.560165 0.0 168.562241 0.0 168.564316 0.0 177.039764 0.0 177.042007 0.0 177.044235 0.0 177.055405 14243.329102 177.066574 0.0 177.068817 0.0 177.071045 0.0 177.541336 0.0 177.543579 0.0 177.545822 0.0 177.554794 5161.86377 177.56601 0.0 177.568253 0.0 177.570511 0.0 180.005829 0.0 180.008118 0.0 180.010406 0.0 180.019577 3901.601562 180.028748 0.0 180.031036 0.0 180.033325 0.0 180.049362 0.0 180.051651 0.0 180.053955 0.0 180.065414 8199.466797 180.081451 16283.617188 180.102112 221586.703125 180.117828 0.0 180.120117 0.0 180.122406 0.0 180.12471 0.0 180.138458 31412.005859 180.150238 0.0 180.152527 0.0 180.154831 0.0 180.322372 0.0 180.324677 0.0 180.326965 0.0 180.336166 3732.433594 180.345474 0.0 180.347778 0.0 180.350082 0.0 197.198715 0.0 197.20134 0.0 197.203979 0.0 197.214478 3668.467773 197.224991 0.0 197.227615 0.0 197.23024 0.0 202.01593 0.0 202.018661 0.0 202.021378 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338707 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338707 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338707 SCANS=302 79.20372 0.0 79.204391 0.0 79.205063 0.0 85.02417 0.0 85.02491 0.0 85.025658 0.0 85.028633 5254.974121 85.03157 0.0 85.032318 0.0 85.033058 0.0 91.048149 0.0 91.048973 0.0 91.049797 0.0 91.054741 30301.826172 91.058891 0.0 91.059715 0.0 91.060539 0.0 93.062912 0.0 93.063759 0.0 93.064613 0.0 93.070572 106295.445312 93.075668 0.0 93.076523 0.0 93.077377 0.0 94.055183 0.0 94.056053 0.0 94.056915 0.0 94.065567 793317.6875 94.073341 0.0 94.074211 0.0 94.075073 0.0 95.04232 0.0 95.043198 0.0 95.044075 0.0 95.049347 41415.710938 95.05452 0.0 95.055405 0.0 95.056282 0.0 103.04689 0.0 103.047882 0.0 103.048874 0.0 103.054825 48453.148438 103.059807 0.0 103.060799 0.0 103.06179 0.0 103.062782 0.0 105.037933 0.0 105.038956 0.0 105.039978 0.0 105.045082 7087.381348 105.04911 0.0 105.050133 0.0 105.051155 0.0 114.877609 0.0 114.878777 0.0 114.879944 0.0 114.884621 4394.759277 114.889259 0.0 114.890427 0.0 114.891602 0.0 120.035545 0.0 120.036789 0.0 120.03804 0.0 120.044273 18579.939453 120.050529 0.0 120.051781 0.0 120.053024 0.0 121.048622 0.0 121.049889 0.0 121.051147 0.0 121.052414 0.0 121.065048 4678734.0 121.07766 0.0 121.078926 0.0 121.080185 0.0 121.081451 0.0 121.082718 0.0 121.083977 0.0 121.085243 0.0 121.08651 0.0 121.087769 0.0 121.089035 0.0 121.090302 0.0 121.09156 0.0 121.092827 0.0 121.094086 0.0 121.095352 0.0 121.681442 0.0 121.682716 0.0 121.68399 0.0 121.689087 4588.449219 121.694145 0.0 121.695419 0.0 121.696693 0.0 127.030952 0.0 127.03231 0.0 127.033669 0.0 127.039101 5303.473145 127.04451 0.0 127.045868 0.0 127.047226 0.0 131.526642 0.0 131.528076 0.0 131.52951 0.0 131.535233 4548.533203 131.540939 0.0 131.542374 0.0 131.543808 0.0 136.061829 0.0 136.063339 0.0 136.06485 0.0 136.075378 177468.1875 136.085907 0.0 136.087402 0.0 136.088913 0.0 138.041748 0.0 138.043289 0.0 138.044815 0.0 138.054047 104600.507812 138.064911 0.0 138.066452 0.0 138.067978 0.0 138.074142 0.0 138.075684 0.0 138.077225 0.0 138.091064 392135.40625 138.101761 0.0 138.103302 0.0 138.104828 0.0 138.1064 0.0 138.107941 0.0 138.109482 0.0 138.111023 0.0 145.039993 0.0 145.041656 0.0 145.043304 0.0 145.049942 6279.960449 145.05658 0.0 145.058228 0.0 145.059891 0.0 162.037613 0.0 162.039566 0.0 162.041519 0.0 162.055222 115993.164062 162.067535 0.0 162.069504 0.0 162.071457 0.0 180.003296 0.0 180.005585 0.0 180.007874 0.0 180.021622 70648.71875 180.035004 0.0 180.037292 0.0 180.039597 0.0 180.041885 0.0 180.044174 0.0 180.064804 521144.9375 180.085083 0.0 180.087387 0.0 180.101135 219852.015625 180.117477 0.0 180.119766 0.0 180.122055 0.0 180.124344 0.0 180.126648 0.0 180.138107 9041.90918 180.149582 0.0 180.151871 0.0 180.15416 0.0 202.01506 0.0 202.017776 0.0 202.020508 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338708 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338708 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338708 SCANS=303 72.937775 1686.066895 74.975807 843.713257 79.054634 1978.654663 80.050156 3640.506836 81.034088 895.390808 84.081398 2404.399658 91.05471 4514.302734 93.070412 10375.546875 94.065819 3936.705566 95.049583 3071.791504 97.101921 641.190002 97.991791 5823.322754 103.054741 8353.431641 105.070366 1155.137573 106.065536 3422.753662 108.044884 7868.172363 109.028656 938.089417 109.06562 670.344543 110.060478 2203.412354 111.007881 5414.698242 111.044586 1335.674438 112.076042 836.322083 113.964096 5644.145996 115.790573 654.137695 116.002213 9146.897461 116.972313 6346.950684 120.0811 59417.296875 121.065125 123339.171875 123.080971 730.689209 124.021263 1344.075317 124.039566 2885.81543 124.075729 1311.01123 129.018158 1671.095947 131.974442 2761.646729 133.959015 810.307556 134.012756 2830.506836 134.059937 5547.720703 134.096542 4314.1875 135.043427 833.408264 138.055328 1795.845947 138.091476 14085.071289 138.10173 1099.443359 139.002655 3997.51123 139.072952 1097.151245 139.988007 1617.011475 152.071045 7326.913086 152.106842 6629.627441 155.975235 1793.970703 156.977859 1280.144897 162.054626 1908.152954 162.091187 4402.162598 163.074982 1558.279785 174.985382 2938.334961 175.027771 1266.669678 180.011658 4009.009766 180.027451 1262.845947 180.065613 7118.350098 180.078232 2354.397949 180.101425 22212.162109 180.138641 2854.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016338709 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338709 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338709 SCANS=304 56.965179 1249.060791 60.044552 731.050232 91.813461 784.501282 97.991013 1529.816406 116.001732 1209.664917 117.157845 824.315613 121.064529 28919.511719 122.038132 925.188171 122.068108 901.935364 130.497498 887.98877 134.999863 863.422607 138.091385 1650.523926 139.038422 838.313354 179.064255 1635.035889 180.065826 1094.201294 180.101898 1734.258057 193.62738 889.334961 END IONS BEGIN IONS TITLE=CCMSLIB00016338710 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338710 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338710 SCANS=305 56.965115 1162.980835 57.654793 968.1875 62.559032 821.970581 70.655182 1035.372559 78.640671 853.580811 86.376343 774.582947 87.604523 911.389465 121.064667 22069.082031 138.090912 1038.036499 143.951202 1020.065674 174.984375 1495.557129 179.124222 956.039185 END IONS BEGIN IONS TITLE=CCMSLIB00016338711 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338711 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338711 SCANS=306 52.127327 687.227417 56.965256 3568.508301 75.636475 759.999207 98.49028 889.588318 101.790352 800.915344 121.056236 844.092468 121.064796 25008.535156 134.012497 1002.129761 138.090698 1292.082642 179.064316 985.430786 180.066284 2140.5896 END IONS BEGIN IONS TITLE=CCMSLIB00016338712 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338712 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338712 SCANS=307 56.729385 735.983704 56.965206 3756.287598 73.061935 734.322205 78.250053 769.741882 78.273193 843.625549 78.38485 757.351135 97.118179 886.367737 97.991142 842.944519 101.095825 878.863586 121.064659 19391.9375 138.091507 943.177979 155.974457 1201.822388 168.328445 989.764343 179.062943 1043.581421 180.06601 1405.385864 END IONS BEGIN IONS TITLE=CCMSLIB00016338713 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338713 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338713 SCANS=308 70.06575 2963.336182 71.929985 1248.164429 73.815002 684.966248 78.187347 931.886536 79.054703 1969.62793 80.049973 1772.302002 81.034065 1186.469604 85.02887 1390.587524 86.060219 886.481201 86.097069 1414.35022 88.021759 939.256042 90.948235 2441.239258 91.054741 2399.540771 91.921501 809.418213 93.070351 4647.443359 94.065437 1599.064819 95.049469 1637.582031 96.044563 916.875916 96.081245 2501.209229 100.076057 961.503418 103.054657 2056.294678 105.07061 899.996033 106.065636 5783.106934 107.049377 1028.640625 108.044678 2792.929443 108.081154 1877.685669 108.95887 1233.710083 110.060455 2451.612305 111.044693 885.813232 112.075966 886.280151 116.070671 823.306824 117.069756 770.581421 118.06559 1042.669922 120.044899 959.074463 120.081184 5455.210938 121.032066 20878.070312 121.065018 54385.597656 121.075165 2126.502441 121.088882 1685.354248 122.060097 5569.815918 122.096405 3000.899902 123.068283 1650.836548 124.039429 1235.792725 124.050758 977.600342 124.075775 2010.513062 125.059586 879.742737 134.06012 19259.634766 134.096405 14405.833984 134.105804 1266.505371 135.081406 909.016113 135.099945 2239.361572 136.075775 14818.496094 137.083664 9272.324219 138.058304 30887.871094 138.09198 5416.665039 138.110489 1065.446655 140.071075 872.441345 144.080673 905.709595 146.961578 771.755188 147.067795 2572.864014 148.039749 1962.907471 149.083511 5621.044434 150.091385 3705.595947 150.968414 965.28717 152.070648 24125.71875 152.082809 1402.631592 152.106628 6880.282715 156.083801 815.899841 162.054855 9281.995117 162.077469 1610.941528 162.091293 30978.603516 162.11084 4165.208984 163.061539 2233.075684 163.074585 1136.742065 167.055359 1194.298218 174.985489 1157.743164 180.013412 865.178223 180.029922 1799.223999 180.04895 2457.695557 180.065399 26217.359375 180.087662 32974.429688 180.102112 93661.570312 180.120621 13038.067383 180.137848 3472.468262 181.072205 11098.649414 181.097488 3025.704834 END IONS BEGIN IONS TITLE=CCMSLIB00016338714 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338714 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338714 SCANS=309 55.813263 662.759766 56.425381 665.805298 56.965252 4108.80127 60.356899 716.093933 63.504539 766.492615 74.308395 1008.322449 93.070297 1056.909546 116.971367 2026.724365 119.182655 839.990845 121.055946 2045.782104 121.064728 59735.65625 122.067719 1301.822144 127.434746 912.527649 134.011475 1089.114136 138.091141 3599.16333 148.130127 986.361511 156.969696 887.60907 178.972092 820.843323 179.064301 1394.366943 180.101639 1568.82959 END IONS BEGIN IONS TITLE=CCMSLIB00016338715 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338715 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338715 SCANS=310 54.328865 763.342468 56.965263 5737.86084 71.134377 799.890869 79.114586 762.115906 88.223373 829.903625 97.991257 3460.519531 107.174423 806.278809 108.044884 787.127563 116.001617 1896.791748 116.972008 3389.665283 121.064796 20331.699219 127.338066 857.34613 138.090134 1081.178345 140.067688 896.712769 153.618744 905.539795 155.97493 1333.840088 179.063599 1931.545044 END IONS BEGIN IONS TITLE=CCMSLIB00016338716 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338716 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338716 SCANS=311 80.05043 642.718506 84.081367 787.436279 91.054878 2247.887451 91.623978 611.623718 93.070366 4512.223145 94.065933 1061.260132 95.049866 1238.420654 100.024818 1084.690186 103.054619 846.263123 106.065392 1362.63147 108.044731 4633.976074 111.73822 667.675049 112.076073 1402.713989 114.751778 818.426758 115.964554 684.538696 116.972458 875.182678 117.979935 1365.408691 120.081001 6628.259766 121.065063 59560.730469 132.967117 1051.748657 134.06041 2150.772705 134.096802 3886.161865 138.091415 5381.004395 152.070938 3674.607666 152.106857 5409.639648 156.964432 847.324707 161.969833 840.18457 162.055435 756.194336 162.091339 5551.990723 174.984894 2038.810669 180.065567 3061.233643 180.087952 802.608093 180.101486 14177.452148 180.138657 2200.393311 192.949005 845.612793 196.737381 691.67511 END IONS BEGIN IONS TITLE=CCMSLIB00016338717 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338717 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338717 SCANS=312 51.023346 1941.665039 55.018322 1680.603149 56.01218 1255.669922 56.965439 1395.602295 60.044815 9999.894531 65.038788 2096.539795 67.532188 1387.309082 68.049744 7022.193848 69.070145 16877.732422 70.065445 8709.048828 70.101273 1380.988647 71.479179 1819.892456 72.081024 9772.382812 74.096725 2070.364746 77.038467 5571.01709 79.054588 1697.009888 80.049583 126206.625 82.06517 3297.337402 84.080849 76796.539062 86.060028 7829.276367 86.096481 223142.9375 91.054138 63997.617188 91.059761 2861.326904 93.069855 165849.125 94.064964 1855.884399 94.073235 8464.96582 95.049072 28227.001953 96.044212 6154.611816 103.054131 61414.109375 105.044769 3058.685303 108.044342 43363.230469 108.080338 5987.030273 110.060127 2125.228516 111.968163 11143.307617 120.080627 3898.341553 121.064735 5326247.5 122.068008 251993.171875 122.096474 6456.254883 124.112534 1713.772461 129.978973 3502.146729 134.096481 16280.06543 136.112061 899053.3125 138.091293 383739.53125 138.986206 1824.738892 139.094604 21223.085938 139.122665 3232.630615 139.962189 1898.014038 139.981857 3217.686768 142.194336 1581.75647 146.095566 2494.923828 152.106857 1875.706909 153.138641 177966.46875 156.976212 1834.278076 157.992599 3706.781982 162.127808 7408.375488 163.122864 28859.994141 164.107071 38045.167969 177.367722 1654.775391 179.126266 1861.628052 180.101807 160607.765625 180.149307 8478.820312 181.105728 9549.848633 181.133484 218655.9375 192.835022 1744.692261 END IONS BEGIN IONS TITLE=CCMSLIB00016338718 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338718 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338718 SCANS=313 70.065742 707.688232 72.081703 872.886169 78.199989 667.235229 79.054573 1014.724854 80.049797 740.444275 81.033806 1238.589233 81.070442 1177.407227 82.065552 741.630676 84.081123 1047.912231 86.006157 2883.792236 88.439392 665.615112 91.054779 3701.175537 93.070366 4941.214844 94.065491 1003.2995 95.049622 1858.635376 103.054535 2323.099365 106.065155 1816.185791 106.073868 889.874329 107.049355 1029.04895 108.044548 2464.761963 108.081009 1147.736938 109.028687 895.902771 109.052429 1137.033691 110.060005 1769.644531 112.075768 1858.203491 113.035057 5386.553223 114.956429 721.951233 118.06543 1177.574463 119.073013 1385.945435 120.055534 1808.674805 120.081528 4239.278809 120.088661 1246.299316 121.065025 76718.148438 121.074654 2019.737549 122.060104 1195.452515 124.039261 1405.02478 124.075645 1330.173096 129.995911 9184.496094 133.051575 1440.378296 134.060059 6314.706543 134.069061 1087.539551 134.096664 9780.501953 135.080978 1744.586792 135.091797 765.53772 136.075684 1631.887451 136.111816 1280.081909 137.016647 1166.73584 137.082657 728.526978 138.054276 2105.108398 138.091507 7655.116211 139.086685 1220.22644 147.068237 1748.629395 150.07428 913.467285 150.090363 1593.83313 152.016495 1312.197266 152.070465 3072.246338 152.106323 4376.07373 162.05426 5274.944336 162.06604 10958.055664 162.090912 14559.592773 162.125305 797.815735 163.049438 1280.7146 163.074936 945.208313 163.122864 10504.223633 174.984512 1909.327271 180.022217 11984.204102 180.048981 1531.552612 180.064972 12081.400391 180.076859 1089.138428 180.088364 2848.196533 180.101547 38785.808594 180.118698 3325.530273 180.137985 7845.532227 181.061279 1073.483154 181.096893 3409.349854 END IONS BEGIN IONS TITLE=CCMSLIB00016338719 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338719 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338719 SCANS=314 70.065742 1811.866699 72.08139 1109.436157 74.097206 2209.481934 77.039131 5649.065918 79.054939 7787.747559 80.049934 7734.396484 81.034195 1533.212036 82.065666 1947.188965 84.081535 2737.847656 85.029083 1732.733765 86.060806 3854.547119 89.006165 1500.259399 91.054741 62678.246094 93.070351 132269.515625 95.049599 36271.886719 96.045181 2079.730469 96.081001 1675.184814 98.060204 963.688904 103.054642 66818.828125 105.045227 5605.742188 105.057953 1114.485962 105.070465 1671.863525 106.040276 1580.418945 106.065605 19739.910156 106.072823 1777.387817 107.04924 1472.606567 108.044754 62414.714844 109.052467 987.297058 110.060326 4852.668457 111.044289 1358.725098 112.050827 3128.13208 112.076149 1365.428345 114.517464 889.799866 118.065125 1839.907837 119.048958 1709.542847 119.073311 1260.701904 120.044731 7577.468262 120.081017 22328.890625 120.088974 1829.393677 121.064995 2307451.75 122.060196 2308.786865 124.039146 3018.104248 124.075928 1513.193237 132.044296 5363.54541 134.060074 38483.652344 134.069214 1504.785645 134.095932 6975.963379 134.104736 1015.159973 136.075836 4619.950195 136.610214 2161.901367 138.055222 2462.291016 138.091339 141180.484375 139.039597 1361.262207 147.103638 1293.045654 152.070572 31379.671875 152.106979 17092.335938 159.612396 2166.942627 162.054535 9520.677734 162.090576 5511.271484 165.066467 1171.929932 180.039993 2839.717285 180.051086 2283.94751 180.065811 22175.099609 180.082672 7921.834961 180.101318 81410.070312 180.136353 11360.797852 END IONS BEGIN IONS TITLE=CCMSLIB00016338720 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338720 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338720 SCANS=315 56.965096 37254.226562 60.044964 1911.814697 68.773598 1918.280273 69.033669 2025.34314 69.441856 4149.529785 70.065254 4268.874023 70.942024 5935.389648 71.951698 2009.575073 73.059868 1863.325073 80.04953 2835.311523 83.085846 2259.552734 86.060287 2909.197998 88.95224 2557.890137 91.054337 22364.652344 93.070091 54181.628906 94.065842 2150.274414 95.049377 6916.892578 97.991188 5883.23584 103.054237 31713.791016 109.076195 2287.359131 110.060356 1912.896973 111.968338 19278.863281 115.028503 3143.297607 116.001862 9159.722656 117.875359 1953.337158 120.04464 2322.633789 120.080803 99697.046875 121.064781 1044029.875 122.068375 3658.127686 124.050354 2994.311523 129.978958 9293.568359 130.064651 2562.148926 134.011627 2886.732666 134.059784 2115.208252 136.052002 6052.902832 137.049606 3254.130615 138.091324 87498.007812 143.073685 2466.592773 145.057266 8288.071289 145.084641 2740.811768 152.070404 2797.551514 154.062378 5888.053711 156.565338 5582.459473 157.973663 6205.706055 162.091248 4852.612793 163.0186 2380.400391 163.039307 3188.769043 163.075119 3255.249756 165.570328 10320.276367 168.048828 3707.899902 180.037689 3905.063721 180.065842 13515.523438 180.101608 80119.164062 180.117599 4932.52832 180.138031 7711.919434 181.048035 2334.104492 181.071518 9886.107422 181.097076 16480.173828 END IONS BEGIN IONS TITLE=CCMSLIB00016338721 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338721 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338721 SCANS=316 70.065651 692.425354 72.937759 5142.168457 74.975998 740.785339 79.054939 894.289062 80.050224 1375.505493 84.081612 1302.94104 85.028961 835.904785 90.948112 2019.357422 91.054825 4351.42627 91.856262 663.985596 93.070404 10550.118164 94.065414 2250.55542 95.049637 3295.574219 95.086533 768.24231 96.044815 1410.851196 97.991714 5369.480957 98.06076 754.798218 103.054779 5675.148926 106.065765 2582.855469 108.044952 6858.630859 108.958626 1155.439453 109.028931 1176.626587 110.060425 1482.338135 110.09671 952.526123 113.964005 16567.056641 116.002258 12303.300781 116.972321 6817.58252 120.072227 778.056946 120.0811 31970.296875 121.065102 143040.40625 124.039871 770.476807 131.974503 9870.578125 134.012726 3079.379883 134.023453 1353.484863 134.059998 6346.695801 134.096375 3912.649414 137.633926 693.928467 138.055298 1401.262207 138.091187 11616.708984 138.100479 1365.699707 138.980438 1035.538086 139.017776 965.402588 139.039413 1476.295654 139.987793 834.582153 152.07103 5277.585938 152.081131 863.573242 152.107239 2023.783813 154.99054 1752.646118 155.974686 977.227844 156.97522 780.235901 157.017654 845.540466 162.054337 1589.817993 162.09111 2593.043701 163.227692 803.661438 175.028107 1542.2854 180.028885 1462.920654 180.065277 6978.069336 180.079712 5531.103027 180.101105 18171.068359 180.137497 1437.557007 180.176758 1102.790527 END IONS BEGIN IONS TITLE=CCMSLIB00016338722 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338722 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338722 SCANS=317 56.965202 16263.461914 68.353844 862.550659 72.195114 835.443481 87.210373 746.414185 93.069756 1188.875122 97.99128 4739.364258 98.070839 1036.290039 105.972099 1006.280762 116.001694 1846.00708 116.971886 5405.202148 117.156548 960.570068 121.064667 34418.0 122.068169 1161.783203 134.012894 869.775818 138.091232 1470.257812 179.063568 1444.329712 END IONS BEGIN IONS TITLE=CCMSLIB00016338723 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338723 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338723 SCANS=318 56.96526 1351.818726 62.998127 787.70166 68.970589 743.16925 70.079239 822.301514 74.397392 767.218079 75.118713 876.105591 77.515968 774.890198 79.723618 809.821899 83.457367 688.522644 93.070114 1214.803833 116.002167 1342.845581 121.06469 38616.191406 122.06768 1749.945679 138.091034 3492.058105 140.069107 942.980896 155.974609 1616.581665 168.684692 808.847046 179.064087 1667.04248 180.065628 1003.604431 180.102066 1576.352661 END IONS BEGIN IONS TITLE=CCMSLIB00016338724 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338724 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338724 SCANS=319 79.204002 0.0 79.204666 0.0 79.205338 0.0 81.925262 0.0 81.925964 0.0 81.926666 0.0 81.929482 1807.413086 81.934402 2304.722656 81.937202 0.0 81.937904 0.0 81.938606 0.0 85.022957 0.0 85.023705 0.0 85.024445 0.0 85.028908 10269.416016 85.032593 0.0 85.033333 0.0 85.034081 0.0 91.048447 0.0 91.049271 0.0 91.050095 0.0 91.054214 7366.08252 91.058357 0.0 91.059181 0.0 91.060005 0.0 93.063202 0.0 93.064056 0.0 93.064911 0.0 93.070015 19529.207031 93.075081 0.0 93.075935 0.0 93.076782 0.0 95.04348 0.0 95.044365 0.0 95.045242 0.0 95.049637 8629.303711 95.053986 0.0 95.054863 0.0 95.05574 0.0 103.047256 0.0 103.048248 0.0 103.04924 0.0 103.054199 10649.713867 103.06012 0.0 103.061111 0.0 103.062103 0.0 108.072929 0.0 108.073997 0.0 108.075066 0.0 108.081459 25848.042969 108.087852 0.0 108.088921 0.0 108.089981 0.0 109.094666 0.0 109.095749 0.0 109.096825 0.0 109.101151 3935.862793 109.106522 0.0 109.107605 0.0 109.108681 0.0 112.066902 0.0 112.068031 0.0 112.069153 0.0 112.075905 13904.264648 112.082626 0.0 112.083755 0.0 112.084885 0.0 120.073364 0.0 120.074615 0.0 120.075867 0.0 120.080856 3964.546631 120.087105 0.0 120.088348 0.0 120.0896 0.0 121.049011 0.0 121.05027 0.0 121.051537 0.0 121.06543 860163.1875 121.078056 0.0 121.079323 0.0 121.080582 0.0 121.081848 0.0 121.083115 0.0 121.084373 0.0 121.08564 0.0 121.086868 0.0 121.088135 0.0 121.089394 0.0 121.09066 0.0 127.028656 0.0 127.030014 0.0 127.031372 0.0 127.03952 12416.300781 127.046074 0.0 127.047432 0.0 127.04879 0.0 134.047852 0.0 134.049316 0.0 134.050797 0.0 134.059631 15594.170898 134.068665 0.0 134.070129 0.0 134.071609 0.0 134.086334 0.0 134.087799 0.0 134.089279 0.0 134.095169 2882.018555 134.102554 0.0 134.104034 0.0 134.105499 0.0 138.077621 0.0 138.079163 0.0 138.080704 0.0 138.091476 81042.757812 138.102234 0.0 138.103775 0.0 138.105316 0.0 145.037155 0.0 145.038818 0.0 145.040466 0.0 145.048752 8025.108887 145.058746 0.0 145.06041 0.0 145.062057 0.0 149.155609 0.0 149.157349 0.0 149.159073 0.0 149.165985 2008.795776 149.172745 0.0 149.174469 0.0 149.176208 0.0 162.075211 0.0 162.077179 0.0 162.079132 0.0 162.090881 40023.035156 162.104858 0.0 162.106812 0.0 162.10878 0.0 175.012787 0.0 175.014984 0.0 175.017181 0.0 175.025955 1904.827637 175.034729 0.0 175.036926 0.0 175.039124 0.0 180.049286 0.0 180.05159 0.0 180.053879 0.0 180.065338 4173.502441 180.076859 0.0 180.079147 0.0 180.081436 0.0 180.083725 0.0 180.086029 0.0 180.102066 103271.1875 180.118057 0.0 180.120361 0.0 180.12265 0.0 180.124939 0.0 180.127228 0.0 180.136398 4358.946289 180.147873 0.0 180.150162 0.0 180.152466 0.0 180.159348 0.0 180.161636 0.0 180.163925 0.0 180.173111 3508.158936 180.18457 0.0 180.186874 0.0 180.189163 0.0 202.015717 0.0 202.018448 0.0 202.021164 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338725 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338725 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338725 SCANS=320 79.204033 0.0 79.204704 0.0 79.205376 0.0 81.55867 0.0 81.559364 0.0 81.560066 0.0 81.562859 4523.974609 81.565651 0.0 81.566353 0.0 81.567047 0.0 82.059097 0.0 82.059807 0.0 82.060509 0.0 82.063332 5179.614258 82.066139 0.0 82.066841 0.0 82.067551 0.0 84.425308 0.0 84.426041 0.0 84.426781 0.0 84.429718 4644.740234 84.432655 0.0 84.433395 0.0 84.434128 0.0 85.81601 0.0 85.816765 0.0 85.81752 0.0 85.820534 4461.527832 85.823555 0.0 85.824303 0.0 85.825058 0.0 86.05555 0.0 86.056305 0.0 86.057068 0.0 86.060852 7839.157715 86.064705 0.0 86.065468 0.0 86.066223 0.0 91.04776 0.0 91.048584 0.0 91.049408 0.0 91.054352 66171.351562 91.059982 0.0 91.060806 0.0 91.06163 0.0 91.106979 0.0 91.107803 0.0 91.108627 0.0 91.113579 46903.894531 91.118607 0.0 91.119431 0.0 91.120262 0.0 93.063263 0.0 93.06411 0.0 93.064964 0.0 93.070076 124957.164062 93.075981 0.0 93.076836 0.0 93.077682 0.0 93.644997 0.0 93.645859 0.0 93.646713 0.0 93.650154 4138.095703 93.653587 0.0 93.654442 0.0 93.655304 0.0 95.042648 0.0 95.043526 0.0 95.044403 0.0 95.049675 27124.982422 95.054024 0.0 95.054901 0.0 95.055779 0.0 103.046303 0.0 103.047295 0.0 103.048286 0.0 103.054245 58159.570312 103.060188 0.0 103.06118 0.0 103.062172 0.0 105.039345 0.0 105.040367 0.0 105.041389 0.0 105.045471 5363.893555 105.049461 0.0 105.050484 0.0 105.051506 0.0 121.022522 0.0 121.023788 0.0 121.025047 0.0 121.026314 0.0 121.027573 0.0 121.028839 0.0 121.030098 0.0 121.031364 0.0 121.032631 0.0 121.03389 0.0 121.035156 0.0 121.036415 0.0 121.037682 0.0 121.03894 0.0 121.040207 0.0 121.041466 0.0 121.042732 0.0 121.043999 0.0 121.045258 0.0 121.046524 0.0 121.047783 0.0 121.049049 0.0 121.050308 0.0 121.051575 0.0 121.065453 5438688.0 121.07811 0.0 121.079376 0.0 121.080635 0.0 121.081902 0.0 121.083168 0.0 121.084427 0.0 121.085693 0.0 121.086548 0.0 121.087814 0.0 121.089081 0.0 121.09034 0.0 133.112 0.0 133.113464 0.0 133.114914 0.0 133.123657 37592.59375 133.13269 0.0 133.134155 0.0 133.135605 0.0 138.074554 0.0 138.076096 0.0 138.077621 0.0 138.079163 0.0 138.091476 483820.53125 138.106918 0.0 138.108444 0.0 138.109985 0.0 145.894257 0.0 145.895935 0.0 145.897614 0.0 145.904297 4924.133789 145.911102 0.0 145.912781 0.0 145.914444 0.0 168.034103 0.0 168.036163 0.0 168.038239 0.0 168.048569 17083.347656 168.058899 0.0 168.060959 0.0 168.063019 0.0 168.537292 0.0 168.539368 0.0 168.541443 0.0 168.551819 9211.74707 168.562195 0.0 168.56427 0.0 168.566345 0.0 169.040665 0.0 169.04274 0.0 169.04483 0.0 169.053162 4548.612305 169.061768 0.0 169.063843 0.0 169.065933 0.0 180.003754 0.0 180.006042 0.0 180.008347 0.0 180.022079 39952.398438 180.033142 0.0 180.035431 0.0 180.03772 0.0 180.081268 0.0 180.083557 0.0 180.085846 0.0 180.101898 215651.890625 180.118134 0.0 180.120438 0.0 180.122726 0.0 180.125015 0.0 180.127304 0.0 180.13649 5482.000977 180.14566 0.0 180.147949 0.0 180.150238 0.0 202.015808 0.0 202.018539 0.0 202.021255 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338726 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338726 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338726 SCANS=321 79.203873 0.0 79.204544 0.0 79.205208 0.0 91.047546 0.0 91.04837 0.0 91.049194 0.0 91.05497 1513849.5 91.060135 0.0 91.060959 0.0 91.061783 0.0 93.062485 0.0 93.063339 0.0 93.064186 0.0 93.070152 3652899.75 93.075974 0.0 93.076828 0.0 93.077682 0.0 95.042648 0.0 95.043526 0.0 95.044403 0.0 95.049675 633879.5 95.053902 0.0 95.054779 0.0 95.055656 0.0 103.046181 0.0 103.047173 0.0 103.048164 0.0 103.049156 0.0 103.054123 2119602.0 103.061089 0.0 103.06208 0.0 103.06308 0.0 121.018738 0.0 121.020004 0.0 121.021263 0.0 121.02253 0.0 121.023788 0.0 121.025055 0.0 121.026314 0.0 121.02758 0.0 121.028839 0.0 121.030106 0.0 121.031364 0.0 121.032631 0.0 121.03389 0.0 121.038948 0.0 121.040207 0.0 121.041473 0.0 121.042732 0.0 121.043999 0.0 121.045258 0.0 121.046524 0.0 121.047791 0.0 121.050316 590101.4375 121.065453 156824624.0 121.079376 0.0 121.080643 0.0 121.081902 0.0 121.083168 0.0 121.084427 0.0 121.085693 0.0 121.08696 0.0 121.088219 0.0 121.089485 0.0 121.090752 0.0 121.09201 0.0 121.093277 0.0 121.094543 0.0 121.095802 0.0 121.097069 0.0 121.098335 0.0 121.099594 0.0 121.100861 0.0 121.102127 0.0 121.103394 0.0 121.104561 0.0 121.10582 0.0 121.107086 0.0 121.108353 0.0 137.822525 0.0 137.824051 0.0 137.825592 0.0 137.831726 146321.265625 137.837891 0.0 137.839432 0.0 137.840973 0.0 138.074585 0.0 138.076126 0.0 138.077667 0.0 138.079208 0.0 138.091522 14523111.0 138.105408 0.0 138.106949 0.0 138.10849 0.0 154.110443 0.0 154.112259 0.0 154.114075 0.0 154.121338 131576.109375 154.128784 0.0 154.1306 0.0 154.132416 0.0 180.081528 0.0 180.083817 0.0 180.086105 0.0 180.102158 6012040.5 180.11821 0.0 180.120499 0.0 180.122787 0.0 202.015869 0.0 202.0186 0.0 202.021317 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338727 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338727 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338727 SCANS=322 79.204018 0.0 79.204689 0.0 79.205353 0.0 81.02887 0.0 81.029556 0.0 81.030251 0.0 81.033714 101254.398438 81.037155 0.0 81.037849 0.0 81.038544 0.0 85.020752 0.0 85.021492 0.0 85.02224 0.0 85.028931 9664807.0 85.035606 0.0 85.036354 0.0 85.037094 0.0 86.056282 0.0 86.057045 0.0 86.0578 0.0 86.060829 47312.683594 86.063828 0.0 86.064583 0.0 86.065346 0.0 91.034447 0.0 91.035271 0.0 91.036095 0.0 91.039391 69993.320312 91.043419 0.0 91.044243 0.0 91.045067 0.0 91.04837 0.0 91.049194 0.0 91.050018 0.0 91.054962 377376.03125 91.060181 0.0 91.061005 0.0 91.061829 0.0 93.063377 0.0 93.064232 0.0 93.065079 0.0 93.07019 751453.25 93.075951 0.0 93.076797 0.0 93.077652 0.0 95.043495 0.0 95.044373 0.0 95.045258 0.0 95.049652 82288.984375 95.054047 0.0 95.054932 0.0 95.055809 0.0 97.020599 0.0 97.021507 0.0 97.022415 0.0 97.028763 1641629.25 97.035088 0.0 97.035988 0.0 97.036896 0.0 98.053986 0.0 98.054901 0.0 98.055824 0.0 98.060432 102160.9375 98.065033 0.0 98.065956 0.0 98.066872 0.0 98.652588 0.0 98.653519 0.0 98.654449 0.0 98.658165 40825.929688 98.661896 0.0 98.662819 0.0 98.66375 0.0 99.036644 0.0 99.037582 0.0 99.038513 0.0 99.044121 839514.125 99.050804 0.0 99.051743 0.0 99.052673 0.0 101.016113 0.0 101.017075 0.0 101.018036 0.0 101.023811 424693.1875 101.029442 47056.789062 101.033287 0.0 101.034248 0.0 101.03521 0.0 101.854156 0.0 101.855133 0.0 101.85611 0.0 101.860985 47831.667969 101.864891 0.0 101.865868 0.0 101.866844 0.0 103.047287 0.0 103.048279 0.0 103.049271 0.0 103.05423 345478.0625 103.060135 0.0 103.061127 0.0 103.062119 0.0 109.021217 0.0 109.022301 0.0 109.023384 0.0 109.028778 240749.0 109.034149 0.0 109.035233 0.0 109.036308 0.0 114.04863 0.0 114.049782 0.0 114.050941 0.0 114.055565 67303.375 114.060204 0.0 114.061356 0.0 114.062515 0.0 115.030006 0.0 115.031181 0.0 115.032349 0.0 115.039368 551935.4375 115.046333 0.0 115.047508 0.0 115.048676 0.0 121.03891 0.0 121.040169 0.0 121.041435 0.0 121.042702 0.0 121.043961 0.0 121.045227 0.0 121.046486 0.0 121.047752 0.0 121.049011 0.0 121.050278 0.0 121.051544 0.0 121.065437 33142258.0 121.078072 0.0 121.079338 0.0 121.080605 0.0 121.081863 0.0 121.08313 0.0 121.084396 0.0 121.085655 0.0 121.086922 0.0 121.088188 0.0 121.089447 0.0 121.090714 0.0 121.091957 0.0 121.093216 0.0 121.094482 0.0 121.095749 0.0 127.021896 0.0 127.023254 0.0 127.024612 0.0 127.02597 0.0 127.039551 10399026.0 127.053093 0.0 127.054451 0.0 127.055809 0.0 132.056656 0.0 132.05809 0.0 132.059525 0.0 132.065292 49591.242188 132.071045 0.0 132.072479 0.0 132.073929 0.0 133.03804 0.0 133.03949 0.0 133.040955 0.0 133.049683 188341.796875 133.056915 0.0 133.05838 0.0 133.05983 0.0 138.077591 0.0 138.079132 0.0 138.080658 0.0 138.091446 2719352.0 138.102264 0.0 138.103806 0.0 138.105347 0.0 144.054733 0.0 144.056381 0.0 144.058014 0.0 144.064575 44306.332031 144.071182 0.0 144.07283 0.0 144.074463 0.0 145.028946 0.0 145.030609 0.0 145.032257 0.0 145.03392 0.0 145.048828 5006119.5 145.062042 101759.578125 145.067017 0.0 145.068665 0.0 145.070328 0.0 163.044571 0.0 163.046539 0.0 163.048523 0.0 163.060364 451330.78125 163.072372 0.0 163.074356 0.0 163.076324 0.0 180.069946 0.0 180.072235 0.0 180.074524 0.0 180.085999 362751.1875 180.102036 1320206.25 180.118164 0.0 180.120453 0.0 180.122742 0.0 185.985504 0.0 185.9879 0.0 185.990311 0.0 185.999939 55289.152344 186.009567 0.0 186.011963 0.0 186.014374 0.0 202.015823 0.0 202.018539 0.0 202.021271 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338728 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338728 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338728 SCANS=323 56.965126 5343.932617 67.63826 776.913452 72.593552 883.49585 77.847153 858.605896 78.459534 825.395935 80.04953 1303.535645 81.801346 835.809265 82.488564 817.985718 94.064949 1525.619629 97.991364 2236.86792 116.001785 1921.278931 116.971878 1623.017578 120.080353 1044.198486 121.064392 14503.893555 136.633041 1047.608276 138.09108 5014.141602 140.067963 1790.851196 147.804733 910.194153 156.968033 1313.578979 167.954819 959.094482 179.06459 1369.442017 180.101898 3301.50708 END IONS BEGIN IONS TITLE=CCMSLIB00016338729 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338729 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338729 SCANS=324 62.075405 728.642029 64.606552 680.82312 66.836258 829.971863 95.03669 859.182922 121.064713 27362.296875 122.068184 1538.563721 138.090973 1265.214844 141.878937 895.036682 156.825775 915.345337 174.98587 958.68634 179.062622 974.625854 END IONS BEGIN IONS TITLE=CCMSLIB00016338730 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338730 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338730 SCANS=325 51.775318 675.701538 53.954243 677.357971 56.965221 6382.654297 59.049751 1184.433594 59.952526 744.114685 60.0326 655.341492 60.044884 1158.477173 60.47559 881.540161 66.156532 930.530945 73.188232 838.719788 76.728493 836.532349 84.959869 1803.980225 89.950104 764.327515 91.05407 861.491211 93.069847 2257.612793 97.991325 1182.148315 103.055031 1085.987183 105.033867 899.587708 107.935211 882.870911 111.488174 925.665039 111.96843 11915.269531 116.002266 3857.943115 120.081467 969.251343 121.064621 107831.960938 122.068359 5106.138184 124.05117 1169.644897 129.979248 5033.814453 131.166473 982.993103 134.012604 1603.959717 138.091156 29499.871094 138.10112 1532.69397 139.963364 1303.340942 139.982025 1475.230347 140.068558 1060.378174 155.974869 1143.296021 156.976639 1079.951538 157.974533 1884.847778 157.993439 5603.871094 160.056168 1334.278931 162.008301 1344.694214 162.091446 4981.024902 163.087082 1118.471069 169.081497 1010.008728 174.986115 1300.08252 179.061218 1071.387939 179.154343 4020.289307 180.1017 12998.519531 180.137924 17799.486328 181.056351 5049.98584 181.071625 29832.943359 181.096191 8859.526367 189.349258 980.670898 END IONS BEGIN IONS TITLE=CCMSLIB00016338731 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338731 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338731 SCANS=326 50.297016 787.472351 54.821285 834.399109 58.874664 799.987305 59.049625 1572.713379 65.039497 766.408203 80.049965 1165.518799 82.527336 824.427551 82.553375 878.080017 84.959763 4182.000488 86.096405 1893.378662 91.053986 1122.531494 93.069771 4958.506836 103.054169 985.344055 105.033218 1671.86499 111.968361 16901.03125 121.064758 119085.0 122.068207 4700.876953 124.050705 6445.98877 129.978989 9126.699219 134.059738 1158.795776 135.065842 1954.688354 136.111862 11285.455078 137.082153 2150.361572 138.066483 1352.802734 138.091476 7540.321289 139.963562 2209.34375 139.982285 2343.164062 142.060501 1338.485229 149.030487 817.667419 153.138718 1178.523315 156.974792 1476.798462 156.996689 1490.641235 157.974197 3855.439697 157.992538 5130.058594 162.007553 4146.376953 163.061234 971.528564 174.984711 3424.549072 179.062408 1170.157471 180.066269 1056.590454 180.101486 7503.589844 181.071899 90481.648438 181.132584 4071.827637 END IONS BEGIN IONS TITLE=CCMSLIB00016338732 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338732 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338732 SCANS=327 56.96529 3565.895508 64.85128 823.005615 68.633118 775.743958 70.229996 803.689758 84.199913 890.641663 85.284325 852.774536 85.389496 757.060547 91.58696 941.474365 97.991302 1578.937866 116.001541 1413.474609 116.971893 2214.711182 121.064659 15661.3125 122.62915 901.324951 127.122269 758.962646 127.694031 778.498718 138.090256 1113.718628 140.068756 990.235046 149.763824 1056.351929 END IONS BEGIN IONS TITLE=CCMSLIB00016338733 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338733 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338733 SCANS=328 70.06601 890.859619 71.049873 614.737671 79.054909 944.080994 88.039932 903.054993 90.948189 612.569336 93.070419 1870.51062 95.049797 1159.126465 95.658112 725.166565 100.024719 1032.249756 103.969719 615.42334 106.066139 1615.388672 108.044868 2322.080566 109.138382 625.912231 110.06044 991.250549 110.072182 621.291138 116.972519 2285.887207 117.979797 2636.066162 120.081123 3449.598389 120.08931 615.163269 121.031006 655.509216 121.065094 32066.636719 121.074562 752.392029 122.060501 1311.756836 124.039528 914.030029 124.076164 1330.79248 132.966965 873.095215 134.060074 5833.696289 134.096664 3552.756104 136.076935 723.545532 137.083862 1360.552734 138.056412 1522.076904 138.091721 1921.213989 152.070587 9280.240234 152.107162 3450.142578 162.054825 1624.909668 162.0914 5600.462891 162.110703 1634.180054 174.939209 1062.489014 174.986023 742.560913 180.028976 1572.103027 180.065918 8837.118164 180.087631 5366.471191 180.102234 21021.550781 180.120865 3567.91333 180.13678 1504.794556 181.072159 1648.906982 181.097153 1203.731079 END IONS BEGIN IONS TITLE=CCMSLIB00016338734 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338734 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338734 SCANS=329 56.965256 4308.587891 60.424416 755.103882 61.861019 785.279541 72.850258 805.251831 73.135216 784.426941 97.991341 1361.411865 116.971863 3416.5896 121.06459 23979.378906 134.01181 929.706055 138.090988 1762.304321 152.527847 887.59259 180.066742 1573.84021 197.25116 1088.909302 END IONS BEGIN IONS TITLE=CCMSLIB00016338735 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338735 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338735 SCANS=330 51.231041 760.791443 51.23634 659.455322 56.938335 727.173279 56.965199 1961.08667 97.991142 1697.571899 116.001549 971.084473 116.971703 1645.696167 121.064629 26429.820312 138.090851 1271.914185 146.602081 882.003967 179.062683 1731.710205 180.064392 935.172974 END IONS BEGIN IONS TITLE=CCMSLIB00016338736 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338736 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338736 SCANS=331 56.965206 5992.134277 69.109276 764.40033 73.005844 918.944641 84.285492 728.731995 93.069405 1437.132568 97.99131 1985.077759 112.264046 890.540405 116.972061 4951.828613 118.880951 926.781799 121.064751 14890.805664 138.09108 1195.051025 140.173126 855.61615 185.118439 939.750793 END IONS BEGIN IONS TITLE=CCMSLIB00016338737 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338737 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338737 SCANS=332 79.204018 0.0 79.204689 0.0 79.20536 0.0 81.029564 0.0 81.030258 0.0 81.030945 0.0 81.034409 6980.369629 81.037163 0.0 81.037857 0.0 81.038544 0.0 85.022247 0.0 85.022987 0.0 85.023735 0.0 85.028938 256742.8125 85.034126 0.0 85.034866 0.0 85.035614 0.0 86.055534 0.0 86.05629 0.0 86.057045 0.0 86.060074 7290.060059 86.06385 0.0 86.064606 0.0 86.065361 0.0 88.661316 0.0 88.662109 0.0 88.662903 0.0 88.666069 5166.338867 88.669266 0.0 88.670052 0.0 88.670845 0.0 91.047676 0.0 91.0485 0.0 91.049324 0.0 91.055099 51579.453125 91.059166 0.0 91.05999 0.0 91.060814 0.0 92.950882 0.0 92.951736 0.0 92.952583 0.0 92.955986 5055.055664 92.959465 0.0 92.960312 0.0 92.961159 0.0 93.063271 0.0 93.064117 0.0 93.064972 0.0 93.070084 105953.304688 93.076088 0.0 93.076942 0.0 93.077789 0.0 95.042755 0.0 95.04364 0.0 95.044518 0.0 95.049789 35790.707031 95.054932 0.0 95.055809 0.0 95.056686 0.0 97.021507 0.0 97.022415 0.0 97.023323 0.0 97.028763 45283.039062 97.03418 0.0 97.035088 0.0 97.035995 0.0 98.605209 0.0 98.60614 0.0 98.607071 0.0 98.610786 4639.550781 98.614494 0.0 98.615425 0.0 98.616356 0.0 99.037575 0.0 99.038513 0.0 99.039444 0.0 99.044121 26009.361328 99.049721 0.0 99.050652 0.0 99.05159 0.0 101.016922 0.0 101.017883 0.0 101.018852 0.0 101.023666 8573.211914 101.027397 0.0 101.028358 0.0 101.029327 0.0 103.046173 0.0 103.047165 0.0 103.048157 0.0 103.049156 0.0 103.054115 54858.21875 103.060104 0.0 103.061104 0.0 103.062096 0.0 115.032333 0.0 115.033501 0.0 115.034668 0.0 115.039352 6606.298828 115.044029 0.0 115.045197 0.0 115.046371 0.0 116.108276 0.0 116.109467 0.0 116.110649 0.0 116.115402 5176.911133 116.120117 0.0 116.121307 0.0 116.122498 0.0 120.562866 0.0 120.564117 0.0 120.565376 0.0 120.570396 5549.259766 120.575417 0.0 120.576675 0.0 120.577934 0.0 121.038918 0.0 121.040176 0.0 121.041443 0.0 121.042702 0.0 121.043968 0.0 121.045235 0.0 121.046494 0.0 121.04776 0.0 121.049019 0.0 121.050285 0.0 121.051544 0.0 121.065422 5165449.0 121.078079 0.0 121.079346 0.0 121.080612 0.0 121.081871 0.0 121.083138 0.0 121.084404 0.0 121.085663 0.0 121.086914 0.0 121.088173 0.0 121.089439 0.0 121.090706 0.0 127.027336 0.0 127.028694 0.0 127.030052 0.0 127.039558 256587.765625 127.050331 0.0 127.051689 0.0 127.053047 0.0 138.074509 0.0 138.07605 0.0 138.077591 0.0 138.091446 435651.25 138.106857 6566.206543 138.113098 0.0 138.114639 0.0 138.11618 0.0 145.035583 0.0 145.037247 0.0 145.038895 0.0 145.048843 119279.695312 145.060425 0.0 145.062088 0.0 145.063751 0.0 150.19606 0.0 150.197815 0.0 150.199554 0.0 150.206543 5173.127441 150.213547 0.0 150.215286 0.0 150.217026 0.0 163.06044 0.0 163.062408 0.0 163.064392 0.0 163.076233 20744.621094 163.086182 0.0 163.08815 0.0 163.090134 0.0 166.037582 0.0 166.039612 0.0 166.041641 0.0 166.049759 6096.887207 166.057846 0.0 166.059875 0.0 166.061905 0.0 171.928986 0.0 171.931122 0.0 171.933258 0.0 171.941818 5233.162109 171.950714 0.0 171.95285 0.0 171.954987 0.0 180.003799 0.0 180.006088 0.0 180.008377 0.0 180.022125 49791.921875 180.033295 0.0 180.035583 0.0 180.037872 0.0 180.05162 0.0 180.053909 0.0 180.056198 0.0 180.065369 7168.434082 180.076828 0.0 180.088287 15973.750977 180.101837 237676.71875 180.118103 0.0 180.120392 0.0 180.122681 0.0 180.124969 0.0 180.127274 0.0 180.136444 8413.330078 180.147903 0.0 180.150208 0.0 180.152496 0.0 202.015762 0.0 202.018478 0.0 202.02121 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338738 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338738 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338738 SCANS=333 56.963924 565.675415 56.964127 1758.7948 56.964333 5039.535156 56.964535 15602.458008 56.964741 34964.8125 56.964943 56239.253906 56.965149 62523.410156 56.965351 43048.199219 56.965553 22575.378906 56.965759 6072.546387 56.965961 1367.702271 56.966167 1357.188965 59.702469 158.2061 59.702686 287.742126 59.702908 351.355286 59.703125 308.516815 59.703342 190.92215 60.938015 138.185333 60.93824 245.396393 60.938465 290.03653 60.938694 236.66394 60.938919 123.859444 61.218472 180.47818 61.218697 306.754791 61.218925 347.145477 61.219151 269.371521 61.219379 131.84169 62.92601 145.801254 62.926247 266.909393 62.926483 319.375702 62.92672 255.71785 62.926956 118.92173 64.535049 215.620712 64.535294 282.403778 64.535538 280.532745 64.535782 238.873428 64.536026 194.279266 68.048698 87.160934 68.048965 271.160156 68.049232 523.39032 68.0495 680.076233 68.049767 617.224426 68.050034 380.713257 68.050301 150.487488 70.064072 140.962097 70.064346 797.743591 70.064621 2308.547363 70.064903 3941.760498 70.065178 5095.934082 70.06546 4028.746582 70.065735 2368.906006 70.066017 816.098267 70.066292 134.311829 72.871971 236.767487 72.872269 314.244904 72.872566 327.151245 72.872856 261.594849 72.873154 149.380081 73.580643 147.50618 73.580948 262.12265 73.581245 311.71817 73.581543 260.436829 73.581841 145.260925 74.974312 161.738754 74.974617 643.550598 74.974922 1389.76355 74.975235 2194.917236 74.97554 2244.782227 74.975845 1444.603271 74.976158 680.609192 74.976463 142.691422 78.792664 125.081711 78.792992 248.823807 78.793327 306.110382 78.793655 253.47673 78.793991 138.920212 80.612259 140.615524 80.612602 289.976227 80.612946 420.813629 80.613289 469.873688 80.613632 414.335022 80.613976 287.57547 80.614319 159.549377 82.064156 135.027664 82.064507 335.26889 82.064857 520.545288 82.065216 555.356628 82.065567 411.492828 82.065918 199.955322 85.28392 105.277466 85.284294 229.033051 85.284668 290.039673 85.285042 237.521179 85.285416 115.03511 86.095253 136.978394 86.095634 315.812622 86.096016 494.628937 86.09639 564.788452 86.096771 474.567474 86.097145 281.67981 86.097527 110.151329 87.741005 128.28302 87.741394 263.443665 87.741783 334.392731 87.74218 279.218933 87.742569 143.714249 89.96698 116.896317 89.967384 254.207458 89.967789 340.268036 89.968193 295.379639 89.968605 150.897186 91.05352 144.655167 91.053932 286.2771 91.054344 355.731537 91.054756 304.622925 91.055168 174.842331 93.068588 178.617859 93.069008 741.006653 93.069435 1372.354126 93.069862 1899.70459 93.07029 1602.082275 93.070717 970.472168 93.071136 368.746674 93.071564 157.913834 97.988701 282.391235 97.989159 897.37738 97.989624 3823.983398 97.990082 14023.24707 97.99054 33347.5 97.991005 54415.886719 97.991463 61831.019531 97.99192 43434.917969 97.992378 23482.201172 97.992844 7104.091309 97.993301 2104.422119 97.993759 1516.059937 97.994209 1641.243164 97.994667 1178.924561 97.995132 179.513535 98.959473 141.600479 98.959938 290.557434 98.960403 893.769714 98.960869 1524.855469 98.961334 1866.446899 98.961807 1351.847778 98.962273 715.081665 98.962738 249.188568 98.963203 101.965622 98.974411 174.270493 98.974876 284.794861 98.975342 318.212341 98.975815 248.286224 98.97628 123.255676 98.983284 141.674911 98.983749 341.111938 98.984215 486.297821 98.98468 470.165161 98.985153 312.905975 98.985619 133.976379 98.993561 197.261459 98.994026 416.282257 98.994492 550.072937 98.994957 490.65567 98.995422 288.510773 98.995895 99.148346 99.70874 116.056488 99.709213 237.276581 99.709686 311.402679 99.710159 293.254944 99.710625 199.594269 100.165909 143.813858 100.166389 253.280716 100.166862 294.525818 100.167336 245.337784 100.167816 142.358475 103.053055 207.732758 103.053551 430.379181 103.054047 585.453857 103.054543 558.16272 103.055038 367.935425 103.055534 150.561798 103.538445 222.733719 103.53894 320.089355 103.539444 331.241974 103.53994 252.581009 103.540443 136.192429 103.541939 133.064148 103.542442 272.093994 103.542938 381.705475 103.543442 390.807983 103.543938 296.524475 103.544441 163.215866 107.404945 147.988342 107.405472 266.51651 107.405998 307.400421 107.406525 241.007523 107.407051 118.631325 109.100159 152.194885 109.1007 245.656982 109.101242 282.782043 109.101776 230.36232 109.102318 118.851067 110.05912 160.929535 110.059669 301.240479 110.060219 374.665222 110.060768 330.917694 110.061317 198.921432 113.863983 192.126251 113.864555 330.306915 113.865135 387.925873 113.865707 328.386688 113.866287 199.202713 114.951424 163.940536 114.952011 280.320221 114.952599 340.402679 114.953178 305.282928 114.953766 196.109985 115.99942 672.635864 116.000015 2996.711426 116.00061 9597.020508 116.001198 17489.144531 116.001793 24570.505859 116.002388 21303.363281 116.002975 13056.09668 116.003571 5420.323242 116.004166 1480.480957 116.004753 439.139709 116.005348 380.991028 116.005943 253.99118 116.006531 243.946976 116.96946 104.397255 116.970062 521.350098 116.970657 1747.27002 116.97126 3271.639893 116.971863 4712.575684 116.972458 4159.710938 116.973061 2506.723145 116.973656 983.226929 116.974258 164.886688 116.984344 162.588516 116.984947 383.230713 116.98555 585.769958 116.986145 616.00116 116.986748 449.876282 116.98735 213.402802 117.003548 109.974709 117.00415 274.206573 117.004753 419.540497 117.005348 432.950653 117.005951 295.364532 117.006554 114.180634 121.061172 665.072327 121.061806 1980.866455 121.062439 8903.371094 121.063072 33201.5 121.063698 78746.640625 121.064331 128323.890625 121.064964 145220.765625 121.065598 101879.882812 121.066231 55140.144531 121.066856 17115.957031 121.06749 5437.128906 121.068123 3699.894287 121.068756 3457.770996 121.069389 2167.010254 121.070015 248.5233 122.065285 55.095325 122.065926 506.723694 122.066559 2086.531494 122.0672 4120.922852 122.067841 6115.281738 122.068481 5615.952148 122.069122 3519.260742 122.069763 1580.070435 122.070396 508.01889 122.071037 240.897507 125.068474 64.090515 125.06913 507.446533 125.069794 1389.053833 125.070457 2342.223877 125.071121 2764.716797 125.071785 1979.759033 125.072449 1082.756958 125.073112 312.864014 125.073776 15.253224 126.966225 175.069077 126.966904 320.632996 126.967575 378.430908 126.968254 296.681763 126.968933 137.521027 128.612274 187.776245 128.612976 316.536652 128.613663 388.672272 128.614349 363.630493 128.615051 253.95842 128.615738 120.083084 134.010223 176.47522 134.010956 455.630432 134.011688 1135.942261 134.012436 1437.075562 134.013168 1123.551392 134.013901 512.246338 134.014633 216.387589 134.994751 171.099075 134.995499 368.188629 134.996246 492.590332 134.996994 447.134552 134.997726 271.468231 134.998474 94.237869 135.078842 195.651611 135.07959 286.605225 135.080338 309.141296 135.08107 251.566925 135.081818 153.991104 135.089264 123.650337 135.090012 323.330627 135.090759 519.952698 135.091492 572.241821 135.092239 434.372101 135.092987 211.03067 138.052109 94.311501 138.052872 285.066833 138.05365 800.321594 138.054413 1379.408081 138.055176 1634.415405 138.055954 1140.33606 138.056717 582.254761 138.057495 184.826096 138.087524 69.389145 138.088287 604.777222 138.08905 2320.037842 138.089828 6896.859375 138.090591 11811.082031 138.09137 15398.547852 138.092133 12108.769531 138.092911 7126.57666 138.093674 2428.786865 138.094437 603.838562 138.095215 134.182144 139.015503 237.098969 139.016281 679.703552 139.017059 1238.521851 139.017838 1625.200562 139.018616 1243.135132 139.019394 712.095215 139.020172 232.659851 139.048157 141.182999 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152.106125 365.100464 152.10701 414.745056 152.107895 319.331085 152.108795 156.24147 153.097458 83.717285 153.098358 259.324402 153.099258 1253.787842 153.100159 4467.380371 153.101059 8588.388672 153.101959 12575.446289 153.102859 11459.635742 153.103745 7144.290039 153.104645 3138.641846 153.105545 895.932556 153.106445 365.708405 153.107361 389.321198 153.108246 349.843658 153.109146 225.025482 153.135117 35.457314 153.136017 541.8078 153.136902 1400.651001 153.137802 2325.469971 153.138702 2670.365723 153.139603 1922.312744 153.140503 1063.062378 153.141403 347.701202 153.142303 160.068909 161.093292 183.5103 161.094254 436.280243 161.09523 703.076294 161.096191 815.754089 161.097168 694.805725 161.098129 428.833527 161.099106 191.753311 162.05159 188.236206 162.052567 510.082092 162.053543 1123.668091 162.05452 1775.262695 162.055496 1741.243408 162.056488 1091.666138 162.057465 481.339111 162.058441 141.733871 162.088776 178.818451 162.089752 414.23349 162.090729 615.421997 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799.649719 179.127289 439.924744 179.128418 162.849045 179.138657 105.281456 179.139786 285.499817 179.14093 759.514343 179.142059 1289.55542 179.143204 1514.632568 179.144333 1066.717163 179.145477 542.477234 179.146606 240.130859 179.151154 240.793945 179.152298 462.315063 179.153427 692.174194 179.154572 773.734741 179.155716 633.795593 179.156845 364.440552 179.15799 145.24855 180.008163 108.322067 180.009308 281.22644 180.010452 464.807098 180.011597 539.837219 180.012741 455.411835 180.013885 276.101654 180.015045 113.577934 180.045959 217.163986 180.047104 375.251984 180.048264 425.599335 180.049408 329.277863 180.050552 167.418793 180.060944 240.092606 180.062088 966.092346 180.063232 3005.168213 180.064377 5265.789551 180.065521 7036.803223 180.066666 5720.612793 180.06781 3369.829834 180.06897 1154.043579 180.070114 149.572708 180.076904 6.929483 180.078049 1008.611328 180.079193 2324.281494 180.080338 3324.598877 180.081482 2983.752197 180.082626 1916.573608 180.083771 1044.793823 180.084915 1291.22998 180.086075 2533.325684 180.087219 3931.612305 180.088364 4463.825195 180.089508 3184.678955 180.090652 1036.860474 180.09639 393.613129 180.097534 2126.633545 180.098679 8202.15625 180.099823 20820.638672 180.100967 34643.1875 180.102112 40758.96875 180.103256 29203.25 180.104416 16134.652344 180.10556 4920.083984 180.106705 1388.760864 180.107849 951.427917 180.108994 1114.913574 180.110138 1241.973267 180.111282 1453.978394 180.112427 1302.069092 180.113571 1058.05249 180.114716 922.304688 180.11586 327.795959 180.11702 42.579453 180.118164 554.932312 180.119308 1550.342163 180.120453 2392.223145 180.121597 2752.888184 180.122742 1976.762939 180.123886 1041.251099 180.125031 301.931702 180.12619 171.65979 180.134308 252.3396 180.135468 1144.206421 180.136612 2417.4729 180.137756 3805.565186 180.138901 3739.671875 180.140045 2342.761475 180.14119 1062.012085 180.142334 251.863663 180.143494 150.34285 180.144531 317.891479 180.145676 455.97345 180.14682 359.100098 180.147964 298.333069 180.149109 305.750946 180.150253 294.716003 180.151413 214.017059 180.172043 213.616943 180.173187 291.480255 180.174347 307.672333 180.175491 249.853638 180.176636 143.871826 181.038712 81.480209 181.039871 645.395813 181.041016 1587.667969 181.042175 2616.484863 181.043335 2760.576904 181.044479 1804.538696 181.045639 871.936279 181.046799 311.204468 181.047943 351.411621 181.049103 466.05722 181.050262 501.748535 181.051422 350.221924 181.052567 160.631195 181.05719 131.460007 181.05835 321.040527 181.059509 555.567261 181.060654 690.319092 181.061813 656.870056 181.062973 508.990356 181.064117 325.610962 181.065277 156.001282 181.069901 91.195084 181.07106 347.627045 181.072205 1314.253662 181.073364 4439.272461 181.074524 8463.069336 181.075684 12189.251953 181.076828 10603.705078 181.077988 6468.034668 181.079147 2766.705811 181.080292 858.16449 181.081451 531.522888 181.082611 1107.636597 181.083771 2009.651611 181.084915 2317.614258 181.086075 1545.150635 181.087234 824.824768 181.091858 683.743958 181.093018 3777.308594 181.094177 13988.888672 181.095337 29702.6875 181.096481 46772.636719 181.097641 48334.835938 181.098801 31899.697266 181.099945 16097.515625 181.101105 4736.833984 181.102264 1707.300903 181.103409 1712.094238 181.104568 1916.3302 181.105728 1707.492676 181.106873 348.095245 181.108032 3.302899 181.118484 227.915359 181.119644 1051.31189 181.120804 2187.839111 181.121948 2962.194824 181.123108 2818.653809 181.124268 1815.402344 181.125427 511.040375 181.128891 315.520691 181.130051 1647.05957 181.131195 5197.775879 181.132355 9025.530273 181.133514 11817.791992 181.134674 9269.719727 181.135818 5459.66748 181.136978 1812.86084 181.138138 458.483337 181.139297 240.028137 181.140396 398.856903 181.141556 767.030518 181.142715 282.425507 181.143875 13.395725 184.297943 156.729172 184.299133 273.361511 184.300308 338.103394 184.301498 308.650879 184.302689 203.231888 192.53717 182.731247 192.538437 321.199524 192.539703 401.996948 192.54097 385.617584 192.542236 287.090179 192.543503 161.630615 END IONS BEGIN IONS TITLE=CCMSLIB00016338739 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338739 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338739 SCANS=334 70.970306 706.845947 71.295563 711.413391 74.747169 683.745483 78.983002 659.89917 79.054787 1040.503296 80.049911 784.248901 80.965508 702.070435 81.033981 1037.022095 82.065895 729.63678 86.006409 4355.265137 91.054405 1479.550293 93.070435 3522.303223 94.065468 823.959717 95.04966 1915.661743 96.044655 733.326721 103.05468 1490.711182 106.065468 2438.996582 107.049591 1003.381592 108.044746 1819.71167 108.081116 819.847107 109.629662 609.343262 110.060562 1226.201416 113.035004 5559.258789 115.964485 753.256714 117.979935 1315.106079 120.055916 2777.310547 120.081093 6521.359375 121.065041 51365.8125 121.075134 2098.550781 124.039505 1132.646606 124.075623 830.704956 125.578079 864.652649 129.995773 8522.525391 134.060165 4661.73584 134.096115 5379.30127 138.054688 818.390808 138.091675 4845.597168 138.101547 1173.916992 144.055649 1078.950317 148.006393 675.490662 152.069855 3779.401855 152.106934 4089.124756 162.054611 3693.468506 162.066315 25575.642578 162.091064 6230.359375 163.12291 2532.716064 174.984924 2540.625244 180.022339 12247.176758 180.064301 7427.286621 180.079224 1273.483887 180.101593 20247.322266 180.137573 1577.371704 END IONS BEGIN IONS TITLE=CCMSLIB00016338740 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338740 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338740 SCANS=335 72.937973 1339.707031 79.054863 718.40802 80.050087 1015.138428 83.9515 559.313904 87.441757 877.633362 90.948547 877.231262 91.055107 2013.578857 93.070297 4337.853027 94.065666 703.840088 95.049835 1159.666138 97.938896 816.759094 97.991768 3756.352783 103.054916 1655.529175 106.065376 1635.508667 108.0448 4447.712402 108.736588 773.539062 110.060692 1199.55835 110.096146 679.585571 112.076324 2345.643066 113.963974 4284.637207 115.964989 817.986389 116.00235 6838.044434 116.972099 6410.875488 117.070328 737.927185 120.081062 8656.454102 121.057053 1435.885254 121.065002 66984.273438 121.077782 736.41449 122.060394 906.343567 128.950958 696.870789 131.975006 3066.824707 133.960419 764.791748 134.012299 3812.063232 134.060654 2082.615479 134.096481 5570.22998 135.055527 678.960938 135.079971 1040.508423 138.055573 1848.524902 138.091385 6788.689453 138.100815 1242.722046 139.018585 1230.397217 139.988083 1690.010498 146.961685 1173.32959 147.963715 831.05304 152.071167 3103.328369 152.106995 5389.440918 155.97551 1826.786377 156.975662 2236.217285 162.091309 5569.212891 174.98465 6625.417969 175.026886 885.556702 180.064774 5267.692871 180.101303 16855.251953 180.139297 2590.125977 198.000702 724.461121 END IONS BEGIN IONS TITLE=CCMSLIB00016338741 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338741 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338741 SCANS=336 51.086285 770.748962 53.511559 828.17804 56.965164 3701.234375 59.101612 670.40448 62.20866 835.016235 62.759628 816.293274 65.797478 731.167358 67.139275 874.825562 74.169052 792.128784 97.990952 1441.013184 116.971916 1444.722534 121.064781 27269.353516 138.091217 1859.721436 145.341309 813.985962 179.063431 1439.309937 180.066116 1384.161743 END IONS BEGIN IONS TITLE=CCMSLIB00016338742 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338742 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338742 SCANS=337 53.505577 752.564941 56.965206 1508.033325 67.814774 787.944275 97.991127 980.665894 121.064735 18485.746094 138.092056 985.389832 179.063782 1995.679932 193.939682 1031.908691 END IONS BEGIN IONS TITLE=CCMSLIB00016338743 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338743 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338743 SCANS=338 53.349487 763.996704 53.683056 821.831421 54.89933 707.409851 57.23608 728.410889 62.057827 805.334656 92.269753 777.505066 93.070442 1449.28125 121.064667 28424.693359 138.091888 1622.642822 140.068634 919.940735 158.447174 843.675903 179.06395 2096.145996 180.06633 1304.656006 198.299896 1087.456909 END IONS BEGIN IONS TITLE=CCMSLIB00016338744 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338744 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338744 SCANS=339 79.203926 0.0 79.204597 0.0 79.205269 0.0 85.023643 0.0 85.024391 0.0 85.025131 0.0 85.028847 8441.086914 85.032562 0.0 85.03331 0.0 85.03405 0.0 86.055458 0.0 86.056213 0.0 86.056969 0.0 86.059998 1801.167725 86.063004 0.0 86.063759 0.0 86.064514 0.0 91.048378 0.0 91.04921 0.0 91.050034 0.0 91.054977 12439.936523 91.059074 0.0 91.059898 0.0 91.060722 0.0 93.063095 0.0 93.06395 0.0 93.064796 0.0 93.069908 27189.416016 93.075874 0.0 93.076729 0.0 93.077583 0.0 93.936966 0.0 93.937836 0.0 93.938698 0.0 93.942154 2267.303955 93.945602 0.0 93.946465 0.0 93.947327 0.0 95.043419 0.0 95.044296 0.0 95.045174 0.0 95.049568 4923.539062 95.053917 0.0 95.054802 0.0 95.055679 0.0 103.047188 0.0 103.04818 0.0 103.049171 0.0 103.054131 13125.908203 103.060036 0.0 103.061028 0.0 103.062019 0.0 111.973503 0.0 111.974625 0.0 111.975746 0.0 111.980247 2009.787842 111.984726 0.0 111.985847 0.0 111.986969 0.0 114.963211 0.0 114.964386 0.0 114.965553 0.0 114.97023 2045.974365 114.974854 0.0 114.976021 0.0 114.977196 0.0 121.04763 0.0 121.048897 0.0 121.050156 0.0 121.051422 0.0 121.065323 1351133.375 121.077972 0.0 121.079239 0.0 121.080505 0.0 121.081764 0.0 121.083031 0.0 121.08429 0.0 121.085556 0.0 121.086784 0.0 121.088051 0.0 121.089317 0.0 121.090576 0.0 127.029922 0.0 127.031281 0.0 127.032639 0.0 127.039429 2962.643799 127.044861 0.0 127.046219 0.0 127.047577 0.0 138.077545 0.0 138.079086 0.0 138.080627 0.0 138.0914 131152.515625 138.102203 0.0 138.103745 0.0 138.105286 0.0 162.063538 0.0 162.065491 0.0 162.067444 0.0 162.075272 2869.831299 162.085052 0.0 162.087006 0.0 162.088974 0.0 163.048447 0.0 163.050415 0.0 163.052383 0.0 163.060287 2616.711182 163.068253 0.0 163.070221 0.0 163.072205 0.0 168.033905 0.0 168.03598 0.0 168.03804 0.0 168.04837 4609.634277 168.058762 0.0 168.060822 0.0 168.062881 0.0 178.049362 0.0 178.051605 0.0 178.053864 0.0 178.062881 2252.248535 178.071915 0.0 178.074173 0.0 178.076416 0.0 180.003372 0.0 180.005661 0.0 180.00795 0.0 180.021698 29437.373047 180.035416 0.0 180.03772 0.0 180.040009 0.0 180.051468 0.0 180.053757 0.0 180.056046 0.0 180.065216 3803.851318 180.076675 0.0 180.085846 3306.700195 180.101578 70943.007812 180.118073 0.0 180.120361 0.0 180.12265 0.0 199.010193 0.0 199.012848 0.0 199.015518 0.0 199.026169 2287.208984 199.036819 0.0 199.03949 0.0 199.042145 0.0 202.015717 0.0 202.018433 0.0 202.021164 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338745 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338745 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338745 SCANS=340 56.862427 821.394653 56.965118 1420.10144 77.024879 1269.148315 92.591827 818.293579 92.951202 839.478577 116.001724 1394.450317 116.97229 1461.651611 121.064537 19308.666016 122.067963 988.800415 127.132553 873.854431 127.810768 814.001282 138.091248 1079.073486 179.064255 1012.558655 180.065704 2093.341309 185.556305 832.671204 END IONS BEGIN IONS TITLE=CCMSLIB00016338746 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338746 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338746 SCANS=341 56.965206 3663.185303 60.335686 878.295837 62.706642 777.21936 87.702675 832.037964 97.991371 964.787659 115.176903 821.999084 116.971878 4093.328857 121.064667 23761.294922 138.091354 1251.340942 174.123672 869.441284 179.064056 1593.757446 END IONS BEGIN IONS TITLE=CCMSLIB00016338747 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338747 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338747 SCANS=342 79.203751 0.0 79.204414 0.0 79.205086 0.0 80.458755 0.0 80.459442 0.0 80.460121 0.0 80.46286 2221.562012 80.465576 0.0 80.466263 0.0 80.466942 0.0 85.023422 0.0 85.024162 0.0 85.02491 0.0 85.029373 10493.277344 85.033073 0.0 85.033821 0.0 85.034561 0.0 87.519958 0.0 87.520737 0.0 87.521515 0.0 87.52462 2195.499512 87.528427 0.0 87.529205 0.0 87.529984 0.0 91.048088 0.0 91.048912 0.0 91.049736 0.0 91.05468 23835.005859 91.059715 0.0 91.060547 0.0 91.061371 0.0 93.062912 0.0 93.063766 0.0 93.064613 0.0 93.07058 36415.617188 93.075661 0.0 93.076515 0.0 93.07737 0.0 94.05864 0.0 94.059502 0.0 94.060371 0.0 94.065559 43434.890625 94.070717 0.0 94.071587 0.0 94.072449 0.0 95.043167 0.0 95.044052 0.0 95.04493 0.0 95.049324 5001.940918 95.054733 0.0 95.055611 0.0 95.056488 0.0 103.047096 0.0 103.048088 0.0 103.04908 0.0 103.055038 18565.712891 103.059792 0.0 103.060783 0.0 103.061775 0.0 106.995819 0.0 106.996872 0.0 106.997925 0.0 107.002121 2229.122314 107.006317 0.0 107.007362 0.0 107.008415 0.0 108.036354 0.0 108.037422 0.0 108.038483 0.0 108.044876 7936.378906 108.050171 0.0 108.051239 0.0 108.052307 0.0 113.441826 0.0 113.442978 0.0 113.444122 0.0 113.448708 2074.217285 113.45327 0.0 113.454414 0.0 113.455559 0.0 117.061905 0.0 117.063103 0.0 117.064308 0.0 117.070312 3777.85498 117.07653 0.0 117.077736 0.0 117.078934 0.0 120.034523 0.0 120.035767 0.0 120.037018 0.0 120.044502 24684.257812 120.051758 0.0 120.053009 0.0 120.054253 0.0 120.072975 0.0 120.074219 0.0 120.07547 0.0 120.08046 2251.051758 120.085457 0.0 120.086708 0.0 120.087952 0.0 121.048607 0.0 121.049873 0.0 121.051132 0.0 121.052399 0.0 121.065033 1716013.0 121.07766 0.0 121.078918 0.0 121.080185 0.0 121.081451 0.0 121.08271 0.0 121.083977 0.0 121.085243 0.0 121.086472 0.0 121.087738 0.0 121.088997 0.0 121.090263 0.0 127.029594 0.0 127.030952 0.0 127.03231 0.0 127.039101 4040.58374 127.044495 0.0 127.045853 0.0 127.047211 0.0 134.050552 0.0 134.052017 0.0 134.053497 0.0 134.060852 3341.325439 134.066757 0.0 134.068222 0.0 134.069702 0.0 134.085892 0.0 134.087372 0.0 134.088852 0.0 134.096207 14940.198242 134.105026 0.0 134.106506 0.0 134.107971 0.0 135.082581 0.0 135.084061 0.0 135.085556 0.0 135.091507 2721.692139 135.097473 0.0 135.098953 0.0 135.100449 0.0 136.064819 0.0 136.06633 0.0 136.067841 0.0 136.075363 11502.685547 136.084381 0.0 136.085892 0.0 136.087402 0.0 138.044815 0.0 138.046356 0.0 138.047882 0.0 138.055588 3237.837891 138.061798 0.0 138.063339 0.0 138.06488 0.0 138.075653 0.0 138.077179 0.0 138.07872 0.0 138.091034 159078.421875 138.101746 0.0 138.103287 0.0 138.104828 0.0 138.10643 0.0 138.107971 0.0 138.109512 0.0 138.111053 0.0 152.058197 0.0 152.059982 0.0 152.061752 0.0 152.070648 4242.059082 152.079575 0.0 152.08136 0.0 152.08313 0.0 162.039627 0.0 162.04158 0.0 162.043533 0.0 162.055283 11136.96875 162.065063 0.0 162.067017 0.0 162.068985 0.0 162.078766 0.0 162.080719 0.0 162.082672 0.0 162.090515 2351.753174 162.100296 0.0 162.102249 0.0 162.104202 0.0 163.109253 0.0 163.111221 0.0 163.113205 0.0 163.123077 7364.001465 163.133026 0.0 163.134995 0.0 163.136978 0.0 168.035538 0.0 168.037598 0.0 168.039673 0.0 168.047943 3015.811768 168.058319 0.0 168.060394 0.0 168.062454 0.0 174.968292 0.0 174.97049 0.0 174.972687 0.0 174.983658 7554.318359 174.996826 0.0 174.999023 0.0 175.001221 0.0 177.039108 0.0 177.041351 0.0 177.043579 0.0 177.054749 3722.351562 177.06369 0.0 177.065918 0.0 177.068146 0.0 180.016617 0.0 180.018906 0.0 180.02121 0.0 180.030365 3256.577637 180.041824 0.0 180.050995 3567.06543 180.064774 43092.355469 180.078232 0.0 180.080521 0.0 180.082809 0.0 180.101151 87185.828125 180.119766 0.0 180.122055 0.0 180.124344 0.0 180.126633 0.0 180.138107 4197.06543 180.147339 0.0 180.149643 0.0 180.151932 0.0 188.16185 0.0 188.164307 0.0 188.166748 0.0 188.176544 2135.468262 188.18634 0.0 188.188797 0.0 188.191238 0.0 202.015121 0.0 202.017838 0.0 202.020569 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338748 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338748 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338748 SCANS=343 50.067539 794.716858 60.044712 937.575989 62.62706 800.007996 65.038948 1715.092896 67.684685 847.606018 85.408424 819.645935 91.054184 3202.557129 93.069969 6724.071777 95.049179 1987.677856 103.054092 2316.745605 107.049187 1888.309937 111.350258 950.874023 112.977165 958.568542 117.006958 916.175598 119.049156 1400.436157 121.064728 158138.796875 134.05954 1750.375488 135.043854 3607.623291 137.059616 5906.07666 138.091248 74324.734375 148.047302 1035.666504 151.039536 1308.112427 152.041962 3639.682129 152.070572 3519.463867 163.074997 3859.791748 165.054504 2847.297363 171.065353 2976.824707 174.984619 2066.935303 179.449081 1065.887451 180.065445 3737.361572 180.077408 4036.867432 180.101608 12818.307617 180.138977 1669.197998 181.049362 15108.942383 181.064987 1248.091919 182.26416 951.526123 END IONS BEGIN IONS TITLE=CCMSLIB00016338749 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338749 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338749 SCANS=344 70.065712 1148.937988 77.05368 590.545959 79.054726 1396.246826 80.049957 1302.713013 83.024338 1776.613281 84.080986 1117.510376 90.24295 738.210571 91.054436 2208.283203 91.301422 834.572754 93.070427 4382.049316 93.791519 728.792725 94.065422 939.955566 95.049286 1979.882324 96.080757 1232.75293 98.852531 716.880798 103.054558 915.814087 106.065331 1958.171875 106.073097 901.793213 108.044365 2570.206299 108.080994 954.59198 110.060341 1089.255127 111.044449 839.686646 112.075935 1550.483887 114.091652 12225.546875 116.056335 801.712463 116.971573 1282.943481 117.979713 981.798767 120.081123 7281.67627 121.064987 60488.296875 121.074951 2142.92749 122.059975 1983.96936 123.067863 2548.736572 124.039322 1278.263794 124.075531 1972.159058 126.054924 1165.064575 132.581467 624.325256 134.06015 7192.118164 134.096466 7261.34668 135.090866 889.211975 136.075485 5016.381348 137.045471 2805.445801 137.083435 895.008545 138.054794 1731.706177 138.091354 5688.218262 150.091507 851.902588 152.016235 2153.073486 152.05603 3405.127441 152.070267 6227.92334 152.107361 4678.633301 153.040436 3261.29248 153.065521 779.828308 162.053894 3378.952881 162.066467 979.893738 162.091583 9699.707031 162.104248 1314.142578 162.126297 924.90271 174.984802 2705.598633 180.011002 3061.239258 180.050583 1231.057739 180.065109 16233.354492 180.085663 1863.672974 180.10144 39718.222656 180.116318 2180.849609 180.137909 4385.993652 198.075943 6419.134766 END IONS BEGIN IONS TITLE=CCMSLIB00016338750 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338750 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338750 SCANS=345 70.065956 2479.249756 71.049988 2086.465576 79.054939 2485.625732 80.050186 4044.87085 81.03421 2127.966553 81.070694 775.8927 82.065865 1776.515869 83.049644 1054.484863 84.045044 619.207886 84.081383 7103.479004 85.029167 953.499573 86.060638 889.841797 91.054741 3311.159668 91.059746 642.853699 93.070465 6641.009766 94.06575 5520.166016 95.049545 4027.4104 96.081116 1503.547607 98.060417 1825.891724 103.05455 4642.406738 105.070473 968.381653 106.065567 8930.316406 108.044785 36136.800781 109.028885 7803.03418 110.060265 3932.326904 110.096642 905.218994 111.044357 1858.461182 112.076141 6604.973633 119.073456 892.581421 120.044785 1269.789673 120.0811 23760.783203 121.065056 103967.226562 122.060005 1234.647095 124.039543 1992.67334 124.075653 2201.984131 134.060226 15325.961914 134.069962 1024.131226 134.096497 7017.123047 138.054367 1314.003906 138.063919 1686.819336 138.091507 15509.415039 148.047577 994.880493 152.05896 1401.270386 152.070709 22469.5 152.082474 1481.456909 152.106628 3472.22998 152.117615 898.010559 157.012115 721.314392 162.053955 1340.078735 162.091278 19541.183594 162.12674 826.186035 174.984512 2206.997803 180.011749 1326.525513 180.064743 9690.290039 180.101547 44732.335938 180.113312 1874.523926 180.13649 6932.418945 END IONS BEGIN IONS TITLE=CCMSLIB00016338751 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338751 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338751 SCANS=346 79.203979 0.0 79.204651 0.0 79.205322 0.0 85.022957 0.0 85.023705 0.0 85.024445 0.0 85.028908 1525547.875 85.033302 0.0 85.034042 0.0 85.03479 0.0 91.047585 0.0 91.048409 0.0 91.049232 0.0 91.050056 0.0 91.055 1620426.625 91.059982 0.0 91.060806 0.0 91.06163 0.0 93.063179 0.0 93.064034 0.0 93.06488 0.0 93.069992 3328804.0 93.075951 0.0 93.076805 0.0 93.077652 0.0 95.042618 0.0 95.043503 0.0 95.04438 0.0 95.049652 610186.75 95.054039 0.0 95.054916 0.0 95.055794 0.0 97.0224 0.0 97.023308 0.0 97.024216 0.0 97.028748 220588.703125 97.033203 0.0 97.034111 0.0 97.035011 0.0 103.046234 0.0 103.047226 0.0 103.048218 0.0 103.054176 1718358.375 103.061104 0.0 103.062096 0.0 103.063087 0.0 113.625816 0.0 113.626968 0.0 113.62812 0.0 113.632713 133740.953125 113.637268 0.0 113.638412 0.0 113.639565 0.0 121.040176 0.0 121.041435 0.0 121.042702 0.0 121.043968 0.0 121.045227 0.0 121.046494 0.0 121.047752 0.0 121.049019 0.0 121.050278 0.0 121.051544 0.0 121.065422 147541968.0 121.078079 0.0 121.079346 0.0 121.080605 0.0 121.081871 0.0 121.08313 0.0 121.084396 0.0 121.085663 0.0 121.086922 0.0 121.088188 0.0 121.089455 0.0 121.090714 0.0 121.091827 0.0 121.093094 0.0 121.094353 0.0 121.095619 0.0 127.028557 0.0 127.029915 0.0 127.031273 0.0 127.039421 1421989.5 127.047691 0.0 127.049049 0.0 127.050407 0.0 127.551773 0.0 127.553139 0.0 127.554504 0.0 127.559967 108837.804688 127.565353 0.0 127.566727 0.0 127.568092 0.0 138.074509 0.0 138.07605 0.0 138.077591 0.0 138.091446 13015517.0 138.103806 0.0 138.105347 0.0 138.106888 0.0 138.108429 0.0 142.968674 0.0 142.970291 0.0 142.971909 0.0 142.978394 120829.421875 142.984879 0.0 142.986496 0.0 142.988113 0.0 145.037186 0.0 145.038834 0.0 145.040497 0.0 145.048782 806670.75 145.058853 0.0 145.060516 0.0 145.062164 0.0 166.015259 0.0 166.017273 0.0 166.019302 0.0 166.02742 126872.664062 166.035538 0.0 166.037567 0.0 166.039597 0.0 180.081375 0.0 180.083664 0.0 180.085953 0.0 180.102005 5874860.0 180.118088 253556.84375 180.125031 0.0 180.127335 0.0 180.129623 0.0 187.366913 0.0 187.369339 0.0 187.37178 0.0 187.381516 120017.804688 187.391235 0.0 187.393677 0.0 187.396103 0.0 202.015823 0.0 202.018539 0.0 202.021271 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338752 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338752 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338752 SCANS=347 56.965557 6895.476562 60.533123 1115.795044 70.920914 1328.425049 70.924515 6815.770996 73.028961 10041.350586 84.404892 1597.088989 97.991821 4846.617188 101.338821 1175.245239 104.624825 1105.439087 116.972275 8214.366211 121.064957 91045.703125 121.101112 1979.037842 138.05513 7863.537598 138.065353 1781.563477 138.091431 12842.27832 138.101959 2276.569092 139.017548 2387.225586 139.050125 2687.708984 139.060699 1696.608887 139.086929 6158.651367 139.987839 18513.345703 140.034866 1829.086792 140.068802 6677.110352 144.295914 1161.409058 153.138718 12591.459961 162.127823 1440.930176 169.97757 2075.540283 179.062912 26329.779297 179.079483 1984.252808 179.117844 21791.017578 180.048462 1990.350464 180.06633 6281.092285 180.102081 12197.120117 180.122574 5107.043945 181.059387 1716.336914 181.099152 1717.425049 181.133789 18466.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016338753 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338753 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338753 SCANS=348 79.203972 0.0 79.204643 0.0 79.205315 0.0 85.023697 0.0 85.024437 0.0 85.025177 0.0 85.0289 3061.19043 85.031837 0.0 85.032585 0.0 85.033325 0.0 91.048431 0.0 91.049255 0.0 91.050079 0.0 91.055031 11190.34668 91.059082 0.0 91.059906 0.0 91.06073 0.0 93.063957 0.0 93.064804 0.0 93.065659 0.0 93.069916 14942.829102 93.075043 0.0 93.075897 0.0 93.076744 0.0 94.058006 0.0 94.058876 0.0 94.059738 0.0 94.065796 34368.664062 94.071022 0.0 94.071884 0.0 94.072746 0.0 95.043472 0.0 95.04435 0.0 95.045227 0.0 95.049629 4012.120361 95.054016 0.0 95.054893 0.0 95.055771 0.0 95.957031 0.0 95.957924 0.0 95.958817 0.0 95.962379 1811.371094 95.965912 0.0 95.966797 0.0 95.96769 0.0 103.047241 0.0 103.048233 0.0 103.049225 0.0 103.054192 7265.455078 103.060043 0.0 103.061035 0.0 103.062027 0.0 121.038879 0.0 121.040138 0.0 121.041405 0.0 121.042664 0.0 121.04393 0.0 121.045197 0.0 121.046455 0.0 121.047722 0.0 121.048981 0.0 121.050224 0.0 121.051491 0.0 121.065384 863881.5625 121.078011 0.0 121.079277 0.0 121.080536 0.0 121.081802 0.0 127.029999 0.0 127.031357 0.0 127.032715 0.0 127.039505 3428.661865 127.044899 0.0 127.046257 0.0 127.047615 0.0 134.05098 0.0 134.052444 0.0 134.053925 0.0 134.059814 2392.13916 134.065689 0.0 134.067154 0.0 134.068634 0.0 136.063751 0.0 136.065262 0.0 136.066772 0.0 136.075806 9313.012695 136.083313 0.0 136.084824 0.0 136.086334 0.0 138.043716 0.0 138.045258 0.0 138.046783 0.0 138.054489 4062.334717 138.062195 0.0 138.063736 0.0 138.065277 0.0 138.077591 0.0 138.079132 0.0 138.080673 0.0 138.091446 79951.46875 138.102188 0.0 138.103729 0.0 138.10527 0.0 138.976089 0.0 138.977646 0.0 138.979202 0.0 138.985413 2215.486328 138.991669 0.0 138.993225 0.0 138.994781 0.0 145.038803 0.0 145.040451 0.0 145.042114 0.0 145.0504 3207.790039 145.057068 0.0 145.058731 0.0 145.060379 0.0 151.210312 0.0 151.212082 0.0 151.213837 0.0 151.220901 2113.241211 151.227951 0.0 151.235001 1905.331909 151.242111 0.0 151.243866 0.0 151.245636 0.0 157.919724 0.0 157.9216 0.0 157.923477 0.0 157.931015 2342.05957 157.940414 0.0 157.942291 0.0 157.944183 0.0 161.4431 0.0 161.445038 0.0 161.446991 0.0 161.454773 2011.672729 161.462555 0.0 161.464493 0.0 161.466446 0.0 162.042099 0.0 162.044052 0.0 162.046005 0.0 162.055801 4380.76709 162.065674 0.0 162.067627 0.0 162.069595 0.0 180.017197 0.0 180.019485 0.0 180.021774 0.0 180.030945 2012.072998 180.04071 0.0 180.043015 0.0 180.045303 0.0 180.047592 0.0 180.049881 0.0 180.05217 0.0 180.065918 31836.550781 180.078949 0.0 180.081238 0.0 180.083527 0.0 180.085831 0.0 180.101868 41330.964844 180.115753 0.0 180.118042 0.0 180.120331 0.0 180.122635 0.0 180.124924 0.0 180.127213 0.0 180.138687 7991.256836 180.150146 0.0 180.152435 0.0 180.154739 0.0 202.015701 0.0 202.018417 0.0 202.021149 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338754 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338754 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338754 SCANS=349 56.965179 5520.228027 81.699249 807.331848 93.070015 1233.873535 97.991135 3904.29541 98.039131 879.344299 116.001587 2069.221436 116.971634 3960.96582 121.064613 28152.818359 128.708359 899.734314 138.053879 826.46228 138.091248 1712.780151 143.289185 847.140808 END IONS BEGIN IONS TITLE=CCMSLIB00016338755 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338755 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338755 SCANS=350 79.054909 831.08783 80.050102 940.310242 84.081291 1056.135864 85.996742 725.688354 91.054939 1175.567139 92.769379 648.068787 93.070351 4713.891602 94.065636 1462.86084 95.049515 1858.028809 96.089012 1182.074219 103.05471 1997.391235 103.494713 654.175964 106.065651 1910.108643 108.04493 5701.046387 110.344078 683.031372 112.076233 1654.230835 116.97171 1085.155273 117.979996 1238.502441 118.06617 872.528198 120.081017 3098.095947 121.065041 63956.90625 128.212479 764.024231 134.060043 3792.044678 134.096283 5220.930664 135.080902 765.694336 138.054794 988.187439 138.091293 6364.276367 138.09996 800.036072 139.514374 704.946838 152.071106 3850.307861 152.107346 5021.547363 156.975555 1178.549316 162.054779 1318.081299 162.090836 7684.013184 174.985031 3765.118896 180.065109 5110.573242 180.08783 1627.807617 180.101242 19677.023438 180.138794 1916.265137 190.880188 744.055847 END IONS BEGIN IONS TITLE=CCMSLIB00016338756 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338756 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338756 SCANS=351 50.740204 629.025085 53.120766 817.139954 53.306885 736.053528 56.965275 4108.316895 70.425758 811.572876 90.218033 814.723877 97.99131 3487.108887 98.582787 901.938171 116.001976 3275.156006 116.971825 1902.738647 121.064659 58269.019531 138.091309 3407.993896 180.065964 2224.670654 180.101013 1124.313843 END IONS BEGIN IONS TITLE=CCMSLIB00016338757 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338757 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338757 SCANS=352 79.203712 0.0 79.204384 0.0 79.205055 0.0 86.055984 0.0 86.056747 0.0 86.057503 0.0 86.060532 3300.483887 86.0634 0.0 86.064156 0.0 86.064911 0.0 91.048012 0.0 91.048836 0.0 91.04966 0.0 91.054604 33674.730469 91.059738 0.0 91.060562 0.0 91.061386 0.0 93.062935 0.0 93.063782 0.0 93.064636 0.0 93.070595 68514.65625 93.075661 0.0 93.076515 0.0 93.077362 0.0 94.05777 0.0 94.05864 0.0 94.059502 0.0 94.065559 71309.09375 94.070717 0.0 94.071587 0.0 94.072449 0.0 95.04229 0.0 95.043167 0.0 95.044052 0.0 95.049324 17156.800781 95.054649 0.0 95.055527 0.0 95.056412 0.0 103.047012 0.0 103.048004 0.0 103.048996 0.0 103.054955 31677.429688 103.060799 0.0 103.06179 0.0 103.062782 0.0 104.909386 0.0 104.910408 0.0 104.91143 0.0 104.915504 2690.509766 104.919556 0.0 104.92057 0.0 104.921593 0.0 110.053886 0.0 110.054985 0.0 110.056076 0.0 110.060463 3085.930176 110.064781 0.0 110.065872 0.0 110.066971 0.0 121.039757 0.0 121.041016 0.0 121.042282 0.0 121.043541 0.0 121.044807 0.0 121.046074 0.0 121.047333 0.0 121.048599 0.0 121.049858 0.0 121.051132 0.0 121.052399 0.0 121.065033 3187935.25 121.07766 0.0 121.078918 0.0 121.080185 0.0 121.081451 0.0 121.08271 0.0 121.083977 0.0 121.085243 0.0 121.086502 0.0 121.087769 0.0 121.089035 0.0 121.090294 0.0 121.09156 0.0 121.092827 0.0 121.094086 0.0 121.095352 0.0 121.096542 0.0 121.097809 0.0 121.099068 0.0 121.100334 0.0 134.049072 0.0 134.050552 0.0 134.052017 0.0 134.059387 17431.175781 134.06813 0.0 134.069611 0.0 134.071075 0.0 136.063248 0.0 136.064758 0.0 136.066269 0.0 136.075302 23236.685547 136.084381 0.0 136.085892 0.0 136.087402 0.0 138.043274 0.0 138.044815 0.0 138.046356 0.0 138.054047 13648.322266 138.063309 0.0 138.06485 0.0 138.066391 0.0 138.074081 0.0 138.075623 0.0 138.077164 0.0 138.091019 288443.71875 138.104919 0.0 138.106461 0.0 138.108002 0.0 162.04158 0.0 162.043533 0.0 162.045502 0.0 162.055283 15356.563477 162.065125 0.0 162.067078 0.0 162.069031 0.0 168.035538 0.0 168.037598 0.0 168.039673 0.0 168.050003 3732.934326 168.058258 0.0 168.060333 0.0 168.062393 0.0 169.346893 0.0 169.348984 0.0 169.351074 0.0 169.359436 2791.159668 169.367859 0.0 169.369949 0.0 169.37204 0.0 174.97049 0.0 174.972687 0.0 174.974884 0.0 174.983658 5536.571289 174.994629 0.0 174.996826 0.0 174.999023 0.0 177.041351 0.0 177.043579 0.0 177.045822 0.0 177.054749 3795.327881 177.063782 0.0 177.06601 0.0 177.068253 0.0 180.000687 0.0 180.002975 0.0 180.005264 0.0 180.021301 73717.523438 180.03479 0.0 180.037079 0.0 180.039368 0.0 180.046249 0.0 180.048538 0.0 180.050827 0.0 180.064575 59554.75 180.08078 0.0 180.083069 0.0 180.085373 0.0 180.10141 129584.601562 180.117462 0.0 180.119766 0.0 180.122055 0.0 180.124344 0.0 180.126633 0.0 180.138107 15265.680664 180.149567 0.0 180.151871 0.0 180.15416 0.0 202.01506 0.0 202.017776 0.0 202.020508 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338758 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338758 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338758 SCANS=353 79.203941 0.0 79.204613 0.0 79.205276 0.0 85.022171 0.0 85.022919 0.0 85.023659 0.0 85.02887 297851.1875 85.034042 0.0 85.03479 0.0 85.03553 0.0 86.054695 0.0 86.05545 0.0 86.056206 0.0 86.060753 72724.804688 86.065369 0.0 86.066124 0.0 86.066879 0.0 87.48378 0.0 87.48455 0.0 87.485329 0.0 87.488434 8281.255859 87.491608 0.0 87.492378 0.0 87.493156 0.0 91.048546 0.0 91.04937 0.0 91.050194 0.0 91.054314 62935.40625 91.059021 0.0 91.059845 0.0 91.060669 0.0 93.063896 0.0 93.064751 0.0 93.065605 0.0 93.069862 102616.476562 93.075958 0.0 93.076813 0.0 93.07766 0.0 93.844711 0.0 93.845573 0.0 93.846443 0.0 93.849892 10154.321289 93.853203 0.0 93.854065 0.0 93.854927 0.0 95.042488 0.0 95.043373 0.0 95.04425 0.0 95.049522 88809.445312 95.054916 0.0 95.055794 0.0 95.056679 0.0 97.0215 0.0 97.0224 0.0 97.023308 0.0 97.028748 55162.328125 97.03418 0.0 97.03508 0.0 97.035988 0.0 99.037575 0.0 99.038513 0.0 99.039444 0.0 99.044121 17533.025391 99.048782 0.0 99.049721 0.0 99.050652 0.0 101.016922 0.0 101.017883 0.0 101.018852 0.0 101.023666 12291.272461 101.027504 0.0 101.028465 0.0 101.029434 0.0 103.047279 0.0 103.048271 0.0 103.049263 0.0 103.054222 58525.753906 103.060211 0.0 103.061203 0.0 103.062195 0.0 110.052162 0.0 110.053253 0.0 110.054352 0.0 110.060921 62546.914062 110.066322 0.0 110.067413 0.0 110.068512 0.0 110.090424 0.0 110.091515 0.0 110.092613 0.0 110.096992 11524.745117 110.101334 0.0 110.102425 0.0 110.103523 0.0 112.064651 0.0 112.065781 0.0 112.066902 0.0 112.075905 1041598.0 112.085899 0.0 112.087021 0.0 112.08815 0.0 120.070763 0.0 120.072014 0.0 120.073257 0.0 120.08075 184247.8125 120.089554 0.0 120.090797 0.0 120.092049 0.0 121.047699 0.0 121.048958 0.0 121.050224 0.0 121.051483 0.0 121.065384 4858998.0 121.078079 0.0 121.079346 0.0 121.080612 0.0 121.081871 0.0 121.083138 0.0 121.084396 0.0 121.085663 0.0 121.086914 0.0 121.088173 0.0 121.089439 0.0 121.090706 0.0 124.067993 0.0 124.069298 0.0 124.07061 0.0 124.075859 10047.955078 124.081001 0.0 124.082314 0.0 124.083626 0.0 127.027245 0.0 127.028603 0.0 127.029961 0.0 127.039467 291980.65625 127.049049 8152.662598 127.051941 0.0 127.053299 0.0 127.054657 0.0 127.056015 0.0 134.085098 0.0 134.086563 0.0 134.088043 0.0 134.096878 82645.632812 134.104004 0.0 134.105484 0.0 134.106949 0.0 134.108429 0.0 138.045288 0.0 138.046829 0.0 138.04837 0.0 138.05452 11942.245117 138.060638 0.0 138.06218 0.0 138.063721 0.0 138.074493 0.0 138.076035 0.0 138.077576 0.0 138.091415 915608.3125 138.105347 0.0 138.106888 0.0 138.108429 0.0 144.069504 0.0 144.071136 0.0 144.072784 0.0 144.080978 20340.785156 144.088974 0.0 144.090622 0.0 144.092255 0.0 145.035324 0.0 145.036987 0.0 145.038635 0.0 145.050232 121009.398438 145.060425 0.0 145.062073 0.0 145.063736 0.0 152.094315 0.0 152.096085 0.0 152.09787 0.0 152.106766 36168.914062 152.115692 0.0 152.117477 0.0 152.119247 0.0 162.044113 0.0 162.046066 0.0 162.048019 0.0 162.049973 0.0 162.051926 0.0 162.053894 0.0 162.055847 0.0 162.0578 0.0 162.059753 0.0 162.061691 0.0 162.063644 0.0 162.065598 0.0 162.067566 0.0 162.069519 0.0 162.071472 0.0 162.073425 0.0 162.091049 2496514.75 162.110641 0.0 162.11261 0.0 162.114563 0.0 163.062408 0.0 163.064377 0.0 163.06636 0.0 163.074265 15141.1875 163.084198 0.0 163.086182 0.0 163.08815 0.0 167.171692 0.0 167.173752 0.0 167.175797 0.0 167.18399 9014.685547 167.19223 0.0 167.19429 0.0 167.196335 0.0 180.053909 0.0 180.056198 0.0 180.058502 0.0 180.060791 0.0 180.06308 0.0 180.065369 0.0 180.067657 0.0 180.069962 0.0 180.07225 0.0 180.074539 0.0 180.076828 0.0 180.079117 0.0 180.081421 0.0 180.08371 0.0 180.085999 0.0 180.088287 0.0 180.101974 1507406.75 180.122681 0.0 180.124969 0.0 180.127274 0.0 180.136444 38367.933594 180.147903 0.0 180.150208 0.0 180.152496 0.0 202.015762 0.0 202.018478 0.0 202.02121 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338759 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338759 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338759 SCANS=354 56.660892 679.027527 77.575966 912.740967 93.069809 894.799927 121.064606 23657.261719 138.091675 1183.052246 144.540726 1082.286255 153.135422 846.5755 164.002579 902.140015 174.985443 1716.276123 END IONS BEGIN IONS TITLE=CCMSLIB00016338760 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338760 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338760 SCANS=355 57.886787 773.161377 58.946308 850.080933 61.576847 963.759216 75.389626 832.22821 90.704674 849.328186 105.06958 811.633362 119.22123 1051.332153 121.064651 24512.957031 125.741859 890.779602 126.676384 881.107117 138.092178 973.703613 174.985687 3427.231445 181.07692 1034.688599 END IONS BEGIN IONS TITLE=CCMSLIB00016338761 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338761 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338761 SCANS=356 70.065941 1529.916382 74.097115 2049.287842 77.039513 3797.540283 79.05481 9876.09082 80.050011 11309.521484 81.034286 1571.75708 81.070587 1211.289307 82.029518 896.124634 82.06591 2512.842773 84.081589 2609.642822 85.029129 1235.419312 86.061043 2391.066406 91.054756 41621.414062 93.070366 85143.257812 94.065674 5514.769531 95.049606 22746.736328 96.044952 4429.171387 96.081299 1106.302856 98.060562 2001.611084 100.076279 1109.944336 103.054649 42034.753906 105.045143 1862.015503 105.057663 2023.340942 105.070473 1233.967896 106.06559 23416.125 106.072601 1280.135498 107.049652 1601.865356 107.085876 1400.731812 108.044769 77493.570312 108.081238 1923.426636 109.076469 943.430542 110.060562 3080.797119 110.096672 4394.969727 112.050781 2204.378418 112.075821 1764.363037 116.095184 1465.08374 116.972427 1888.371826 118.065323 1160.719849 120.04493 6032.542969 120.081047 7934.138184 120.089188 2027.399658 121.06501 1469735.875 122.060547 1079.839355 123.068192 1272.9729 124.039551 3437.684814 124.075996 3443.311523 128.053299 1196.895874 131.049713 943.928406 134.060104 40142.351562 134.096313 14176.748047 134.105286 2218.324951 136.049881 1155.038696 136.075851 2999.594727 136.609406 2585.661621 138.05542 2092.004639 138.091339 83577.148438 139.038803 1970.566895 144.080948 1383.816528 147.536148 2316.949707 152.070328 36575.230469 152.107025 24653.699219 156.541733 1201.474731 157.580688 1122.928955 160.075073 1026.96582 162.054703 11202.27832 162.090927 8615.523438 163.049942 941.306702 164.992096 966.019897 180.049911 1693.475708 180.064957 23670.689453 180.080475 3954.120605 180.101242 55262.34375 180.137344 13962.467773 180.153564 1551.806519 180.174118 1409.7771 END IONS BEGIN IONS TITLE=CCMSLIB00016338762 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338762 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338762 SCANS=357 79.203766 0.0 79.204437 0.0 79.205109 0.0 85.024216 0.0 85.024963 0.0 85.025703 0.0 85.028679 9977.068359 85.032242 0.0 85.03299 0.0 85.03373 0.0 91.04808 0.0 91.048904 0.0 91.049728 0.0 91.054672 74151.757812 91.059677 0.0 91.060501 0.0 91.061325 0.0 93.062874 0.0 93.063721 0.0 93.064575 0.0 93.070534 163674.859375 93.075706 0.0 93.076553 0.0 93.077408 0.0 94.057816 0.0 94.058678 0.0 94.059547 0.0 94.065605 303069.53125 94.07164 0.0 94.07251 0.0 94.073372 0.0 95.043228 0.0 95.044106 0.0 95.044983 0.0 95.049377 33134.367188 95.053749 0.0 95.054626 0.0 95.055504 0.0 99.662865 0.0 99.663811 0.0 99.664757 0.0 99.668526 8252.124023 99.672279 0.0 99.673218 0.0 99.674164 0.0 103.046967 0.0 103.047958 0.0 103.048958 0.0 103.054909 74922.265625 103.059868 0.0 103.06086 0.0 103.061852 0.0 104.853416 0.0 104.854431 0.0 104.855453 0.0 104.859528 8758.630859 104.86351 0.0 104.864525 0.0 104.865547 0.0 121.033516 0.0 121.034775 0.0 121.036041 0.0 121.0373 0.0 121.038567 0.0 121.039825 0.0 121.041092 0.0 121.042351 0.0 121.043617 0.0 121.044891 0.0 121.04615 0.0 121.047417 0.0 121.048676 0.0 121.049942 0.0 121.051208 0.0 121.052467 0.0 121.065102 7100887.0 121.077728 0.0 121.078995 0.0 121.080261 0.0 121.08152 0.0 121.082787 0.0 121.084053 0.0 121.085312 0.0 121.086372 0.0 121.087639 0.0 121.088898 0.0 121.090164 0.0 136.063278 0.0 136.064789 0.0 136.066299 0.0 136.075333 75740.992188 136.084473 0.0 136.085968 0.0 136.087479 0.0 138.04335 0.0 138.044891 0.0 138.046432 0.0 138.054123 18398.556641 138.063354 0.0 138.064896 0.0 138.066437 0.0 138.072586 0.0 138.074127 0.0 138.075668 0.0 138.077209 0.0 138.078751 0.0 138.080292 0.0 138.09108 583604.625 138.105026 0.0 138.106567 0.0 138.108109 0.0 157.429153 0.0 157.43103 0.0 157.432892 0.0 157.440399 7220.047852 157.447876 0.0 157.449738 0.0 157.451614 0.0 162.039719 0.0 162.041687 0.0 162.04364 0.0 162.055374 50005.125 162.065552 0.0 162.067505 0.0 162.069458 0.0 180.04451 0.0 180.046799 0.0 180.049103 0.0 180.06514 205205.828125 180.080795 0.0 180.083084 0.0 180.085388 0.0 180.101425 281026.71875 180.117569 12106.086914 180.124588 0.0 180.126877 0.0 180.129181 0.0 196.190704 0.0 196.193314 0.0 196.195923 0.0 196.206345 7808.273438 196.216766 0.0 196.219376 0.0 196.221985 0.0 202.015305 0.0 202.018036 0.0 202.020752 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338763 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338763 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338763 SCANS=358 74.096588 2381.700195 77.038719 5953.957031 79.05455 2044.348633 79.440765 1039.80542 80.049385 1469.769775 81.033539 1791.087646 86.060326 9387.890625 91.054199 150709.625 91.820702 1184.4646 92.057785 2514.345215 93.069855 267578.875 95.049088 65032.640625 103.054161 143949.546875 105.044746 7420.637207 106.064926 1635.232178 108.044312 2129.124756 120.080673 10983.981445 121.064751 3875467.75 122.067818 6180.60498 122.53582 1171.696045 127.036079 1561.834595 130.064896 2400.818359 131.540924 9684.152344 132.043274 1467.83606 134.059708 5818.695801 136.041809 11254.367188 138.091278 187546.515625 140.546555 1273.371582 141.065964 5193.660645 145.04657 80310.960938 145.548111 12728.388672 150.038269 2125.991699 150.540939 1243.376465 152.070801 4463.571289 154.051819 27375.859375 154.552338 3853.525879 155.054459 1109.739136 156.555023 4250.056152 159.044022 20126.78125 159.545715 5224.641602 162.091537 1694.032104 167.000443 2019.748657 168.04924 44719.863281 168.551071 9831.011719 169.075928 20235.671875 174.983749 4113.884766 177.055023 17906.53125 177.556717 8102.002441 179.557571 2055.336426 180.065475 10432.710938 180.081375 14557.878906 180.101837 79469.351562 180.119537 4876.698242 180.175095 1199.077515 181.049515 6683.695312 197.107269 5994.776855 END IONS BEGIN IONS TITLE=CCMSLIB00016338764 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338764 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338764 SCANS=359 79.204041 0.0 79.204712 0.0 79.205376 0.0 81.029587 0.0 81.030273 0.0 81.030968 0.0 81.034424 33691.1875 81.037186 0.0 81.03788 0.0 81.038567 0.0 85.020782 0.0 85.021523 0.0 85.02227 0.0 85.02301 0.0 85.028961 3085261.25 85.035645 0.0 85.036385 0.0 85.037132 0.0 85.037872 0.0 85.038582 0.0 85.03933 0.0 85.04007 0.0 85.040817 0.0 91.034477 0.0 91.035301 0.0 91.036125 0.0 91.039421 20833.166016 91.042648 0.0 91.043472 0.0 91.044296 0.0 91.048416 0.0 91.04924 0.0 91.050064 0.0 91.054184 163663.40625 91.05928 0.0 91.060104 0.0 91.060928 0.0 93.063301 0.0 93.064156 0.0 93.06501 0.0 93.070114 405052.5 93.075974 0.0 93.076828 0.0 93.077682 0.0 95.042648 0.0 95.043526 0.0 95.044403 0.0 95.049683 70937.25 95.054108 0.0 95.054985 0.0 95.055862 0.0 97.02066 0.0 97.021561 0.0 97.022469 0.0 97.028816 527262.125 97.035118 0.0 97.036026 0.0 97.036934 0.0 99.036674 0.0 99.037613 0.0 99.038551 0.0 99.044159 245442.890625 99.050682 0.0 99.051613 0.0 99.052551 0.0 101.016945 0.0 101.017914 0.0 101.018875 0.0 101.023689 90191.710938 101.028496 0.0 101.029457 0.0 101.030426 0.0 102.563812 0.0 102.564796 0.0 102.565781 0.0 102.569725 17014.474609 102.573807 0.0 102.574799 0.0 102.575783 0.0 103.046455 0.0 103.047447 0.0 103.048447 0.0 103.054398 177494.5 103.060165 0.0 103.061157 0.0 103.062157 0.0 109.020172 0.0 109.021255 0.0 109.022331 0.0 109.028816 123135.890625 109.034187 0.0 109.035263 0.0 109.036346 0.0 114.047508 0.0 114.048668 0.0 114.04982 0.0 114.054443 18582.449219 114.058769 0.0 114.059929 0.0 114.061081 0.0 115.029732 0.0 115.030907 0.0 115.032074 0.0 115.039101 139364.71875 115.046402 0.0 115.047569 0.0 115.048744 0.0 115.49366 0.0 115.494835 0.0 115.496017 0.0 115.500725 16867.978516 115.505432 0.0 115.506607 0.0 115.50779 0.0 115.731842 0.0 115.733025 0.0 115.734207 0.0 115.73893 17864.708984 115.743629 0.0 115.744804 0.0 115.745987 0.0 121.038948 0.0 121.040207 0.0 121.041473 0.0 121.042732 0.0 121.043999 0.0 121.045265 0.0 121.046524 0.0 121.047791 0.0 121.049049 0.0 121.050316 0.0 121.051575 0.0 121.06546 17022672.0 121.07811 0.0 121.079376 0.0 121.080643 0.0 121.081902 0.0 121.083168 0.0 121.084435 0.0 121.085693 0.0 121.086922 0.0 121.088188 0.0 121.089455 0.0 121.090714 0.0 127.021919 0.0 127.023277 0.0 127.024635 0.0 127.025993 0.0 127.027351 0.0 127.028709 0.0 127.039551 2800211.5 127.051743 0.0 127.053101 0.0 127.054466 0.0 138.07457 0.0 138.076111 0.0 138.077652 0.0 138.079193 0.0 138.091507 1543574.125 138.105392 0.0 138.106934 0.0 138.108475 0.0 142.76947 0.0 142.771088 0.0 142.772705 0.0 142.779175 17629.0625 142.785706 0.0 142.787323 0.0 142.78894 0.0 145.032318 0.0 145.033981 0.0 145.035629 0.0 145.048889 1443663.5 145.063721 0.0 145.065384 0.0 145.067032 0.0 148.100327 0.0 148.102036 0.0 148.103745 0.0 148.112289 116566.75 148.122635 0.0 148.124344 0.0 148.126053 0.0 162.042191 0.0 162.044144 0.0 162.046097 0.0 162.053925 24035.292969 162.061707 0.0 162.06366 0.0 162.065613 0.0 163.044617 0.0 163.0466 0.0 163.048569 0.0 163.060425 146842.5625 163.07045 0.0 163.072433 0.0 163.074402 0.0 180.070007 0.0 180.072296 0.0 180.074585 0.0 180.086044 142768.46875 180.101501 745183.625 180.120438 0.0 180.122726 0.0 180.125015 0.0 180.127319 0.0 180.138779 42238.65625 180.15033 0.0 180.152618 0.0 180.154907 0.0 184.369781 0.0 184.372162 0.0 184.374527 0.0 184.384033 21951.919922 184.393524 0.0 184.395905 0.0 184.398285 0.0 202.015884 0.0 202.018616 0.0 202.021332 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338765 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338765 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338765 SCANS=360 79.203758 0.0 79.20443 0.0 79.205093 0.0 91.048218 0.0 91.049042 0.0 91.049866 0.0 91.05481 153606.296875 91.059639 0.0 91.060463 0.0 91.061287 0.0 93.062836 0.0 93.063683 0.0 93.064537 0.0 93.070496 438403.09375 93.075783 0.0 93.076637 0.0 93.077484 0.0 94.058762 0.0 94.059624 0.0 94.060493 0.0 94.065681 235793.78125 94.070732 0.0 94.071594 0.0 94.072464 0.0 95.043182 0.0 95.04406 0.0 95.044937 0.0 95.049332 82556.78125 95.053726 0.0 95.054604 0.0 95.055489 0.0 95.409859 0.0 95.410744 0.0 95.411629 0.0 95.415169 19085.478516 95.418671 0.0 95.419556 0.0 95.420441 0.0 100.511917 0.0 100.512878 0.0 100.513832 0.0 100.517654 17236.537109 100.521347 0.0 100.522308 0.0 100.523262 0.0 103.046814 0.0 103.047806 0.0 103.048798 0.0 103.054756 147313.046875 103.060814 0.0 103.061806 0.0 103.062798 0.0 104.827911 0.0 104.828926 0.0 104.829948 0.0 104.834015 17510.619141 104.838081 0.0 104.839096 0.0 104.840118 0.0 106.995834 0.0 106.996887 0.0 106.997932 0.0 107.002136 19334.085938 107.006325 0.0 107.007378 0.0 107.00843 0.0 108.30101 0.0 108.302086 0.0 108.303154 0.0 108.307426 18517.833984 108.311646 0.0 108.312714 0.0 108.313782 0.0 121.048622 0.0 121.049889 0.0 121.051147 0.0 121.052414 0.0 121.065048 17053524.0 121.077675 0.0 121.078934 0.0 121.0802 0.0 121.081467 0.0 121.082726 0.0 121.083992 0.0 121.085258 0.0 121.086517 0.0 121.087784 0.0 121.08905 0.0 121.090309 0.0 121.091492 0.0 121.092751 0.0 121.094017 0.0 121.095284 0.0 136.066345 0.0 136.067856 0.0 136.069366 0.0 136.075378 32423.171875 136.082901 0.0 136.084412 0.0 136.085907 0.0 138.04483 0.0 138.046371 0.0 138.047913 0.0 138.055603 25735.4375 138.061768 0.0 138.063309 0.0 138.064835 0.0 138.074066 0.0 138.075607 0.0 138.077148 0.0 138.091003 1461424.625 138.104828 0.0 138.106369 0.0 138.10791 0.0 140.810318 0.0 140.811905 0.0 140.813492 0.0 140.819839 18758.699219 140.826279 0.0 140.827866 0.0 140.829453 0.0 162.041611 0.0 162.043564 0.0 162.045517 0.0 162.055298 24167.484375 162.063248 0.0 162.065201 0.0 162.067154 0.0 173.858414 0.0 173.86058 0.0 173.862762 0.0 173.87146 20649.396484 173.882309 0.0 173.884476 0.0 173.886658 0.0 180.007477 0.0 180.009766 0.0 180.01207 0.0 180.021225 26868.601562 180.030594 0.0 180.032898 0.0 180.035187 0.0 180.048935 0.0 180.051224 0.0 180.053513 0.0 180.064972 154130.84375 180.078308 0.0 180.080597 0.0 180.082886 0.0 180.085175 0.0 180.087479 0.0 180.101227 632493.9375 180.117279 0.0 180.119568 0.0 180.121857 0.0 202.014862 0.0 202.017593 0.0 202.020309 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338766 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338766 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338766 SCANS=361 52.680447 675.941528 53.218609 699.497314 55.42746 745.49823 56.965252 964.315247 59.819012 729.112 61.19981 788.448547 61.47279 783.292603 67.209312 847.913513 85.752045 833.69873 88.407883 786.180359 93.069603 1360.726318 97.368019 913.106873 101.167473 799.276978 104.920395 786.491577 107.503372 866.451721 116.972198 1238.04248 120.080597 1035.595337 121.064766 22672.472656 128.426254 884.866211 130.156662 1062.549805 138.091232 933.652222 142.287994 872.104797 179.064224 1286.592896 END IONS BEGIN IONS TITLE=CCMSLIB00016338767 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338767 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338767 SCANS=362 56.965206 5589.999023 64.370201 747.458069 73.62204 834.483093 97.991211 2048.025879 99.872841 838.135193 116.972054 4175.132812 121.064514 23352.970703 123.556488 854.35614 137.9366 891.366943 138.091461 1579.025879 179.063812 1314.550659 END IONS BEGIN IONS TITLE=CCMSLIB00016338768 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338768 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338768 SCANS=363 56.965355 2215.244629 58.362434 789.265564 59.601814 725.240601 63.951817 788.192078 69.595108 813.714966 80.861252 868.329407 97.991333 1212.117554 115.359802 943.012085 116.971764 1155.253784 121.064713 14699.75 121.07132 906.245911 132.850891 955.868347 138.091629 1003.528259 179.064362 1455.462402 180.065933 1795.862793 END IONS BEGIN IONS TITLE=CCMSLIB00016338769 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338769 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338769 SCANS=364 50.073494 861.575073 50.218788 802.660645 50.453793 625.269836 52.082413 732.566528 55.278011 791.452271 56.965431 4014.325928 57.238426 789.205566 79.171661 895.358826 86.729477 787.81427 93.069923 1200.5271 97.991737 1357.766479 116.001701 1402.769287 116.971985 2032.200684 121.051071 901.821899 121.064873 22576.78125 121.073082 1072.156494 138.091583 1536.976318 142.701843 1026.512329 179.06427 1303.050049 180.102875 1487.411621 END IONS BEGIN IONS TITLE=CCMSLIB00016338770 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338770 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338770 SCANS=365 70.065628 5762.900391 71.049835 2067.617676 74.096649 9365.810547 77.038925 30004.037109 79.054794 13110.173828 80.049812 7401.077637 81.033867 7034.585938 81.07032 3559.17627 82.065483 6369.988281 82.073509 2446.756836 83.049599 2976.411865 84.081245 6391.147461 85.028809 3502.132812 86.060669 17375.435547 91.054596 371051.6875 92.049446 8720.411133 92.058212 2904.1604 93.070198 878952.8125 94.030029 2198.984619 94.041183 2975.675049 94.065254 4334.59375 95.049423 194335.453125 95.08548 3016.241211 96.044746 3953.068359 96.080856 2949.990234 97.064568 2815.214111 98.060478 3151.179443 100.075195 3363.79541 102.046898 4596.272461 103.054451 450366.375 105.045082 30710.570312 105.070282 4876.44043 106.065727 17689.041016 106.072067 3196.266846 107.04908 5098.541504 107.085609 6026.650879 108.045624 7902.725098 108.080627 5002.869629 109.05191 3504.951172 109.076309 2701.341797 110.060234 13005.461914 110.09549 2219.768799 111.043663 2856.4375 112.075905 4850.049316 117.069756 4681.14209 118.064705 5184.617188 119.048729 2933.328613 119.072983 3093.030518 120.044861 16124.676758 120.080894 24627.591797 120.089424 3732.181396 121.064789 11930374.0 122.067215 3004.704102 123.067627 5657.375488 124.039268 6775.227051 124.050201 3154.957031 124.076065 8969.023438 128.05191 2501.330322 132.04454 18860.828125 132.080032 3831.585449 134.059845 48234.253906 134.079407 2239.617676 134.095993 61332.769531 134.104965 3897.358643 135.079483 3540.169434 135.09111 12895.095703 136.07515 7248.492188 137.07193 2577.890869 137.083603 4358.950195 138.054901 6517.610352 138.091095 597461.8125 143.070801 2902.7229 150.055557 3183.182861 150.091232 4150.532715 152.070648 18222.089844 152.106827 41544.765625 152.126495 7256.87207 162.053375 18759.294922 162.078186 2652.378906 162.090836 33444.660156 162.128189 4932.005371 163.122269 3130.726562 165.06636 2543.006104 166.121902 3014.347412 175.027069 2324.727783 180.012131 2925.615234 180.049469 5441.984375 180.06517 49040.160156 180.081833 13028.223633 180.101547 340085.03125 180.120193 44453.710938 180.135483 86121.53125 198.021729 2404.171631 199.027878 4932.907227 END IONS BEGIN IONS TITLE=CCMSLIB00016338771 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338771 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338771 SCANS=366 56.965248 1900.819458 69.897285 841.465393 82.841782 773.16626 97.991631 1304.779175 105.535912 913.427551 109.99025 930.923889 115.916985 826.711182 116.971985 940.572815 121.064667 20781.064453 138.091217 1119.634033 160.918335 962.835632 180.065292 1115.345215 180.101837 918.568909 189.451691 907.945862 END IONS BEGIN IONS TITLE=CCMSLIB00016338772 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338772 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338772 SCANS=367 55.003502 760.362122 56.965366 7186.188477 63.165783 863.901245 65.297829 1009.590332 70.474075 783.243225 71.491722 820.896301 97.991341 2222.372803 101.261047 971.531677 113.963631 976.277893 116.001732 1577.291992 116.972084 3483.797119 117.461746 767.991089 121.064629 17655.826172 138.090729 925.939697 140.068268 1351.818848 178.098969 947.159851 179.063232 1380.328979 180.065857 1372.054688 180.101913 1158.177612 END IONS BEGIN IONS TITLE=CCMSLIB00016338773 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338773 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338773 SCANS=368 56.965244 9352.145508 64.362007 752.445679 69.959053 769.558655 71.96727 833.302734 73.05571 898.51001 75.490059 834.842468 76.541313 761.015503 85.886162 796.18689 116.001854 1049.078979 116.972046 2210.88501 121.064629 19692.957031 122.067871 986.920776 134.012695 1172.269531 138.091461 1212.335571 140.068344 1354.871704 148.460541 920.191467 179.064529 1571.577881 180.065659 1641.013306 180.102127 1177.259033 195.931686 942.391357 END IONS BEGIN IONS TITLE=CCMSLIB00016338774 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338774 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338774 SCANS=369 53.039028 941.202148 55.018211 884.275208 55.054668 789.661804 62.405231 891.067932 65.038948 3580.476318 67.054451 1912.870239 69.033714 2235.026611 70.065399 2186.140137 70.941261 916.638794 79.05426 2347.344971 80.77095 891.72229 84.044495 1085.172852 84.080551 965.624451 85.028435 6214.074707 91.054253 6302.479004 93.069839 13250.345703 94.064835 1429.27832 95.049095 1786.595215 101.182373 875.164612 103.054306 2038.810669 106.065109 4677.391113 107.049698 1257.020142 107.085732 1556.36145 108.044075 1384.934204 108.080414 1220.692139 109.064667 1181.747314 109.075768 1149.353149 111.044136 1217.15625 119.04908 5613.418945 119.085358 1952.203735 120.044174 8906.628906 121.064728 267559.0 122.068092 9922.607422 122.096413 2071.546387 125.059563 1907.918213 127.038826 1731.383667 133.064316 1047.163086 133.101242 1816.756958 134.059799 12874.583008 134.096283 1071.89209 135.043915 1554.758301 135.080215 1691.230347 136.075668 2106.927002 136.111908 1423.884521 137.059708 8644.113281 138.055984 1486.307495 138.091263 16855.164062 141.834778 1082.985474 142.026077 3931.28125 147.043732 1823.096558 147.09256 1138.945679 151.075012 4383.071289 152.070251 4249.86377 162.054993 4240.0 162.091202 1325.593628 163.03894 2338.73291 163.075104 2232.307129 179.067307 4672.401855 179.082901 1240.752197 179.106201 4006.055664 179.154312 1429.478638 180.029449 5410.354004 180.065018 25514.365234 180.101227 23629.216797 180.137711 1183.198486 181.04895 35698.640625 181.08519 2698.538818 181.14537 5085.346191 182.70752 1052.648682 END IONS BEGIN IONS TITLE=CCMSLIB00016338775 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338775 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338775 SCANS=370 79.20401 0.0 79.204681 0.0 79.205353 0.0 86.055557 0.0 86.056313 0.0 86.057068 0.0 86.060097 3390.175293 86.063126 0.0 86.063881 0.0 86.064644 0.0 86.091911 0.0 86.092667 0.0 86.09343 0.0 86.096458 3287.354736 86.099464 0.0 86.100227 0.0 86.100983 0.0 90.031929 0.0 90.032738 0.0 90.033554 0.0 90.037605 16514.623047 90.042351 0.0 90.043159 0.0 90.043968 0.0 91.04837 0.0 91.049194 0.0 91.050026 0.0 91.05497 35398.6875 91.059952 0.0 91.060776 0.0 91.061607 0.0 93.063156 0.0 93.064011 0.0 93.064857 0.0 93.069969 74419.804688 93.075974 0.0 93.076828 0.0 93.077682 0.0 95.042648 0.0 95.043526 0.0 95.044403 0.0 95.049683 17937.232422 95.053955 0.0 95.054832 0.0 95.05571 0.0 103.046234 0.0 103.047226 0.0 103.048218 0.0 103.054169 35180.773438 103.060196 0.0 103.061188 0.0 103.06218 0.0 104.198921 0.0 104.199928 0.0 104.200935 0.0 104.204971 2883.783936 104.209007 0.0 104.210014 0.0 104.211021 0.0 105.039345 0.0 105.040367 0.0 105.041389 0.0 105.045471 4832.297363 105.050613 0.0 105.051636 0.0 105.052658 0.0 120.034866 0.0 120.03611 0.0 120.037361 0.0 120.044846 41802.179688 120.0522 0.0 120.053452 0.0 120.054695 0.0 121.023788 0.0 121.025055 0.0 121.026314 0.0 121.02758 0.0 121.028839 0.0 121.030106 0.0 121.031364 0.0 121.032631 0.0 121.03389 0.0 121.035156 0.0 121.036423 0.0 121.037682 0.0 121.038948 0.0 121.040207 0.0 121.041473 0.0 121.042732 0.0 121.043999 0.0 121.045265 0.0 121.046524 0.0 121.047791 0.0 121.049049 0.0 121.050316 0.0 121.051575 0.0 121.065453 3335813.75 121.07811 0.0 121.079376 0.0 121.080643 0.0 121.081902 0.0 121.083168 0.0 121.084435 0.0 121.085693 0.0 121.08696 0.0 121.088219 0.0 121.089485 0.0 121.090752 0.0 121.094543 0.0 121.09581 0.0 121.097069 0.0 121.098335 0.0 121.099602 0.0 121.100861 0.0 121.102127 0.0 121.103394 0.0 121.104652 0.0 121.105919 0.0 121.106926 0.0 121.108192 0.0 121.109459 0.0 121.110718 0.0 132.036346 0.0 132.037796 0.0 132.03923 0.0 132.047867 26822.337891 132.056656 0.0 132.05809 0.0 132.05954 0.0 138.046875 0.0 138.048401 0.0 138.049942 0.0 138.056107 4043.576172 138.062271 0.0 138.063812 0.0 138.065353 0.0 138.074585 0.0 138.076126 0.0 138.077667 0.0 138.079208 0.0 138.091522 313963.78125 138.105438 0.0 138.106979 0.0 138.108521 0.0 138.110062 0.0 162.018707 0.0 162.020676 0.0 162.022629 0.0 162.030457 3085.472656 162.038284 0.0 162.040237 0.0 162.042191 0.0 162.044144 0.0 162.046097 0.0 162.048065 0.0 162.055893 3617.19458 162.063721 0.0 162.065674 0.0 162.067627 0.0 162.077408 0.0 162.079376 0.0 162.081329 0.0 162.09111 5030.278809 162.099045 0.0 162.100998 0.0 162.102951 0.0 180.051666 0.0 180.053955 0.0 180.056244 0.0 180.067703 3948.686035 180.076691 0.0 180.078979 0.0 180.081284 0.0 180.083572 0.0 180.085861 0.0 180.101913 139852.015625 180.118149 0.0 180.120438 0.0 180.122726 0.0 180.125015 0.0 180.127319 0.0 180.138779 17903.228516 180.150253 0.0 180.152542 0.0 180.154831 0.0 180.159424 0.0 180.161713 0.0 180.164017 0.0 180.175476 6285.731445 180.187088 0.0 180.189377 0.0 180.191666 0.0 197.085831 0.0 197.088455 0.0 197.09108 0.0 197.101578 3008.453125 197.112076 0.0 197.1147 0.0 197.117325 0.0 202.015945 0.0 202.018661 0.0 202.021393 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338776 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338776 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338776 SCANS=371 56.965267 5797.739258 69.472084 843.965027 93.069626 1724.637695 100.027382 845.899841 116.001717 1484.93457 116.97216 2249.628418 121.064743 34571.777344 122.068108 929.954651 138.091476 1819.467529 140.068298 1000.367126 179.064209 3917.83667 180.065491 1494.870483 END IONS BEGIN IONS TITLE=CCMSLIB00016338777 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338777 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338777 SCANS=372 70.065956 3639.404541 71.049767 1043.304688 72.938019 3096.034912 74.006592 2209.041504 74.097008 1234.415649 77.039268 1933.95874 78.034363 929.406067 78.480316 921.410889 79.054916 10905.875 80.050034 16155.508789 81.034187 3500.500732 81.070564 1743.322876 82.06588 3144.078125 83.049706 5524.769043 84.044975 865.647461 84.081703 1785.751465 86.061035 1211.529785 88.040062 1386.818481 89.007622 1778.53418 90.948158 891.300598 91.054771 27160.851562 92.049942 1828.879395 92.058289 1003.813965 93.070343 62874.230469 94.029221 1780.53772 94.065567 35289.722656 94.071541 1722.253296 95.013496 1734.118408 95.049614 22817.484375 95.05542 1766.498291 95.086555 1142.720825 96.044914 4076.523926 96.052475 1053.678223 96.081276 2081.506836 97.029137 915.022217 97.991859 5503.711914 98.06028 1625.247925 101.060089 3921.859863 103.054588 30030.701172 103.575508 929.289673 105.045303 1787.104126 105.057655 1374.593506 105.070229 1336.548096 106.028824 1096.652832 106.065514 30776.835938 106.073006 2066.146484 107.014 1056.762939 107.049545 1411.783936 107.08596 1637.60083 108.044739 83587.1875 108.080887 1944.139404 109.028671 3977.411133 109.154472 985.52417 110.060356 5126.166992 111.044235 8818.688477 112.039497 2845.112793 112.075851 2510.750732 113.963791 7622.48877 114.055275 1285.784912 116.002151 6660.710938 116.971985 3202.130615 117.07016 2930.60498 118.065529 925.946167 119.048927 1315.141479 119.073364 1856.827393 120.045113 4408.242188 120.05246 1662.183228 120.080986 75215.445312 121.06498 783956.9375 122.023766 2792.959229 122.060257 6532.351074 123.044426 1198.523315 123.05484 1096.74707 124.039444 12983.043945 124.075661 5950.600586 131.974091 3039.537842 132.080521 1326.365234 134.012436 2372.707764 134.037292 1280.245728 134.060104 44819.625 134.06897 1837.268555 134.09639 36094.824219 134.104416 1580.604126 135.043747 1478.378296 136.075485 7427.880371 136.507446 1635.833008 136.999496 3544.058105 137.023514 3060.481934 137.059784 1283.148315 138.055008 9128.258789 138.091324 69933.5 138.100357 2611.024414 139.03891 3667.099365 139.987823 1273.367798 140.034546 983.72644 144.080505 1483.563965 146.004471 3502.05249 148.047226 1306.765625 148.07518 2645.354492 148.508286 1133.922363 149.08342 1982.456055 150.091324 1772.274048 151.585358 1048.144043 152.016785 1556.598999 152.033936 2632.271729 152.070572 47281.410156 152.106766 8895.06543 152.985962 3976.103271 155.973801 1248.905518 156.029022 1457.462646 162.041855 1921.445679 162.05452 22871.544922 162.066513 1421.959351 162.091125 23646.564453 163.074951 1341.256348 170.996384 4741.261719 175.02739 1399.313232 180.011215 2423.75415 180.029129 6929.938965 180.04866 1607.388062 180.065201 43188.359375 180.079666 7603.352051 180.101486 71671.835938 180.135681 7192.031738 180.174088 1421.020508 188.970444 1328.160767 198.039505 3404.872559 198.991516 4873.192871 END IONS BEGIN IONS TITLE=CCMSLIB00016338778 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338778 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338778 SCANS=373 71.049828 682.372009 71.929863 1626.847656 72.081451 1901.885132 72.9375 2096.634766 79.054993 1255.426758 79.14827 635.445068 80.050049 1364.414917 81.033951 761.702087 83.049812 771.712769 84.081253 2773.487549 86.060135 878.130005 86.096802 1954.821655 90.948013 2716.750488 91.054688 2970.432617 93.07045 4058.017334 93.137375 701.63916 94.065681 1164.009033 95.049721 2403.101318 99.094597 815.131348 103.054413 1950.362671 105.070129 837.084717 106.065369 1792.28479 106.073456 875.024109 107.085907 1094.109863 108.044594 2643.221436 108.081154 998.384399 108.958549 1374.00354 109.028458 998.548523 109.076584 762.241028 110.060127 2527.442871 112.075623 1265.281982 113.035477 680.186646 116.312302 867.336487 116.971886 1609.02771 117.979889 864.299255 118.943092 677.261841 119.073021 1259.592407 120.055939 4818.161621 120.081642 3304.246826 120.088799 1002.896118 120.878593 5049.168945 121.065063 78032.367188 121.075012 3093.982666 124.039459 2938.490967 124.075447 1180.568604 125.960526 750.452576 128.950821 975.106262 129.102341 728.247314 129.99588 2388.94458 130.085632 1251.109253 134.060242 6729.959473 134.06929 1116.852783 134.096298 9686.292969 135.055298 4271.224121 135.08049 1026.405029 136.075378 918.709351 138.05484 2047.089355 138.064758 803.154541 138.091522 5798.09082 144.055542 999.620056 147.067612 770.329224 147.112625 852.838867 150.054932 830.226135 150.091049 1043.118652 152.070343 5484.213867 152.081589 4063.172119 152.10704 3963.628906 162.054871 4065.974609 162.066208 36774.929688 162.090759 12270.703125 162.136063 990.551025 163.123199 681.351501 170.960953 1346.948486 172.697632 719.001648 174.984268 1358.410889 180.021652 1572.761353 180.06424 12041.859375 180.078964 3990.192139 180.09024 1108.431152 180.101501 37378.414062 180.11528 1874.509521 180.136917 2517.835938 180.149261 1197.151855 END IONS BEGIN IONS TITLE=CCMSLIB00016338779 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338779 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338779 SCANS=374 79.204063 0.0 79.204735 0.0 79.205406 0.0 86.055611 0.0 86.056374 0.0 86.057129 0.0 86.060913 2200.417236 86.063896 0.0 86.064651 0.0 86.065414 0.0 94.059891 0.0 94.06076 0.0 94.061623 0.0 94.065086 2383.073242 94.069321 0.0 94.070183 0.0 94.071053 0.0 110.053284 0.0 110.054375 0.0 110.055473 0.0 110.060951 2165.138428 110.065285 0.0 110.066376 0.0 110.067474 0.0 112.067017 0.0 112.068138 0.0 112.069267 0.0 112.076019 24274.654297 112.082764 0.0 112.083885 0.0 112.085014 0.0 120.033585 0.0 120.034828 0.0 120.036079 0.0 120.044807 49397.722656 120.053535 0.0 120.054787 0.0 120.05603 0.0 120.072258 0.0 120.073502 0.0 120.074753 0.0 120.080994 4390.269531 120.087227 0.0 120.088478 0.0 120.089729 0.0 121.0504 0.0 121.051659 0.0 121.052925 0.0 121.065559 119233.648438 121.075569 0.0 121.076836 0.0 121.078094 0.0 138.043884 0.0 138.045425 0.0 138.046967 0.0 138.054657 4404.651855 138.062164 0.0 138.063705 0.0 138.065231 0.0 138.079086 0.0 138.080627 0.0 138.082169 0.0 138.0914 18180.15625 138.100922 0.0 138.102463 0.0 138.104004 0.0 162.040344 0.0 162.042297 0.0 162.044266 0.0 162.054047 4061.720215 162.063766 0.0 162.06572 0.0 162.067688 0.0 162.073563 0.0 162.075516 0.0 162.077469 0.0 162.091171 59725.726562 162.104919 0.0 162.106888 0.0 162.108841 0.0 163.111954 0.0 163.113922 0.0 163.115906 0.0 163.12381 2155.46582 163.131836 0.0 163.133804 0.0 163.135788 0.0 174.96907 0.0 174.971268 0.0 174.973465 0.0 174.984436 3923.874023 174.995407 0.0 174.997589 0.0 174.999786 0.0 180.0495 0.0 180.051788 0.0 180.054077 0.0 180.065536 3472.955811 180.076752 0.0 180.079056 0.0 180.081345 0.0 180.083633 0.0 180.085922 0.0 180.088226 0.0 180.101974 42303.542969 180.115738 0.0 180.118027 0.0 180.120316 0.0 202.015717 0.0 202.018433 0.0 202.021149 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338780 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338780 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338780 SCANS=375 56.965214 1298.922241 60.333157 860.920959 66.802834 747.221863 86.089767 881.706238 111.528702 908.140747 116.971687 1354.574097 121.064682 47250.417969 122.068047 1950.378174 133.023422 819.25354 134.012573 1135.644043 138.091064 1727.219482 159.842972 1018.780762 179.064133 1812.821655 179.124557 1096.969238 180.101807 1069.264648 187.129196 919.756775 END IONS BEGIN IONS TITLE=CCMSLIB00016338781 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338781 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338781 SCANS=376 56.375267 732.256592 56.965233 4691.010254 62.16835 804.806458 64.121941 786.913269 87.423729 1130.693359 97.99144 2094.5625 103.586418 735.613647 111.692368 916.807983 116.002335 1898.849243 116.972153 3508.623779 121.064903 20890.447266 121.72805 1111.946655 138.090973 1033.705444 179.125656 1083.567627 180.102448 1321.285034 END IONS BEGIN IONS TITLE=CCMSLIB00016338782 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338782 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338782 SCANS=377 51.907375 764.707825 56.965267 8160.51123 97.991295 4351.086426 98.39502 1071.240601 100.726357 778.022034 112.243019 871.722046 116.00177 4715.242676 116.972061 4260.642578 118.381241 890.419678 120.94722 826.317627 121.064636 19487.671875 134.012497 1280.786499 138.091217 1212.530151 139.987793 1369.209229 156.335434 850.875854 173.956146 941.509949 179.063675 1215.839355 END IONS BEGIN IONS TITLE=CCMSLIB00016338783 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338783 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338783 SCANS=378 53.73373 677.005615 56.965237 5150.786621 62.209724 826.650269 64.894852 794.688782 67.768845 911.594421 76.01181 753.056213 79.700417 870.380676 79.735748 853.518311 80.150162 1030.413086 85.308182 954.595337 85.756668 838.079956 90.25518 893.309082 97.991287 1320.591553 99.819733 804.737549 115.029236 929.934021 116.002281 893.99469 116.971939 1271.703003 121.064659 18248.667969 138.092377 948.914246 151.564392 976.98938 179.063065 1656.463501 180.066406 1202.768188 END IONS BEGIN IONS TITLE=CCMSLIB00016338784 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338784 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338784 SCANS=379 56.965279 3541.67334 75.008789 846.464172 75.864037 764.978577 82.882919 732.263062 88.428062 966.388916 104.970238 923.40863 121.064789 20944.603516 138.091446 994.549316 179.063873 1855.037842 END IONS BEGIN IONS TITLE=CCMSLIB00016338785 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338785 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338785 SCANS=380 54.249012 1591.844116 56.965282 7119.902344 60.044807 2392.018555 77.039101 1908.034302 79.054489 3193.030518 86.060295 3957.681396 91.054344 9819.453125 93.069923 33586.644531 95.049171 4099.323242 96.011391 2213.524902 97.991463 3612.238525 103.054169 11028.712891 106.065529 3220.40625 108.044312 20242.621094 119.811874 1617.801392 120.080795 3446.338135 121.04686 7117.318848 121.064888 1205750.5 121.079376 6675.254395 121.082962 9026.264648 134.059692 5343.481445 134.096558 4337.127441 138.080582 2120.3396 138.091492 99740.875 151.061966 1999.411255 152.070892 12102.791992 162.091766 4760.124023 171.109146 1749.164307 171.474808 1835.988525 180.065979 5776.285156 180.089462 5197.099121 180.102036 121923.945312 180.13739 4360.333496 END IONS BEGIN IONS TITLE=CCMSLIB00016338786 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338786 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338786 SCANS=381 53.99905 927.409424 54.224098 748.487427 59.4548 673.81543 70.291008 724.481323 71.229729 772.901978 88.931885 849.103271 94.609207 975.711365 99.912338 815.847534 121.064537 18398.289062 138.090576 1112.40271 141.934433 1043.910767 169.230087 879.474182 173.495285 913.470459 192.278122 1049.875 END IONS BEGIN IONS TITLE=CCMSLIB00016338787 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338787 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338787 SCANS=382 50.965302 665.357483 53.404484 760.429993 56.965237 4943.46582 66.259605 691.458191 67.37986 729.802429 78.619156 772.772888 84.351067 743.857056 91.452988 1050.508301 109.429352 899.353943 116.971947 1581.872437 121.064667 25577.628906 138.090973 1299.76001 140.068924 1099.114624 155.975494 956.554443 165.816391 930.702942 179.062866 1423.60022 179.148911 1072.814087 180.065933 1107.281494 188.05246 869.441956 END IONS BEGIN IONS TITLE=CCMSLIB00016338788 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338788 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338788 SCANS=383 52.129425 723.014954 52.823109 756.729431 56.965263 5492.442383 84.723267 890.274536 91.007858 862.553772 116.971947 4033.356689 121.064659 25122.960938 138.091553 2037.687012 179.063812 1948.059204 180.06459 1268.159546 END IONS BEGIN IONS TITLE=CCMSLIB00016338789 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338789 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338789 SCANS=384 53.155319 737.199341 53.291271 669.229065 55.886074 641.709534 56.705383 662.112549 56.965244 5253.709961 65.544922 764.390869 82.254494 842.616089 97.990791 986.790771 116.972305 1206.118774 121.064766 26262.015625 138.0914 1290.895264 167.253326 819.038696 179.063538 1716.149414 180.065201 1249.329224 180.102081 1015.362427 END IONS BEGIN IONS TITLE=CCMSLIB00016338790 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338790 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338790 SCANS=385 50.706196 718.600403 59.101906 850.380371 74.847702 788.933533 95.359299 812.618164 121.064659 22100.505859 122.85524 858.413696 138.091202 1103.917114 146.474182 860.496887 162.707489 900.863525 179.063583 1033.547852 180.065582 1626.096924 END IONS BEGIN IONS TITLE=CCMSLIB00016338791 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338791 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338791 SCANS=386 56.965244 5036.206055 60.604366 771.492126 70.934387 772.740234 79.883507 844.571777 95.611916 892.594482 97.991272 1846.160889 99.260338 860.396606 107.254349 789.140198 116.001945 1667.595215 116.972458 2940.974854 121.064659 23789.234375 134.012131 1018.126892 138.091614 1069.188232 140.068268 1105.385498 142.099365 860.312866 179.063446 1770.568481 END IONS BEGIN IONS TITLE=CCMSLIB00016338792 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338792 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338792 SCANS=387 50.847401 679.069641 55.075226 706.600159 56.965286 5382.229492 71.434471 793.412842 76.958603 796.522644 111.324173 962.695801 116.001785 1173.155762 116.971909 900.324158 120.080421 881.383606 121.064873 21666.103516 125.59034 964.382996 126.735115 879.383301 127.079468 857.655151 138.09137 1535.678833 140.067688 983.172668 155.97496 983.372986 156.811691 922.265076 162.056244 960.739868 167.747955 940.704834 179.062637 914.655884 180.065674 1914.513306 183.713562 1069.750977 END IONS BEGIN IONS TITLE=CCMSLIB00016338793 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338793 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338793 SCANS=388 56.965679 10164.282227 59.049828 1763.235229 60.662502 1279.574219 67.93679 1264.389038 71.335472 2397.381836 73.029182 14043.782227 81.806053 1210.139893 83.08522 1066.42334 91.106239 1275.451172 93.070396 2153.121826 95.085991 1667.532349 97.05381 1967.771729 97.991684 7808.067383 105.069878 1823.628052 107.086082 1754.79834 111.969429 1443.693604 116.002457 2639.898682 116.972046 6580.693848 121.064941 148916.734375 121.101295 2976.599365 122.068558 5741.234863 128.95108 1533.493896 135.116806 7554.223633 138.055038 8648.341797 138.064651 1451.325684 138.091644 19709.113281 139.01796 5579.211914 139.050461 1989.458252 139.076202 1354.863159 139.086182 1556.110718 139.112289 2605.105713 139.988419 9264.963867 140.033371 1417.530518 140.069412 2049.383057 153.138611 14134.15625 163.111725 5337.229492 174.261353 1190.615967 179.063248 27362.166016 179.117798 22760.994141 180.047501 8240.40332 180.065918 9769.6875 180.080246 1324.902588 180.101929 17786.847656 180.120544 2106.707275 181.058304 1585.102417 181.098114 2720.37085 181.121002 47645.734375 181.134445 9492.082031 END IONS BEGIN IONS TITLE=CCMSLIB00016338794 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338794 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338794 SCANS=389 53.550583 1155.998047 53.550957 1004.795166 55.935104 1092.740601 55.935501 1045.625977 59.50095 1096.563599 59.501385 1083.01416 60.044434 1398.295044 60.044876 2043.730713 60.045315 2172.389648 60.045757 1694.032837 68.698463 1942.018066 68.699005 3876.050049 68.699547 4827.477539 68.700089 3611.464111 91.05423 1335.255493 91.055054 1394.489136 93.068115 1062.828491 93.06897 2966.184082 93.069817 5010.004395 93.070671 5614.105957 93.071526 3724.322754 93.072372 1786.600952 106.82682 1063.832275 106.827866 1143.185181 111.968025 1039.479858 111.969154 1161.366943 116.97065 1198.935791 116.971848 1380.199585 116.973045 1122.479614 118.034935 1110.541016 121.055801 1326.647949 121.057068 3382.723633 121.058334 5086.601074 121.059593 9670.911133 121.06086 35303.484375 121.062119 118436.273438 121.063385 225040.765625 121.064644 329124.84375 121.06591 300711.28125 121.067177 187343.015625 121.068436 82684.234375 121.069702 23149.128906 121.070961 7464.513672 121.072227 5872.614746 121.073494 2906.544189 122.06765 1099.461426 125.713585 1011.64386 129.978119 1569.971191 129.979523 1711.15564 129.980927 1310.032837 135.042007 1047.527954 135.043503 1269.990967 135.044983 1022.993896 138.085617 3684.161621 138.087143 14813.118164 138.088684 36360.039062 138.090225 59718.242188 138.091766 68293.03125 138.093307 48106.164062 138.094849 26095.365234 138.09639 8099.796875 138.097916 2424.259766 138.099457 1308.581177 138.102631 1845.032471 139.896255 1022.366333 139.897812 1061.561279 145.027039 1399.664307 145.028702 1628.33252 145.03035 1337.459961 155.975113 1192.914429 155.976959 1028.967773 162.053986 1089.151733 162.055939 1140.943359 163.032562 1460.479004 163.034531 5801.967285 163.036514 11112.557617 163.038483 16038.99707 163.040466 14030.114258 163.042435 8508.743164 163.044403 3458.491211 174.9832 1593.527222 174.985397 1935.784912 174.987579 1667.928589 174.989777 1014.451416 180.031204 2622.428711 180.033493 6819.571289 180.035782 11234.618164 180.038086 12938.703125 180.040375 9254.18457 180.042664 5094.087891 180.044952 1568.491455 180.063782 1453.565186 180.066071 1697.629639 180.068359 1408.261353 180.093536 1206.136108 180.09584 5068.588379 180.098129 11770.253906 180.100418 19002.744141 180.102707 20577.798828 180.105011 13828.878906 180.1073 7001.324707 180.109589 1897.019653 197.990829 1059.875732 197.993469 1081.500366 END IONS BEGIN IONS TITLE=CCMSLIB00016338795 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338795 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338795 SCANS=390 50.450222 754.410461 56.965294 3988.35376 57.714424 746.788025 58.15226 705.129944 61.341557 741.244385 73.958786 884.526611 80.313896 846.921753 93.98658 792.012634 109.430809 916.629761 116.972122 1202.783325 119.462967 845.618713 121.064682 22744.445312 122.068405 1267.439209 138.091171 1121.539795 140.067581 1468.288452 163.350174 1088.005249 179.063828 2147.995361 180.064651 1401.909302 END IONS BEGIN IONS TITLE=CCMSLIB00016338796 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338796 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338796 SCANS=391 56.965069 4602.979492 64.077698 719.786377 67.770012 700.451111 71.428833 844.217346 88.705391 752.200073 97.991333 1067.775513 102.93988 815.906128 116.97213 1666.302368 120.042175 863.156372 121.06472 17162.224609 134.011627 1111.801758 138.090775 1150.113525 140.067963 1046.529419 151.334412 921.2453 157.90416 884.982727 179.063782 2105.901611 180.101624 1522.038696 END IONS BEGIN IONS TITLE=CCMSLIB00016338797 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338797 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338797 SCANS=392 55.258419 1353.132324 55.258808 1609.155518 55.259197 1434.512817 60.043949 2773.416016 60.044392 6070.087891 60.044834 9642.99707 60.045273 10778.513672 60.045715 7504.622559 60.046158 3907.891846 69.804672 1649.986816 69.805222 2595.59375 69.805779 2738.0 69.806328 2008.739868 69.806885 1110.56311 69.807991 1317.173462 69.80854 1893.176025 69.809097 1874.276123 69.809647 1150.019531 74.09742 1214.236572 74.098022 1488.467041 74.098633 1302.760864 77.03878 1612.378784 77.039421 2039.481201 77.04007 1780.14502 77.04071 1028.95166 82.830124 1380.740356 82.830841 1535.462402 82.831558 1296.617432 91.052521 1517.630005 91.053345 3153.973633 91.054169 5726.17334 91.054993 6859.141602 91.055817 4888.103516 91.056641 1882.286987 93.067955 3869.61499 93.06881 10830.50293 93.069664 18251.980469 93.070511 22227.675781 93.071365 16245.495117 93.072212 9007.079102 93.073067 2759.570068 103.051971 1864.379028 103.052963 4787.091797 103.053955 7864.57666 103.054947 9208.814453 103.055939 6638.089355 103.056931 3591.959961 103.057922 1286.655396 121.055717 1831.634033 121.056976 9520.825195 121.058243 16879.15625 121.059502 27075.318359 121.060768 93163.671875 121.062035 320412.65625 121.063293 637922.3125 121.06456 967576.6875 121.065819 935952.6875 121.067085 597341.75 121.068352 281908.75 121.069611 80901.039062 121.070877 27083.632812 121.072136 21731.917969 121.073402 14278.051758 121.074669 5766.373047 122.066284 2368.954834 122.067558 5454.195801 122.06884 6776.664062 122.070122 4981.98877 122.071396 2149.341553 136.222458 1325.331299 136.223969 1791.041382 136.225479 1742.86377 136.22699 1210.55188 138.085464 9774.147461 138.087006 40872.964844 138.088547 108233.773438 138.090073 180696.625 138.091614 215099.953125 138.093155 155825.828125 138.094696 86756.59375 138.096237 28227.476562 138.097778 8994.098633 138.099319 4346.79834 138.100861 2043.063965 139.091415 1691.021729 139.092972 2371.93042 139.094528 2404.542969 139.096085 1748.872437 162.087143 1051.542603 162.089096 1758.001099 162.091049 2008.559814 162.093002 1620.325684 163.032684 1046.106079 163.034653 3544.040039 163.036621 6395.02002 163.038605 8826.410156 163.040573 7423.990723 163.042557 4305.373047 163.044525 1322.124756 174.980881 1680.01709 174.983078 2458.112793 174.98526 2433.814941 174.987457 1668.825562 180.033859 1849.769409 180.036148 2963.116455 180.038437 3548.844727 180.040741 3249.606201 180.04303 2223.807617 180.045319 1059.783325 180.09317 2685.421631 180.095459 13204.927734 180.097748 34061.808594 180.100037 56606.1875 180.102341 65640.273438 180.10463 46689.0 180.106918 25682.501953 180.109207 8311.248047 180.111511 2648.783203 180.1138 1085.688354 180.132416 1169.699463 180.13472 1826.092163 180.137009 1883.516479 180.139297 1305.110962 END IONS BEGIN IONS TITLE=CCMSLIB00016338798 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338798 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338798 SCANS=393 56.849667 757.651794 56.965263 7225.658691 59.863152 707.258545 65.825066 855.12915 74.529808 847.709412 74.751915 842.887268 97.991463 1071.892822 115.815384 862.357849 116.971962 3301.275146 121.064812 25063.025391 131.040482 1037.052734 138.090851 937.018066 166.848282 893.838013 180.066238 3421.744873 END IONS BEGIN IONS TITLE=CCMSLIB00016338799 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338799 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338799 SCANS=394 51.34877 847.325012 53.696716 699.776306 58.149666 682.547668 59.216732 758.011108 62.323261 693.951355 66.005249 703.512939 81.502861 940.475586 105.192184 827.847778 105.71624 885.011414 121.064751 25030.736328 138.0914 1130.167969 174.983871 1012.815613 180.065948 1185.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016338800 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338800 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338800 SCANS=395 51.326454 783.445251 56.965237 2199.717529 65.170784 779.291199 75.755867 839.352478 81.44117 909.688293 86.209244 809.104858 87.672409 935.156189 97.991478 1726.68811 107.540276 796.771912 107.665665 900.955811 113.515335 1138.116821 113.606918 909.787598 116.972107 1755.276245 121.064705 40479.332031 121.073196 1857.213745 122.068573 1461.468506 128.599289 929.831787 134.013016 896.85553 138.091003 1935.864868 140.067871 1441.013916 148.683578 801.804199 153.871536 909.412231 179.063354 1573.830688 193.570663 836.642639 END IONS BEGIN IONS TITLE=CCMSLIB00016338801 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338801 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338801 SCANS=396 54.499699 683.389282 55.566967 692.654846 57.676487 811.271484 63.429661 916.959595 93.070793 866.961426 93.689224 1036.869995 97.978233 849.153503 98.588127 838.366943 105.995064 812.34082 121.064674 24881.337891 121.073273 1327.522217 136.074997 852.105469 138.091385 1274.383545 157.452179 852.3302 167.574097 781.216858 180.06842 1030.016235 182.374054 1123.638306 END IONS BEGIN IONS TITLE=CCMSLIB00016338802 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338802 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338802 SCANS=397 56.965286 4581.085938 57.103779 851.531555 69.79686 920.17572 74.75042 748.045959 75.168373 768.420044 85.722641 859.555908 93.07 1129.130493 109.467766 834.109131 116.002007 816.933167 116.971985 1666.011353 121.064766 28719.792969 122.067459 934.515076 138.091263 989.698425 155.974533 868.479736 179.064331 3771.689697 180.102081 1900.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016338803 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338803 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338803 SCANS=398 56.965164 3800.030029 62.375797 692.248352 75.294693 817.66449 93.069641 1092.960693 121.064682 28581.097656 128.795029 909.533875 138.091095 1316.973389 154.477859 946.339111 158.925949 839.830933 172.342484 783.571655 179.063477 1124.623169 180.065521 1218.821655 END IONS BEGIN IONS TITLE=CCMSLIB00016338804 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338804 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338804 SCANS=399 52.574341 693.335999 56.965355 1333.891846 58.501602 818.8927 58.568417 699.229492 75.348457 856.653259 83.898018 781.240967 116.972069 1734.704834 117.087929 950.315369 121.064545 14727.62207 126.173592 978.637329 138.091202 1101.255493 140.068542 1254.251099 140.194809 1003.629272 199.041626 870.353638 END IONS BEGIN IONS TITLE=CCMSLIB00016338805 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338805 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338805 SCANS=400 53.294792 709.395142 54.564255 646.863281 92.727486 832.780701 95.002777 873.505432 96.37352 1434.559937 103.510117 919.284973 121.064682 28915.851562 138.091064 1902.172729 138.984192 909.980103 163.257797 848.730896 180.101181 844.438904 END IONS BEGIN IONS TITLE=CCMSLIB00016338806 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338806 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338806 SCANS=401 56.965351 992.209412 70.751396 845.39093 104.836632 800.811462 116.001862 943.267334 121.064491 17410.736328 137.711838 869.605347 138.091888 1306.997437 179.06424 1510.32312 180.102325 992.025574 END IONS BEGIN IONS TITLE=CCMSLIB00016338807 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338807 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338807 SCANS=402 56.965263 7269.224121 96.636513 834.013977 97.991013 1786.285034 112.342621 816.4729 116.001938 1388.750366 116.972046 2166.953613 121.064751 16284.55957 134.05957 981.743896 134.162613 892.577637 138.090714 1052.762817 140.068253 1068.092529 155.974533 1639.658081 179.063904 1472.711914 180.065872 5219.57373 END IONS BEGIN IONS TITLE=CCMSLIB00016338808 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338808 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338808 SCANS=403 54.422405 706.055725 56.717239 768.390442 56.965233 4439.881836 67.217918 806.734558 78.255974 870.380676 82.131813 831.058533 83.224243 975.281982 88.319 1059.882935 97.991249 2011.260132 116.00177 1683.983032 116.972023 2037.603516 120.362595 844.824341 121.064705 20668.542969 138.091446 1149.218872 140.068069 895.610352 142.433823 877.673279 155.974838 1815.70813 185.064865 970.070007 185.813889 950.45575 END IONS BEGIN IONS TITLE=CCMSLIB00016338809 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338809 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338809 SCANS=404 55.982273 696.328247 56.965244 5076.86084 57.475361 702.657837 82.469749 946.122498 97.991722 976.626526 98.960594 821.112854 116.001625 1285.472534 121.064819 25106.587891 138.091537 1239.450317 140.067856 834.238586 171.670441 843.798523 171.685562 912.177124 179.063766 1383.772217 180.102478 1288.450928 END IONS BEGIN IONS TITLE=CCMSLIB00016338810 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338810 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338810 SCANS=405 56.965305 1339.168945 61.964481 825.199585 105.627678 829.718994 105.635857 775.176453 106.359222 969.660339 116.971909 1467.289917 121.064621 16271.179688 138.091125 1103.129639 179.064224 3648.545898 END IONS BEGIN IONS TITLE=CCMSLIB00016338811 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338811 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338811 SCANS=406 53.03915 1410.594238 55.018417 5011.925781 56.96534 5860.967285 57.03405 1733.502441 57.926235 956.835754 58.065559 10762.02832 59.068874 2640.050781 60.04493 5223.371094 60.081459 1195.42627 65.038918 2319.231201 67.054413 2035.515381 68.049965 2578.260254 68.681435 1223.556763 69.03389 6097.014648 69.070229 14094.420898 70.065544 4926.63916 70.765121 1038.295776 72.081139 7271.639648 73.028732 1530.02356 76.022278 1397.025269 77.038879 6640.922852 79.054413 4506.854492 80.049606 54208.042969 81.033424 4703.472168 81.070122 1605.151245 81.232628 1118.838867 82.065376 5664.653809 82.655212 1084.017578 83.049385 1508.0625 84.080872 36742.976562 85.028419 17478.822266 86.060051 8586.358398 86.096504 112280.695312 91.054283 37248.566406 92.057655 4846.646484 93.069916 88461.117188 94.065201 1760.487671 94.073265 6909.263184 95.049057 18129.408203 95.085716 1661.59668 96.044151 2275.86792 97.028252 2577.665039 97.064804 2708.729004 99.044212 1310.514282 103.054146 28276.210938 105.033478 146133.4375 105.069939 2194.607422 106.036972 9492.171875 106.065125 7060.638672 107.049103 10103.12793 107.085289 4490.652832 108.037483 1598.942993 108.044342 47448.871094 108.080742 4956.259766 109.028801 1615.400391 109.047935 1192.250244 109.064415 2106.443848 109.075928 1263.058472 110.036919 1256.352905 110.059853 1684.385254 111.043907 2190.143555 111.968353 5280.470703 114.091431 1690.499756 119.048981 20839.191406 119.085434 5287.553711 120.052208 20541.007812 120.080719 7580.78418 121.064728 3246395.5 122.068024 301597.1875 122.096558 12630.59375 123.054947 1970.345337 123.080399 2003.316284 125.059387 2284.197754 125.095009 1447.239746 125.106812 5557.758789 127.038773 7235.873047 129.979187 1997.310547 133.065002 2116.392822 133.100342 1538.877563 134.059906 14794.135742 134.096497 10345.545898 135.04422 8504.511719 135.080139 8004.841797 136.11203 478884.1875 137.060013 9308.667969 138.091248 252625.828125 139.039154 1236.679443 139.07515 1911.336182 139.094574 25442.408203 139.122742 9646.967773 141.723297 1345.300171 145.028076 5073.507812 145.048645 2833.664307 147.043686 10887.789062 148.051865 3910.082031 149.023102 1981.495361 151.039429 1454.818848 151.07547 25431.636719 152.070175 18129.695312 152.106918 1515.881104 153.054871 2663.629395 153.091202 2178.003906 153.102356 17425.306641 153.13858 102215.117188 162.054428 4472.01123 162.091537 5077.787598 163.027283 1505.341431 163.038879 36086.585938 163.086319 1859.483643 163.11116 2437.012207 163.122971 17080.429688 164.070282 1919.366089 164.106964 24445.449219 165.054657 1696.584351 171.064438 9203.303711 174.985077 1571.381836 179.033783 23496.955078 179.070175 13387.855469 179.082962 1877.953369 179.12706 47233.082031 179.153122 13406.057617 180.028122 21108.085938 180.065445 29813.277344 180.101669 129340.296875 180.137024 5475.862793 181.035278 1804.502686 181.049255 48459.332031 181.064651 1803.978516 181.083405 17187.322266 181.098984 8706.537109 181.104797 9469.211914 181.13327 135310.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016338812 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338812 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338812 SCANS=407 60.591782 707.545837 68.421173 832.607178 68.919479 725.334045 77.905083 885.855591 78.240662 750.568604 96.100395 785.317505 114.993195 834.898682 121.064789 20556.001953 125.103889 963.98114 135.276901 849.604797 138.091614 983.654724 179.064194 1838.828491 180.065308 1451.047974 180.101547 1010.038574 END IONS BEGIN IONS TITLE=CCMSLIB00016338813 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338813 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338813 SCANS=408 51.895084 665.710938 54.158218 654.537964 56.965263 7380.226074 56.996033 803.644409 60.502316 974.345154 66.332832 773.476196 71.132347 877.824341 73.735252 685.781738 74.143517 752.862976 86.869095 824.83667 87.34639 996.347351 88.742188 876.476807 97.99131 3815.515869 116.002235 990.92865 116.971886 2229.263672 121.064751 27538.197266 122.068085 993.80426 123.145958 875.586792 138.091187 1363.908447 140.067856 1058.15271 168.672195 821.844177 176.590454 992.924927 179.063339 1549.820801 180.065002 1163.372681 END IONS BEGIN IONS TITLE=CCMSLIB00016338814 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338814 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338814 SCANS=409 50.412769 741.707214 93.069695 3166.509033 95.433189 973.624634 97.823105 847.085449 103.054581 828.269714 121.064682 112033.039062 122.068085 5378.462891 138.091415 6140.194336 146.287476 892.364868 180.06633 1494.349243 180.102478 2116.05127 END IONS BEGIN IONS TITLE=CCMSLIB00016338815 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338815 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338815 SCANS=410 77.038483 87943.6875 83.73439 5073.763672 86.060234 55469.660156 87.49305 4817.783691 91.054207 303978.0625 91.059807 11006.230469 93.069901 656366.125 95.04911 188514.84375 102.046364 5228.572754 103.054184 469344.25 105.044907 36673.550781 110.060028 6761.476074 112.07576 183362.015625 120.080727 74735.929688 121.064774 25841458.0 134.09639 11948.186523 135.06752 40367.347656 138.091278 7646941.0 152.107468 9290.068359 162.0914 506871.0 163.075287 41082.191406 180.101883 3366651.5 END IONS BEGIN IONS TITLE=CCMSLIB00016338816 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338816 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338816 SCANS=411 60.043972 1612.209473 60.044415 3591.547607 60.044857 5713.751953 60.045296 6279.005859 60.045738 4380.855469 60.046181 2349.66748 69.937088 1254.200317 69.937645 1734.310181 69.938202 1678.560547 69.938751 1114.02063 91.053375 1663.467163 91.054207 2397.739502 91.055031 2385.393311 91.055855 1636.780396 93.068176 2983.925293 93.069023 6738.668457 93.069878 10786.863281 93.070724 12167.035156 93.071579 8569.327148 93.072433 4618.178711 93.07328 1232.243408 103.053001 1320.09375 103.053993 1897.779175 103.054985 1893.006836 103.055977 1298.942871 111.966866 2066.095459 111.967995 3626.462646 111.969116 4322.65625 111.970238 3036.894287 111.971367 1216.252197 116.971809 1180.231689 116.973007 1094.385132 121.055763 1437.268188 121.05703 5844.475586 121.058296 9438.697266 121.059555 16061.076172 121.060822 55994.609375 121.06208 189662.96875 121.063347 368437.15625 121.064613 548693.8125 121.065872 515457.34375 121.067139 324801.78125 121.068398 148314.328125 121.069664 42022.832031 121.07093 13900.852539 121.072189 11254.669922 121.073456 6673.368164 121.074715 2571.55127 122.06633 1280.460205 122.067604 2217.517578 122.068886 3779.405518 122.070168 2111.368408 122.071442 1195.836426 129.978088 1074.392822 129.979492 1149.887695 134.034042 1004.451355 138.082489 1647.528564 138.08403 1886.311523 138.085571 6432.092285 138.087112 25018.431641 138.088654 62878.53125 138.090195 103788.664062 138.091736 120806.96875 138.093262 86118.359375 138.094803 47244.945312 138.096344 14876.503906 138.097885 4485.525391 138.099426 2302.927979 138.100967 1484.459839 155.975052 1014.774719 162.089157 1487.29834 162.09111 1792.365234 162.093063 1494.1698 163.032791 1395.054199 163.03476 4830.89209 163.036743 8777.021484 163.038712 12188.985352 163.04068 10319.609375 163.042664 6201.86377 163.044632 2334.300781 163.076187 1074.378296 174.983139 1049.015747 174.985336 1329.199219 174.987534 1130.232666 180.031555 1830.551392 180.033844 4666.461426 180.036148 7683.09082 180.038437 9073.224609 180.040726 6769.918945 180.043015 3889.939941 180.045303 1285.498535 180.063721 1608.968628 180.06601 1939.397949 180.068298 1615.911499 180.093216 1189.539917 180.095505 6295.371582 180.097809 15811.787109 180.100098 26050.865234 180.102386 29512.5625 180.104675 20675.328125 180.106979 11147.630859 180.109268 3551.233887 180.111557 1169.855469 181.04628 1201.066772 181.048584 1556.765747 181.050903 1400.514038 END IONS BEGIN IONS TITLE=CCMSLIB00016338817 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338817 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338817 SCANS=412 52.553158 688.212524 56.965332 1609.193604 58.256756 742.501587 63.411446 731.929199 71.601143 831.034241 72.380478 784.066223 99.278656 900.2453 116.001465 1027.375977 116.97171 1387.050537 121.064713 22819.037109 124.499146 831.013367 124.561256 974.489441 127.346222 1100.410889 138.091522 1642.929321 156.969742 975.857239 179.063828 1163.323608 END IONS BEGIN IONS TITLE=CCMSLIB00016338818 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338818 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338818 SCANS=413 51.233147 1112.523315 55.807827 1280.275757 56.965633 12018.261719 59.049786 1225.326294 61.480358 1343.267578 71.104538 1395.438965 71.10804 4492.128418 73.029152 13687.785156 93.070503 1416.968018 95.08625 1402.248901 97.053055 1329.714478 97.991684 6348.212891 116.002434 1398.925537 116.972046 13678.875 120.045059 1265.411865 121.06488 125247.75 122.068214 2466.609131 124.825439 1309.322876 138.05513 11208.891602 138.065125 2700.374268 138.091217 18930.527344 138.101761 2147.413086 139.018097 2647.336914 139.05011 2961.401855 139.086411 2631.178223 139.111481 1378.055786 139.987854 17670.677734 140.03392 1622.029541 140.068939 2136.375 152.753922 1226.856445 153.138458 19340.167969 169.977966 1882.484497 179.063141 37935.945312 179.079498 2241.081543 179.117554 27529.685547 179.142502 2327.02002 180.047714 2807.58374 180.066467 7636.128418 180.082153 2092.574463 180.102066 17444.857422 180.121384 6629.068359 180.137039 1408.935791 181.058975 2009.674316 181.097473 2759.754639 181.121429 2914.302734 181.134171 25182.978516 183.007477 1218.143433 END IONS BEGIN IONS TITLE=CCMSLIB00016338819 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338819 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338819 SCANS=414 53.611732 759.087463 53.666416 657.700317 56.96521 3613.504639 62.719074 759.346191 78.936821 915.619507 97.991333 2115.532471 116.971451 1489.511597 121.064789 20659.273438 138.091202 1421.48584 140.067459 884.189331 145.782654 901.32019 174.985764 1009.355591 END IONS BEGIN IONS TITLE=CCMSLIB00016338820 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338820 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338820 SCANS=415 50.87146 860.32019 51.063133 732.300476 56.965263 4265.396973 58.932564 879.471558 63.021252 736.352844 93.605171 953.293518 97.990982 1526.717529 109.723091 879.540894 121.064682 19083.056641 138.091553 1888.221802 174.156647 892.039001 180.065674 1262.76062 END IONS BEGIN IONS TITLE=CCMSLIB00016338821 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338821 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338821 SCANS=416 51.982437 723.251038 56.965206 13046.825195 58.182079 906.038086 73.161591 843.510071 79.232277 808.703674 82.163734 770.196533 83.287453 747.00592 97.991096 6947.540527 116.001762 4260.007324 116.971954 6102.131348 118.829475 819.504211 121.064674 24964.470703 134.012192 1503.738647 138.091812 1436.999023 139.988007 1080.718506 140.06749 1111.303101 179.063889 1490.152222 180.065857 1661.569702 END IONS BEGIN IONS TITLE=CCMSLIB00016338822 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338822 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338822 SCANS=417 51.196056 742.096252 52.381569 857.611694 55.05492 708.90979 68.375168 889.287231 80.049706 907.522339 94.065277 857.461975 112.911888 928.62793 121.064758 13895.960938 130.59903 868.349304 138.091522 6912.065918 157.475052 1093.08252 179.063782 1908.948975 180.066223 1161.478271 180.102325 1627.353394 181.097733 1338.469116 END IONS BEGIN IONS TITLE=CCMSLIB00016338823 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338823 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338823 SCANS=418 53.182987 748.492981 56.965202 7491.185547 68.08609 816.831787 70.356049 878.895142 84.851456 831.051697 87.481911 817.507202 94.06517 3584.263916 94.971893 916.500061 97.991325 3500.075684 116.001823 1500.296143 116.971817 5558.845215 121.064621 18761.019531 134.012909 1331.777954 135.975189 862.889465 136.275177 863.997437 138.091125 9337.124023 140.068176 1813.171021 166.819046 866.35907 180.066483 1216.582397 END IONS BEGIN IONS TITLE=CCMSLIB00016338824 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338824 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338824 SCANS=419 70.655556 705.807922 75.729645 660.710571 80.050171 894.646484 91.054932 1210.900757 93.070541 1653.630981 95.012062 871.566406 96.080902 1010.899597 103.054504 705.928589 106.065498 891.74176 108.045044 972.440186 110.060616 1357.863647 112.076134 682.58136 112.905815 626.155579 113.034927 1379.578979 116.972305 1043.074097 117.979752 737.927307 120.080994 2930.485596 121.065056 21016.072266 121.074089 1229.156982 124.040047 654.03479 124.075813 1102.505249 129.996155 1222.124023 134.06012 4490.880371 134.096512 6056.836426 138.091553 3100.986084 150.092209 735.757568 152.016891 813.517944 152.070816 2760.652588 152.107254 2917.322021 162.054642 3171.846436 162.091324 5420.399414 163.123154 3009.923096 174.985397 1764.179321 175.028168 891.345337 180.022675 2179.739502 180.065277 6100.59082 180.087631 5735.345703 180.102127 20044.841797 180.136032 3525.473877 181.072006 1655.021851 END IONS BEGIN IONS TITLE=CCMSLIB00016338825 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338825 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338825 SCANS=420 56.965199 6069.299316 57.08556 662.716309 61.949684 751.10907 69.366257 761.351501 70.648987 806.307129 87.797035 901.133423 91.837128 769.914001 99.177742 855.870117 100.679108 1003.145813 115.45034 898.735107 116.971886 1185.782837 121.064766 15750.65918 124.591263 959.306152 134.012146 1033.379761 138.091217 1214.416748 139.988739 865.331848 155.950363 916.891235 179.063065 1177.178101 180.065948 1604.420166 END IONS BEGIN IONS TITLE=CCMSLIB00016338826 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338826 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338826 SCANS=421 53.278442 733.852234 56.965141 4579.127441 61.854168 843.900757 83.528168 785.112854 96.329254 969.398682 97.991295 1319.768677 116.002174 1345.194702 116.971405 1816.49707 121.064636 21346.9375 138.091309 1140.897583 180.065277 1214.665161 180.101746 1005.143799 191.066605 905.029236 END IONS BEGIN IONS TITLE=CCMSLIB00016338827 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338827 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338827 SCANS=422 72.942215 566.895142 75.74176 637.103821 79.054604 1216.684937 81.069862 796.882629 86.06044 1108.98938 91.054398 2687.277344 93.070312 5206.457031 95.049759 1623.761353 99.942657 642.975342 103.054253 2881.843262 106.065239 1155.616089 106.76297 673.784546 108.044418 2646.305664 110.060013 1151.187256 110.07132 1936.835571 112.075897 1712.683472 119.073204 808.193115 120.080978 8176.644043 121.064995 70662.390625 121.0737 2177.158691 121.083092 920.893555 124.039467 887.237305 124.075424 804.577148 134.059952 2654.130127 134.096268 8556.50293 135.080399 1081.10083 136.07547 1364.599609 138.055069 1398.416626 138.091492 6697.999512 150.091095 806.682434 152.070663 3835.615723 152.107285 4318.441406 153.108963 915.026794 160.076004 996.477478 162.054443 1770.244263 162.065689 3381.643066 162.090927 7979.538086 177.240662 760.255859 180.049622 1393.924561 180.064896 6006.776367 180.077545 825.768311 180.085464 1671.471069 180.101288 26687.769531 180.113907 1443.263672 180.136948 1737.199829 181.096176 966.354858 END IONS BEGIN IONS TITLE=CCMSLIB00016338828 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338828 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338828 SCANS=423 51.145538 1281.261597 56.96558 13396.610352 57.252213 1164.827393 60.159031 1094.468018 71.765594 2712.891846 73.028992 17691.683594 93.070244 1399.169556 97.257141 1267.918823 97.991928 6307.100586 113.963806 1591.159912 116.0019 1865.645508 116.971931 10414.142578 121.064941 145152.21875 122.06852 2942.839844 134.05986 1265.178589 135.068161 1764.665649 138.05481 6766.97998 138.064545 1750.654663 138.091461 17537.21875 138.101639 1577.003784 139.018112 2355.946777 139.049683 1637.59729 139.060043 1866.261719 139.085953 1552.543701 139.988144 14687.793945 140.034088 2045.01355 140.069077 1906.68811 149.959213 1176.500977 151.122833 2474.520264 152.070496 8125.754395 153.138321 16385.898438 157.923187 1314.203369 162.091537 1789.476196 167.150238 1190.627441 179.063416 35924.179688 179.117722 34772.394531 179.618607 1181.539307 180.047516 8095.078613 180.065811 13028.511719 180.081329 4126.441895 180.101898 29480.162109 180.121155 5840.699219 181.098282 4166.804199 181.121399 5469.548828 181.134689 23147.863281 END IONS BEGIN IONS TITLE=CCMSLIB00016338829 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338829 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338829 SCANS=424 70.332901 646.095276 71.049698 1215.570801 72.938202 699.250671 73.96212 599.368164 79.054794 1232.140137 80.050102 931.575012 82.065872 718.638489 84.081398 1039.383301 91.054649 2510.455322 93.070412 7395.963379 94.065887 1059.293335 95.049538 1954.450439 95.085594 680.994629 103.05452 3657.268066 105.070572 800.411804 106.065437 1962.734009 108.044952 4255.812988 108.081451 776.065979 109.029076 619.866882 110.06041 1593.016724 112.075935 5973.546387 113.963676 2284.832031 116.002266 1758.54248 116.972099 2454.344482 120.081146 5098.988281 120.899834 667.857239 120.958115 662.922119 121.055534 914.727539 121.06501 98770.90625 121.075287 2761.806396 121.480553 708.63031 128.950745 1468.763184 129.995743 2652.756592 131.974213 1412.866821 132.958878 673.823853 134.060165 2555.06958 134.096375 6232.256348 135.080078 1606.829102 136.075577 856.044067 138.05452 1369.268921 138.091568 8089.413574 139.589981 703.618408 139.987137 785.476318 144.080399 895.205872 146.961349 1926.552002 152.070786 3328.612061 152.106918 4298.07666 155.974548 1727.91748 162.055222 899.318909 162.077469 1385.143921 162.09111 15738.15625 167.337021 665.531006 174.98497 6652.088867 180.010712 995.36261 180.051163 901.881409 180.065308 4123.302246 180.087051 1435.396973 180.101349 20215.804688 180.136841 1530.790771 180.147827 976.229553 180.174942 750.028381 END IONS BEGIN IONS TITLE=CCMSLIB00016338830 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338830 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338830 SCANS=425 50.34383 812.582458 56.036987 678.6203 56.965294 7681.304199 62.598686 791.751648 81.885925 921.883545 95.444069 858.737793 97.991234 3874.447998 102.380409 802.28302 105.54966 1069.657593 116.001884 1632.651001 116.971939 4449.996582 120.004082 817.270142 121.064651 21498.101562 138.091675 1508.830078 146.310211 887.181152 179.064224 1038.009033 180.065353 1254.57605 180.103058 1498.989258 197.964432 855.061768 END IONS BEGIN IONS TITLE=CCMSLIB00016338831 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338831 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338831 SCANS=426 70.915039 937.483459 74.097099 2425.159668 77.038879 7300.914062 79.054733 7903.956543 80.050018 2407.004883 81.034149 2447.364258 81.070511 2192.125 82.065643 2399.919678 84.081482 1575.959351 86.060631 3665.270752 91.054672 92666.070312 92.050285 1685.046631 92.058243 1659.101318 93.070305 214128.25 94.02935 1074.031128 94.065498 1920.623047 95.013283 1252.887939 95.049553 52463.105469 95.085884 1762.655273 96.045082 1859.749512 96.052238 1582.902222 96.081299 2070.488037 96.088402 1586.547852 97.065216 1084.92627 97.991592 1557.156494 102.046638 1177.58252 103.054535 114889.796875 105.045265 8837.8125 105.070457 1634.171631 106.04026 1246.674927 106.065475 7796.414062 106.073608 2973.861816 107.048889 4968.59668 107.085793 2690.931885 108.044662 2748.067139 108.080948 2813.760254 108.088661 1380.017822 109.028595 1577.891235 110.060005 6262.529785 110.09613 1266.776855 111.043938 1475.97644 116.971962 1456.50769 118.065323 1517.206055 119.049011 1115.944824 120.044601 1650.322388 120.080917 34572.175781 120.088799 1738.726562 121.064919 2883395.0 122.060455 1523.452881 122.067764 1498.893188 122.083786 1076.704468 123.067825 9794.144531 124.039429 1990.05896 124.075706 10576.689453 124.083832 1850.438477 127.072411 1945.283081 132.044754 1539.440796 134.011948 1408.018677 134.059875 15259.71875 134.068787 2180.232178 134.095779 6091.614258 134.104843 2355.026611 135.043671 1723.5354 135.064026 1547.577759 135.081375 1411.173828 135.090775 5845.240234 136.075317 7155.543457 137.083893 1495.045654 137.095932 1724.161987 137.107254 1332.34314 138.055008 5196.970215 138.091202 134207.4375 139.039337 1359.001953 139.072601 7015.967285 139.085876 1806.453003 146.817978 1097.535889 151.072571 2707.772705 152.044754 1271.929199 152.070038 15835.456055 152.106689 10851.25 157.017227 2473.962646 162.053604 13405.646484 162.090668 11105.779297 162.110794 2532.661621 163.074432 1585.166626 163.087051 1526.981079 175.027008 5007.963867 180.028687 4176.634766 180.06517 29504.517578 180.080536 59048.699219 180.101456 103575.804688 180.12146 5617.875488 180.137756 106606.203125 180.17366 4725.555664 194.152817 1288.864136 198.020767 3055.754883 END IONS BEGIN IONS TITLE=CCMSLIB00016338832 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338832 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338832 SCANS=427 79.204208 0.0 79.204872 0.0 79.205544 0.0 91.048706 0.0 91.04953 0.0 91.050354 0.0 91.055298 13003.626953 91.059181 0.0 91.060005 0.0 91.060829 0.0 93.064056 0.0 93.064903 0.0 93.065758 0.0 93.070015 8766.542969 93.075111 0.0 93.075966 0.0 93.07682 0.0 95.007492 0.0 95.008369 0.0 95.009247 0.0 95.012764 1979.718872 95.016228 0.0 95.017105 0.0 95.01799 0.0 103.048286 0.0 103.049278 0.0 103.05027 0.0 103.055229 2598.591553 103.059151 0.0 103.060143 0.0 103.061134 0.0 111.97699 0.0 111.978111 0.0 111.979233 0.0 111.985977 7255.073242 111.991524 0.0 111.992653 0.0 111.993774 0.0 121.049019 0.0 121.050278 0.0 121.051544 0.0 121.065437 366070.3125 121.078209 0.0 121.079475 0.0 121.080734 0.0 129.981461 0.0 129.982864 0.0 129.984268 0.0 129.995529 76624.125 130.005188 0.0 130.006592 0.0 130.007996 0.0 138.077652 0.0 138.079193 0.0 138.080734 0.0 138.091507 38031.128906 138.100693 0.0 138.102234 0.0 138.103775 0.0 141.668991 0.0 141.670593 0.0 141.672195 0.0 141.678589 1709.195435 141.685043 0.0 141.68663 0.0 141.688232 0.0 146.061554 0.0 146.063217 0.0 146.064896 0.0 146.071594 2280.809814 146.080048 0.0 146.081726 0.0 146.083405 0.0 159.051514 0.0 159.053406 0.0 159.055313 0.0 159.062927 2580.320312 159.070526 0.0 159.072433 0.0 159.074326 0.0 162.040222 0.0 162.042175 0.0 162.044128 0.0 162.055862 7356.688477 162.065659 0.0 162.067612 0.0 162.069565 0.0 162.122421 0.0 162.124374 0.0 162.126343 0.0 162.136124 3451.475342 162.14592 0.0 162.147873 0.0 162.149826 0.0 163.958847 0.0 163.960846 0.0 163.96283 0.0 163.97081 2077.005615 163.978958 0.0 163.980942 0.0 163.982941 0.0 168.050735 0.0 168.052811 0.0 168.054871 0.0 168.067276 21902.265625 168.079544 0.0 168.081619 0.0 168.083679 0.0 168.553879 0.0 168.555954 0.0 168.558029 0.0 168.568405 11409.558594 168.580933 0.0 168.583008 0.0 168.585083 0.0 174.97113 0.0 174.973328 0.0 174.97551 0.0 174.984299 2439.070557 174.993073 0.0 174.99527 0.0 174.997467 0.0 177.057632 0.0 177.05986 0.0 177.062103 0.0 177.073273 7457.165039 177.083679 0.0 177.085907 0.0 177.08815 0.0 179.993591 0.0 179.995895 0.0 179.998184 0.0 180.009628 27042.050781 180.026443 0.0 180.028732 0.0 180.031021 0.0 180.03331 0.0 180.035599 0.0 180.047058 11166.941406 180.065399 4062.845703 180.079147 2840.500488 180.102127 21629.644531 180.115829 0.0 180.118118 0.0 180.120422 0.0 180.131882 0.0 180.134171 0.0 180.136475 0.0 180.147934 6907.945312 180.157104 0.0 180.159409 0.0 180.161697 0.0 202.015793 0.0 202.018509 0.0 202.02124 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338833 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338833 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338833 SCANS=428 74.582214 626.206726 76.217285 681.581055 79.054794 1647.355469 80.050125 1706.904541 84.081322 2112.220215 91.054794 4143.179199 93.070503 10698.96582 94.06572 2634.867432 95.049644 2792.084961 103.054817 6789.45459 106.06562 3394.081787 106.630852 633.3349 108.044838 10123.71582 109.028847 1354.86377 110.06086 935.743774 112.076141 1130.170898 114.956757 953.06311 116.972054 1647.187988 117.98008 1242.124023 120.08107 39538.59375 121.065079 186451.90625 124.039665 1170.65979 124.076103 1320.010132 128.565704 777.647034 129.790695 737.582214 131.049637 863.357666 134.060043 3662.921387 134.068634 1101.431396 134.096695 3266.371338 138.06337 1758.430176 138.091461 15936.089844 148.046844 764.487854 152.07077 7501.831055 152.107132 2693.586914 153.296646 674.894409 161.970566 1120.740723 162.06398 1416.714722 162.09111 4036.117188 174.98526 1810.478638 180.064224 3890.393555 180.101685 19485.167969 180.137283 1612.468628 193.856308 825.408386 END IONS BEGIN IONS TITLE=CCMSLIB00016338834 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338834 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338834 SCANS=429 54.333923 827.873047 55.137543 754.593323 67.51899 789.638123 106.196106 781.319702 109.302864 790.945312 121.064819 17890.433594 138.090683 1609.373291 143.518341 930.169556 147.688232 959.703369 174.985687 1104.510498 179.063095 1460.721191 180.102203 1182.274902 END IONS BEGIN IONS TITLE=CCMSLIB00016338835 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338835 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338835 SCANS=430 52.480244 697.86853 56.965126 12504.09668 97.991302 4792.266113 105.406837 813.635437 116.001923 1276.376831 116.971794 5832.299805 121.06469 35460.652344 122.068077 1204.80835 134.972244 950.15918 138.091339 1429.010376 142.540314 837.449707 179.063721 1133.28772 180.065445 906.412231 END IONS BEGIN IONS TITLE=CCMSLIB00016338836 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338836 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338836 SCANS=431 52.485168 718.385559 53.621628 720.891113 56.965275 11784.584961 57.297398 770.668884 63.015827 850.920227 67.268555 769.466248 74.319977 795.78241 75.51506 738.828796 86.827759 845.049316 97.991592 5676.517578 107.467735 795.60199 113.406288 761.042114 116.00193 3989.514404 116.972115 3574.594482 121.064819 26374.474609 133.43364 958.97998 133.44841 815.718811 134.012695 1304.185425 138.091614 1221.828979 160.720184 907.18396 171.709106 866.547791 179.063889 1632.474121 180.065125 1047.351074 181.076324 1927.595581 END IONS BEGIN IONS TITLE=CCMSLIB00016338837 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338837 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338837 SCANS=432 56.965294 9968.580078 93.004196 784.710754 97.991318 5167.721191 110.209099 959.439331 116.001816 2017.109253 116.97216 4957.984863 119.55703 1076.823975 121.064735 37882.792969 122.068512 1210.303223 125.704239 1152.564087 138.091232 1436.958862 140.068588 1125.121948 153.295609 873.652283 155.974792 1532.759155 179.06369 1077.926758 180.102234 1698.553589 END IONS BEGIN IONS TITLE=CCMSLIB00016338838 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338838 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338838 SCANS=433 55.335182 770.764038 60.845989 909.048889 63.25135 717.214966 68.177177 839.229065 78.227852 863.145752 81.05658 995.181641 89.010864 894.143616 101.816437 840.935852 121.064743 28546.931641 138.090805 1586.424683 155.95787 922.732178 174.984894 3532.480713 180.066345 1355.353027 END IONS BEGIN IONS TITLE=CCMSLIB00016338839 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338839 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338839 SCANS=434 50.059105 684.981995 55.242634 672.180542 56.965263 6306.178223 57.585075 885.810852 86.103966 808.741821 86.550339 791.363281 97.991325 1642.576416 98.607727 1007.251343 116.972054 1528.964233 121.064827 25851.931641 123.603912 972.44635 134.013168 926.388794 138.091187 1130.244751 139.982834 1067.82959 165.923676 799.895142 180.066589 1731.360596 END IONS BEGIN IONS TITLE=CCMSLIB00016338840 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338840 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338840 SCANS=435 51.977127 657.870667 56.965324 1483.998291 79.083687 878.411499 82.361099 751.344604 84.657471 781.703796 85.127449 939.193481 89.820679 751.460327 101.060921 877.583313 107.343163 779.888123 116.972244 1305.93042 121.064758 24612.515625 132.110672 913.688354 138.09111 2168.843262 139.982529 1002.063538 179.063065 1011.65448 180.065552 1267.092163 190.20639 996.383728 END IONS BEGIN IONS TITLE=CCMSLIB00016338841 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338841 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338841 SCANS=436 56.960907 869.637207 56.965252 7269.261719 58.095467 770.941772 80.580345 779.361023 82.224968 789.506958 84.95974 787.929871 93.309334 887.35321 97.991356 4120.667969 116.00235 1409.42041 116.971832 4562.165527 121.064812 30254.685547 138.0905 1166.408081 165.810471 909.918335 179.064041 1194.169556 END IONS BEGIN IONS TITLE=CCMSLIB00016338842 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338842 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338842 SCANS=437 54.893414 737.31781 56.965485 2010.014038 58.767841 689.967285 64.716187 766.008911 67.615234 734.416565 70.807327 1075.653076 83.282509 752.03241 83.503456 862.98645 86.458908 920.30072 107.029785 833.794922 116.972801 1035.705688 121.064743 25244.560547 138.091446 1073.825684 155.974991 1211.730225 179.064743 1596.471191 180.102875 1191.7052 END IONS BEGIN IONS TITLE=CCMSLIB00016338843 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338843 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338843 SCANS=438 56.965359 6955.853027 66.229126 780.160156 74.436287 867.628967 78.588142 813.270142 90.099365 859.146606 93.07003 891.692322 97.99157 1651.610107 111.030479 971.96521 116.001953 1444.083008 116.971741 1687.893555 121.064774 29214.333984 122.068138 1071.321533 138.091537 1265.080078 140.067932 971.361389 179.063583 1523.716187 180.065323 1679.744873 180.101624 1349.275391 END IONS BEGIN IONS TITLE=CCMSLIB00016338844 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338844 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338844 SCANS=439 79.408073 1409.988281 89.059784 1995.875977 91.054298 7802.526855 91.469803 1104.858154 93.069984 16598.859375 103.054352 6874.913086 105.25457 1104.050415 107.070045 1563.08313 116.104134 1210.463867 117.525192 1232.980469 121.064804 567928.9375 135.066818 4587.09668 138.091309 41434.90625 163.13324 1304.284912 180.077545 2373.786133 180.101578 23453.091797 180.114624 1709.0271 END IONS BEGIN IONS TITLE=CCMSLIB00016338845 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338845 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338845 SCANS=440 54.467899 717.810181 56.965256 4346.675781 59.716797 742.238281 78.835762 741.07135 80.57312 864.217407 81.88961 769.469971 84.462212 787.52356 91.05468 871.26123 97.991295 1336.521484 116.971947 1632.379272 121.064682 20416.154297 138.091858 1158.077515 155.974396 1114.961548 179.063507 3275.00293 180.065933 2240.995117 184.444504 1007.889099 185.189117 944.580566 END IONS BEGIN IONS TITLE=CCMSLIB00016338846 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338846 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338846 SCANS=441 51.333889 711.1651 56.965221 3959.174072 71.412834 735.014099 80.798645 1050.195557 92.1576 837.115051 97.991356 1017.374268 116.972038 1607.97876 121.064827 32087.875 135.946182 958.601929 138.091751 1307.055542 140.068558 1161.231567 148.976685 864.491821 161.582001 882.782104 180.068161 1097.873047 181.406128 946.309448 END IONS BEGIN IONS TITLE=CCMSLIB00016338847 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338847 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338847 SCANS=442 56.965286 3728.120361 65.12484 773.719482 66.294487 830.250671 74.709183 787.8396 97.991386 1178.384033 116.001686 1303.262939 118.361443 864.330994 120.833565 1095.532104 121.06488 19733.335938 125.773209 923.876587 138.090866 848.092102 140.068253 1403.839966 179.064301 1738.023438 180.101395 1064.165894 END IONS BEGIN IONS TITLE=CCMSLIB00016338848 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338848 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338848 SCANS=443 56.135494 702.804077 56.965202 7621.022949 71.644699 789.735596 78.018105 821.449524 80.228233 752.526978 86.553574 761.901855 87.88485 883.656982 97.99144 2115.861816 116.002014 3523.947754 116.972412 1799.978394 121.064812 25977.275391 122.068024 1376.053223 131.359222 896.927307 138.091476 1435.997925 147.979767 958.049805 179.064362 1322.244995 180.065842 1542.579224 180.101334 1410.958252 197.184906 952.668152 198.491455 869.21228 END IONS BEGIN IONS TITLE=CCMSLIB00016338849 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338849 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338849 SCANS=444 50.706772 697.883484 56.90696 754.565125 56.965298 4500.109863 68.857506 818.397644 85.766838 871.452332 97.991066 1065.351318 116.001297 978.545715 116.972046 1955.692749 120.159088 783.612976 121.064651 28081.582031 138.092102 1397.65918 153.481613 998.048035 179.066254 932.193237 END IONS BEGIN IONS TITLE=CCMSLIB00016338850 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338850 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338850 SCANS=445 56.965263 6023.479004 60.423023 825.559082 69.369385 920.038696 71.219994 822.427673 87.84568 928.957458 103.29837 874.456543 105.448563 946.837402 116.002121 1208.179443 121.064804 21718.388672 136.117371 905.884338 138.091354 1551.666504 155.974197 1350.687622 180.065887 2213.966553 180.102417 1186.252441 END IONS BEGIN IONS TITLE=CCMSLIB00016338851 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338851 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338851 SCANS=446 50.04348 742.196716 56.965252 3374.537109 57.809471 705.495239 61.985382 745.302429 69.257721 766.872681 81.929314 753.171936 108.834091 808.968445 116.002045 1278.715942 116.972145 1748.015991 121.064789 18915.132812 126.167747 1062.446899 129.7789 938.873413 136.325943 874.155396 138.091095 1065.585205 150.648178 931.71344 180.101761 1090.639771 END IONS BEGIN IONS TITLE=CCMSLIB00016338852 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338852 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338852 SCANS=447 51.767586 658.945068 51.978088 640.473206 55.873898 792.041199 56.965302 4190.770996 69.896759 787.038574 96.793198 954.284485 116.002182 1475.796265 116.97168 917.190308 119.993271 930.480347 121.064766 32228.253906 122.068787 1120.980347 135.356155 1135.318115 138.092056 1720.036255 140.06778 828.784363 157.307693 848.995789 179.063995 1308.548828 180.066025 1906.995117 END IONS BEGIN IONS TITLE=CCMSLIB00016338853 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338853 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338853 SCANS=448 51.698853 693.633545 56.965332 6113.188965 62.244698 837.138245 93.069946 1414.830688 97.991112 3493.9646 116.002106 1450.081787 116.971825 3321.44873 121.064827 43225.078125 122.067795 1585.180054 138.09079 1406.744019 140.067535 975.135193 155.974503 1431.358154 179.063309 1460.79834 END IONS BEGIN IONS TITLE=CCMSLIB00016338854 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338854 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338854 SCANS=449 60.045322 17512.273438 61.011642 18254.515625 65.601433 15941.827148 77.039062 22284.634766 77.529358 23227.876953 77.533295 30351.958984 77.540123 16363.335938 80.438179 18818.439453 91.054901 164175.390625 93.070435 538112.6875 95.049553 41883.050781 102.09227 16946.251953 103.054596 212461.203125 105.045319 19723.074219 116.005661 105690.851562 121.065033 14389478.0 138.09137 1143351.625 157.010941 76830.78125 174.575333 19499.326172 180.101929 624968.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016338855 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338855 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338855 SCANS=450 56.96524 6399.127441 78.327469 722.124084 89.021584 981.045532 92.056122 881.219788 97.991295 2018.648804 100.137306 847.96283 116.002747 945.036804 116.971962 2128.746338 121.064926 20852.574219 138.091003 1429.688354 155.973434 1064.457764 164.981064 861.661743 179.063004 3007.888428 188.386581 917.436096 END IONS BEGIN IONS TITLE=CCMSLIB00016338856 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338856 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338856 SCANS=451 54.616749 668.709473 56.965347 3906.425293 59.806942 661.739746 60.351223 785.972229 63.075371 678.660278 80.735161 814.490173 87.027748 809.540283 97.991219 1549.397949 115.457947 754.19989 116.002106 824.714417 116.971825 1428.951416 117.674339 772.039124 120.081383 1316.208862 121.064735 38601.832031 122.067513 968.905762 138.091553 3621.016846 180.102234 1586.775391 181.07663 1126.133301 END IONS BEGIN IONS TITLE=CCMSLIB00016338857 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338857 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338857 SCANS=452 51.619667 761.10022 52.608009 769.437256 53.850807 826.785095 55.472 722.205078 56.965282 13153.150391 57.86787 812.043335 68.564995 760.322632 76.919182 804.982117 78.725052 874.033569 80.988777 769.799561 93.069809 1630.944946 97.991508 5005.146973 116.001762 3492.558838 116.696167 1026.484497 116.972 3821.277588 118.883675 864.304932 121.064827 65543.195312 122.068085 2035.022949 138.091476 4086.480469 140.0681 1106.659424 179.064209 1835.941406 END IONS BEGIN IONS TITLE=CCMSLIB00016338858 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338858 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338858 SCANS=453 54.712177 763.799683 56.965263 2079.641357 81.907349 956.964905 97.991447 1338.421387 110.961754 834.176941 116.001396 2847.374023 116.971817 1903.232422 121.064697 35748.566406 122.067551 1056.528564 123.081284 951.271301 134.012817 977.687317 138.091507 1967.127808 152.071381 880.575378 174.823669 881.271118 179.065613 1063.428833 180.065186 1501.857544 180.101059 1429.352295 END IONS BEGIN IONS TITLE=CCMSLIB00016338859 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338859 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338859 SCANS=454 54.947014 2850.978516 55.054451 2433.818359 56.965042 7404.288574 57.070217 3880.417969 59.04916 8957.021484 70.941765 8067.938965 73.028412 3483.262451 77.038704 1992.80542 78.746178 1750.238403 79.054001 3374.394287 81.033432 1847.422729 83.671875 1740.671753 84.959366 10794.386719 89.059631 15736.745117 91.05397 4631.819824 93.069748 3399.936035 94.5149 1892.918213 95.048859 4090.242676 95.973183 24997.576172 97.990959 2191.264648 98.961098 11747.238281 99.969116 4709.293945 105.033386 22944.78125 107.069931 4111.63916 111.043877 9868.630859 111.968094 73815.476562 113.963356 3018.021484 116.963058 2753.570312 116.971329 2372.34375 117.979362 3686.174072 118.978836 2542.987305 119.048851 4781.410645 119.085358 4028.654053 120.088478 2442.740479 121.064568 123689.28125 121.101021 5049.331543 122.067932 9761.415039 123.043831 4864.851074 125.984146 3505.246338 135.11676 2307.400391 137.059586 4107.45166 137.963867 3155.024902 138.0914 4399.710938 139.038757 20764.306641 139.962891 26507.943359 139.987717 2587.795166 140.452438 2031.303467 143.958755 3523.105713 147.043777 10110.795898 148.029465 2248.250977 149.023468 8672.499023 161.059708 3545.94458 161.096497 2601.800781 162.182617 2243.706299 163.038757 2281.193115 163.111847 2707.704102 179.034531 2333.431885 179.063354 8014.621582 179.106369 3445.722168 179.142914 3405.785156 180.077896 8653.737305 180.101959 9104.993164 181.048813 4124.41748 181.064621 4479.035645 181.085815 2424.242188 181.122543 7875.625977 END IONS BEGIN IONS TITLE=CCMSLIB00016338860 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338860 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338860 SCANS=455 50.153202 746.053589 56.965237 5277.965332 59.996689 714.262085 89.317955 870.414856 95.085815 1022.755554 97.991074 1462.348633 116.971893 1717.807617 121.064713 20498.744141 138.090698 1701.69519 166.053406 1162.6073 179.063675 897.206055 180.065582 3524.214844 END IONS BEGIN IONS TITLE=CCMSLIB00016338861 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338861 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338861 SCANS=456 56.386734 844.92334 62.060352 830.226257 70.421082 719.183105 93.070045 2182.150879 96.667542 840.424622 121.064796 72345.25 122.068192 4496.32373 138.091522 4964.758789 140.048248 849.722046 156.970032 1246.957642 174.984512 2078.571045 180.10141 1578.21228 END IONS BEGIN IONS TITLE=CCMSLIB00016338862 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338862 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338862 SCANS=457 55.361946 669.950745 56.965256 13299.208984 65.583931 812.127747 79.482155 917.626526 84.533607 961.501953 93.070007 1135.067749 97.991348 5036.860352 112.403366 925.64502 116.002052 5967.347656 116.972084 5323.528809 121.064789 63337.46875 122.06794 2008.245239 127.853561 889.46405 138.091385 2159.010498 140.068436 1659.112793 179.0634 1562.234985 180.102051 2099.828613 181.07399 1042.205444 END IONS BEGIN IONS TITLE=CCMSLIB00016338863 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338863 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338863 SCANS=458 66.637627 749.569397 72.861702 942.01178 82.79937 824.995667 83.763985 872.853943 96.476891 816.760742 102.529793 907.936279 112.079796 774.913818 121.064713 13817.800781 131.999252 840.314087 138.091568 1123.207275 138.124161 966.206116 179.064346 1715.28186 END IONS BEGIN IONS TITLE=CCMSLIB00016338864 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338864 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338864 SCANS=459 70.065804 1035.268311 73.260719 642.78125 79.054893 1219.028442 80.049988 1742.030273 84.081543 954.224365 85.127922 679.873291 86.060219 692.778625 91.054802 2738.140625 93.070343 6992.21875 94.065849 739.682373 95.049652 2923.44043 103.054718 2045.836914 106.065384 1702.811768 107.08593 1194.682983 108.044746 5217.61084 108.081215 983.922974 109.028877 720.873474 110.060387 1254.400879 112.075974 2030.088013 114.956108 936.503418 115.963913 767.789246 116.971878 880.822754 119.073296 785.827759 120.0811 3597.305908 121.065041 83298.3125 121.075058 1849.606445 121.077408 1445.237549 124.039803 1615.01416 124.07589 800.627197 134.060303 2749.133301 134.096466 5694.111816 135.080399 1609.102905 138.055145 1113.814575 138.091339 7620.762207 148.325089 772.918701 152.070404 5570.57959 152.106949 5381.352539 156.975159 826.03595 162.054565 1330.106567 162.091171 7974.815918 174.985123 2831.419678 180.06424 5109.848145 180.088074 2222.904297 180.101288 16989.501953 180.137543 1795.280273 END IONS BEGIN IONS TITLE=CCMSLIB00016338865 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338865 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338865 SCANS=460 56.965443 4677.861328 79.4179 783.320251 86.000214 842.30719 87.132637 927.246216 97.991463 1638.935303 116.002335 1642.040649 116.972435 1617.879883 121.064674 34284.160156 137.150299 951.866699 138.091248 1397.790894 153.340302 972.260193 167.731079 858.914978 180.067123 1244.80896 180.102585 1114.120239 190.843552 926.22699 END IONS BEGIN IONS TITLE=CCMSLIB00016338866 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338866 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338866 SCANS=461 53.932278 814.776672 54.482891 689.112061 56.504162 685.886475 56.965286 9833.269531 61.948746 724.796814 82.106651 870.782471 82.767212 901.583191 87.969246 845.938843 93.069649 1190.681763 95.436401 860.085449 97.991447 3562.85376 111.04364 825.215149 116.001907 1362.287354 116.97229 7195.716309 119.036011 873.58667 121.064796 34525.703125 122.068054 1605.04187 138.091812 1363.028687 155.97493 1183.389893 172.295547 907.357056 180.101761 909.685608 END IONS BEGIN IONS TITLE=CCMSLIB00016338867 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338867 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338867 SCANS=462 57.487659 709.916077 58.556339 745.510315 64.487724 759.086792 69.394119 900.117737 73.136223 923.13739 79.65654 815.409668 84.156296 908.439514 116.972298 1811.654053 121.064758 28311.886719 122.068268 1188.817017 135.619705 1039.830566 138.091965 1571.395874 155.97403 1191.500122 160.878189 935.436157 174.984848 1113.686157 179.063675 1544.340698 180.101562 2014.481323 END IONS BEGIN IONS TITLE=CCMSLIB00016338868 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338868 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338868 SCANS=463 56.965313 3660.309326 57.313072 730.144714 60.616623 748.915405 81.248711 737.856995 87.411636 871.399475 93.069664 1021.461914 97.991379 2063.175049 116.971306 1262.464355 121.06472 23781.501953 134.012177 1001.794006 138.091125 1508.946533 140.068375 1135.641602 158.010529 839.781372 179.063629 1333.880615 180.065582 1318.606445 END IONS BEGIN IONS TITLE=CCMSLIB00016338869 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338869 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338869 SCANS=464 51.802654 633.998901 56.666988 750.749451 56.965363 1335.582397 61.507751 769.790222 63.548325 912.124695 65.913193 800.45697 79.531944 933.04303 81.175896 794.243774 88.179573 825.276917 101.984802 830.433228 111.529724 838.633118 112.465485 837.973877 113.936096 767.91394 121.064697 14828.546875 138.091736 1008.291382 163.797928 894.106689 179.065125 1216.457764 180.066711 995.297546 END IONS BEGIN IONS TITLE=CCMSLIB00016338870 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338870 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338870 SCANS=465 54.52533 733.141602 56.965332 1779.342651 61.969311 723.282898 62.017414 747.794189 63.498032 713.642944 70.628723 840.528564 74.120193 848.529602 93.069603 1062.65271 97.991501 1677.402222 116.972069 2190.026367 121.064812 22495.173828 138.090439 967.73938 165.24617 977.448242 179.063141 801.2677 180.066071 1709.206787 180.101364 1397.162231 198.619034 1089.45752 END IONS BEGIN IONS TITLE=CCMSLIB00016338871 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338871 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338871 SCANS=466 56.965221 5702.482422 94.065018 4680.456055 97.991081 1961.289185 116.001778 2087.533447 116.972351 1359.170044 116.986076 919.307617 121.064659 13535.318359 133.404968 1046.554565 138.091156 6799.466309 156.96965 1265.292236 171.016068 977.159363 179.063232 1138.89624 180.065445 1920.654541 181.097778 969.306458 END IONS BEGIN IONS TITLE=CCMSLIB00016338872 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338872 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338872 SCANS=467 75.530533 982.913635 77.039154 4761.762695 77.126762 986.752014 79.054832 4463.95459 81.03373 1584.497803 81.07045 10012.023438 82.0737 1377.273438 83.049637 2167.083008 84.045105 1690.285767 84.081367 17942.884766 84.960205 1988.505737 86.060555 6587.65332 86.096909 23004.089844 88.567749 1101.203125 91.023155 1619.897339 91.054672 30940.666016 92.058067 1936.611694 93.070343 66680.375 94.073776 5860.943848 94.308617 3588.154053 95.049545 19382.087891 95.060623 6372.246094 95.086205 4602.466309 97.065376 2794.754395 98.097496 1285.024902 103.054535 34687.152344 104.031151 2618.431152 104.057823 2346.720947 105.033783 174716.890625 105.070267 24168.570312 106.037025 14789.492188 106.073891 2084.628418 107.049568 7271.383789 107.060608 2570.105469 107.085609 1986.562622 109.064934 23903.175781 109.076408 1629.674561 109.102135 1117.995361 110.068062 8585.318359 111.08046 1099.427612 111.968536 14779.883789 113.036324 7500.170898 113.964424 1319.458984 114.0923 1791.880737 116.966217 2813.878906 116.986038 1268.384766 117.03862 7641.416504 119.001656 2476.168701 119.049385 2360.57666 120.081062 58685.039062 121.064919 2231627.75 122.068184 240650.375 122.096687 13136.677734 123.043457 1716.341187 123.07135 6703.90332 123.080666 13885.829102 123.09182 1657.009888 123.10022 1773.438965 126.043823 38823.746094 126.545883 1800.889648 128.468979 1151.257812 129.10231 9267.669922 129.979095 5869.066406 130.086349 13489.808594 130.981537 1508.421021 133.065048 5757.572754 135.080338 2845.105469 135.116135 1584.138794 136.075546 9969.175781 137.059845 4917.026855 137.096008 1089.153931 138.04422 1670.42627 138.091263 189492.828125 138.732056 1188.433472 139.051437 135533.640625 139.094681 18037.570312 139.55336 10979.580078 139.981888 17657.666016 140.067902 1588.753052 143.954559 1198.903931 147.043457 1185.440674 147.112213 10797.871094 148.05661 17797.056641 149.012146 4004.701904 149.023529 1897.272827 151.075455 10312.022461 151.12294 2323.229492 153.004807 1977.288086 156.974503 4891.661133 157.94783 1297.735718 157.974167 2573.516113 160.055801 2148.248047 161.064575 664999.8125 161.566269 61576.957031 163.027786 8790.947266 163.075272 4906.631348 163.12294 6937.616211 164.107025 6258.843262 165.054504 2423.132324 174.984741 37894.753906 176.980438 29724.457031 177.740326 1128.675537 179.070648 18326.363281 179.11647 1672.308716 179.12709 1685.216553 179.153824 10191.279297 180.073669 9531.240234 180.101562 100847.429688 180.149078 24075.314453 181.037003 1640.783813 181.050262 2155.644287 181.071899 1950.941406 181.08519 5332.862793 181.104996 11970.213867 181.119568 2306.794678 181.133347 5275.714355 181.153748 2304.645508 182.080322 5348.805664 182.129028 1627.955322 182.190186 5008.14502 189.043442 4046.27832 194.991058 6272.686523 199.996445 2350.530518 END IONS BEGIN IONS TITLE=CCMSLIB00016338873 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338873 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338873 SCANS=468 84.044624 4907.597656 84.080978 19328.1875 84.95993 2973.29541 85.084763 2950.705322 86.096634 20110.527344 87.099991 2762.119873 88.894806 1658.660767 91.05439 8074.517578 93.07016 17355.216797 95.049217 3911.373047 95.060493 2444.237793 97.991463 32133.548828 103.054283 15646.745117 110.070938 1838.589722 116.002037 22895.289062 120.080925 374343.5 121.064888 394346.875 129.102371 11373.210938 130.08638 3659.614258 131.049332 5529.706055 133.824875 2075.604492 134.012192 4947.652832 138.091492 31556.755859 143.471924 2007.529297 144.065826 4537.895508 147.112732 6464.948242 162.006973 2357.547119 162.076309 5871.430664 163.075714 7022.380859 163.12352 2560.5625 180.087158 2213.032959 180.101913 29398.597656 191.801727 1811.903687 END IONS BEGIN IONS TITLE=CCMSLIB00016338874 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338874 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338874 SCANS=469 74.25396 0.0 74.25457 0.0 74.255173 0.0 77.035431 0.0 77.036072 0.0 77.036713 0.0 77.039284 2065.350342 77.041832 0.0 77.042473 0.0 77.043121 0.0 79.051422 0.0 79.052094 0.0 79.052757 0.0 79.055428 2272.488281 79.05806 0.0 79.058731 0.0 79.059395 0.0 84.077164 0.0 84.077896 0.0 84.078621 0.0 84.081551 2059.148682 84.084473 0.0 84.085197 0.0 84.08593 0.0 85.024025 0.0 85.024773 0.0 85.025513 0.0 85.028488 2471.573486 85.031456 0.0 85.032204 0.0 85.032944 0.0 86.05584 0.0 86.056595 0.0 86.057358 0.0 86.061142 2899.026855 86.064171 0.0 86.064926 0.0 86.065689 0.0 86.092957 0.0 86.093712 0.0 86.094475 0.0 86.097504 2367.190186 86.100471 0.0 86.101234 0.0 86.10199 0.0 91.047935 0.0 91.048759 0.0 91.049583 0.0 91.054527 21939.251953 91.059425 0.0 91.060249 0.0 91.061073 0.0 93.063454 0.0 93.064308 0.0 93.065155 0.0 93.070267 41071.761719 93.076118 0.0 93.076965 0.0 93.07782 0.0 95.042793 0.0 95.043671 0.0 95.044548 0.0 95.048943 19638.464844 95.055222 0.0 95.056099 0.0 95.056976 0.0 103.046654 0.0 103.047646 0.0 103.048637 0.0 103.054588 25539.015625 103.060539 0.0 103.061531 0.0 103.062523 0.0 105.028465 0.0 105.029488 0.0 105.03051 0.0 105.034592 2380.121094 105.038864 0.0 105.039886 0.0 105.040909 0.0 106.058167 0.0 106.059204 0.0 106.060234 0.0 106.065422 14958.751953 106.071571 0.0 106.072609 0.0 106.073647 0.0 108.036201 0.0 108.037262 0.0 108.03833 0.0 108.044724 25834.085938 108.050896 0.0 108.051964 0.0 108.053024 0.0 121.020409 0.0 121.021667 0.0 121.022934 0.0 121.024193 0.0 121.025459 0.0 121.026718 0.0 121.027985 0.0 121.029243 0.0 121.03051 0.0 121.031769 0.0 121.033035 0.0 121.034302 0.0 121.035561 0.0 121.036827 0.0 121.039352 0.0 121.040611 0.0 121.041878 0.0 121.043137 0.0 121.044403 0.0 121.04567 0.0 121.046928 0.0 121.048195 0.0 121.049454 0.0 121.050781 0.0 121.05204 0.0 121.064674 2330072.25 121.077255 0.0 121.078514 0.0 121.079781 0.0 121.081047 0.0 121.082306 0.0 121.083572 0.0 121.084839 0.0 121.086082 0.0 121.087349 0.0 121.088608 0.0 121.089874 0.0 124.068436 0.0 124.069748 0.0 124.07106 0.0 124.076302 2200.341064 124.081543 0.0 124.082855 0.0 124.084167 0.0 134.048615 0.0 134.050079 0.0 134.051559 0.0 134.060394 25511.417969 134.069138 0.0 134.070618 0.0 134.072083 0.0 138.045792 0.0 138.047333 0.0 138.048874 0.0 138.055023 3342.229004 138.062866 0.0 138.064407 0.0 138.065948 0.0 138.072098 0.0 138.073639 0.0 138.07518 0.0 138.090576 246069.125 138.099655 5093.386719 138.10585 0.0 138.107391 0.0 138.108917 0.0 138.110458 0.0 152.055695 0.0 152.057465 0.0 152.05925 0.0 152.069916 33275.792969 152.080658 0.0 152.082428 0.0 152.084213 0.0 162.040771 0.0 162.042725 0.0 162.044693 0.0 162.054474 4107.25 162.064346 0.0 162.066299 0.0 162.068253 0.0 180.038513 0.0 180.040802 0.0 180.043091 0.0 180.045395 0.0 180.049973 4146.40918 180.066193 90919.265625 180.079895 0.0 180.082199 0.0 180.100525 135808.8125 180.121033 0.0 180.123322 0.0 180.125626 0.0 180.127914 0.0 180.137085 2863.790527 180.146255 0.0 180.14856 0.0 180.150848 0.0 202.016479 0.0 202.019211 0.0 202.021927 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338875 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338875 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338875 SCANS=470 70.027245 846.482056 76.021843 2351.288818 77.038658 1149.40979 79.054497 4555.936035 80.049706 2086.434814 82.069527 929.833801 85.028702 1841.304321 91.054306 30859.587891 92.057426 1345.210449 93.069946 73676.320312 95.049118 26231.310547 96.043953 1071.507568 96.080673 888.71344 96.089111 1368.816406 103.054253 49851.691406 105.044922 3791.987549 106.065338 9627.008789 106.072243 1183.014648 108.044464 16295.915039 110.060127 1108.291992 110.151443 978.070496 112.039497 1284.561401 116.971703 1462.118408 118.065063 1548.074707 120.080879 381304.1875 121.06485 1108770.5 122.068184 1699.967041 123.071404 1313.769165 124.039673 5136.504395 124.076118 1938.477173 131.049118 5402.839355 134.060059 11136.576172 134.096725 4656.50293 134.996628 1590.927368 135.044113 1824.303345 135.080215 1642.612183 137.059952 2185.101074 138.064499 1128.658203 138.091324 49802.554688 148.047699 2214.160645 152.070847 16818.761719 157.017319 1099.537476 160.424545 1075.351807 162.054504 8291.356445 162.091202 3861.400635 162.12796 1473.549561 163.039322 3731.584717 163.075958 2151.174072 175.027771 1161.672607 180.065689 34395.871094 180.081161 9315.363281 180.101303 43008.957031 180.138123 1839.116943 END IONS BEGIN IONS TITLE=CCMSLIB00016338876 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338876 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338876 SCANS=471 51.023689 2164.983398 53.564934 1586.323486 54.829948 1427.757568 56.96524 16426.140625 58.065582 13021.086914 60.045044 5444.189453 60.431477 1657.792969 60.449841 1602.802612 70.344131 2064.958984 77.038879 4579.040039 79.757851 7091.346191 91.054306 18225.158203 93.069969 61012.261719 95.049324 9293.326172 97.991455 8492.463867 103.054268 22152.699219 107.146187 1730.991821 116.001656 3107.620117 116.823738 2008.164307 120.080917 3029.591064 121.041382 4910.54248 121.04686 14957.118164 121.050529 11950.854492 121.06488 2100790.25 121.079521 10790.249023 121.083084 15697.634766 121.098785 3488.299561 134.096207 3882.381592 138.080414 4865.613281 138.091446 170153.40625 138.102295 5447.146973 162.091339 9122.728516 180.066055 6274.903809 180.088959 3356.115967 180.101974 102180.601562 180.137253 11289.207031 196.349274 1923.67627 END IONS BEGIN IONS TITLE=CCMSLIB00016338877 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338877 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338877 SCANS=472 53.394272 744.921265 56.965332 6059.012695 63.28616 818.150024 69.434593 870.734192 71.159973 731.462524 73.370834 847.374939 76.553329 829.149963 97.991402 1720.052002 116.00219 891.625061 116.972115 4426.064453 119.506226 854.520386 121.064819 18756.787109 123.080116 1013.93457 128.142242 816.761292 138.090866 1273.560791 140.069351 1413.133911 179.064072 1841.655029 180.065781 1158.664917 180.102631 1011.762085 183.152725 990.720093 END IONS BEGIN IONS TITLE=CCMSLIB00016338878 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338878 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338878 SCANS=473 72.937851 1304.228149 79.054848 3354.859863 80.050072 4356.793945 82.073479 862.420105 91.054527 5526.45459 93.070374 12359.338867 94.065666 10927.237305 95.049561 4931.87793 95.085632 1050.082886 96.044998 974.662781 101.05999 2711.2229 103.054642 6624.90918 106.065605 4913.94043 106.071785 973.373962 108.044708 11829.658203 108.051727 1301.389893 110.060486 1312.186401 110.06842 712.092224 111.044907 1128.458374 113.96418 2867.231934 115.265053 663.185486 118.0653 1066.018066 120.04454 887.191895 120.081017 63397.121094 121.064987 115223.75 121.255089 690.618713 123.081238 743.140442 124.039558 1771.760742 124.075859 1729.356934 134.036697 800.121094 134.060196 7214.241699 134.068893 1098.591919 134.096283 6143.280273 134.104904 974.187622 136.075638 3305.516846 138.054916 1769.357544 138.09137 7551.922852 138.100952 1163.29126 139.039383 1646.104248 148.07576 1601.230713 149.08374 1452.593994 150.091873 916.015137 152.070602 8543.754883 152.081467 1139.935425 152.106812 2547.26001 157.9133 752.919006 162.053848 1662.877075 162.065933 980.049072 162.091248 3030.984863 180.010864 1412.761353 180.065552 7061.572754 180.080841 12459.708008 180.101974 19739.916016 180.115799 1235.169067 180.138382 2179.249023 180.173721 1251.895996 198.040466 935.725952 END IONS BEGIN IONS TITLE=CCMSLIB00016338879 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338879 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338879 SCANS=474 52.646751 646.225769 56.965267 5555.29248 61.916084 737.499878 97.991394 1476.423096 116.002449 1298.851685 116.972008 1517.736816 121.06485 29050.867188 123.367622 844.418823 138.092468 1000.434082 179.063324 985.539185 180.101379 1093.591309 END IONS BEGIN IONS TITLE=CCMSLIB00016338880 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338880 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338880 SCANS=475 54.782745 744.271179 56.965317 5409.34082 67.567604 909.099915 70.14856 757.946289 74.669456 770.701538 85.627632 801.598022 94.664536 874.058655 97.991051 3359.358887 110.582443 833.523865 116.001823 3347.575928 116.972328 1161.712402 121.064804 33969.433594 122.068062 1361.02832 138.091309 1957.489624 139.988007 1211.013794 140.08136 989.210083 180.066391 1122.82605 END IONS BEGIN IONS TITLE=CCMSLIB00016338881 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338881 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338881 SCANS=476 84.959839 2399.474854 86.060471 1551.683228 86.787529 1148.604126 91.054413 13025.163086 93.069954 22353.935547 95.049095 1917.779541 96.296822 1082.420654 97.322548 1210.834717 97.991364 6999.575195 103.054237 10234.366211 116.001839 5483.787109 120.080803 25745.363281 121.064819 794834.1875 134.012619 2758.374268 137.986374 1776.554688 138.054169 1170.134888 138.091354 67059.1875 143.996979 1207.104736 157.018295 1393.019409 162.007172 2485.978516 162.054855 1672.375977 180.065659 8219.625977 180.10199 37998.433594 184.931015 1349.970337 END IONS BEGIN IONS TITLE=CCMSLIB00016338882 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338882 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338882 SCANS=477 53.039062 967.417053 55.018299 4080.614502 55.054737 9480.291992 55.835056 903.830872 57.034077 856.964294 57.070301 1022.646484 59.049698 2094.79541 60.044857 7884.692871 60.110203 965.722839 64.183838 872.201721 65.037201 1367.875488 65.695885 973.316162 66.515808 1131.267578 67.054596 2621.097656 67.372177 920.645996 69.033829 5467.608398 70.942131 2964.462891 71.049316 2495.18335 71.0858 1170.040527 71.647171 835.424194 72.044563 1071.92395 73.028625 4016.198242 74.108566 943.569458 77.038582 2322.076172 79.054344 6468.566895 80.049629 20858.037109 81.033546 2455.514893 81.069939 4731.971191 82.028915 2390.852783 82.065231 1420.286621 83.049217 7098.19043 84.358528 939.654358 84.98069 1196.7052 85.028519 14680.231445 85.064804 1310.435547 87.044189 1146.719727 88.334175 1033.533325 88.952354 1145.898926 91.054169 11331.738281 93.069916 36194.601562 94.065094 2821.75293 95.049141 16836.052734 95.060448 1302.116455 95.085449 5363.752441 95.97348 2030.328369 96.044449 2687.768311 97.028488 5783.669922 97.064781 3270.594727 98.060112 2304.671631 99.044106 10300.082031 99.080376 1421.174438 100.075813 1162.256592 101.059784 14247.455078 101.583176 1130.354858 103.054237 6474.090332 105.069962 4591.827148 105.998718 1086.995117 107.002693 2357.42627 107.005936 1129.168579 107.049179 1994.817749 107.08567 8059.224121 108.044388 3687.181152 108.080856 1485.046631 109.064812 6431.415527 109.10125 2807.378662 110.060158 5700.52002 110.068092 1100.449829 111.044098 3154.685791 111.080521 3878.755615 111.968437 28034.886719 112.075714 1225.796631 112.966797 4857.172852 117.070015 5600.056641 117.945465 1398.229492 119.049164 2295.888184 119.08577 4010.223145 120.080879 2335.531006 121.028778 2469.354492 121.055817 4847.380859 121.057571 2022.543579 121.064957 657139.75 121.073936 4515.093262 121.101357 21607.308594 121.105461 2061.788086 122.06015 5044.401367 122.068275 55376.109375 123.044243 5999.165527 123.080589 19636.029297 124.075882 1138.424072 125.059715 1297.287231 127.039154 7101.257812 129.979248 3972.27417 133.077774 1129.83606 133.101364 2960.689941 134.060379 2476.071533 134.096588 2488.501709 135.044037 1031.744995 135.080719 20123.511719 135.091797 2385.052979 135.116867 4513.292969 136.076004 11579.099609 136.084152 1717.675537 137.060165 2725.8479 137.096451 2939.683594 137.132584 1525.728394 138.055283 2932.517822 138.067963 2138.291992 138.091644 368718.0625 138.582413 1040.827148 139.039276 5169.451172 139.075775 5987.719238 139.087051 3484.802734 139.09494 36160.828125 139.112091 1746.466553 139.963425 7083.466309 140.070862 5375.28418 140.098083 1247.701904 140.961884 1961.788696 140.970978 984.829956 144.06572 1422.065674 145.049774 4321.492188 145.06485 2132.912842 145.101364 3032.600586 148.051941 1005.234375 149.059998 3466.565918 150.091232 2674.145996 150.463409 987.018005 151.075592 1070.05542 151.086929 1906.529419 151.111755 1151.102417 152.070572 2941.227051 152.106735 1060.816528 153.091202 6684.769531 157.973892 2660.822266 162.05484 3258.218262 162.075806 1584.524048 162.091782 2341.207764 163.03862 1520.601074 163.060623 1134.288208 163.068481 2321.377441 163.075348 44916.769531 163.086472 3694.033691 163.111389 5355.230957 164.070496 13629.676758 164.078674 3467.512939 164.107178 6431.20166 164.144104 1082.381104 166.062683 5678.37207 166.56723 1086.575317 170.407578 1063.375244 170.86969 1008.948608 174.985123 1405.793457 179.106506 2739.320312 179.118164 8540.260742 179.154343 1214.798218 180.065521 4419.79248 180.102051 59366.371094 180.108521 929.359009 180.120941 1639.11499 180.138321 6921.786621 181.049759 2079.159424 181.06456 1274.967407 181.072952 1645.156494 181.086075 50661.96875 181.09761 2730.604004 181.104401 7479.070312 181.121994 5733.605469 181.133804 1631.658813 182.081497 17803.240234 182.08934 1539.750854 182.118271 2511.550781 182.154083 3393.537109 183.116974 1128.159302 END IONS BEGIN IONS TITLE=CCMSLIB00016338883 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338883 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338883 SCANS=478 72.937874 2476.843262 74.975861 942.148193 79.054848 1184.627075 80.050087 1102.970703 83.429947 639.403992 87.823982 639.050415 90.948578 936.714111 91.054749 4078.973389 93.070351 7025.483887 93.451805 642.031311 95.04966 2426.838867 95.085533 806.614746 96.044464 752.483704 97.991516 3574.375732 103.054565 2282.360352 106.065285 2252.54126 107.085846 1190.69873 108.044777 3979.588379 110.060394 1936.188599 110.755325 631.287354 112.075821 3266.77832 112.083237 729.281677 113.963989 6385.552246 115.964966 749.237549 116.002319 6613.392578 116.972176 8125.539551 120.080963 3121.425293 120.088821 1032.210083 121.065041 91808.421875 121.075279 2570.591309 124.039391 1544.523315 128.950974 1630.407104 129.951889 1253.924194 129.995621 1732.429199 131.974472 4836.057129 132.958313 738.06134 134.012558 2998.633789 134.060638 2646.89209 134.096527 8181.934082 134.105682 1037.643188 135.080551 3131.406738 135.090576 726.105713 136.781113 717.916565 138.054977 2662.808838 138.091492 6759.723145 138.101456 1142.331787 139.087112 885.749023 139.987976 2460.77002 146.961823 1763.705933 147.58905 658.643494 147.963272 2084.890625 148.961456 1078.624756 152.071075 3536.993164 152.106873 11141.642578 155.974991 3382.963379 156.975464 3092.186035 157.029099 713.330383 162.055847 994.750305 162.091385 8807.171875 163.074371 1442.043091 174.984924 2110.395752 175.028061 983.959106 180.011215 1949.855469 180.029236 1154.339233 180.049561 1345.207397 180.063995 5284.783691 180.087677 2622.531738 180.10112 20349.964844 180.138901 1982.150513 END IONS BEGIN IONS TITLE=CCMSLIB00016338884 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338884 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338884 SCANS=479 55.563549 1469.803345 56.965401 6246.336426 60.00301 1709.06311 77.039246 1776.039062 77.865028 1631.292358 79.054596 3721.588379 80.049843 3294.724854 82.634651 1636.727783 91.05426 5524.37207 93.069862 14603.734375 95.049271 3034.380859 97.991302 4923.950684 103.054527 3424.470215 106.065285 7830.130859 108.044518 38506.664062 119.269775 1829.043579 121.064896 601096.875 121.082527 2550.300049 134.059967 16756.058594 138.081802 2500.168945 138.09166 41957.425781 152.070755 22329.722656 172.285568 2122.156982 180.06601 4396.410645 180.088837 3508.561523 180.101913 74134.117188 180.117554 3396.954346 180.138107 6569.592773 END IONS BEGIN IONS TITLE=CCMSLIB00016338885 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338885 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338885 SCANS=480 50.436325 780.979309 56.965221 6127.107422 62.962292 958.47998 65.959404 726.431152 73.404411 774.396118 80.049751 1397.339966 92.696854 948.507996 93.873077 886.776245 97.99115 3411.455566 111.056099 961.528992 116.001617 1718.124756 116.971695 4340.718262 121.064835 13946.131836 134.011978 2012.437012 135.091919 1408.980835 138.091125 5466.989258 154.545715 765.718079 156.969116 1391.447266 180.101562 1986.344482 181.097702 1453.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016338886 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338886 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338886 SCANS=481 50.464649 723.172119 50.711113 741.848328 54.245491 713.622681 54.947338 1134.186035 55.018333 3188.852051 55.054733 2822.899902 56.027779 732.585571 57.033951 2729.673828 60.044819 2484.005371 61.481873 721.591064 64.343788 820.104248 67.054558 1121.421021 68.584648 685.361328 68.87384 883.84668 69.033791 7097.480469 70.065529 1301.343506 70.942108 1825.259155 71.049393 2457.273193 73.028618 3585.446289 74.977478 950.696533 78.802704 841.005798 79.054382 3534.018311 80.049614 7276.82666 80.436981 814.720215 81.069984 3270.435059 82.028954 1252.460083 82.065247 1363.133789 83.049255 3157.822266 84.080811 1171.827271 85.028488 25363.542969 85.064934 2194.408936 87.538704 918.566406 91.054253 4898.262207 91.887329 900.941895 93.069908 11488.056641 94.065094 2036.724121 95.04911 11648.920898 95.085449 2843.686035 95.973419 1034.022461 97.028442 5290.187012 97.06485 2888.658447 98.059914 1186.458618 99.043999 7052.171387 101.059753 3628.952637 103.054337 1817.727539 103.05764 1924.119263 105.069962 4520.5625 106.065277 1407.289551 107.049164 2617.489502 107.085564 6786.70166 108.044487 1628.578857 109.064941 2122.362793 109.101273 1581.920044 110.060188 2023.630615 111.044212 3998.998291 111.080605 1485.818359 111.968468 25112.259766 112.075829 1194.471558 112.967003 2300.098633 117.070206 2530.04248 119.049416 1002.037598 119.085716 1920.721313 120.081085 1956.91626 121.028625 3094.281982 121.064987 138212.28125 121.101364 11217.62207 122.060081 2872.872803 122.068329 13325.131836 123.044197 3457.392334 123.08065 13727.299805 127.039238 12473.839844 129.979294 3973.574707 133.101517 2240.918457 134.06041 1739.285767 135.08075 13516.541992 135.092072 2810.865967 135.117157 2156.23291 136.07608 8999.755859 136.11232 908.220337 137.060226 1467.322876 137.096451 2784.023438 138.091721 80354.796875 139.039291 9402.928711 139.075592 3369.349365 139.086945 1613.449219 139.095001 7446.82373 139.96376 5778.605469 140.070999 2222.523926 145.049789 6351.901367 145.101379 3109.75293 147.093521 936.084412 149.059875 1465.438599 151.075455 1272.500732 152.070618 3828.925781 153.090851 2630.983154 153.10228 1431.605225 153.332031 926.1203 154.086899 1058.656372 157.973831 2765.534668 161.095932 1783.861328 162.05484 2240.717529 162.076096 1495.748291 162.0914 3656.728516 163.038971 1030.559937 163.060532 1180.094482 163.075378 20950.355469 163.086227 6207.94043 163.111771 3178.38208 164.070587 9213.576172 164.077759 1780.045898 164.107193 2219.605957 171.065506 1225.194946 179.106735 2234.508057 179.118423 1959.496582 180.065811 3145.78833 180.102097 28553.777344 180.138443 3370.432617 181.049973 8137.312012 181.065201 1283.354248 181.072342 2705.985596 181.085999 18805.289062 181.097687 4690.773438 181.104935 1775.481323 181.122696 4198.198242 181.133774 2374.891602 182.081635 12992.865234 182.089249 1183.113159 182.117996 1882.261353 END IONS BEGIN IONS TITLE=CCMSLIB00016338887 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338887 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338887 SCANS=482 56.441807 1636.270874 56.962402 2952.939697 56.965359 112802.945312 56.967522 2298.05835 56.968227 3276.99707 84.82338 1680.839722 91.054398 5171.020996 93.069977 15033.25293 95.049339 3550.11084 97.99147 56806.742188 103.054276 5554.755859 108.654182 1780.467651 116.001961 17679.494141 116.972679 2446.406738 121.04158 2159.333008 121.064941 651526.8125 121.083115 4095.760498 134.013107 2681.777832 138.091553 54328.488281 148.518524 2270.822266 150.052902 1717.847656 180.101974 27826.246094 192.209549 1874.932739 194.911591 1931.107544 END IONS BEGIN IONS TITLE=CCMSLIB00016338888 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338888 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338888 SCANS=483 55.640759 812.572449 56.965233 4884.551758 58.294647 788.911194 105.578186 891.002136 116.00219 1817.540771 116.972145 1896.308105 119.633362 833.997986 121.06485 24440.171875 134.012756 1110.949097 134.085449 809.774536 138.091568 1733.502197 179.12706 947.636108 180.065643 995.876343 180.321259 849.089233 181.075714 1435.273682 END IONS BEGIN IONS TITLE=CCMSLIB00016338889 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338889 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338889 SCANS=484 56.965332 6668.859863 62.399254 744.333496 88.654976 862.270325 93.869316 854.58075 97.99147 3394.313965 98.055489 870.128296 99.840492 728.577576 100.767426 788.419922 103.714691 726.705383 105.063393 837.485107 116.002098 1452.104614 116.972115 1834.920166 121.064941 29494.25 138.091385 1021.031616 174.779633 773.350342 180.065506 1187.834229 END IONS BEGIN IONS TITLE=CCMSLIB00016338890 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338890 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338890 SCANS=485 77.632416 1693.346069 83.159866 1622.178833 84.081108 9094.322266 84.959923 3428.594238 86.096512 10164.845703 88.30719 1671.091064 91.05426 7106.144531 93.069969 16271.754883 95.049187 3658.815918 97.991425 31917.009766 103.05423 12338.484375 116.002151 17039.978516 120.080925 177318.765625 121.064903 458989.875 129.102097 3377.259521 129.544586 1728.98291 130.105362 1871.713013 134.012192 3482.542725 138.091385 32399.015625 139.018906 2692.326416 174.985397 1809.976318 180.10202 24810.628906 180.15799 2318.439453 195.05629 2026.950684 198.330383 1880.849487 END IONS BEGIN IONS TITLE=CCMSLIB00016338891 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338891 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338891 SCANS=486 51.576862 698.900818 56.672764 708.834961 56.96524 1780.377686 57.64595 751.487732 61.17144 794.38385 66.240349 708.906982 75.611404 762.770752 105.691795 947.137451 110.681511 967.761719 116.001884 1003.788147 116.971909 1401.807495 121.064804 16175.387695 130.973572 857.29303 138.09111 936.132507 156.900101 860.305054 179.064285 1919.030518 180.065643 1320.877563 END IONS BEGIN IONS TITLE=CCMSLIB00016338892 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338892 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338892 SCANS=487 77.039032 1352.06897 79.560242 1702.493774 79.566109 2451.22998 84.959908 2532.687744 86.060562 1667.23645 91.054306 25938.8125 93.069962 57165.75 95.049179 2019.605591 97.991623 5560.839355 103.054359 20201.974609 116.001984 5722.219238 120.080917 2343.219238 121.064873 1642133.25 134.012375 1485.064209 134.060638 1571.207886 138.091415 124302.46875 145.608917 1364.834473 162.006363 1703.662842 162.054962 7615.970215 176.856522 1303.081177 179.777252 1390.788574 180.06601 8428.514648 180.08638 2958.724121 180.101898 71115.101562 180.117584 2497.992188 180.156631 1479.020386 END IONS BEGIN IONS TITLE=CCMSLIB00016338893 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338893 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338893 SCANS=488 77.038986 3430.433838 80.050011 2467.899414 84.044395 6250.976562 86.060234 15874.310547 91.054398 19242.863281 93.069916 47744.832031 94.065231 5341.316895 95.049271 35148.917969 96.080597 3929.727295 97.129723 2423.939697 97.99144 55882.152344 103.054337 26585.548828 110.059883 18825.515625 110.09642 2596.864502 112.07576 201077.546875 116.001999 46290.847656 117.069977 4344.86377 120.066261 3832.238281 120.080894 54632.996094 121.064857 1709558.625 124.075844 5714.037109 134.012756 5272.550781 134.096313 23288.890625 138.091415 504522.0 139.017868 3239.894531 140.611008 3130.346191 144.064987 3731.225098 144.080627 6289.924805 152.071106 3337.075684 152.107391 14916.166016 162.091476 519268.78125 163.075577 2739.248779 180.10202 371466.75 END IONS BEGIN IONS TITLE=CCMSLIB00016338894 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338894 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338894 SCANS=489 56.665226 3627.034668 56.965599 14033.728516 60.045322 3788.810791 79.437843 4077.603516 84.364174 3704.570557 85.029053 11212.117188 89.251884 3899.079346 89.465775 3865.950928 91.054626 4580.972168 93.070564 9246.830078 94.097755 3637.747803 97.070831 3866.491211 103.054749 5590.856445 120.080971 8238.516602 121.065086 279417.34375 124.051971 8202.682617 124.37352 3702.707764 127.039284 7183.175781 137.059418 10467.258789 138.091385 70090.96875 180.101593 29716.111328 END IONS BEGIN IONS TITLE=CCMSLIB00016338895 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338895 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338895 SCANS=490 52.675488 1420.315918 55.948261 1342.884888 60.653229 1453.880005 68.457794 1398.447021 68.775612 1511.469727 68.990524 1794.277344 69.911911 1579.744751 73.131516 1796.523438 80.095703 1593.838013 84.307289 1762.81311 91.054985 10422.807617 91.260269 1857.400513 91.774002 2216.874756 93.070587 27721.720703 95.04982 3417.1875 98.976013 1944.073608 102.009727 1886.155884 103.054749 12475.899414 104.964027 6821.996582 105.045258 1833.890381 105.964447 2750.807861 120.020332 8002.788574 121.058495 29679.855469 121.065369 1033609.1875 132.958832 3509.854248 133.034714 1698.659424 134.035828 7513.79541 138.091766 80836.570312 138.097122 3132.614258 144.231857 1727.367065 148.039597 12215.980469 150.969177 2088.028564 156.677643 1604.043823 163.969437 1728.968628 180.066376 1866.931519 180.08902 8349.744141 180.102448 80683.945312 180.138626 2517.522705 END IONS BEGIN IONS TITLE=CCMSLIB00016338896 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338896 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338896 SCANS=491 52.771214 1254.331543 53.316357 1309.118042 59.653896 1344.197388 64.810349 1567.575684 67.528839 1306.231567 68.01371 1362.72876 71.845436 2136.541016 74.512108 1644.372925 77.075531 1466.363403 79.251144 1881.595459 80.405022 1485.528442 80.583717 1553.841309 80.644104 1358.771973 88.297043 1782.689087 88.427979 1808.494507 91.05497 7899.661621 93.070572 21526.431641 95.049767 3207.096191 98.277084 1638.217529 98.975746 2547.182129 101.398903 1481.688232 103.054955 10433.911133 103.987518 1708.092896 104.964005 6695.056152 105.964653 3159.290527 108.955734 1681.625732 115.312851 1798.477539 117.506447 1551.44104 120.020332 8001.76123 120.081169 2184.562012 121.065338 893451.8125 132.958664 2108.198242 133.962387 2387.672852 134.035873 11079.030273 138.055099 2202.982422 138.091705 64066.324219 148.039505 13264.165039 150.969437 2862.255615 151.973099 2102.959229 152.071136 1778.638916 162.031448 2029.746094 165.987885 2044.486328 175.029175 1490.849365 180.076843 1887.463135 180.088928 2889.55957 180.102356 64051.335938 180.110367 2356.229004 183.627975 1711.817627 END IONS BEGIN IONS TITLE=CCMSLIB00016338897 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338897 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338897 SCANS=492 56.965633 16591.457031 70.770248 3964.249268 70.774185 3380.945557 73.028969 21922.574219 75.437836 1745.528687 82.193962 1611.128784 86.0606 2991.734863 91.054688 3955.906738 93.070076 21094.957031 97.052429 2257.084473 97.991814 7454.594727 98.564575 1866.572388 103.054245 3727.435059 111.968468 10452.03418 113.96373 2492.395752 116.001923 7191.939941 116.197884 1907.797607 116.97216 3378.135254 121.064934 1472645.125 122.068085 53402.335938 128.951111 1930.921875 129.979431 3502.732422 135.091812 6687.495605 137.107452 7497.512695 138.055374 6826.818848 138.091309 226474.640625 139.094772 7085.394531 139.963959 2353.495117 153.138382 10411.368164 157.973831 2851.396973 161.070297 4007.508789 161.107147 4119.934082 163.032501 3082.748291 163.086533 4679.371094 179.063095 12006.96875 179.079834 2514.606934 179.117752 21047.591797 180.020828 6982.305664 180.066467 8181.375488 180.101868 124889.070312 181.042953 10960.910156 181.09668 28492.734375 181.133743 17072.019531 195.622314 2048.505127 END IONS BEGIN IONS TITLE=CCMSLIB00016338898 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338898 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338898 SCANS=493 52.735344 1210.684204 53.201649 1453.468628 53.694069 1476.095337 55.053745 1393.387451 62.826271 1586.780518 63.082928 1656.702881 87.535851 1545.238647 91.05484 2697.537109 91.778152 3650.44751 93.070618 21295.017578 94.630661 1574.4021 95.050079 2629.589844 98.975883 6893.155273 99.979454 3766.549561 101.972404 2588.524658 103.054756 10200.983398 104.963905 7303.990234 105.690796 1985.77478 105.964264 3386.924561 111.065628 1691.819092 116.986504 2394.11792 120.020393 8303.279297 120.08139 2062.409668 121.065399 809213.875 132.192856 1677.603149 132.958649 3752.998779 133.035095 2721.43042 134.036072 3586.705322 138.091812 66321.484375 141.01088 1631.39624 148.039886 15839.848633 162.015671 1807.463989 162.030792 2744.006836 180.041534 2841.380371 180.066711 2016.975708 180.102417 46071.957031 END IONS BEGIN IONS TITLE=CCMSLIB00016338899 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338899 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338899 SCANS=494 52.803413 2807.571533 53.038952 3281.302979 57.494637 2899.488281 60.916637 2604.501221 61.993008 2502.796143 69.044891 13363.939453 75.570885 2524.747803 77.63353 2606.721436 85.039352 3110.623047 91.054512 20092.273438 93.070076 42195.90625 94.142822 3177.273926 95.049316 13531.041992 103.054237 26609.744141 111.579582 3009.766846 112.050659 5126.924316 116.972672 3786.552979 120.072182 3203.026855 120.081062 98721.0 121.065018 524224.6875 126.192329 2863.587646 138.091644 29588.830078 139.075195 3561.545166 140.573959 3137.251221 180.101425 30932.572266 END IONS BEGIN IONS TITLE=CCMSLIB00016338900 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338900 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338900 SCANS=495 54.035645 1251.479492 74.158981 1477.003296 84.00544 1563.438965 89.254097 1453.766724 91.054993 6793.089355 91.77491 2981.165283 93.07061 16686.119141 94.604912 1623.086426 95.145721 1658.513184 103.054871 6932.941406 104.96405 3632.999756 105.964455 2294.592285 107.966736 1902.731445 119.982323 1591.743774 120.020485 3104.868164 121.065407 708000.75 123.974983 1912.770264 128.589813 1921.913818 132.958801 2894.746826 133.962372 2683.633301 134.035797 15448.948242 138.091782 66661.90625 148.039734 13517.163086 150.969406 6518.722168 152.046066 2207.987549 152.107712 1552.884399 163.087158 1946.770874 165.989014 2537.96167 180.09021 1744.401367 180.102554 53116.941406 END IONS BEGIN IONS TITLE=CCMSLIB00016338901 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338901 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338901 SCANS=496 50.265415 1406.699097 50.707638 1274.25769 51.681458 1399.246948 57.888813 1422.440308 64.628807 1343.746948 68.43367 1568.891968 70.066963 1542.13208 91.054939 3113.943604 91.775238 2881.386475 93.070648 15664.604492 98.976074 2189.835205 103.054832 3551.231201 103.632942 1599.795288 104.963913 2757.80249 118.106903 1722.133179 119.019829 2252.176025 120.019913 5163.390625 120.081039 2814.722412 121.065384 524741.5625 132.958725 2211.898438 134.035446 12943.966797 138.091766 40485.902344 138.819504 1757.221191 148.039749 13820.15625 150.969162 2503.840576 151.972595 2742.384033 152.047012 1834.244873 152.093246 1979.118164 160.762573 1556.227295 163.26915 1661.298462 165.065231 2267.974609 180.042114 1735.591187 180.066528 3082.157471 180.088577 133950.78125 180.101929 33535.496094 180.122101 1566.459351 198.869507 1591.209229 199.531982 1800.016602 END IONS BEGIN IONS TITLE=CCMSLIB00016338902 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338902 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338902 SCANS=497 52.832085 1315.565552 61.686569 1277.594849 65.781662 1540.912354 91.055008 1863.825073 93.070587 6943.866699 94.547768 1410.692383 101.388306 1581.354736 103.054932 2792.406494 104.963829 6112.166992 105.964386 2310.837158 108.801353 1749.0354 120.020363 7345.175293 120.081573 11321.551758 121.065361 334682.21875 128.326736 1673.864502 132.958603 6412.704102 133.958878 3661.821533 134.035629 3920.956299 138.091721 22568.902344 141.835449 1680.925415 148.039642 16620.755859 150.969376 2076.276855 152.047058 2252.531982 169.331268 1578.157959 180.041855 2388.372803 180.066833 6738.700684 180.076416 2718.753174 180.088501 24910.556641 180.102203 22219.109375 180.147018 2130.524902 189.207047 1888.906738 END IONS BEGIN IONS TITLE=CCMSLIB00016338903 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338903 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338903 SCANS=498 77.037399 717.050903 77.03804 1702.539185 77.038681 3675.07959 77.039322 5824.088379 77.039963 5674.228516 77.040604 2375.963379 77.041245 928.478271 84.959023 723.269592 84.959763 1843.859619 84.96051 2778.140869 84.96125 2769.677734 84.96199 1810.525513 84.962738 693.992615 85.026657 503.983521 85.027397 1483.30481 85.028145 3860.902588 85.028885 6385.20752 85.029633 6484.398438 85.030373 3892.186768 85.031113 1639.480225 85.03186 578.524963 85.038551 958.553467 85.039299 2481.409912 85.040039 4115.420898 85.040787 4769.679688 85.041527 3883.157959 85.042274 2120.723633 85.043015 735.595459 86.058472 557.208191 86.059227 1918.494385 86.059982 3618.706787 86.060745 4736.32373 86.061501 4503.515625 86.062256 3014.495117 86.063011 1301.049316 86.172165 643.993958 86.172928 1658.503296 86.173683 2540.984863 86.174446 2429.950928 86.175201 1401.058105 91.049843 970.033325 91.050667 1421.758545 91.051491 1952.87207 91.052315 5869.275879 91.053139 19925.416016 91.053963 39522.890625 91.054787 59598.765625 91.055611 56513.746094 91.056435 35311.390625 91.057259 15606.006836 91.058083 3873.08667 91.058907 1316.71875 91.059654 1481.433228 91.060478 1156.759766 91.061302 1028.803589 93.064468 1333.205933 93.065315 2664.878174 93.06617 3527.967041 93.067017 4995.746582 93.067871 15612.09668 93.068726 52565.527344 93.069572 100849.5625 93.070427 147933.703125 93.071281 134782.640625 93.072128 83432.148438 93.072983 36072.898438 93.07383 9473.918945 93.074684 2932.59082 93.075539 2741.856445 93.076385 1841.746338 93.077209 2753.739258 93.078064 243.68454 95.046486 1300.311646 95.047371 5620.962402 95.048248 16383.712891 95.049126 28155.150391 95.050003 35450.265625 95.05088 26659.330078 95.051765 15267.745117 95.052643 4778.458008 95.05352 1140.907104 97.987953 416.976196 97.988876 1675.843506 97.989792 5842.966309 97.990715 13194.446289 97.991638 21298.654297 97.992554 23007.841797 97.993477 15254.447266 97.994392 7519.961426 97.995316 1955.546143 97.996239 394.224091 103.048187 485.308563 103.049179 1206.955566 103.050171 1332.488892 103.051163 4000.243652 103.052155 15689.94043 103.053154 40475.179688 103.054146 67215.625 103.055138 78860.234375 103.056129 56338.335938 103.057121 30897.703125 103.058113 9315.173828 103.059105 2406.659424 103.060097 1228.341675 103.061089 1209.129883 103.062103 3827.796387 105.042229 866.855103 105.043251 2316.585205 105.044273 4089.952393 105.045296 5230.946289 105.04631 4892.521484 105.047333 3197.557129 105.048355 1332.989624 110.069191 1495.547241 110.07029 2772.662109 110.071381 3667.653076 110.072479 3577.014404 110.07357 2434.59375 110.074669 1071.261841 112.047211 911.277344 112.048332 3995.749756 112.049461 8305.838867 112.050583 12572.399414 112.051712 11852.698242 112.052834 7534.311523 112.053963 3470.949219 112.055084 1002.997498 115.998558 986.894958 115.999741 3603.740967 116.000931 7744.050781 116.002113 12185.298828 116.003296 12760.395508 116.004486 8283.50293 116.005669 3841.866211 116.006851 872.143188 121.054321 633.536072 121.05558 14744.842773 121.056847 43617.125 121.058113 94535.703125 121.059372 112083.398438 121.060638 285511.0625 121.061897 990851.875 121.063164 2432650.0 121.06443 3997970.5 121.065689 4628983.0 121.066956 3278429.5 121.068214 1779176.125 121.069481 535902.0 121.070747 149323.40625 121.072006 85263.335938 121.073273 69872.195312 121.074532 27487.375 121.075798 8986.46875 125.646729 1442.967163 125.648064 2339.563232 125.649399 2583.082275 125.650734 1847.182495 125.652069 686.910889 127.036774 745.92981 127.038132 1862.444214 127.03949 2586.843506 127.040848 2286.02832 127.042206 1272.419312 138.078522 269.976776 138.080063 3437.586914 138.081604 3818.894775 138.083145 7417.712891 138.084686 9042.458984 138.086227 25659.779297 138.087769 90819.609375 138.089294 202595.71875 138.090836 323440.4375 138.092377 347364.53125 138.093918 233786.28125 138.095459 120055.625 138.097 34550.84375 138.098541 10248.660156 138.100082 7772.371582 138.101608 6262.98877 138.103149 2990.779297 138.104691 396.546509 153.07251 1632.38623 153.07431 3188.405762 153.076096 4588.070801 153.077896 5010.016113 153.079697 4079.395752 153.081482 2276.532959 153.083282 765.726013 162.073303 1611.782227 162.075272 2640.638184 162.077225 2737.598877 162.079178 1912.490601 162.081146 873.876099 178.044006 1206.282227 178.046265 2253.618896 178.048508 2849.393311 178.050766 2467.268066 178.053024 1358.084229 180.09407 10738.743164 180.096359 38838.523438 180.098663 89459.328125 180.100952 144470.109375 180.103241 158799.09375 180.10553 108028.578125 180.107834 55946.785156 180.110123 15840.71582 180.112411 4408.94043 180.1147 3157.662109 180.117004 2532.87207 180.119293 1227.242554 END IONS BEGIN IONS TITLE=CCMSLIB00016338904 PEPMASS=180.103 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0113) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338904 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338904 SCANS=499 77.039383 12364786.0 79.054527 826324.0 81.034401 582443.375 86.060913 3715189.5 87.491379 541827.125 91.054993 46590468.0 93.070641 111216088.0 95.049858 24047048.0 102.047668 732977.4375 103.054871 55036300.0 105.045708 4069449.5 121.065315 2679019776.0 138.091736 179965408.0 138.112823 910839.0625 180.102386 74966336.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338905 PEPMASS=180.103 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C2:0 (delta mass:42.0113) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) INCHIAUX=ATDWJOOPFDQZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338905 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338905 SCANS=500 77.037247 3694.775635 77.037888 18464.029297 77.038528 38226.757812 77.039169 58779.851562 77.03981 55138.65625 77.040459 34227.65625 77.0411 15079.327148 77.04174 4545.095703 77.042381 3490.055908 86.057678 2675.470947 86.058434 4849.757812 86.059196 16501.033203 86.059952 29962.724609 86.060707 42388.664062 86.061462 37912.25 86.062225 23208.056641 86.062981 9121.34668 86.063736 3539.894775 91.050491 3571.085938 91.051315 6511.852051 91.052139 24055.105469 91.052963 85922.414062 91.053787 184077.09375 91.054611 290115.625 91.055435 301134.1875 91.056259 197601.765625 91.057083 97668.804688 91.057907 26765.650391 91.058731 7020.748535 91.059555 4083.026123 93.066032 13175.455078 93.066879 19653.476562 93.067734 64474.390625 93.068588 228515.515625 93.069435 466092.1875 93.07029 715993.9375 93.071136 702040.5 93.071991 449070.4375 93.072845 213012.0625 93.073692 60469.921875 93.074547 20160.947266 93.075401 16445.642578 93.076248 10026.94043 93.077103 9202.776367 93.07795 2227.724854 95.045486 4387.041504 95.046364 7440.843262 95.047241 23390.755859 95.048126 75070.164062 95.049004 134073.453125 95.049881 180430.171875 95.050758 143250.484375 95.051636 83287.773438 95.052521 27596.480469 95.053398 6415.256348 95.054276 2052.003174 97.988693 3046.528076 97.989609 9055.085938 97.990532 21550.767578 97.991455 35880.714844 97.992371 40030.90625 97.993294 26359.314453 97.994209 12394.532227 97.995132 2403.26709 103.050026 2872.587646 103.051018 14225.289062 103.05201 60803.363281 103.053001 171430.25 103.053993 289659.3125 103.054985 357179.9375 103.055984 266451.875 103.056976 152254.5625 103.057968 49785.53125 103.05896 14569.18457 103.059952 6770.279297 103.060944 5486.263184 103.061981 15374.719727 105.042099 3533.206787 105.043121 8861.410156 105.044144 15513.457031 105.045166 20481.089844 105.046188 20642.044922 105.047203 15182.219727 105.048225 7445.624023 105.049248 2289.456543 116.000664 5639.72168 116.001846 10263.18457 116.003029 12523.069336 116.004219 9887.564453 116.005402 4325.42334 121.055397 36381.382812 121.056664 115405.429688 121.057922 337927.375 121.059189 387680.5 121.060448 1111913.5 121.061714 4097926.5 121.062981 11442502.0 121.06424 19310570.0 121.065506 23994692.0 121.066772 17959576.0 121.068031 10257423.0 121.069298 3325964.5 121.070557 970538.0 121.071823 428427.28125 121.07309 324018.15625 121.074348 68973.8125 121.075615 6445.370605 127.036613 4789.041016 127.037971 7822.200684 127.03933 9578.439453 127.040688 7945.862305 127.042046 3969.322754 138.078293 355.868011 138.079834 6466.835449 138.081375 17749.6875 138.082916 38723.777344 138.084457 42196.6875 138.085999 124866.0625 138.08754 470352.875 138.089066 1167772.75 138.090607 1922780.125 138.092148 2223282.75 138.093689 1575059.625 138.09523 857591.3125 138.096771 266144.34375 138.098312 80776.117188 138.099854 46685.535156 138.101379 33007.097656 138.102921 8532.708008 138.104462 4554.90918 180.082306 3551.605469 180.08461 11816.639648 180.086899 12683.711914 180.089188 18803.253906 180.091476 18828.013672 180.093781 56318.269531 180.096069 217483.359375 180.098358 554488.6875 180.100647 919445.9375 180.102936 1080220.0 180.10524 772571.5625 180.107529 423155.65625 180.109818 130776.046875 180.112106 39329.808594 180.11441 22515.416016 180.116699 16631.626953 180.118988 4983.878906 184.548737 4271.279785 184.551102 8333.639648 184.553482 9617.587891 184.555862 7514.699219 184.558243 4062.799561 END IONS BEGIN IONS TITLE=CCMSLIB00016338906 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C4:0 (delta mass:70.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C9H15N3O/c1-2-3-9(13)11-5-4-8-6-10-7-12-8/h6-7H,2-5H2,1H3,(H,10,12)(H,11,13) INCHIAUX=CAOOIQNMOUWNDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338906 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338906 SCANS=501 51.651329 31927.101562 58.244732 49840.535156 59.898457 37661.875 64.874779 33991.8125 68.049812 545803.5625 69.07 56599.824219 71.049416 2210538.75 81.639702 62974.425781 83.060547 576735.3125 84.080864 55890.28125 86.096626 229150.484375 87.044342 294867.4375 88.075653 85053.921875 91.054268 256465.09375 94.065437 38610.523438 95.060379 83951360.0 96.04438 622439.125 96.057365 259772.75 96.063545 2010408.375 97.075981 167710.484375 109.076042 1310163.25 110.060036 87256.085938 112.086937 36003236.0 113.083687 149726.34375 113.090309 878352.4375 119.049232 769944.1875 121.063553 50095.03125 123.043968 1041847.0 123.052475 67411.757812 123.092155 41057.183594 126.102264 312451.125 136.075745 3147574.0 137.079437 158724.015625 145.874603 40979.480469 147.044128 710595.5 164.070206 292085.46875 164.118332 15365147.0 165.054642 1118290.375 165.102264 133528.3125 165.122055 731870.625 181.107727 74375.882812 181.13237 306667.09375 182.082687 949258.9375 182.128937 33783004.0 183.112839 210403.6875 183.132141 1421985.125 END IONS BEGIN IONS TITLE=CCMSLIB00016338907 PEPMASS=183.148 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C5:2 (delta mass:80.0247) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=C=CC=CC(=O)NCCCCCN INCHI=InChI=1S/C10H18N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-3,7H,1,4-6,8-9,11H2,(H,12,13) INCHIAUX=OMLINUIVPTTWBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338907 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338907 SCANS=502 75.126984 1117.28064 76.713638 987.758179 77.721718 1021.034607 79.053802 1458.795044 80.04921 1935.089111 81.033096 1504.292236 81.069405 6864.931641 82.064926 8007.970703 83.059845 1809.797363 84.043793 1755932.875 84.080139 22565.34375 85.064331 2421.388672 85.075439 5344.614258 86.059288 5948.40625 86.095749 1966533.375 88.111412 17734.103516 88.224968 1671.070557 88.93132 1273.767212 90.946877 15720.371094 93.068909 1248.181885 94.028038 2916.746582 94.064194 5535.790039 95.048187 2444.585449 95.059746 14553.294922 95.084587 6339.847656 96.043503 19176.662109 96.079987 19456.609375 97.064178 8154.526855 97.075378 2055.738037 98.022827 17326.568359 98.059204 19836.140625 98.095581 7157.224609 99.054512 7999.346191 99.090805 7709.834961 99.560226 1109.969971 100.021973 1272.765503 100.074799 60965.671875 100.11116 4696.384766 106.942093 1261.531982 108.043854 4152.999512 108.080048 1390.381226 108.957306 1907.640137 109.074989 11363.849609 109.100014 1352.791382 110.059402 12981.421875 110.095558 10940.260742 111.054413 1800.418457 111.090599 1737.672974 112.020454 5767.094727 112.037773 1349.444336 112.074844 4778.386719 112.111145 2758.399658 113.070137 19744.882812 113.106369 9964.702148 113.962708 68745.84375 113.970833 2330.453613 114.053902 2807.098877 114.090401 5710.289551 114.102257 1665.038086 115.049301 7152.811523 115.085861 1691.69458 119.084396 2037.482422 120.079666 1886.19043 122.095215 2193.572021 123.053795 2417.181885 123.062263 2040.868774 123.079346 6015.37793 123.090591 8430.22168 124.065422 2485.070557 124.074562 69455.359375 124.110596 2080.995361 124.951759 2254.856445 125.069641 6134.485352 125.96032 1427.346191 126.054054 2102.817871 126.090439 2476.417725 126.127312 1956.950439 127.04908 2253.556885 127.085442 12629.103516 127.121826 20305.873047 129.064575 1533.577881 131.973099 33672.628906 135.090897 2795.462646 137.069672 18452.611328 137.078445 6331.754395 137.095642 1721.825195 137.106033 17297.916016 138.03627 2295.226074 138.053787 7093.685059 138.090118 171931.125 138.126373 11099.570312 139.085434 5474.086426 140.069473 2237.062012 140.104752 1324.502441 141.064148 4349.518555 141.100952 16432.355469 141.110306 1600.268433 141.957458 16442.78125 142.050858 1381.490601 142.085464 1396.94104 143.071991 2268.346436 148.975845 8022.037598 151.084732 1431.183228 151.121567 4250.205078 152.068985 9951.53418 152.105881 6885.549316 153.100204 2266.219971 154.989105 2100.462402 155.080139 6600.34082 155.116562 257218.59375 155.152649 10447.075195 156.028137 2097.823486 156.10025 1418.961792 159.967941 22425.449219 160.061478 9600.235352 165.073898 1585.752563 165.100266 42201.082031 165.137268 52775.511719 166.030762 5194.616211 166.069016 1834.148682 166.084503 34793.636719 166.121048 38523.0 168.0681 1813.950562 183.056671 8515.710938 183.076279 11149.511719 183.0905 291136.15625 183.111343 429516.3125 183.147461 626229.0625 184.095795 6972.621094 189.807632 1533.337891 203.687469 1324.381348 END IONS BEGIN IONS TITLE=CCMSLIB00016338908 PEPMASS=184.169 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C6:1 (delta mass:96.0574) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC(=O)NCCCCC INCHI=InChI=1S/C11H21NO/c1-3-5-7-9-11(13)12-10-8-6-4-2/h7,9H,3-6,8,10H2,1-2H3,(H,12,13) INCHIAUX=DCUMFSGCXDOVSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338908 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338908 SCANS=503 78.042168 1765.236206 79.054329 55412.3125 80.057472 2306.268555 81.069839 20576.318359 81.252518 1632.370117 82.065323 2995.295898 82.073128 12779.080078 83.049141 2027.631348 83.085663 5871.744629 84.081024 1848.568848 84.088875 3940.228271 85.06488 4230.473633 86.096481 29844.703125 88.111969 9956.895508 93.069862 2149.477295 94.073441 3216.619141 95.048882 2787.988281 95.085564 10437.899414 96.080704 63007.738281 96.088768 21998.712891 97.064728 17173.976562 97.101433 2802.312256 98.067963 3295.324219 98.096558 4296.542969 99.080475 3600.628906 100.111961 4204.632324 105.069824 3789.516113 106.073303 6321.378906 107.085396 13037.78125 108.088699 6776.817383 109.064751 24566.201172 109.101028 5023.13916 110.068016 52063.28125 110.103973 13122.655273 111.080452 4013.149902 114.091293 517870.5625 119.085922 2858.20874 120.088989 5388.074707 121.100464 3809.966309 122.104561 5331.490723 123.080276 22801.523438 123.116547 3030.672607 124.083687 91097.914062 124.111977 31399.251953 124.120224 14977.518555 125.06041 1769.907227 125.096092 7089.449707 126.062637 2318.424561 126.091263 3897.860352 126.099426 6728.571777 128.106827 10845.789062 138.099533 13346.90918 138.127029 2726.062012 138.136459 4304.965332 140.054657 1787.276001 142.0495 2840.709961 142.094742 11337.605469 142.121979 3600.533203 143.106949 2243.600342 148.083603 2309.8125 148.120316 3749.755371 152.07872 3729.551758 152.105957 2230.39209 156.111359 2506.842041 156.173676 4186.063477 166.09407 6233.708984 166.1315 4129.848145 166.158508 25636.878906 170.117416 16570.345703 182.156128 1928.519287 184.169434 5081725.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338909 PEPMASS=184.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C6:1 (delta mass:96.0576) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC(=O)NCCCCC INCHI=InChI=1S/C11H21NO/c1-3-5-7-9-11(13)12-10-8-6-4-2/h7,9H,3-6,8,10H2,1-2H3,(H,12,13) INCHIAUX=DCUMFSGCXDOVSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338909 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338909 SCANS=504 79.054413 108652.335938 81.069923 17676.279297 84.080795 4804.473633 85.06488 4341.601562 85.299049 3703.873535 86.096504 62926.578125 88.112114 21657.123047 95.049057 4146.313477 96.080719 153034.171875 97.064957 25975.306641 98.027237 2078.21582 98.096573 9667.036133 99.080635 4165.651855 100.111938 9266.554688 110.096397 3527.282959 114.091339 1300319.0 124.084412 3242.89917 126.091324 12753.890625 128.107117 29149.394531 138.127747 5590.413086 142.121521 5424.979492 156.174469 7022.644531 166.158966 67699.21875 184.16954 12743093.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338910 PEPMASS=185.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C5:1 (delta mass:82.0414) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC=CC(=O)NCCCCCN INCHI=InChI=1S/C10H20N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h3,7H,2,4-6,8-9,11H2,1H3,(H,12,13) INCHIAUX=XUDZMFWONSQCJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338910 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338910 SCANS=505 80.0494 2371.451416 81.069855 2481.711426 82.065086 4665.054199 83.049141 6406.595215 83.060326 2503.529541 83.085457 2597.405029 83.485657 921.711609 84.044243 23824.90625 84.080727 26825.933594 84.959549 5198.804688 85.039566 9075.964844 85.047546 1596.815552 85.064674 5505.626465 86.059944 19314.693359 86.096291 598727.9375 87.091545 25926.681641 87.099686 5106.54834 88.075638 7121.819336 88.111893 51183.953125 89.041664 1373.306396 89.070694 4990.652344 93.069962 3786.96582 94.072716 988.635742 95.060143 977.539124 95.085426 2634.960693 96.044502 1513.143188 96.080582 4185.327637 97.039268 4433.350098 97.064629 4089.17041 97.075722 8711.146484 97.100754 1728.440796 98.05986 20796.076172 98.096161 15454.608398 99.080414 1241.563354 99.091949 1263.543823 100.039207 2222.343506 100.075485 11937.876953 101.070778 2038.38147 101.107117 6600.841309 102.091133 11983.912109 107.060303 1005.65741 107.08535 1559.982666 109.101135 945.911804 110.059753 1589.177734 110.071243 1235.972412 111.054932 1650.926758 111.08017 2252.693115 111.091446 7519.668945 112.038918 5492.245117 112.075462 6284.249023 112.111824 21777.166016 113.058838 1119.313232 113.070625 4860.479492 114.054703 12409.681641 114.090996 12565.605469 114.955849 1548.593506 115.086166 14743.973633 115.122719 21031.068359 115.963615 1227.186157 116.070328 1132.378052 116.106857 9953.330078 116.97142 1349.97522 118.064674 5738.891602 121.064659 1547.824341 121.100609 1582.060547 122.059532 1054.099243 123.11599 1338.967651 124.075592 2220.057617 124.111984 1930.717896 125.059418 4403.147461 125.070381 5084.112793 125.078918 1659.454712 126.055107 1955.580566 126.090813 18565.855469 126.127907 1275.685303 127.086372 4712.38916 128.069107 1065.123169 128.106628 2525.720215 129.064972 1550.383179 129.102036 2136.30957 130.064819 1378.51001 132.966202 1459.008545 135.0914 1493.172485 137.070496 5886.319824 137.106567 8942.183594 138.091354 4363.25 139.075302 8924.34668 139.085953 127623.132812 139.094406 7571.082031 139.122742 1767.806152 140.051804 1245.844604 140.070175 5367.541016 140.106567 67843.710938 140.143112 2631.456543 141.10144 11134.515625 142.085938 1319.164307 142.122192 2424.947021 143.081085 4590.018555 143.107437 1018.584778 143.117813 6914.058594 144.080215 1478.629883 145.088562 1970.426514 153.101715 2007.591309 153.120682 2253.300537 153.138351 29323.783203 154.08606 5442.285156 155.117508 1855.313232 156.068192 1218.687134 157.075623 5598.589355 157.096786 3788.423096 157.133331 40750.050781 158.070831 2168.914307 158.095978 2406.726562 167.069214 2471.385986 167.079575 4654.118652 167.08931 12213.945312 167.117386 21527.724609 167.153931 4465.478027 168.065979 1580.854248 168.080429 5731.172363 168.101471 43377.851562 168.114624 2245.850586 168.137726 29966.455078 170.083206 7449.535645 185.070297 77368.382812 185.079834 28608.378906 185.082962 27828.791016 185.091705 32014.337891 185.107147 683750.75 185.127869 120592.90625 185.164246 738732.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016338911 PEPMASS=185.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C5:1 (delta mass:82.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC=CC(=O)NCCCCCN INCHI=InChI=1S/C10H20N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h3,7H,2,4-6,8-9,11H2,1H3,(H,12,13) INCHIAUX=XUDZMFWONSQCJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338911 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338911 SCANS=506 55.018456 1799.174316 55.054649 9761.165039 56.049938 7885.140625 56.965237 51585.6875 57.033989 18350.320312 57.070412 2649.136719 58.065578 49437.066406 60.044769 10987.803711 61.010952 1157.747437 61.028893 2742.205811 67.054642 9430.472656 68.049957 2299.287842 69.033707 2033.232666 69.070183 89595.25 70.06546 30236.367188 70.07357 2890.560791 71.049492 3213.584229 71.085884 1406.429565 72.044739 13803.724609 72.081032 17862.882812 72.937332 1515.859497 73.028389 1598.062378 74.060516 4691.172363 74.9757 2172.631104 75.706947 1143.36084 79.054352 2795.833252 81.033539 2428.650879 81.069946 2403.987793 82.065353 8488.392578 83.049194 5643.375977 83.085587 1554.926392 84.044525 56811.203125 84.080894 315398.90625 84.959801 230575.3125 84.967239 1865.397705 85.028282 9603.009766 85.06488 10105.850586 85.084137 8666.314453 86.060211 8116.773438 86.096512 1720203.625 87.093994 2571.342041 87.099747 47108.257812 90.948189 1404.652222 91.05426 1760.746094 93.069992 7043.161133 95.048996 5718.737793 95.060516 2767.279297 95.085533 5459.944824 96.044472 6414.999023 96.080704 5099.387207 97.028404 3238.976562 97.064682 6564.594238 97.076027 2655.353271 97.358582 1363.987183 97.991142 8370.505859 98.060051 11273.786133 98.096481 23508.490234 98.975471 5738.223633 99.044395 2007.020508 99.09185 3223.616699 100.039368 2085.092773 100.075676 88211.015625 102.091187 5112.018555 102.97023 58208.855469 104.030411 2344.013916 107.04908 2855.335205 107.085564 12438.560547 109.028366 2848.221924 109.064682 2016.010376 109.101204 2899.465088 110.060272 1932.597168 110.071106 2464.834229 110.096436 133531.890625 111.080574 2655.948242 111.099525 3026.290283 112.039436 2139.322021 112.075592 11324.399414 112.112022 39713.011719 113.035835 5095.509277 113.059669 3227.99707 113.095924 2544.793945 113.107872 1281.09436 113.963417 11907.836914 114.054695 5238.289062 114.09127 5983.102051 114.956314 3053.291016 115.96376 5518.877441 116.002029 8262.582031 116.070435 2440.949707 116.972099 9790.637695 116.985687 2027.654175 117.979721 15485.227539 119.001938 1341.075928 120.98085 18459.533203 121.101181 2639.675537 124.039429 8513.414062 124.075775 7957.523926 124.111977 12825.402344 124.54393 7655.564453 125.035629 1298.023926 125.059723 3026.377197 125.070869 3163.533447 125.096077 9225.508789 125.106186 2014.051147 125.985962 12741.021484 126.024986 2094.936035 126.054939 110107.601562 126.091324 21132.236328 126.127739 255605.03125 127.038971 7489.684082 127.122986 5748.711914 127.131104 7467.35498 128.071121 2202.599609 128.106949 50655.761719 129.102066 20572.972656 129.138351 1813.151123 130.065231 2370.986572 130.086273 1346.382812 130.12262 3035.732422 131.001694 1453.799072 131.974472 6795.037109 132.966309 2525.496094 132.981155 1335.465942 132.99852 2562.294189 134.012146 6365.04834 134.996246 1578.769531 135.008057 1275.230225 137.071014 26461.302734 138.055679 2125.533936 138.067245 7598.587891 138.091125 8146.403809 138.127533 15903.143555 138.522934 2885.887939 139.075562 5083.561035 139.085907 1404.823486 139.131531 1886.022827 139.567719 1434.511108 140.070633 6353.19873 140.106857 8323.365234 140.143005 11090.68457 141.986176 2451.519043 142.00441 2506.429443 142.086319 6239.545898 142.122894 5977.959961 143.001663 2274.005859 143.081314 2227.481445 143.117508 2671.974121 143.154236 11033.073242 143.996841 38633.519531 144.065628 24347.177734 148.004303 2420.392334 149.0961 3012.705078 150.031143 8402.263672 150.067459 5961.981934 152.107147 2258.326416 153.054871 1969.105469 153.072861 2612.84375 153.612656 2220.478271 154.620148 1586.038452 155.081543 44243.136719 156.085953 2310.382568 156.102356 6567.694336 157.017822 2849.405273 157.133804 2253.129639 158.012543 2370.256348 158.060028 29341.769531 158.080521 1670.274292 159.034653 1997.470459 159.07283 8369.402344 161.012543 11516.358398 161.048813 2307.616699 161.970276 2695.999023 162.007095 26322.583984 162.617844 6028.065918 162.991211 5129.857422 163.009567 8639.452148 163.027451 6291.678711 163.134109 16752.607422 163.634964 7817.486816 163.962479 2190.101074 164.606827 1663.678833 166.086182 2508.053467 166.620972 1905.474487 167.069702 2552.077637 167.105011 1508.028809 167.117828 1815.431519 167.154373 97085.554688 168.064651 7371.875488 168.101929 15449.183594 168.138321 400133.9375 169.142456 13663.536133 172.044647 3140.483887 174.516922 1755.774536 174.985291 6132.172363 175.027603 8632.316406 180.01709 1923.164795 181.002075 1885.323853 184.096619 9147.084961 184.132416 28463.908203 184.167023 1985.373901 184.182419 10758.362305 184.969345 19842.964844 185.041519 13724.875 185.092758 3247.04248 185.127228 12573.634766 185.164825 420601.8125 186.058075 2249.852539 186.075714 18677.787109 186.090637 2063.053223 186.112808 16299.532227 186.148712 27178.894531 186.167786 16328.076172 186.184128 2705.838135 203.022476 5463.444824 END IONS BEGIN IONS TITLE=CCMSLIB00016338912 PEPMASS=185.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C5:1 (delta mass:82.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC=CC(=O)NCCCCCN INCHI=InChI=1S/C10H20N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h3,7H,2,4-6,8-9,11H2,1H3,(H,12,13) INCHIAUX=XUDZMFWONSQCJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338912 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338912 SCANS=507 79.054558 3973.615723 81.069984 15957.292969 82.065216 7554.893555 82.85952 939.583313 83.049202 5165.413574 83.085625 63830.566406 84.044533 5510.512207 84.080841 27633.232422 84.95977 32978.015625 85.028374 1567.099243 85.064888 1782.887695 86.060112 86680.835938 86.096481 23487.519531 87.055382 1714.326416 88.075821 4320.782715 89.644173 1086.170532 91.05442 2072.375488 93.069656 8517.818359 94.065117 1444.264771 95.049263 4423.433105 95.085411 13575.083984 95.618797 953.032043 96.044456 1330.796997 96.080841 11132.681641 97.064789 14406.955078 97.076096 5258.933105 97.101143 1017.523682 98.060028 463013.78125 98.096359 48153.636719 99.044022 10538.647461 99.055138 1564.78894 100.075569 23415.964844 100.11203 540241.8125 102.091171 1079.478027 102.970062 8316.508789 105.069969 2749.600098 107.08506 1132.195435 109.064598 2087.182129 109.101311 2253.508545 110.06031 1598.68103 110.09639 12378.270508 111.04422 2557.325684 111.055252 6280.743164 111.080276 4492.990723 111.091805 7866.482422 112.075661 69404.0625 112.087196 1840.171509 112.112106 5423.214355 113.059669 2059.185547 113.070847 2172.591064 114.054886 4720.711914 114.091103 6351.991699 114.956154 13181.371094 115.050186 76784.320312 115.086548 94113.078125 115.963951 7803.178711 116.070587 7610.54541 116.972038 8564.199219 117.138573 9967.137695 117.979691 1561.278931 120.980682 2735.346924 121.064514 4782.836914 121.075615 1415.697021 122.05938 1324.922241 122.096634 1752.178955 123.044807 1475.758057 123.081116 1902.676758 123.116676 10331.526367 124.076118 1921.341064 125.059662 7300.511719 125.070786 16528.1875 125.079109 2116.054199 125.098007 1269.393799 125.107307 31108.15625 125.986145 1601.619263 126.054718 7292.438477 126.091278 98027.546875 126.12751 4962.505371 128.070831 4774.054199 128.106918 5177.90625 129.054382 1292.432983 129.10199 12230.845703 132.966812 10187.52832 133.100708 1913.658081 133.97406 2260.981689 139.049881 1567.953491 139.074997 10109.731445 139.086472 26530.105469 139.095978 1878.442627 139.111862 1774.513184 139.122513 2717.237549 140.070419 44135.199219 140.081406 1694.861694 140.106857 25158.5 140.143021 13119.402344 141.054352 4872.17334 141.064774 1250.70166 142.086136 1564.792847 143.081192 4174.79834 143.117676 16893.740234 143.996918 6023.010742 145.15387 1233.584473 149.059402 1707.036499 150.127625 9299.020508 150.977478 1510.497437 151.111694 8485.844727 153.054611 2168.692627 153.065552 2059.745361 153.102478 6062.290039 153.358932 1616.795654 154.085999 20372.03125 154.122391 1660.837402 155.117859 227920.0625 156.13887 1908.987793 157.097031 7330.620605 157.133682 6323.430176 157.171005 1536.073364 158.081253 7609.975098 161.96907 6761.013672 162.007202 4967.700195 167.069427 6869.55127 167.081375 36546.484375 167.103973 2151.966064 167.117737 38191.636719 167.154678 2025.756104 168.102036 46658.046875 168.13829 1299673.25 175.785736 1233.565186 185.093002 99048.664062 185.128784 108657.328125 185.164749 2003978.375 204.916275 4403.007324 END IONS BEGIN IONS TITLE=CCMSLIB00016338913 PEPMASS=185.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C5:1 (delta mass:82.0419) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC=CC(=O)NCCCCCN INCHI=InChI=1S/C10H20N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h3,7H,2,4-6,8-9,11H2,1H3,(H,12,13) INCHIAUX=XUDZMFWONSQCJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338913 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338913 SCANS=508 79.054451 10091.066406 81.070099 10431.870117 82.065445 1360.13916 83.049286 1780.614502 83.085602 1011.020569 83.539864 763.497009 84.04464 1909.195923 84.080826 2215.942871 84.95977 11390.05957 85.064697 3345.226074 86.060135 5212.683594 86.096519 228815.40625 87.091728 2066.826904 88.075905 917.056396 91.054352 6218.236328 93.057434 1152.914673 93.069916 18500.601562 95.080338 782.409851 95.08532 7258.38916 97.064987 6624.840332 97.100937 1557.26355 98.023743 3723.383057 98.05957 1718.776489 98.096252 3484.122803 100.033195 1105.267578 100.039307 23158.521484 100.075714 16013.025391 102.970245 2101.017578 105.070152 11127.405273 107.05999 1246.179932 107.085541 118130.546875 109.064819 42508.457031 109.100945 1328.259521 110.059715 1532.504761 111.04393 8896.783203 111.055275 1681.938599 111.080025 1115.200806 111.091827 940.585266 112.075104 981.264893 112.112053 988.140991 113.059586 1718.718262 114.054604 1187.822388 114.956329 1810.156372 115.049927 10482.530273 115.08683 1522.814331 115.122841 7682.67041 116.971397 1467.623413 117.069618 1124.396362 118.064873 3549.630859 121.101135 57998.375 123.116486 1952.980225 125.070198 1160.904785 125.095818 6159.126465 126.054398 3929.780762 127.074654 4122.876953 130.065613 1064.681885 131.085541 13209.208984 132.96611 1408.395996 137.070923 1188.131836 139.086563 1694.401978 139.111786 17838.798828 139.797745 884.851135 140.106461 1664.966553 140.142914 912.671997 143.118149 7073.767578 143.99646 1680.946899 144.080185 1001.851135 149.096176 92618.6875 155.117126 1389.679565 157.075745 1104.773682 157.132629 5250.69873 158.095749 3819.72583 162.007126 977.174805 167.106644 91594.78125 167.11969 3289.075928 168.079681 2909.054932 168.101898 22133.607422 168.138306 8122.853027 169.075607 1134.095215 170.083618 8021.857422 185.070312 47860.8125 185.106384 334057.84375 185.162918 13477.398438 203.502136 853.636414 END IONS BEGIN IONS TITLE=CCMSLIB00016338914 PEPMASS=186.11 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C4:1 (delta mass:68.0237) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C9H15NO3/c1-4-5-7(11)10-8(6(2)3)9(12)13/h4-6,8H,1-3H3,(H,10,11)(H,12,13) INCHIAUX=VEZWWFMYPJJCGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338914 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338914 SCANS=509 79.054512 1863.886719 79.332855 860.931152 80.057816 1573.005371 81.070023 4354.34082 82.073448 1826.292114 83.049194 1825.192627 84.044624 26021.021484 84.081032 44928.027344 85.064926 4551.095215 85.101479 4160.835449 86.068169 1419.303955 87.04435 1907.818726 88.03968 1708.759521 93.069733 1315.845825 95.085243 1713.963867 95.432953 1399.275146 95.582924 944.779114 97.064598 1374.131592 98.060143 6936.359375 98.096733 1249.429565 100.191872 1032.764038 102.055695 1271.97876 108.089127 1357.892822 109.064766 6085.922363 110.061058 1125.883789 110.068771 1730.310181 112.075645 7659.78125 113.059669 2457.500732 113.096848 1492.416748 118.086403 88194.695312 122.104553 2050.188477 124.075531 1145.765259 125.060089 1834.331299 126.05513 13560.329102 126.063286 6615.015137 126.091652 41562.855469 126.099937 3048.350098 127.07547 1539.155273 129.054276 3728.560791 138.054459 1272.991089 140.107178 2100973.25 141.090881 1007.502869 141.163895 22521.892578 142.167694 1601.84375 144.047867 5807.072754 144.065369 8336.03125 144.101929 4863.799316 146.061783 1328.494873 149.023727 7509.159668 154.058304 7105.541016 154.086502 14988.232422 168.021439 1670.041138 168.048264 1547.498657 168.06456 1591.654785 168.101913 59776.746094 168.138763 4589.430176 172.955017 1133.676758 174.540024 1058.873901 185.968567 5918.727051 186.0569 9703.165039 186.074982 4281.367676 186.093704 2911.394775 186.112885 46922.953125 186.128464 19587.482422 186.149445 5030.007812 186.18544 5268.685547 END IONS BEGIN IONS TITLE=CCMSLIB00016338915 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C7:1 (delta mass:110.073) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC=CC(=O)NCC(=O)O INCHI=InChI=1S/C9H15NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h5-6H,2-4,7H2,1H3,(H,10,11)(H,12,13) INCHIAUX=DJXBUKKKCQVPOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338915 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338915 SCANS=510 53.703148 807.593079 54.862068 733.215088 55.055012 1473.941406 55.935139 1053.232056 56.965519 836.735718 58.065914 1353.283325 59.941181 2339.016846 61.02457 755.179565 64.054443 761.761536 70.065796 2996.911621 70.820099 706.93103 72.081383 3547.553711 72.937737 1141.306396 75.190994 1052.597778 75.935959 4071.496582 76.039879 11332.399414 76.355972 748.082214 79.067375 850.159729 81.034126 930.515503 82.065674 8803.794922 84.044891 41608.160156 84.081268 1472.876953 84.938751 818.527039 84.960114 1300.081421 85.048347 1202.858398 88.022194 1190.106445 90.948174 1051.134155 96.044785 1257.916992 98.096947 2196.904297 100.076073 3260.040527 100.112572 1308.478149 100.967407 6704.25 109.064995 1183.41272 111.956596 983.68634 112.07576 1029.987549 113.178993 851.550781 113.963875 5710.471191 114.055206 1127.128418 115.123108 1915.980347 115.9543 9259.737305 116.951996 6026.686035 116.962189 7546.606445 117.959785 1885.134277 118.967545 2743.564941 118.977737 3632.398438 119.975372 6584.594727 123.945229 1428.773193 126.055168 1374.756348 126.091393 5533.667969 128.070648 124944.195312 128.950836 6051.868652 129.074005 9360.861328 130.086304 1790.10498 131.974213 1074.838257 132.956741 10368.108398 133.960266 1362.856567 133.964645 6297.176758 134.962341 1926.860474 134.972275 3737.056885 135.970001 1008.366638 138.054642 1840.519897 140.106888 4520.411621 141.040833 1796.605469 141.065872 1174.227539 141.983261 1137.285767 142.086548 1189.72937 142.122116 1159.144409 144.065414 1502.880005 144.956711 4795.616211 145.954041 1059.801636 146.961166 2293.445557 150.714844 909.945007 150.967468 2406.965332 152.009186 1098.617554 152.972839 1259.453735 160.34108 977.156982 161.389847 943.874512 162.967178 7616.260254 163.002533 969.151245 163.964722 1971.611938 168.101761 7679.273438 169.035461 48997.515625 169.060562 1743.859009 170.038956 3053.865479 170.081421 953.039368 186.07605 2268.718506 186.112366 76717.851562 186.185287 1330.634399 186.196121 985.046143 187.057922 2461.176025 187.071091 3595.585205 187.107941 1824.046265 187.115616 8952.320312 187.123322 1390.970093 188.092102 1517.385986 188.128052 2794.649414 END IONS BEGIN IONS TITLE=CCMSLIB00016338916 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C7:1 (delta mass:110.0731) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC=CC(=O)NCC(=O)O INCHI=InChI=1S/C9H15NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h5-6H,2-4,7H2,1H3,(H,10,11)(H,12,13) INCHIAUX=DJXBUKKKCQVPOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338916 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338916 SCANS=511 55.018223 1323.671631 55.054684 1774.014404 55.935017 1724.014771 56.049919 2191.62085 56.965332 2363.853271 58.065552 4258.086914 60.05603 1829.657349 67.05452 3925.961914 68.049858 1891.018799 69.033859 4138.986816 70.065407 26502.515625 71.049416 2514.972168 72.044762 2334.935547 72.05587 22360.802734 72.080986 2324.195557 74.060272 1951.70874 76.039513 15685.942383 80.049408 2056.551758 81.033806 2066.44873 81.044769 1528.593018 81.070175 1440.481445 82.065109 5585.257324 83.049255 5608.977539 84.044487 83379.023438 84.080887 4307.377441 84.959908 7722.119141 85.02858 4391.981934 85.05127 1108.821533 86.034798 1465.056152 86.059853 1731.074463 87.044121 5186.478516 87.055519 1499.492432 87.091705 8603.397461 88.021591 1997.80603 88.039116 1078.967896 90.947845 1162.85791 91.24588 1219.214111 93.069901 1453.351196 94.065002 5556.648438 95.049187 9315.192383 95.060349 1316.266235 96.04422 5817.961914 96.080612 1625.360107 97.028336 4536.882324 97.039436 4545.304688 97.065201 1430.293091 98.060104 11401.901367 98.975327 1161.233154 98.984146 4361.257324 99.043999 7922.740234 100.075371 1333.571899 101.045624 2068.942627 101.059914 5359.773438 102.054802 1973.727783 108.044548 1431.511963 108.080719 23909.072266 109.028419 1801.428467 109.064522 2291.829834 109.076752 1509.199951 109.083992 2521.241943 110.060249 7999.296387 111.0438 2175.152588 111.055214 1322.01001 112.075241 4209.661133 112.09922 972.892395 113.059509 2566.547852 113.071083 1326.210815 113.963547 1699.088257 114.055031 2570.030762 114.07737 14458.223633 115.049873 1627.134277 116.070282 7685.410645 116.985085 1081.230103 117.959679 1098.953979 117.980522 1030.092163 119.97522 1374.010742 121.533157 1055.54895 122.059898 6283.99707 122.096695 12770.666992 123.043854 4950.610352 123.054901 4306.970703 123.063187 1725.538452 123.09169 1488.135376 123.57708 947.286499 124.039536 11139.813477 124.075638 2137.095703 125.058372 1392.950439 126.055099 15516.668945 126.077332 20207.199219 126.091286 25223.53125 127.038971 6203.45752 127.049217 1094.875854 128.070526 15392.65332 128.950592 5373.063477 135.054367 1063.569214 135.96843 1099.414551 137.07106 1571.601807 137.106796 1268.265991 138.05513 7758.851074 139.039154 1333.860352 139.07515 975.815369 139.086349 2566.199707 140.034012 1951.783691 140.070557 10454.27832 140.081421 1584.440186 140.092377 9110.813477 140.106537 5154.550293 140.994659 1842.144043 141.055344 2787.628174 141.065643 4179.411621 141.091782 1189.78418 141.102264 5204.780762 142.020355 1265.618652 142.050247 1449.578369 142.087021 2492.504883 143.045303 4761.609375 143.081818 1895.839355 144.065552 11854.02832 146.961487 5658.216309 149.07077 2179.888672 150.05452 4809.812012 150.091248 19442.523438 151.075531 3557.750732 151.095276 1948.193115 153.065994 3769.815918 154.049286 1336.141113 154.086182 2096.001221 154.941742 3421.790527 154.952499 1257.802856 162.99028 1081.362793 163.939835 1073.386108 167.032211 2339.704102 167.080383 1660.92334 167.117554 9211.09375 168.064957 11593.319336 168.089066 4476.07666 168.101883 83698.460938 169.048996 1708.242554 169.084412 2183.68335 169.095474 1446.145264 169.106171 4319.93457 172.952591 19234.703125 185.064377 2697.889404 185.093842 11274.111328 185.128433 238174.71875 186.076813 14149.789062 186.098083 48154.34375 186.112549 227419.78125 186.131363 42726.398438 186.185211 2126.596436 187.056564 15333.042969 187.07196 9398.641602 187.106354 30844.203125 187.130264 1365.681885 190.963196 8729.783203 END IONS BEGIN IONS TITLE=CCMSLIB00016338917 PEPMASS=186.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C7:1 (delta mass:110.0736) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC=CC(=O)NCC(=O)O INCHI=InChI=1S/C9H15NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h5-6H,2-4,7H2,1H3,(H,10,11)(H,12,13) INCHIAUX=DJXBUKKKCQVPOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338917 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338917 SCANS=512 52.482639 951.332458 55.054737 1495.408691 55.250549 985.954529 55.934937 1272.812378 56.049969 3818.634033 56.965267 6849.151367 57.070286 1034.168579 58.065613 4267.203125 60.044796 1417.709473 60.056034 1108.956543 62.366043 1026.542236 63.856289 955.004395 64.561699 1048.067261 64.887032 950.481812 66.114174 939.836487 67.04213 958.280334 67.054626 5892.257812 70.065369 9253.941406 71.049385 3287.719727 72.081062 4882.156738 74.060204 5511.052246 74.096672 1137.897705 76.039536 113807.09375 76.042709 1550.616455 77.042908 2039.150635 79.562225 1058.269287 81.07 2299.146729 82.065269 33725.808594 83.049171 1168.692017 83.068481 2610.970215 84.039299 2623.322998 84.044502 406443.375 84.049614 2368.594971 84.080887 18955.8125 84.959846 5167.735352 85.028465 2023.41626 85.047806 10638.223633 85.06488 4390.432617 86.06012 3547.14624 86.964447 1038.215942 86.990288 1087.411743 94.388466 960.412537 95.04911 7980.808105 96.044441 1970.285889 96.052528 2068.915283 96.860069 1087.095215 98.060081 2113.556641 99.044098 1229.543579 100.039444 1621.483887 100.075676 5471.206055 100.967079 3113.25415 100.991066 6283.459473 102.0914 7056.723633 109.064903 2434.464111 112.352219 1146.666016 113.059753 6702.981934 113.071098 4735.481934 113.1306 1238.541016 113.96376 2726.029053 114.055199 3463.816406 114.091637 3074.769531 114.231575 1059.147583 115.954353 1932.312256 116.070862 3843.940674 116.997223 1467.237671 122.005699 9139.5625 122.096603 4087.817871 123.080666 1344.204834 124.03949 1184.309326 124.112198 1628.0354 125.071426 1966.645874 126.030067 2283.436523 126.055153 3400.105713 126.091606 52546.875 127.094818 4242.333984 128.070831 272415.21875 128.080719 2865.394043 128.950928 4280.287598 129.018326 2033.78894 129.074112 17619.896484 130.086624 16901.109375 131.011032 16281.162109 133.51384 3863.948242 138.055267 11188.167969 140.01619 1865.939209 140.05304 2040.765869 140.107269 7579.552246 141.040985 8833.77832 141.066223 11120.927734 141.102432 1878.297852 142.031799 1193.905518 142.050201 4447.486816 142.069687 1110.947876 142.086441 5120.075684 142.123001 2780.329102 142.519135 12268.099609 143.021088 1190.770142 144.06572 3462.000732 144.113449 1137.911987 144.992416 1313.287354 146.996796 3405.871338 150.091599 4754.05127 151.524689 1340.467896 152.009125 2162.218018 162.967453 2100.625488 165.007141 9023.509766 168.102005 68901.398438 169.035721 142849.359375 169.060486 6692.020996 169.099167 1721.658813 169.105301 8395.822266 170.019669 1752.902588 170.032455 2703.083252 170.039154 9331.772461 183.018005 1719.519775 186.058762 27218.634766 186.075943 3224.845459 186.112808 589212.9375 186.130203 3938.52124 186.149109 11700.079102 187.057785 14957.344727 187.071457 29968.121094 187.1091 2232.537598 187.116119 67490.34375 187.152878 1231.789673 188.023026 1416.871216 188.035736 1608.380981 188.054474 3028.087646 188.074799 3351.799072 188.092117 2800.20874 188.103577 8541.201172 188.119415 1845.636719 188.128326 28943.513672 END IONS BEGIN IONS TITLE=CCMSLIB00016338918 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C6:0 (delta mass:98.0729) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCNC(=O)CCCCC INCHI=InChI=1S/C11H23NO/c1-3-5-7-9-11(13)12-10-8-6-4-2/h3-10H2,1-2H3,(H,12,13) INCHIAUX=SYXMMWUINGKUMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338918 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338918 SCANS=513 75.063934 3973.010742 79.054688 14952.533203 81.070374 55494.761719 82.073761 2564.31958 82.823883 1700.990234 83.049644 3570.206055 83.085907 19990.425781 84.081169 19405.75 85.028358 2158.62793 85.065231 10328.450195 86.060364 18052.796875 86.096756 24946.375 87.062843 1516.961914 87.100021 2141.553467 88.021973 18999.138672 88.076042 106716.164062 88.112457 160275.046875 89.07943 3706.232178 89.115746 8343.858398 90.947876 1682.696289 91.054588 11163.660156 93.07003 21806.675781 94.073769 2641.154785 95.060722 3229.12915 95.085838 32826.488281 96.089035 1553.133667 97.065002 1786.69397 97.101608 6719.016113 98.096664 18587.787109 99.044838 1945.110107 99.074219 1935.001343 99.080696 52211.449219 99.086472 4896.306641 100.075897 2177.416992 105.070122 9445.673828 105.935104 2025.988037 107.085655 19660.332031 108.089561 2061.691895 109.022942 1504.077637 109.101501 9908.195312 111.080505 8356.641602 112.08564 1615.634766 114.091797 1605.619141 116.107056 3461925.25 117.069878 3808.407227 117.11039 253204.65625 118.112465 2109.93335 119.085709 3376.676514 121.101196 10597.701172 122.10437 3349.012939 123.080521 15439.675781 123.116943 34028.703125 123.945473 2161.650635 125.095985 3905.663818 128.06691 1735.654053 130.046356 1945.336304 130.122421 85018.75 131.085449 18124.251953 131.125488 6434.926758 132.548019 1806.034668 133.101059 11124.295898 134.049362 1990.428589 137.05426 3311.748535 138.07962 2193.618896 139.076797 1583.198242 139.11142 2319.185547 141.056534 3643.870361 141.090393 2223.53418 142.121765 2645.17749 143.02179 1831.21521 144.138046 49542.277344 145.101013 17590.810547 145.141769 3144.189453 146.961487 3898.540039 148.064316 6653.61377 149.09581 2175.090088 149.132431 1742.656982 151.056641 2000.829346 151.075912 2612.539062 151.11145 2262.92627 155.072113 2209.134766 155.091614 1786.283081 157.069443 2714.115234 158.153 6856.962402 159.115341 3880.659668 161.089996 2250.019775 163.93988 7555.84082 167.090912 12538.109375 168.174332 6706.038086 169.121536 2101.365479 170.11734 3298.736816 170.152863 2404.391602 175.02774 3835.614014 176.09549 23181.068359 181.950958 6471.053223 185.099915 10480.023438 185.13205 3877.631104 186.184891 9585766.0 187.111237 16576.462891 187.148438 28865.292969 187.188232 1481509.625 188.148911 2218.32666 188.190918 34733.839844 189.042358 4062.975586 END IONS BEGIN IONS TITLE=CCMSLIB00016338919 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C6:0 (delta mass:98.073) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCNC(=O)CCCCC INCHI=InChI=1S/C11H23NO/c1-3-5-7-9-11(13)12-10-8-6-4-2/h3-10H2,1-2H3,(H,12,13) INCHIAUX=SYXMMWUINGKUMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338919 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338919 SCANS=514 53.944912 13607.374023 57.034088 18394.607422 57.070263 24340.0625 61.944824 45184.351562 67.054314 15419.855469 71.085793 670576.9375 74.060219 240352.171875 86.096512 19841.699219 88.075668 173217.21875 88.112106 462627.34375 98.096764 24586.998047 99.080292 122628.523438 105.033424 34924.6875 116.106949 4786022.0 130.122696 35294.152344 142.930283 16760.205078 144.138351 142819.984375 146.014587 16651.117188 186.185135 14760778.0 187.112076 43435.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016338920 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C6:0 (delta mass:98.0732) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCNC(=O)CCCCC INCHI=InChI=1S/C11H23NO/c1-3-5-7-9-11(13)12-10-8-6-4-2/h3-10H2,1-2H3,(H,12,13) INCHIAUX=SYXMMWUINGKUMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338920 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338920 SCANS=515 75.170433 1148.173462 75.182922 1230.183716 79.054741 40128.300781 80.057877 2186.706543 80.560493 1233.689331 81.034073 1232.433472 81.070396 108385.71875 81.756386 1076.931396 82.073631 3348.335205 83.04969 8222.116211 83.086021 18906.876953 84.044922 1483.930664 84.08168 1376.681763 84.08931 1518.74353 85.029099 5477.083984 85.065414 9469.474609 85.101547 1511.020874 86.060577 6039.80957 86.097015 7180.714844 88.022057 21748.902344 88.039665 1691.567505 88.076157 34262.507812 88.112549 77213.046875 88.382927 1100.507324 89.079475 1425.889038 89.115868 2085.924316 90.452126 1199.898071 91.054626 19772.650391 93.070221 33933.441406 94.07373 4970.564453 95.049438 3241.331543 95.085899 79594.023438 96.089424 5471.277832 97.065178 11940.03418 97.101517 11137.09082 98.096657 7194.931152 99.044502 3160.345703 99.080757 45463.472656 100.076012 2219.779053 100.083908 2038.496582 100.113052 1502.465454 101.023857 3097.844971 102.970551 1250.687134 103.055077 1464.38623 105.070206 34749.242188 105.93454 2181.450439 106.073532 2757.845459 107.049591 5450.105469 107.085884 27201.630859 108.033714 1803.1875 108.089272 5800.592773 109.065109 7647.976562 109.101349 16644.757812 110.03093 1379.061279 110.049011 1559.918213 111.038567 1631.280029 111.044914 1530.519897 111.080551 3074.840332 114.033371 2049.276855 116.031044 2874.56543 116.10717 986123.375 117.039078 1952.453979 117.069801 13804.665039 117.104469 3174.223877 117.110573 76485.960938 118.942383 1791.549683 119.054451 5599.336914 119.085556 12422.37207 120.033218 2105.665283 121.041023 6739.07666 121.101295 31267.669922 122.048965 1824.642456 122.104469 11663.979492 123.038391 2880.248779 123.080513 112138.617188 123.116936 18022.837891 123.945755 1866.002808 124.08403 6874.448242 125.03624 3135.222412 125.059952 1593.81897 125.09613 12529.025391 125.960976 1676.831787 126.051804 2955.097168 126.091171 2400.161377 127.040604 1627.148438 127.075562 5716.843262 128.048965 8805.969727 128.068024 5434.040527 128.107285 7189.589355 128.950729 1875.46521 129.038834 2992.243164 129.069931 6733.009766 130.046524 12326.875977 130.064728 2300.442871 130.073059 2240.245605 130.122589 61460.914062 131.072113 3274.477539 131.085526 32265.171875 131.125565 5162.716309 131.685562 1386.789429 132.051498 8801.724609 132.089554 3218.306152 133.064926 5634.87207 133.100998 12365.772461 134.048737 6363.712402 134.067261 2482.836914 135.057236 2986.326416 135.073883 2020.984619 135.116882 1694.987671 136.046219 2119.446777 136.064682 6012.398926 136.952789 2079.322266 137.054138 7807.052734 137.072113 11040.296875 138.079971 8006.741699 139.076355 2018.604492 139.111725 19892.982422 140.068878 1882.601929 140.106598 5271.248047 140.115204 8789.699219 141.023178 1526.286255 141.056519 31014.427734 141.068893 4686.458984 141.090836 19381.910156 141.558411 2706.493896 142.064468 1807.370117 142.084 2816.250732 142.122574 8612.643555 143.001785 1646.454834 143.054214 8937.570312 143.073807 2543.701416 143.085526 13712.921875 144.061646 5496.112793 144.079147 1793.954712 144.089081 6531.937012 144.101593 1596.908691 144.138077 28099.269531 145.06398 2748.087158 145.101166 26509.380859 145.141357 2001.555908 146.104797 1358.746582 146.960983 2092.131592 147.084778 2714.697754 148.064529 6049.872559 148.082748 11375.206055 149.07251 2462.809326 149.095657 9730.331055 150.061966 18084.398438 150.099716 5547.519043 151.075745 30444.091797 151.11171 2108.659912 153.090179 2332.093506 154.101456 1919.510986 155.037308 1957.242188 155.072433 8013.485352 155.090652 7583.634766 155.571854 1435.628174 157.017105 2498.520264 157.069672 7049.928711 157.087982 8515.154297 157.100784 5069.780762 158.085266 6859.882812 158.154037 5861.097168 159.032303 3031.832275 159.080383 6707.497559 159.101883 4920.253906 159.11676 11106.898438 161.012024 8094.685547 161.089813 11743.282227 162.098175 7564.66748 163.105133 17019.041016 163.94017 6205.0 164.077744 10264.18457 164.093597 1261.596924 167.03685 1778.532959 167.090378 53751.980469 167.104874 3909.924072 167.59227 7116.177246 168.17424 1950.078369 169.085876 9249.182617 169.101562 2880.256348 170.094986 2638.23877 170.117783 15106.693359 170.15387 7700.63916 171.032791 8897.575195 171.103073 2537.393555 172.111115 5955.303223 175.028503 9928.913086 175.064606 2717.099609 176.095673 139946.21875 176.597244 19706.451172 178.597885 2108.068359 180.110397 1602.343872 181.950775 2240.689453 183.033859 1882.807739 185.048843 2988.181152 185.101532 40912.628906 185.11731 6563.922363 185.131744 25697.476562 185.602921 5957.009277 186.185074 4051362.75 187.061691 1884.654785 187.074402 4573.17627 187.084885 3412.511719 187.111862 29219.898438 187.127808 8316.337891 187.148712 68118.421875 187.188492 601893.25 187.603256 3019.55249 188.106567 3197.818848 188.151031 3129.271729 188.19165 14462.775391 189.042816 5472.408691 189.079956 9719.891602 199.065079 3078.216797 203.05864 5848.277344 207.089462 1701.788208 END IONS BEGIN IONS TITLE=CCMSLIB00016338921 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C6:0 (delta mass:98.0732) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCNC(=O)CCCCC INCHI=InChI=1S/C11H23NO/c1-3-5-7-9-11(13)12-10-8-6-4-2/h3-10H2,1-2H3,(H,12,13) INCHIAUX=SYXMMWUINGKUMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338921 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338921 SCANS=516 79.054176 4312.180176 81.069939 29648.679688 82.073181 2615.67627 83.049004 5306.880371 83.085663 6307.991211 84.044189 2451.233887 85.028191 3090.068115 85.064819 5019.433105 85.10154 5331.825684 86.060143 27730.054688 86.096474 6470.182129 86.327812 2961.07373 88.075775 179038.84375 88.112152 326800.875 93.069962 5595.137695 94.073547 3241.780518 95.085869 4732.943848 96.088936 2621.128662 97.064957 8530.074219 97.101616 3481.74292 98.096481 75685.0 99.044174 3498.765869 99.073929 4588.687012 99.08049 94779.921875 100.075737 5974.490234 102.091316 12700.183594 105.070076 3388.013184 105.841995 2657.150635 107.085396 12695.927734 108.088661 8698.745117 109.065193 2447.902344 109.101082 10995.898438 111.081146 4354.677734 112.083961 2934.994385 112.1119 3412.521729 114.091515 4355.153809 116.106995 3171085.75 121.966606 3686.696289 122.104912 6222.324219 123.116508 18504.072266 125.060326 3726.052979 126.05468 5328.188965 127.038124 4127.209961 129.070755 4358.946777 129.090332 2629.870605 130.07341 20162.525391 130.123001 27102.570312 133.101471 4561.914062 140.116058 3290.109375 141.070175 3626.137451 142.073715 9572.769531 142.121262 5065.727539 143.072479 9306.75 143.083069 3803.205566 144.089203 4003.446777 144.138443 60150.058594 145.064468 5729.311523 150.098938 3061.518555 150.136993 2835.385986 151.112396 5234.459473 152.054947 6877.632812 152.077591 9281.320312 158.069687 6789.981934 158.094772 13350.821289 158.153732 16900.84375 163.562363 3401.883057 171.081375 3543.410645 186.06517 47881.195312 186.090485 77421.484375 186.185257 11515951.0 END IONS BEGIN IONS TITLE=CCMSLIB00016338922 PEPMASS=186.186 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C6:0 (delta mass:98.0734) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCNC(=O)CCCCC INCHI=InChI=1S/C11H23NO/c1-3-5-7-9-11(13)12-10-8-6-4-2/h3-10H2,1-2H3,(H,12,13) INCHIAUX=SYXMMWUINGKUMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338922 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338922 SCANS=517 77.599617 1783.919922 78.491478 1528.699951 84.96032 6543.461914 88.076675 3195.665039 88.112587 5625.193848 99.080742 2635.039062 100.967514 3141.766113 102.371071 1769.498169 114.957062 2795.089844 115.954124 4126.638184 116.107368 81050.960938 116.961426 1831.194336 116.972809 2111.956543 117.980438 2107.22876 118.983963 2380.771973 128.402176 1742.151855 130.122665 6084.53125 132.957108 1753.414917 144.138733 1885.343018 186.091812 2403.522705 186.185394 301247.4375 186.221344 6460.915039 196.280228 1729.338379 END IONS BEGIN IONS TITLE=CCMSLIB00016338923 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylcadaverine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCCNC(C)=O INCHI=InChI=1S/C9H18N2O2/c1-8(12)10-6-4-3-5-7-11-9(2)13/h3-7H2,1-2H3,(H,10,12)(H,11,13) INCHIAUX=FQKKPLXFGDCBJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338923 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338923 SCANS=518 51.273777 1146.476807 55.934807 36817.019531 55.937252 2273.33252 57.033703 2117.256348 60.044762 29452.298828 69.070099 33670.488281 70.065414 5888.17627 71.929604 2286.205811 72.044563 114527.0625 72.081055 3174.693115 72.937424 1577.784424 73.945175 5189.672852 80.830757 1179.424194 83.049217 2139.650635 84.044586 2297.115234 85.028481 5624.347168 86.096413 945032.6875 87.09964 18148.443359 88.021484 3195.612061 88.968277 3346.042969 90.947571 24526.640625 91.95536 2934.612305 98.059753 1677.738037 99.672333 1308.912109 103.123169 10075.665039 105.934631 21956.306641 107.950493 3208.170654 108.958145 2828.425293 109.064438 2492.411621 113.963661 8105.124023 114.091187 23885.800781 116.951904 1689.0354 118.942383 7957.643066 118.967247 2879.224365 119.975159 6348.013184 123.08075 1981.992432 123.945312 29553.375 125.059082 1611.63855 125.107391 3094.380371 125.961082 6098.541016 126.054573 2783.967529 126.091309 22518.992188 126.110672 13045.915039 127.074799 2410.47168 127.085831 1532.526978 127.09465 44631.421875 127.122849 5593.435059 128.106827 1210030.625 128.950516 21337.097656 129.11026 40858.8125 131.117752 15591.666016 131.974014 2414.721436 135.94545 12159.607422 136.953049 10598.186523 139.998947 1375.845825 141.958649 1689.452515 144.121216 5864.530273 145.133392 1433326.125 146.137131 41442.265625 146.96138 18554.275391 151.075058 1723.529663 153.955856 8801.049805 159.969269 2833.333008 163.940063 38897.097656 163.964417 1868.570435 164.942688 2136.999512 169.085846 5898.759766 169.133408 40670.367188 170.063217 10736.867188 173.899124 1425.972656 181.950623 36926.785156 186.115234 1578.229736 186.131424 6744.78125 186.956802 1519.22937 187.058914 1951.963501 187.094879 22255.447266 187.143906 331120.15625 188.147202 17364.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016338924 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylcadaverine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCCNC(C)=O INCHI=InChI=1S/C9H18N2O2/c1-8(12)10-6-4-3-5-7-11-9(2)13/h3-7H2,1-2H3,(H,10,12)(H,11,13) INCHIAUX=FQKKPLXFGDCBJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338924 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338924 SCANS=519 60.044777 884989.5 68.133926 42300.367188 69.070152 906215.6875 72.044609 3742354.5 72.080971 738320.875 81.115936 46368.964844 83.786507 46646.21875 86.060165 63071.304688 86.096458 27949140.0 87.099686 766455.75 91.54863 48863.714844 97.067566 43187.476562 98.059929 113054.328125 99.063637 102611.914062 99.085396 51293.140625 100.075645 117208.703125 101.078911 60915.351562 103.123116 223151.546875 113.106804 185562.0 114.091309 3023294.75 125.107201 328297.75 126.091362 1042749.6875 126.111015 618217.6875 127.094772 2508440.25 127.122932 288135.28125 128.106903 37148044.0 129.110291 1552161.625 131.117752 1910894.375 144.121277 322201.75 145.133484 42660568.0 146.137177 1572685.125 169.133713 1205248.375 186.131882 462571.0625 186.147797 54914.410156 187.144073 9145902.0 188.147552 540310.875 END IONS BEGIN IONS TITLE=CCMSLIB00016338925 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylcadaverine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCCNC(C)=O INCHI=InChI=1S/C9H18N2O2/c1-8(12)10-6-4-3-5-7-11-9(2)13/h3-7H2,1-2H3,(H,10,12)(H,11,13) INCHIAUX=FQKKPLXFGDCBJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338925 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338925 SCANS=520 53.949215 2603.546387 55.054729 19835.984375 55.934948 4676.556152 56.049866 26549.546875 56.965199 153900.5 57.033909 38220.769531 58.065613 24139.630859 59.045692 2445.793701 59.049545 35612.664062 60.044769 134054.1875 60.055935 6722.954102 60.958103 4119.820312 61.010994 3321.645264 61.028805 56376.503906 68.049889 6052.067383 69.033783 22270.490234 69.070107 111244.0 70.065323 59471.398438 71.049355 14195.397461 72.044586 352375.59375 72.080994 186014.171875 73.028259 5380.888672 74.060326 7837.724609 75.044273 4361.490234 78.154739 3244.258545 80.049606 5868.208008 81.03318 7775.368652 82.06501 7281.040039 83.049202 24577.294922 83.085533 3911.316406 84.044441 702160.875 84.080833 78832.234375 84.959801 17468.400391 84.996193 5291.243652 85.028412 179483.28125 85.047829 16126.014648 85.064613 3750.368164 86.060051 21792.332031 86.096436 2762940.25 86.992599 6557.862305 87.044014 65583.273438 87.094383 7223.57373 87.099625 78661.726562 95.049026 6432.806641 95.317184 6343.035156 96.044159 46533.082031 96.080635 5312.456543 97.028198 48700.125 98.059975 60501.410156 98.096252 8111.663086 98.494408 3575.306396 98.97493 7394.946777 99.043938 4651.850586 100.03891 7758.875488 100.075623 126416.539062 100.990715 13649.071289 101.059715 6566.241699 102.054871 16245.057617 103.006721 52981.46875 103.039307 4181.129395 103.122879 21469.486328 104.030403 4738.236328 105.003235 17918.548828 108.044052 5581.219238 109.02816 4677.029297 110.023033 4018.147217 110.059959 14849.609375 111.043861 26032.089844 112.039322 6704.117676 112.111938 13988.362305 112.990906 47365.402344 113.035614 6750.700684 113.963364 8557.555664 114.024048 4104.101562 114.054901 23005.119141 114.091309 97698.046875 114.102539 32116.851562 114.127769 5423.962891 115.006561 41956.117188 116.070389 17389.738281 116.984688 4334.785156 117.102089 21509.527344 118.086029 4528.795898 118.967514 4337.678223 119.975143 5190.572266 121.017036 28136.029297 121.064758 24209.830078 123.044174 15326.25 124.039108 15238.90332 124.075661 21418.046875 124.111839 5682.213867 126.044586 16970.316406 126.054878 483206.40625 126.09127 14569.001953 127.038811 17965.896484 127.058693 37321.785156 127.122879 36020.480469 128.070389 34402.21875 128.106888 3496771.5 128.95076 5432.536621 128.985291 7813.651367 129.054535 22768.066406 129.102127 25432.439453 129.110382 164309.828125 130.086502 26135.197266 131.001602 31392.015625 131.059769 80805.273438 131.117706 46348.699219 131.533508 3864.094482 131.56102 18211.759766 133.017563 40372.535156 133.034134 4971.289551 138.054291 5509.635742 138.225647 3848.451172 140.071182 67273.90625 140.143188 6517.693359 140.239853 3431.56958 141.07431 26498.236328 141.102097 14502.851562 141.14711 3879.585205 142.085541 24977.591797 142.122574 93697.429688 142.15892 5206.592773 143.002396 4031.7229 144.065384 41544.785156 145.033997 4478.694824 145.133469 3890545.75 146.08107 22899.074219 146.137131 190905.578125 146.995865 8864.288086 147.113113 13671.181641 149.012512 7798.914062 152.069641 5764.583984 153.030975 5089.301758 158.996597 15516.125977 159.032639 29407.171875 161.012466 4326.265137 163.940079 5316.408691 164.983826 17161.851562 165.006699 13901.365234 168.065247 19280.533203 169.046982 8079.802734 169.133331 102804.664062 170.05542 7511.884277 170.081284 22327.568359 170.116867 13364.823242 170.128983 7954.603516 171.149094 92003.453125 175.02713 7462.779297 177.006744 22971.308594 177.042099 4353.249512 186.075439 7326.907715 186.112549 5846.571777 186.148438 29597.873047 187.057648 420801.71875 187.093826 194188.765625 187.143692 729586.0 188.022644 4191.256348 188.060303 25380.224609 188.091476 223179.109375 188.127609 26616.447266 188.147034 49192.058594 188.175552 92425.671875 203.024643 3728.019287 END IONS BEGIN IONS TITLE=CCMSLIB00016338926 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylcadaverine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCCNC(C)=O INCHI=InChI=1S/C9H18N2O2/c1-8(12)10-6-4-3-5-7-11-9(2)13/h3-7H2,1-2H3,(H,10,12)(H,11,13) INCHIAUX=FQKKPLXFGDCBJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338926 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338926 SCANS=521 50.128864 11351.085938 52.87151 11332.472656 53.278931 10853.766602 55.054703 24096.033203 56.050076 12909.542969 56.965267 80789.867188 57.033924 229081.328125 57.036301 15054.442383 57.226292 11313.217773 58.065598 78198.664062 60.044838 276846.15625 69.070137 287478.28125 70.06546 60820.445312 72.041359 13508.564453 72.04464 1336296.75 72.081032 2411164.5 72.937347 24996.470703 73.047867 21864.509766 73.084282 20997.314453 74.060448 16396.722656 74.628357 11659.961914 81.069847 52761.902344 83.049339 13499.189453 84.044357 33112.753906 84.080917 92769.140625 84.959801 30256.814453 86.060196 185098.453125 86.096504 8218228.5 86.992653 30560.109375 87.094254 22898.900391 87.099724 270279.28125 94.510208 13804.381836 97.99144 25945.472656 100.075584 620016.4375 102.191856 14533.943359 103.123047 75345.398438 105.003387 23854.132812 106.35611 13562.660156 112.112167 82469.054688 113.107208 410054.125 113.963448 34202.207031 114.091347 6768307.5 115.08741 21121.398438 115.094696 264015.1875 116.071007 13325.672852 117.101875 85360.695312 118.359291 12845.69043 126.055252 76359.8125 127.122894 210404.328125 128.106964 13211774.0 129.101593 27712.333984 129.110367 655286.0625 131.117859 4913982.5 132.121292 177092.984375 133.562317 68480.984375 140.144043 19278.460938 141.559113 17386.626953 142.122482 23050.917969 142.158875 14682.490234 142.567719 54354.167969 144.06543 18382.414062 145.133545 13679864.0 146.081085 61100.140625 146.126617 24549.318359 146.1371 667786.6875 151.075638 14936.378906 155.557602 29121.09375 164.562973 125608.195312 169.133667 351428.1875 171.149094 543838.0625 173.56868 19608.917969 186.148727 27074.115234 187.0952 112302.15625 187.144028 3445047.25 188.03746 121864.398438 188.070328 22881.917969 188.148941 242283.21875 188.175827 544617.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016338927 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylcadaverine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCCNC(C)=O INCHI=InChI=1S/C9H18N2O2/c1-8(12)10-6-4-3-5-7-11-9(2)13/h3-7H2,1-2H3,(H,10,12)(H,11,13) INCHIAUX=FQKKPLXFGDCBJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338927 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338927 SCANS=522 55.054642 9688.729492 56.049957 17268.173828 56.965229 41670.9375 57.033966 11625.599609 57.070385 75076.304688 59.361378 9888.567383 60.044777 221018.171875 67.05481 37913.734375 69.070122 362442.21875 70.065399 166270.265625 72.044594 652729.0 72.081017 315981.0 72.085136 13018.81543 72.937622 11528.270508 74.060379 12538.555664 80.676437 9197.40332 82.065315 11585.859375 84.04454 54362.726562 84.080818 451786.03125 84.959778 95342.8125 85.028549 12130.211914 85.064804 21481.128906 85.084099 12896.454102 86.096451 6758301.0 87.055031 16787.533203 87.094437 22104.978516 87.099701 213501.109375 88.039185 120578.65625 88.536255 10871.736328 90.947128 9810.44043 91.054115 21668.275391 95.085701 10756.71582 98.096367 25782.580078 100.07563 85611.945312 101.059715 11445.552734 101.107552 13346.583008 103.122757 60467.035156 109.101173 18064.125 112.112198 42641.472656 113.107239 43684.453125 113.963715 41978.84375 114.091339 621162.75 115.054199 25510.710938 116.070602 48489.355469 117.069748 88339.601562 118.065041 1527875.25 123.08078 11481.493164 125.059471 24118.193359 126.055054 55391.820312 126.389771 10097.963867 127.122742 44529.234375 128.106918 7102250.0 129.102051 248622.4375 129.110443 313830.90625 130.086288 256724.96875 131.090088 14228.424805 131.117767 378263.375 132.080338 11424.500977 139.086914 14112.081055 140.069763 10963.8125 140.1436 18998.546875 142.065201 128771.679688 142.086319 17622.564453 142.122513 52274.007812 143.073029 145308.234375 144.044067 43306.246094 144.080734 1224396.375 145.133499 8125333.0 146.059967 6491218.5 146.137344 353615.5625 147.112885 224554.65625 160.075867 74168.820312 163.940033 12359.826172 167.080872 15909.474609 169.133499 257523.734375 170.059891 471184.8125 170.117126 19566.599609 170.153946 104609.492188 171.148636 115938.070312 175.118759 14998.874023 186.148804 22717.623047 187.058792 95041.640625 187.075333 24766.564453 187.093796 214826.578125 187.107986 28491.039062 187.143951 1749862.125 188.070541 1808696.625 188.147156 119086.054688 188.175629 108835.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016338928 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylcadaverine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCCNC(C)=O INCHI=InChI=1S/C9H18N2O2/c1-8(12)10-6-4-3-5-7-11-9(2)13/h3-7H2,1-2H3,(H,10,12)(H,11,13) INCHIAUX=FQKKPLXFGDCBJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338928 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338928 SCANS=523 51.678104 807.505066 55.05484 3957.597412 55.934887 34626.238281 56.049988 1442.483521 56.965454 6244.06543 57.034084 2242.845215 58.065788 1362.061768 60.045002 2546.118408 62.060532 7486.522461 67.054512 7845.991211 69.034088 1019.607361 69.07016 10299.107422 70.065605 4876.375977 70.779068 806.780273 71.0495 1338.867798 71.189201 831.572144 71.929787 1941.856689 72.044662 15407.917969 72.081055 15023.685547 72.937599 5118.720215 73.945282 2230.363525 74.060509 1398.994995 74.953186 1574.684204 79.054474 1719.749512 80.049858 5246.537109 81.070297 4591.381836 83.0494 1325.122803 83.085762 4057.685547 84.044647 4806.226074 84.081161 5629.913574 84.358284 918.547485 84.959984 2024.67627 85.028809 996.600586 85.064728 1561.018433 86.060211 1725.657593 86.096558 132201.765625 87.100212 4291.32666 88.021492 9958.833008 88.039345 1905.358765 88.07621 1444.456909 88.968834 2004.975708 89.940147 1346.912964 90.947723 17003.771484 91.053909 976.095398 91.955505 1686.895386 93.070213 1232.64917 95.049332 1481.90564 95.0858 2546.499756 97.064545 1324.613037 97.99202 1054.98584 98.09668 1328.457642 99.044212 1238.258301 99.080383 2144.44043 100.075813 1518.603394 100.112015 1164.863892 105.069595 937.745605 105.934799 16121.810547 107.085762 1994.23877 107.950264 1551.126465 108.958435 1888.260254 109.028206 1008.831238 109.06472 2000.665283 109.101242 18604.873047 111.080795 1748.164795 112.075951 2329.705322 113.107697 2105.917725 113.96389 7926.38916 114.037277 4436.306641 114.0914 33423.863281 114.098808 1586.52771 116.070274 1888.040039 116.951958 4494.818359 118.065163 5889.172852 118.942627 6264.540527 118.967529 5692.04834 118.975609 1001.528809 119.975395 10134.326172 123.080345 2445.984131 123.945457 24213.808594 124.075981 1395.962036 124.112335 1738.93811 125.096207 1789.43811 125.961021 2216.185303 126.054832 1877.857666 126.0914 4521.135254 127.039497 2099.051514 127.075356 4756.604004 127.094925 4850.487305 127.122749 1249.234863 128.070435 4183.914062 128.107071 193172.4375 128.950882 21158.945312 129.11026 5094.198242 130.086639 2244.122803 131.118011 26866.716797 131.974136 1712.947144 135.945541 11470.674805 136.953033 4519.050781 140.053558 1067.463257 140.069473 1022.282898 141.091492 1773.900269 141.959091 1656.052368 142.032288 44118.628906 142.049591 1284.437744 142.068542 1210.837402 142.086945 2479.63501 142.122452 4100.37793 144.080658 7914.28125 144.10173 1231.265137 145.133652 211308.890625 146.06012 46391.46875 146.137344 9352.821289 146.961258 14098.859375 147.11261 1246.741577 152.107376 5532.031738 153.090698 5248.195312 153.9561 7756.96582 159.96907 1979.927612 160.076065 1586.216919 163.940414 27530.517578 163.965118 1182.106445 164.941116 1574.414917 169.048828 1333.436035 169.133469 6494.523438 170.063568 29045.558594 170.117386 15413.560547 181.950775 18135.023438 186.148193 1866.089233 186.185074 16488.291016 187.028259 10182.746094 187.086914 5225.876465 187.126221 6145.479492 187.14415 63170.316406 187.188782 2547.912842 188.037949 11871.269531 188.070328 15858.544922 188.091843 1155.640747 188.128143 5419.959473 188.145554 1448.378784 205.038635 7889.871582 END IONS BEGIN IONS TITLE=CCMSLIB00016338929 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylcadaverine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCCNC(C)=O INCHI=InChI=1S/C9H18N2O2/c1-8(12)10-6-4-3-5-7-11-9(2)13/h3-7H2,1-2H3,(H,10,12)(H,11,13) INCHIAUX=FQKKPLXFGDCBJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338929 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338929 SCANS=524 50.908108 825.097229 53.039093 863.645508 54.935249 865.829285 55.018307 3385.756104 55.054672 2183.032959 55.617035 697.272583 55.934856 6669.825684 56.307373 768.371521 56.434471 982.887634 57.033924 964.941711 57.202705 745.586243 59.049641 900.00592 60.044849 5671.305664 60.07238 726.84552 62.280277 756.505676 63.359047 784.52179 64.756783 801.928833 66.860168 788.722595 67.054565 4991.632324 69.033714 2370.722412 69.070137 7032.851562 69.812019 881.746155 70.065331 3633.76416 71.049347 4227.382324 71.060905 761.263 72.044609 8056.333008 72.081039 8744.022461 72.937393 1433.015869 75.055473 4014.911133 78.131683 811.920044 79.054359 6166.144043 80.049507 912.333679 80.057693 891.995422 81.033661 1753.818848 81.06768 1435.914062 81.069977 22874.875 82.000168 887.863647 82.07312 939.991882 83.049248 5620.69873 83.085495 2223.351074 84.044403 4472.827637 84.080765 1123.513062 85.028458 6514.128906 85.064812 5284.911133 86.060013 2149.12915 86.067879 1211.148926 86.096474 97914.960938 87.043892 2181.636475 87.099686 2886.877686 88.039314 33058.421875 88.968246 1119.069946 90.055031 990.261536 90.947517 2297.338135 91.054344 1513.541748 91.112 922.245361 93.069786 3771.012451 94.285599 909.727966 95.049057 5130.730957 95.085533 13009.446289 96.088913 942.038818 97.028419 1182.035034 97.064796 10256.141602 98.059998 1944.938477 98.06794 1120.850342 99.007439 1358.824707 99.026184 944.183838 99.044098 4704.679688 99.080444 5416.02002 100.075706 4889.998535 100.112083 9327.24707 101.059647 3293.832764 102.369972 921.771484 103.122932 1090.249023 105.069855 2769.599854 105.934921 8197.801758 106.400574 909.464661 106.719604 953.696838 107.049026 3219.37085 107.072906 1188.593506 107.085541 3921.898438 109.028694 1368.606323 109.064911 12860.353516 109.075798 1052.22583 109.101349 7507.975098 110.0681 2963.03125 111.044136 6564.414062 111.080536 7571.568359 112.075699 2357.588867 113.059731 4954.519531 113.071037 1725.640503 113.096138 1769.185303 113.963692 2952.209717 114.055008 1478.324585 114.091484 5970.382812 115.039261 1326.154419 115.050179 1619.22168 116.070656 3919.813965 116.951675 3024.217529 117.102455 1145.680908 117.959373 1139.355957 118.942688 2040.98999 118.967415 2766.759277 119.975311 4973.311035 121.064796 1437.466919 121.972664 1310.36377 123.044113 3131.596924 123.080574 14682.884766 123.94558 3194.642822 124.075966 1107.89624 124.083801 1349.579834 125.059898 12427.433594 125.096138 3862.980713 126.054916 2099.286865 126.091331 2689.993652 127.039009 2371.627441 127.075439 7186.351074 127.094765 2079.197266 128.070679 3764.279297 128.078644 1493.023438 128.107208 90897.101562 128.111206 988.725464 128.112259 983.623352 128.951065 5443.380371 129.054718 3744.097656 129.110382 8884.779297 130.050171 1218.127075 132.089462 1207.445068 132.102158 15409.949219 133.064972 2110.75415 135.044159 1660.392944 135.94548 3929.191406 136.953506 1341.603271 139.075439 1379.577393 140.052826 1591.536499 140.071075 2021.118286 140.1436 3435.991211 141.054886 7377.227539 141.066086 3730.974365 141.073898 1858.751099 141.091293 21925.886719 142.032379 13112.688477 142.075928 2381.947998 142.086426 15205.53125 142.094666 1692.345947 142.12265 2858.700928 142.577621 1277.616211 143.070389 2793.592529 143.086029 1241.288086 143.118088 11328.979492 143.766098 1180.945557 145.133743 115442.289062 145.138733 1573.720337 145.954666 1143.567261 146.117416 2842.965576 146.131134 1561.155396 146.136902 9963.748047 151.039078 5687.208984 151.075363 9971.660156 152.05249 1433.495239 152.078857 2690.939941 152.107071 3462.368652 153.054749 7467.036133 153.091003 5663.191406 163.94014 8660.87207 163.965164 1205.18335 168.101944 1130.724243 168.109909 1139.47937 169.049561 6078.922363 169.08577 13554.341797 169.133621 3388.375977 170.063477 22240.621094 170.081039 3480.128418 170.088547 1020.438843 170.117462 7550.325195 170.154053 1306.220337 170.913834 1215.865723 171.065796 1969.845947 171.101318 1494.960815 171.149292 1396.236572 181.951172 1789.161133 186.112732 1928.504761 186.149155 7693.620605 187.059921 1487.901855 187.086899 1717.999268 187.096436 4096.815918 187.108139 1972.665405 187.122971 1936.562622 187.14444 27815.886719 187.15213 1289.293823 187.18042 2039.75 188.037598 4094.888916 188.062164 1941.175537 188.07077 51849.050781 188.080811 1386.583618 188.083252 1399.20166 188.091827 7627.297852 188.107132 6857.682129 188.128235 5929.560547 188.147278 2546.050049 188.164627 3778.34668 188.176392 1926.831299 189.074158 4480.270508 189.102478 3851.752197 END IONS BEGIN IONS TITLE=CCMSLIB00016338930 PEPMASS=187.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylcadaverine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCCNC(C)=O INCHI=InChI=1S/C9H18N2O2/c1-8(12)10-6-4-3-5-7-11-9(2)13/h3-7H2,1-2H3,(H,10,12)(H,11,13) INCHIAUX=FQKKPLXFGDCBJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338930 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338930 SCANS=525 55.018333 1446.556519 55.054726 17826.976562 55.934872 8141.625 56.050003 21800.244141 56.965363 2770.104492 57.033916 4304.404297 57.057575 964.839905 58.065632 9477.298828 59.049519 1294.235596 59.774635 1080.365234 60.044735 12219.914062 60.056042 5588.957031 60.081173 8322.866211 61.011024 2835.2854 61.028839 1411.130981 67.054634 2799.218994 68.049637 1870.460083 68.982529 4374.994629 69.033791 5775.741699 69.070236 38755.242188 70.02916 6086.849609 70.065475 65990.453125 70.073547 1334.110962 71.049713 1217.373901 71.068733 2218.342041 72.044815 5108.120605 72.081085 369914.5 73.028793 5692.246094 73.084404 2952.998047 74.023994 2113.243896 74.060371 25748.150391 74.071472 1848.817749 74.096825 2263.522461 75.044464 1235.769775 75.055527 72788.625 76.039497 2699.446777 79.054359 1346.004395 81.033646 4886.73877 81.069778 1687.343018 82.065315 6203.410156 83.049324 5189.411621 83.060493 1450.314819 83.085663 2614.107666 84.044533 68267.703125 84.08091 221634.90625 84.959915 6762.317383 85.028419 10814.499023 85.039787 5719.734863 85.048004 4927.404785 85.065071 2368.244141 85.08432 9855.574219 86.06015 12716.163086 86.096527 1037070.875 86.992699 18051.089844 87.044121 2180.205322 87.055389 3042.592529 87.099617 16821.613281 87.993706 2802.746826 88.021706 22407.957031 88.039345 12250.975586 88.968636 1091.323364 89.601509 1241.391479 90.947716 4646.604004 91.955482 1868.785767 94.065041 1286.236938 95.048859 2818.158936 95.060539 5100.681152 95.085823 1291.520996 96.044441 2626.381104 96.081192 1455.737305 97.028435 4940.804199 97.065048 2228.886475 98.02359 2193.636963 98.060196 7796.828125 98.096359 2118.888916 99.044418 4527.59082 99.055809 1913.007812 100.039597 2291.42627 100.075737 153833.703125 100.990997 5413.314941 101.059967 4964.59375 101.071144 11862.161133 101.076759 1213.808105 101.107468 8762.089844 102.055244 8636.53125 103.646385 1195.450317 104.053139 4921.045898 104.107277 2319.327881 105.003418 86868.984375 105.070068 1417.987793 105.935165 5866.450195 106.004051 12062.084961 106.214836 1114.290283 107.000984 11609.335938 107.049347 2127.047119 107.599304 1205.560059 108.04451 1688.513306 108.072433 1087.715942 108.570984 1633.86731 108.958679 1508.932007 109.028633 1561.37561 109.064476 1424.582153 109.076157 6092.757324 110.01545 1163.056152 110.023636 4615.021484 110.059921 2854.828857 110.071579 24505.632812 111.044357 5656.846191 111.091766 1971.049927 112.039268 1555.308472 112.075706 6998.221191 112.086899 2434.832764 112.11203 1829.490356 113.000023 29861.142578 113.071175 2095.78418 113.107437 13017.959961 113.96357 1351.312744 114.038139 1842.613281 114.055008 4969.689453 114.066399 32915.664062 114.09156 20648.755859 114.971817 1275.635376 115.039284 1808.05127 115.050613 2166.362793 115.086601 7022.54541 116.070786 93381.742188 117.074219 6352.462402 117.102234 31949.900391 118.033928 1618.537964 118.06501 1127.821167 118.086327 36343.667969 118.967628 1864.836914 119.002007 5568.336426 119.019409 2960.164795 119.975296 6429.508301 120.081039 26631.896484 121.084351 1638.358643 122.012947 1073.341309 122.060974 2013.393066 123.013931 24521.498047 123.043945 2803.276611 123.080475 1851.895752 123.945541 6957.595215 124.039352 2643.914795 124.076096 7049.463379 125.010994 2009.632202 125.060257 1194.344238 125.070541 1426.619019 126.055222 12758.039062 126.091553 39796.792969 127.037865 5690.381348 127.0504 2667.977295 127.059097 1431.193359 127.086693 6700.894043 127.123177 8257.988281 128.070953 53260.101562 128.107269 36355.410156 128.950974 6055.068359 129.056076 2224.837891 129.065842 2164.895264 129.102448 135707.25 130.050507 9479.431641 130.086548 130685.5625 130.106567 5402.635254 131.089615 6000.213867 131.117905 2559.639648 132.102173 582048.0625 132.95903 1627.488647 134.974045 1890.190918 135.944748 1358.500854 136.037048 1618.349976 136.075928 1664.746826 136.086121 1335.847168 136.953293 1877.218018 138.055008 6458.598633 138.091446 1781.784424 138.541031 2255.135742 139.086868 5052.666504 140.060379 2398.702148 140.070969 34353.6875 140.081558 2849.056396 140.143555 6120.820801 141.039963 1645.439209 141.066147 7029.871094 141.07486 5300.209473 141.102509 26418.546875 142.034729 1959.248169 142.05069 8560.820312 142.069687 2019.469849 142.086563 41408.84375 142.122711 21545.617188 142.602386 1694.898071 143.118134 577073.25 144.065659 2603.390381 144.102341 13088.170898 145.034409 5010.178223 145.060898 1853.417847 145.133713 35428.0 146.081512 2272.388428 146.137604 2596.834229 146.950165 1332.420532 146.961685 6415.529297 147.113052 89564.242188 147.54599 2135.908936 148.116714 5379.540527 150.054428 1629.494263 151.086639 1510.785889 152.070648 4683.811035 153.102509 1870.716919 153.955383 2250.893555 154.085434 1457.460571 156.077484 2017.136963 157.097122 2322.36499 159.050049 5711.443359 159.112198 2454.167969 161.029709 2796.865967 161.128342 9081.135742 163.940628 11861.469727 163.963531 1375.47229 164.984161 4805.381348 165.077026 1419.128296 166.073502 1498.36084 166.08609 9856.305664 168.065857 8994.706055 169.0345 10597.889648 169.060181 1640.909668 169.085297 1445.824219 169.097412 12423.373047 169.133209 2449.124756 170.08075 14786.238281 170.117828 7980.005859 171.112808 21293.330078 171.149185 78763.664062 172.096054 9301.714844 172.152054 2052.872559 173.030228 1777.811523 175.119415 6960.070801 179.023285 2645.403809 181.951233 6142.40625 183.113129 6724.512207 184.012436 6564.388672 186.088013 4525.628906 186.124557 10657.835938 186.149338 5703.63916 186.184952 1933.646118 187.045288 27764.326172 187.072144 4370.612305 187.108032 35372.589844 187.126266 11877.883789 187.143234 36494.652344 187.180832 7392.961914 188.036606 17207.162109 188.073242 5048.444824 188.092072 33011.082031 188.108154 2330.625 188.128418 8004.545898 188.147339 4520.34082 188.176041 75734.023438 189.040802 4016.337646 189.123611 62753.769531 189.15979 12116.394531 189.176926 3080.541016 197.034042 1723.521362 205.055771 12201.969727 226.119812 1498.975464 239.149521 2379.841064 246.18071 1334.653198 258.143524 2512.426514 260.19635 7866.235352 274.185974 2275.05542 END IONS BEGIN IONS TITLE=CCMSLIB00016338931 PEPMASS=187.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylcadaverine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCCNC(C)=O INCHI=InChI=1S/C9H18N2O2/c1-8(12)10-6-4-3-5-7-11-9(2)13/h3-7H2,1-2H3,(H,10,12)(H,11,13) INCHIAUX=FQKKPLXFGDCBJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338931 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338931 SCANS=526 51.73658 856.561584 52.50378 927.568115 54.815994 837.037415 55.018368 4667.849121 55.054695 3456.820557 55.725212 902.391418 55.934895 6068.314453 56.049973 2044.228394 57.034027 3299.214355 57.070358 29519.347656 57.071796 1338.664062 57.25045 882.042908 58.065575 2218.770264 58.073692 1431.712524 60.044819 13332.613281 60.346954 960.880493 63.481228 923.536011 64.926781 1178.322876 67.054558 7665.325195 68.049744 1878.53064 69.033813 4861.988281 69.070175 15116.801758 70.065414 10455.384766 71.049438 6889.728027 72.04467 27137.275391 72.046585 1668.764771 72.081047 26766.248047 72.937401 2002.567871 73.02874 1817.975952 73.945236 1366.673828 74.060356 1430.167725 75.055595 3259.415527 77.55265 978.062744 78.153183 1323.369629 78.472527 1031.831909 79.054443 6998.800781 80.049744 1821.11145 81.033646 2213.692627 81.070038 21623.855469 82.073402 2356.8396 83.049309 6994.692871 83.085617 3756.764648 84.044403 5461.243164 84.080925 7601.520508 84.95974 1212.199829 85.028557 7106.491211 85.064888 12963.445312 86.031731 1063.143311 86.060173 4833.664062 86.068153 1972.512451 86.091148 3735.711182 86.096527 596109.875 87.044067 2692.007568 87.093422 1635.970459 87.099854 25030.033203 88.039368 101991.976562 88.075775 1435.366577 89.042747 3524.191406 89.939751 1234.93811 89.952141 1212.699341 90.054878 1403.9823 90.947716 2000.223022 91.054245 1580.812866 93.069954 6826.717773 94.073082 1435.539429 95.049171 9065.396484 95.085548 14285.006836 95.314529 1473.567383 96.044464 2088.085449 96.080933 1290.603271 96.088966 2492.912842 97.028671 3314.819336 97.064835 8881.727539 97.101273 1679.222168 98.060036 1967.390625 98.068329 1428.672119 98.096512 1267.243896 99.00753 1327.000854 99.044121 5679.745605 99.080505 11456.739258 100.039429 2055.150146 100.075722 18179.339844 100.112244 1426.390747 101.059814 3849.905029 102.091644 1839.690308 103.123047 12506.227539 105.069923 6455.355469 105.934959 3397.648193 107.049294 2474.070557 107.085548 7385.852051 108.089066 1508.916016 109.028755 2613.404785 109.064987 15358.474609 109.101387 11395.389648 110.060272 2284.604492 110.068268 5979.79541 110.096481 1799.265381 111.044296 7819.904297 111.080635 12173.206055 112.075523 1664.256104 113.059845 6546.416992 113.096138 2624.531982 113.107559 1677.952148 113.963806 3040.572021 114.055161 3157.633301 114.066483 6424.306152 114.091599 32646.302734 114.099739 2357.838379 115.039177 3322.975098 115.075615 1391.996826 115.094818 2364.693604 116.070793 4066.89624 116.107521 1289.340332 116.951874 3933.989258 117.102226 2258.532959 117.959541 2286.228271 118.086411 1100.075195 118.942673 1963.164062 118.967331 1453.46521 119.97538 5385.205078 123.04438 3794.385986 123.080666 19607.992188 123.117043 1820.210449 123.945648 4048.317627 124.075974 1327.511108 124.084068 2457.831787 124.112221 1677.821777 125.059906 10699.084961 125.096489 11520.119141 126.055428 3418.867676 126.091568 3607.462158 126.099754 2575.170654 127.039177 2281.400635 127.075745 10661.887695 127.095024 2612.767334 127.123215 3415.958252 128.070969 3496.776367 128.07901 1042.355469 128.097443 1958.885986 128.107269 392522.25 128.950851 5453.974121 129.055023 2193.077637 129.09166 2279.691162 129.102829 4656.272461 129.105484 1437.443237 129.110504 28605.847656 130.086319 5231.536133 131.118301 17514.945312 132.102234 150804.046875 132.121506 1713.801758 133.064758 2128.906006 134.962372 1566.332031 135.080582 3075.466064 135.94577 4461.165527 139.075897 3581.310547 139.086777 1066.705322 140.107513 1188.925537 140.143692 1163.189209 141.055054 6439.650391 141.066101 1541.839722 141.091263 14056.81543 142.032486 3472.406982 142.086716 13039.433594 142.094986 1783.941162 142.122986 28438.28125 142.128098 1027.283081 143.070602 2689.207764 143.118179 105344.84375 143.124054 2801.230713 145.133804 461349.9375 145.145508 2457.169922 146.060135 1761.181152 146.130905 3810.927002 146.13707 37042.34375 146.143021 1647.789307 146.768494 1097.71521 146.961975 1780.121826 146.974182 1352.716187 151.039261 1280.491211 151.075531 11707.582031 152.107025 4785.084961 153.054947 6090.563965 153.09111 14368.180664 153.857574 1133.678223 155.180222 1119.06604 156.089432 1994.784912 159.269867 1299.586914 160.075424 1346.484741 163.940231 11382.793945 163.965012 1859.266357 168.101868 2997.984863 169.049637 1804.972046 169.086182 9087.587891 169.133759 12390.204102 170.081314 3023.766602 170.089539 1707.271362 170.117676 19034.849609 170.137375 1679.501099 170.146606 2218.699707 170.154068 53034.082031 171.065262 1484.113647 171.101547 1907.396606 171.112808 1939.461548 171.149338 5261.428711 171.157486 6415.130859 181.951172 1761.00769 186.112885 2465.627197 186.149246 2458.765381 187.087326 2308.004639 187.096069 2913.805908 187.108093 2549.949707 187.116257 1741.057129 187.124161 2456.755615 187.144516 125739.945312 187.151062 2812.582275 187.180878 83993.90625 188.070953 33078.167969 188.092346 5755.469727 188.107376 8425.250977 188.12851 14250.773438 188.140457 1902.60144 188.14798 16800.064453 188.164856 4535.417969 188.176132 4625.525879 188.184265 10183.569336 189.075287 2126.580078 189.103058 5642.938965 189.110779 1675.355225 189.123367 11227.957031 189.159988 1198.898193 END IONS BEGIN IONS TITLE=CCMSLIB00016338932 PEPMASS=187.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylcadaverine-C2:0 (delta mass:42.0113) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCCCNC(C)=O INCHI=InChI=1S/C9H18N2O2/c1-8(12)10-6-4-3-5-7-11-9(2)13/h3-7H2,1-2H3,(H,10,12)(H,11,13) INCHIAUX=FQKKPLXFGDCBJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338932 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338932 SCANS=527 50.710644 523.373352 51.578289 486.905518 55.018414 603.40332 55.054779 7165.668457 55.93494 1316.751709 56.050003 2885.483398 56.965275 1589.295898 57.033985 925.588379 58.065678 1100.063965 58.314381 625.813171 59.049564 669.902161 59.552895 527.584351 60.044865 6689.774902 60.056061 2708.87207 60.081295 959.046082 61.010983 627.509766 67.054665 2605.63623 67.267776 536.773682 67.39299 526.740662 67.640373 575.408081 69.033928 1001.867004 69.070274 7382.040039 70.02906 686.579468 70.065468 15990.811523 70.073509 657.710938 71.049431 935.45929 71.068825 866.683533 71.92984 629.122009 72.044777 1150.447388 72.0811 94903.148438 72.937454 850.316162 73.084473 2644.345459 74.060303 3117.224365 74.071419 795.302368 74.808144 644.086731 75.055611 4238.236816 81.033775 1602.278076 81.070114 3038.720947 83.049347 3537.287598 83.060516 688.737061 83.085693 4118.502441 84.044571 17070.164062 84.080956 56332.316406 84.959785 2854.018555 85.02858 4527.037598 85.039719 682.711914 85.065071 1205.639038 85.084328 4406.100586 85.864403 736.091675 86.059975 2293.153076 86.096581 298255.3125 86.955879 4022.982178 86.96405 1419.586548 87.04422 782.177246 87.055412 4061.820312 87.093735 647.642151 87.099937 12024.129883 88.021652 15373.168945 88.03949 936.033752 88.952713 8537.765625 90.9478 2906.94458 91.34024 757.433228 93.070129 2268.263184 95.049271 882.772888 95.060341 735.666687 95.085609 3252.401611 96.04454 1393.987427 97.064987 5421.171387 98.060326 1535.145142 98.096474 1115.050781 99.08046 728.893127 100.039406 1251.951538 100.05072 925.094299 100.075798 14655.456055 101.059921 1101.82312 101.107712 1495.911499 102.055206 3655.216064 103.054253 994.117859 105.070107 1017.40802 105.935005 1295.330811 106.963341 1318.80542 107.049461 2509.065674 107.085793 867.603882 109.064896 1136.66626 109.101494 1062.875244 110.060295 3040.536621 110.071518 4193.969727 111.044319 12306.239258 112.087143 840.394287 113.00016 7565.120117 113.0597 1506.553223 113.071136 1299.579834 113.07962 762.391418 113.964027 1460.061646 114.055321 4018.336182 114.066551 4085.232666 114.091698 5063.668457 115.087105 809.718018 116.071022 6167.301758 116.952003 2994.189453 117.959915 3448.225586 118.086571 5380.654297 118.967682 2822.831543 120.081177 3557.165283 122.337776 790.66925 123.044571 1414.086792 123.080696 3508.611328 123.94561 1603.979004 124.039711 803.708008 124.076332 1507.870361 124.112297 674.491699 125.060143 15777.297852 125.096436 1348.669678 126.055504 2830.726562 126.09166 3077.112061 127.039436 2627.368896 127.058807 1059.031982 127.087044 1109.040039 128.070999 8983.938477 128.107407 6651.622559 128.95137 2295.42749 129.055054 4321.467773 129.074524 743.290649 129.102646 38278.265625 129.979736 1075.247314 130.050354 1244.677246 130.065674 4655.990234 130.086792 32570.507812 130.106216 1596.665527 131.06897 643.712219 131.090195 1521.121216 132.081177 1510.686157 132.102402 57979.277344 134.962952 2918.258545 135.04454 1288.658203 135.970856 1021.422424 139.086884 1117.02002 141.05513 803.470459 141.06633 2891.300049 141.074432 1569.673462 141.102905 3654.983154 141.117218 735.708801 142.050369 1136.616333 142.069305 791.032166 142.086807 6036.476074 142.123001 2987.470215 143.018402 966.845642 143.070801 3806.772949 143.089874 893.057861 143.118317 41054.390625 144.066116 1174.3927 144.080902 720.229004 144.102356 15721.90625 145.105896 924.755249 145.133957 11305.514648 146.03038 1365.605713 146.060364 3901.875244 146.081711 2560.060059 146.117966 34029.351562 146.123749 1238.134155 146.136993 880.809692 146.961853 1547.189453 147.113281 25259.972656 147.121429 4155.643555 147.536285 831.327393 147.990234 3395.896973 148.097687 1447.434814 151.075668 1492.755249 152.071228 1502.742065 153.054977 7181.02002 153.091309 847.445312 155.082123 771.680603 156.065872 2831.029541 156.089691 1312.336426 156.113449 917.681091 158.586624 3241.246826 159.112885 8078.905762 160.075485 862.447754 161.071198 798.368652 161.128601 14818.731445 163.94043 6148.417969 164.040283 811.347412 165.981628 774.726013 169.050018 857.45343 169.097702 1142.209595 170.064468 6669.344238 170.081543 5934.246094 170.117783 3279.510498 170.154114 888.700623 171.065887 4647.949219 171.113449 1428.989746 171.149567 3489.740723 172.108459 1088.412109 175.119171 1414.519897 181.950912 3120.586182 183.113602 770.221741 187.071777 1108.842163 187.087387 7397.50293 187.108276 3763.865479 187.126953 9079.75 187.144699 5630.493164 187.181351 3759.248535 188.001953 1071.166748 188.071457 4713.772461 188.092194 9602.383789 188.107224 1382.991943 188.128937 2818.512695 188.140015 11601.509766 188.147781 1423.634888 188.176743 1640.172852 189.066528 1517.095093 189.102585 4756.588379 189.123703 8112.30127 189.135483 2653.561279 189.160034 998.303467 225.159256 709.06012 235.654785 744.618103 260.197357 4209.625977 274.212372 752.47406 287.773163 774.994995 302.219269 1024.36377 316.975037 804.338745 344.659821 917.795227 END IONS BEGIN IONS TITLE=CCMSLIB00016338933 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C6:0 (delta mass:98.0731) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NCCCCN INCHI=InChI=1S/C10H22N2O/c1-2-3-4-7-10(13)12-9-6-5-8-11/h2-9,11H2,1H3,(H,12,13) INCHIAUX=KWIXZEIOOKLJIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338933 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338933 SCANS=528 75.021156 17360.990234 75.02758 118477.09375 78.790932 9142.865234 79.054718 51005.566406 81.070518 150756.421875 83.085999 44057.292969 84.081245 24097.878906 84.859253 9063.428711 85.065323 25304.628906 85.076698 22648.388672 85.769852 10882.15625 86.09684 48442.136719 88.022102 14863.710938 89.107735 327385.5625 93.070198 75236.046875 95.085976 151772.046875 96.089386 12827.023438 97.101547 1773744.875 98.098457 9468.262695 98.104805 97103.4375 99.044708 77128.960938 99.080788 5632327.0 100.076538 20533.667969 100.08403 259070.140625 100.112511 60963.566406 101.023682 40499.960938 101.071152 40799.625 105.069763 20914.554688 105.935135 20541.226562 107.085785 72303.859375 109.101204 17690.390625 110.096848 22714.083984 111.044273 43156.945312 111.080643 53674.578125 112.112747 11166.663086 114.103172 16855.412109 114.12822 11516.239258 115.111931 5127083.0 116.107086 444541.65625 116.115288 236029.5 117.070137 17368.982422 121.101112 12899.766602 123.080528 297377.25 123.116714 16037.563477 124.083969 19792.767578 124.112068 14945.833008 125.096344 94955.90625 126.114807 17209.689453 128.10701 3384106.25 128.143082 75526.46875 129.110382 188965.078125 131.0495 11865.136719 131.12912 84076.109375 135.080231 68828.09375 141.090683 48946.808594 141.773941 12470.658203 142.122574 4311309.5 143.126129 227726.90625 144.138687 12718.838867 146.117493 56823.089844 148.991119 9182.805664 149.118271 10559.728516 151.075302 56284.605469 152.106689 25632.740234 153.090805 66033.554688 159.091446 37236.558594 160.075394 9830.477539 163.939621 18921.949219 169.086746 29894.603516 170.153748 21644066.0 171.102051 167203.828125 171.157166 3021573.25 172.160004 76175.265625 181.951294 16900.712891 186.184464 15082.349609 187.096161 42217.816406 187.180313 6455170.0 188.070129 11789.337891 188.128143 880254.0625 188.164215 74155.585938 188.183716 888301.1875 189.130936 46673.78125 189.186691 17267.048828 END IONS BEGIN IONS TITLE=CCMSLIB00016338934 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C5:0 (delta mass:84.0574) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCCCCN INCHI=InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) INCHIAUX=DUQASUZZFSUSGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338934 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338934 SCANS=529 57.0704 12567929.0 58.073746 243621.6875 61.884968 111529.390625 62.245193 104232.1875 69.070221 3872504.5 69.404999 109127.03125 74.417786 115548.21875 85.064987 15093358.0 86.096596 180962912.0 87.093948 239226.921875 87.099861 4216180.0 92.098145 187134.09375 99.066452 145766.21875 102.091385 3411234.5 103.123062 18414650.0 104.126404 503620.59375 114.091469 10201675.0 115.094467 262415.15625 118.065117 688408.375 132.101761 770550.25 144.080933 570180.6875 146.060181 3677314.75 158.446503 139925.09375 170.154083 73568960.0 171.157532 4269164.5 187.180618 105894368.0 188.070099 1234551.875 188.184219 5729709.5 209.275192 123664.75 END IONS BEGIN IONS TITLE=CCMSLIB00016338935 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C6:0 (delta mass:98.0731) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NCCCCN INCHI=InChI=1S/C10H22N2O/c1-2-3-4-7-10(13)12-9-6-5-8-11/h2-9,11H2,1H3,(H,12,13) INCHIAUX=KWIXZEIOOKLJIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338935 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338935 SCANS=530 50.842461 913.743408 51.561398 975.083496 55.054714 10766.952148 55.934856 28061.291016 56.050137 5710.944824 56.965229 24712.042969 57.034027 1858.937012 57.070427 7262.762207 58.029015 1071.975952 58.065643 4779.265625 59.049801 1321.254883 59.787292 1089.959717 60.044758 12219.864258 60.056164 2205.985596 61.028927 1565.350098 67.054657 5227.92627 68.049927 1919.611084 69.033897 2561.655029 69.070152 13507.604492 70.065422 32439.957031 70.068947 1823.75 71.049484 2255.205811 71.068802 1271.65918 71.085739 27723.439453 71.929779 1273.886108 72.044922 4714.685059 72.081017 195928.796875 72.9375 5011.149902 73.028679 1443.595581 73.084595 4660.780762 73.945236 2099.46875 74.02404 1374.546387 74.060387 5217.064941 74.096634 1211.327637 79.054375 1574.110596 80.04969 2340.048828 81.033775 4744.419434 81.070259 6797.243164 82.065399 6140.452637 83.049431 5036.417969 83.085899 2139.69165 84.044434 41564.0625 84.080856 39673.003906 84.959755 80131.773438 85.028534 5207.61084 85.04789 5073.96582 85.064728 9837.383789 85.084465 1365.333984 86.060081 51699.066406 86.065102 2163.892822 86.096481 90271.867188 87.044281 6021.95166 87.055428 2082.315674 87.100006 5331.655762 88.021469 8890.111328 88.968269 1681.940918 89.102318 1210.354858 89.107567 5441.870605 89.410912 1199.619873 90.94767 16810.339844 91.054115 4317.807129 91.95549 1618.575928 93.070061 2376.722656 94.196106 1448.687256 95.049278 5054.29541 95.085747 7525.921387 96.044441 6077.40625 96.081047 1321.892212 97.028625 2685.172363 97.064636 1933.648071 97.991478 1850.920776 98.059998 13196.879883 98.096375 2661.125244 98.975685 1191.90625 99.044159 2602.673096 99.063179 2157.112793 99.080421 53163.875 100.075638 8137.347168 100.991074 2167.545898 101.059769 8810.006836 101.07103 5991.98877 102.970291 14380.744141 103.122757 1327.061157 104.070457 13353.825195 105.069412 1711.435425 105.934731 18582.009766 106.081261 2731.306396 107.049141 7570.492676 107.950485 1434.999146 108.04422 1637.496094 108.95826 4522.376953 109.028343 2076.0271 109.065086 1378.081299 109.1008 2514.878174 110.059967 1502.842163 110.096413 2157.088379 111.043961 5532.480469 111.080582 1914.259521 112.075615 2261.435791 112.087151 2363.301514 113.963707 7030.584961 114.055 8971.498047 114.091148 16164.730469 116.001602 1384.222412 116.070587 9288.819336 116.107254 7615.29834 116.951202 1840.486572 116.986176 1617.264282 117.959312 2695.847412 118.065239 6545.467285 118.086334 5098.34668 118.942619 4991.368164 118.967339 5885.790527 119.974915 8423.150391 120.080475 1100.185059 120.981064 8556.827148 122.021843 1146.347656 123.080109 9274.511719 123.11676 5173.989746 123.945396 21376.449219 124.039238 8855.992188 124.076012 1608.914917 124.112137 1717.469849 124.549545 4814.681152 125.04261 1483.782471 125.961243 1587.077637 126.054901 75654.109375 126.091156 2380.954346 127.03878 5443.552734 127.058365 17786.583984 128.070892 8884.775391 128.106934 68598.046875 128.950668 18922.023438 129.038254 1208.997803 129.055115 1421.017578 129.102127 12363.678711 129.110352 2282.280762 130.065216 7611.419922 130.086197 11660.969727 131.117737 7226.663086 131.557449 4836.563965 131.974503 2529.244873 134.962463 1981.899292 135.945435 7990.158691 136.953262 4826.768066 140.070251 2321.139404 140.107559 4403.640625 140.14328 20319.322266 141.101654 1782.476562 141.146622 5579.20166 142.065659 1716.550415 142.085922 7339.746582 142.122681 14488.344727 142.158997 26129.488281 143.996674 4740.671875 144.065506 16876.857422 144.080643 8021.525879 145.067291 5790.600586 145.133484 54671.539062 146.060059 36141.488281 146.080597 15729.398438 146.117798 2714.274414 146.137085 1794.255981 146.961365 15673.400391 146.99646 4852.23877 147.112579 8567.869141 149.012253 1741.040283 151.075378 2245.234863 153.054672 2420.027832 153.956314 6097.34082 158.094894 1590.938843 158.117157 1986.920898 159.044235 2523.640137 159.112976 6465.688477 159.148911 2308.783447 160.027878 1956.910889 160.075867 2414.066406 161.013489 1278.708984 161.958206 7461.894043 163.572235 1194.755493 163.940323 25679.285156 163.961777 10329.551758 164.022232 1789.52002 164.983963 1464.366943 165.007233 7806.39502 166.950089 8811.168945 168.065735 2863.216064 168.080368 1346.750244 168.101364 2479.251953 168.137939 12056.100586 169.133682 1353.814209 170.060623 2320.970459 170.080963 4717.056641 170.096497 6229.336914 170.153885 407683.90625 170.962921 5958.429199 171.158661 17781.828125 175.027649 1762.587158 175.525406 8225.65625 175.955261 29702.476562 176.455002 2105.677002 176.981766 1750.495728 177.007462 1345.689697 177.526123 1274.722656 178.038559 1553.713135 178.979599 1548.317383 181.583786 1805.861816 181.950516 14463.241211 183.017319 2165.110596 184.530334 2157.19043 184.95993 9848.179688 185.461273 1467.484619 186.075958 7982.932617 186.111984 7120.579102 186.148788 57860.019531 186.184937 2465.084961 186.966827 2609.614746 187.057877 25415.527344 187.074585 1698.879395 187.082474 1906.431396 187.108047 5576.394531 187.12384 12355.935547 187.14447 19166.738281 187.180298 95395.414062 188.0728 12697.133789 188.091293 9019.133789 188.106842 51034.960938 188.126801 5872.228516 188.164215 12626.78125 188.178589 2717.116699 188.181946 2402.539307 189.043732 1545.816895 206.069748 2116.459473 209.012268 2163.319336 END IONS BEGIN IONS TITLE=CCMSLIB00016338936 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C5:0 (delta mass:84.0575) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCCCCN INCHI=InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) INCHIAUX=DUQASUZZFSUSGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338936 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338936 SCANS=531 55.934738 6362.138672 56.96526 30682.890625 57.0341 7845.112305 57.06749 12669.75293 57.070343 367939.9375 57.427414 5654.179199 60.044754 11547.633789 69.066719 10839.106445 69.070198 149309.28125 70.06543 30801.714844 72.044617 7157.285156 72.080963 53474.886719 73.446808 5563.648438 82.065292 31480.089844 83.048958 8183.202148 83.085709 8852.21582 84.044594 49214.613281 84.080902 34130.59375 84.959831 89605.578125 85.047783 8174.100586 85.06488 455632.53125 86.096504 5163516.0 87.094444 12873.686523 87.099678 143325.75 88.02224 5711.992188 90.948166 8231.569336 91.054077 8469.586914 98.060013 13304.444336 100.075684 51152.660156 100.446114 5478.556152 101.059669 10712.167969 102.091438 93690.265625 102.97007 7538.466309 103.122963 476741.03125 104.126335 7438.919434 105.934975 6465.670898 107.049042 36577.332031 112.111847 8826.397461 114.055099 6540.690918 114.091385 321069.90625 115.054001 11715.404297 117.069672 40544.9375 117.102623 7854.446289 118.065086 686098.0625 118.832626 6034.049316 123.945503 7794.305176 126.055099 86964.03125 127.058578 26255.796875 128.070648 30630.480469 128.106796 100217.1875 131.117935 26719.660156 132.08075 6729.228027 132.101944 29018.992188 140.143372 11089.240234 142.065186 58861.050781 142.086044 7375.291016 142.122528 30580.035156 142.159119 21118.005859 143.073151 73073.789062 144.044571 22755.708984 144.080856 575574.1875 145.133575 108141.507812 146.060074 3053252.75 160.075897 32661.373047 163.027756 6114.167969 163.939789 25403.328125 164.021988 11491.398438 168.138641 7677.418457 170.060272 201931.609375 170.153976 2194342.5 171.158569 118312.695312 172.983124 7188.326172 181.950623 8941.291016 186.148605 43555.976562 187.058624 46077.066406 187.123276 544412.1875 187.180496 2657232.25 188.070602 822354.375 188.088852 11280.285156 188.127106 58631.035156 188.184784 143730.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016338937 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C6:0 (delta mass:98.0732) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NCCCCN INCHI=InChI=1S/C10H22N2O/c1-2-3-4-7-10(13)12-9-6-5-8-11/h2-9,11H2,1H3,(H,12,13) INCHIAUX=KWIXZEIOOKLJIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338937 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338937 SCANS=532 55.05563 3713.895508 55.981693 587.493225 56.050846 603.013 57.034794 1059.75769 57.071239 3026.039551 66.94014 665.97644 67.052376 733.775635 67.055557 3798.421875 68.282356 7868.112305 68.286552 3788.127197 69.034691 735.672607 69.070999 772.300171 70.635178 696.420532 71.050247 1046.897339 71.086227 20932.28125 72.045944 633.63855 72.075851 4476.998047 72.077759 5865.017578 72.081474 117820.859375 73.085228 1173.3479 74.060936 602.551636 81.071205 3469.689453 83.086044 10980.828125 84.081558 692.115906 84.96064 1030.411987 85.028969 47548.8125 85.065842 1087.238647 86.032867 633.003174 88.017128 1384.783936 88.022079 43339.4375 88.040329 989.87616 89.108215 3110.884033 95.017105 3228.903809 95.086311 1063.003418 97.202995 876.986572 98.448952 724.502625 99.080826 30745.511719 101.060158 689.487244 105.034523 1226.739258 105.049095 999.299988 105.935493 642.24762 109.06572 1474.079834 109.101944 904.852905 110.07164 5448.208984 114.961784 863.360962 116.107071 6917.311035 117.069901 611.808777 128.107208 9244.410156 130.12326 2617.420166 130.938812 3704.448486 131.0858 2631.932129 140.143417 1008.960999 141.069931 867.077332 142.06868 1183.882935 142.123001 3014.685059 145.064682 1230.199707 145.101547 2962.16333 156.076263 2692.523926 158.927963 930.058044 159.080826 1106.999878 164.082108 880.088684 168.137955 808.159729 170.1539 244265.921875 171.157288 12737.529297 184.620361 627.440796 186.185211 17938.320312 186.221313 2735.374512 187.075806 3166.114258 187.096481 1015.106873 187.111618 3528.988281 187.12619 17650.916016 187.14624 4083.388672 187.180252 45814.175781 187.223907 877.293701 188.036316 775.874451 188.106445 1275.438232 188.128555 1557.416016 188.144409 1265.598511 188.183563 3541.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016338938 PEPMASS=187.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C6:0 (delta mass:98.0733) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NCCCCN INCHI=InChI=1S/C10H22N2O/c1-2-3-4-7-10(13)12-9-6-5-8-11/h2-9,11H2,1H3,(H,12,13) INCHIAUX=KWIXZEIOOKLJIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338938 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338938 SCANS=533 53.270451 50883.839844 54.988472 51770.824219 55.054939 357850.15625 57.070396 80746.554688 67.90387 60076.292969 71.085854 2114922.5 72.0811 52762280.0 73.084351 769571.5 74.060379 97211.398438 75.578575 55790.667969 79.054527 131470.296875 79.433685 78452.25 81.070084 16501422.0 82.073517 345159.46875 84.080956 108869.9375 84.243629 66058.0625 86.096573 456451.59375 89.107452 2563962.75 99.080498 8136408.0 100.083832 261538.03125 116.107018 2088677.875 128.107071 7652019.5 129.101883 99174.84375 129.110764 110371.0 132.61377 80842.140625 142.067627 107474.039062 146.117065 136217.875 148.375198 71525.234375 155.033905 82665.804688 155.350876 82726.929688 170.154053 131264088.0 171.157578 5201083.0 187.180573 44782420.0 188.073792 94552.21875 188.184097 1780869.625 END IONS BEGIN IONS TITLE=CCMSLIB00016338939 PEPMASS=187.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C5:0 (delta mass:84.0576) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCCCCN INCHI=InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) INCHIAUX=DUQASUZZFSUSGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338939 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338939 SCANS=534 79.054779 34695.417969 80.060921 2434.483398 81.033676 2590.706543 81.070358 25663.167969 82.06546 2829.763428 83.049637 36163.605469 83.085953 11668.577148 84.044991 3728.060059 84.081154 24100.267578 84.959999 3621.305908 85.028725 6538.336426 85.065269 178731.125 86.060501 9432.191406 86.096878 2263791.5 87.044342 6257.040039 87.055756 1605.55249 87.094193 8538.469727 87.100113 129055.039062 88.02182 16936.925781 88.039665 46881.117188 88.968636 3038.669922 89.024025 1610.285522 90.055756 2114.963135 90.948143 18773.732422 91.054436 18543.009766 93.070183 19275.589844 95.049431 14833.824219 95.060448 3093.061768 95.085846 29832.607422 96.04454 6940.82959 97.065254 20194.007812 97.101624 3811.60083 98.060844 2147.650879 98.096756 9407.089844 99.044464 7889.138672 99.08078 7507.502441 100.039955 2559.959473 100.075829 14848.493164 100.112282 7086.127441 101.059929 7618.740723 102.055305 3283.482178 102.091522 43774.277344 103.123253 248271.6875 103.869659 2070.944092 104.034607 2697.729736 104.126694 14633.932617 105.069923 10180.896484 105.934914 28384.775391 107.049393 38762.859375 107.085602 20477.126953 107.950966 2647.669678 108.958588 2524.012695 109.028297 2306.91626 109.064835 9884.142578 109.101593 23768.378906 110.096626 19240.259766 111.044243 289699.5625 111.080605 13229.412109 112.075928 2753.475098 112.112228 26233.136719 113.05999 14665.15332 113.096123 3394.133301 113.963676 9263.797852 114.055382 4021.319092 114.091515 142564.890625 114.971161 8622.386719 115.054512 14426.445312 115.07531 3226.879639 115.094696 9329.806641 116.003174 1963.695557 116.070633 1967.387451 117.05722 9957.62793 117.069984 31614.90625 117.102333 6913.118164 118.065208 448824.0 118.942627 6578.842285 118.967583 2033.766602 119.068481 29285.693359 119.975235 3553.81543 123.020187 1984.570068 123.080482 26947.183594 123.117271 3462.784424 123.945335 24790.158203 124.028488 2343.075195 124.075928 3130.500977 124.083946 3703.716309 124.112144 40707.292969 125.059715 57519.429688 125.095985 10850.254883 125.115822 2296.003418 125.961189 2076.66748 126.091141 7176.751953 126.127281 2718.113281 127.039238 2538.196777 127.075066 3525.051758 127.122765 2475.477051 128.070419 6330.431152 128.106934 83193.5 128.143463 7579.318359 128.951126 20868.912109 129.054581 798054.0625 129.091095 8092.652832 129.110962 2937.816162 130.064331 2295.494141 130.086304 2651.415771 130.122543 103497.492188 131.084793 2182.938232 131.117691 29118.755859 131.974182 2512.218018 132.025665 2543.741211 132.080963 6807.62207 132.101868 17805.818359 133.064575 2686.71875 135.033585 3082.80249 135.043915 95223.117188 135.080002 8262.142578 135.945374 12307.907227 136.952423 6900.731934 137.095917 9884.110352 137.986588 10550.9375 140.143509 2929.409912 141.090485 3488.24707 141.589996 1780.343872 141.958023 2771.460205 142.049484 2742.989258 142.053879 2614.216553 142.065018 45937.667969 142.085938 4223.933594 142.122665 26667.027344 143.0728 54005.960938 143.117661 2753.962402 144.044388 16584.845703 144.080658 394245.5 144.137619 18049.634766 145.065292 3715.593018 145.084061 34412.5625 145.133316 8409.458008 146.059845 2254922.25 146.961014 18118.958984 147.063324 189530.0 147.11586 2066.105957 151.07518 24557.568359 152.079315 6701.977051 152.106796 39822.53125 153.054367 56443.671875 153.090775 8950.081055 153.955765 10857.704102 154.122177 17498.722656 155.107025 6860.509766 159.081085 6208.54541 159.14856 15687.677734 159.967957 1873.101685 160.075638 21597.357422 163.940247 39936.429688 164.985107 6876.688477 165.98175 24981.572266 168.101852 3461.57959 168.138077 2419.129639 169.085129 8032.463379 169.097061 13424.699219 169.133057 23053.541016 170.045197 4216.476562 170.059814 128850.117188 170.117294 77940.382812 170.153687 1091001.375 171.064621 64191.484375 171.091232 10004.250977 171.119858 7332.987305 171.157639 142436.46875 172.038589 4164.039062 172.132858 20915.576172 172.158768 2625.428955 181.950546 31071.886719 186.147995 3071.579346 186.184952 20390.441406 187.027191 3062.804199 187.124832 22093.203125 187.144318 216121.375 187.180206 1636338.0 188.070297 793564.75 188.127625 47296.4375 188.146942 30746.058594 188.164352 12939.831055 188.183594 239380.859375 189.074936 77808.15625 189.099854 15705.216797 189.127518 3901.53833 189.159103 19662.128906 189.186356 8950.147461 END IONS BEGIN IONS TITLE=CCMSLIB00016338941 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C3:0 (delta mass:56.0261) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C9H17NO3/c1-4-8(11)10-7(9(12)13)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13) INCHIAUX=QIKGGDCADJHDGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338941 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338941 SCANS=536 60.08086 3734.280273 65.917137 1542.650024 68.05761 2158.572754 69.033447 2975.113525 72.080833 2626.776855 74.059845 3273.246582 75.026131 2507.75415 81.0336 1714.146729 83.049049 2908.682373 84.044266 4582.273926 84.959381 2839.878906 85.027847 2745.558838 86.096184 77341.257812 87.099556 3224.575928 90.576698 2166.002197 97.028305 4075.211182 97.064606 8169.13916 98.984184 2745.321289 102.954765 1955.409912 103.955719 6703.024902 103.961632 3010.669434 111.044037 4746.294434 114.091354 8122.246582 115.039803 3933.379395 118.085793 3312.196289 121.973457 2218.9729 122.168724 1886.963501 125.023102 12088.412109 125.059608 4188.903809 126.091057 4834.319824 127.467293 2356.812988 130.049942 13437.375977 132.101486 43282.121094 132.110092 2783.232666 142.122757 11613.28418 143.117371 41686.125 143.127136 2611.67627 149.023468 18364.617188 149.044739 2878.889893 168.220123 2178.126953 170.154007 8464.615234 170.91452 3502.341064 172.096313 16298.12207 173.083038 3588.728516 188.127609 3774.130859 189.125488 8518.676758 END IONS BEGIN IONS TITLE=CCMSLIB00016338944 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C6:0 (delta mass:98.0733) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C9H17NO3/c1-3-4-5-6-8(11)10-7(2)9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t7-/m0/s1 INCHIAUX=RXDGYXFSRKKYRC-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338944 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338944 SCANS=539 54.91003 2258.143799 55.018375 45856.714844 55.020454 2881.942139 55.054852 90250.890625 56.965687 2284.623779 57.034119 9959.398438 57.070442 4063.165039 60.745453 2349.488037 61.011208 64371.28125 62.720993 2356.799805 66.392479 2214.779297 67.054688 81334.671875 68.058098 5556.984375 69.033943 20997.916016 69.070297 87759.039062 70.073776 3318.032227 71.04953 31426.767578 71.085953 889060.0625 72.0448 379243.875 72.053268 3140.591064 72.081245 3444.737793 72.089241 19944.357422 73.028725 5845.70459 73.048157 3467.661621 76.03978 3392.30835 79.054504 40596.722656 81.070152 124065.390625 81.074989 4358.604492 82.073502 17457.164062 83.049469 16625.1875 83.085785 249928.71875 84.081001 5693.504395 84.089073 3368.491699 85.028702 10860.013672 85.065086 21728.429688 86.059959 3530.382568 86.096573 36557.859375 87.080467 5077.004395 88.021645 4798.759277 88.112617 2520.780273 90.055122 2572553.25 91.053703 45715.945312 91.059448 33226.613281 92.057953 3643.936523 93.070198 32055.53125 94.073311 2476.942871 95.049408 12370.196289 95.08567 109611.164062 96.088943 19370.542969 97.064873 18110.859375 97.101257 59872.117188 99.044037 5512.338867 99.080589 918563.5 100.039505 14419.71875 100.075844 68249.101562 100.083939 28104.728516 101.023369 3030.077393 101.042381 10173.191406 105.070076 62358.0 106.073532 9672.523438 107.049255 23209.970703 107.08577 60867.644531 108.089363 14499.260742 109.065079 11893.670898 109.101318 226488.78125 110.104637 36929.078125 111.044502 5467.774414 111.080536 52580.375 113.059929 10175.944336 115.07534 3613.967773 116.107094 34609.882812 117.070145 26837.431641 118.065262 28976.337891 118.086548 5137.906738 119.08535 19086.121094 122.03933 3350.302734 123.080559 226738.296875 123.11676 31583.683594 124.083984 69454.015625 124.120712 4969.95752 125.059875 47577.3125 125.096268 40703.765625 126.06356 10017.591797 127.075592 12331.916016 127.111794 21575.296875 128.06221 20402.003906 128.107147 240773.890625 129.055054 24750.791016 129.069946 40340.28125 129.091049 20757.230469 129.110596 5192.108398 131.0495 4759.804688 131.085709 19284.152344 132.1017 3803.216553 133.064941 15156.076172 133.101395 110333.914062 134.104492 32328.623047 134.549774 2196.972412 135.046036 3670.324463 141.070648 5534.306641 141.091415 29598.201172 141.127518 62932.871094 142.065002 3665.506836 142.094543 4809.626465 142.122467 11586.525391 142.131226 12623.132812 143.074005 4154.006836 143.085571 59143.246094 143.107117 4529.438477 144.080429 23014.949219 145.064987 21573.5625 145.075531 4972.256348 145.101807 18380.316406 146.060349 110401.632812 146.072159 3722.801025 146.117661 31880.142578 147.063599 5550.638184 147.068787 3340.966797 147.080612 78744.71875 147.117874 5959.074707 151.075623 103983.679688 151.101288 3446.910889 151.112122 53970.089844 152.078827 46817.214844 152.115524 15107.87207 153.070312 3183.756836 157.057526 5209.149902 159.080826 13157.47168 159.116669 3196.834961 160.076309 16331.151367 161.060181 2731.738281 161.09642 168910.265625 161.132385 3407.350098 166.063324 5615.027344 169.086517 28400.179688 169.122253 14871.124023 170.060455 13595.907227 170.117783 754072.6875 171.080734 31864.287109 171.119644 42318.519531 179.980331 2677.347656 187.076141 5110.92627 187.095871 10328.597656 187.112885 15340.342773 188.070007 42026.242188 188.113678 4408.217285 188.128693 66095.632812 189.09169 148960.453125 189.126999 50500.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016338945 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C3:0 (delta mass:56.0264) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C9H17NO3/c1-4-8(11)10-7(9(12)13)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13) INCHIAUX=QIKGGDCADJHDGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338945 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338945 SCANS=540 75.055908 49883.0625 75.302467 1101.567993 76.076317 14301.061523 79.054855 1961.008545 80.886017 1222.996582 80.890182 2232.89209 81.070518 12687.241211 82.074135 1400.791138 83.049866 2481.587158 83.086273 1623.109375 84.044861 8099.408203 84.081322 19620.216797 85.065399 10779.102539 86.060593 6385.756836 86.09697 1932150.5 87.044525 17739.298828 87.055939 1650.606689 87.09462 4396.150879 87.100197 54865.660156 88.022079 2715.599365 90.948372 1644.502563 91.826462 1648.522217 93.070511 2272.922363 95.049606 16941.289062 95.086304 1951.997925 97.06517 2519.0354 98.097198 1589.136475 98.975861 2349.36084 99.044434 6598.62207 99.081161 1296.349121 100.991714 1333.373657 101.060371 1332.023193 102.055305 30824.599609 102.091743 4821.818359 105.038872 5907.369141 107.085335 1929.506958 109.065002 5165.850098 110.071411 5235.659668 111.044319 2679.065674 111.080902 2704.44043 113.059891 6459.907227 113.107872 1405.491577 113.963463 2948.38501 114.044052 1412.064453 114.05555 1649.079956 115.039322 12279.818359 115.729134 1107.492432 116.07077 6572.381348 116.96376 2018.491333 116.986046 1888.446777 120.025627 4915.616699 120.08078 7586.125977 122.546959 2285.970947 123.080818 5424.429199 124.112518 2293.879883 125.059906 7944.293457 125.095978 1930.676025 126.091705 18089.154297 127.075882 2204.69458 127.095001 1867.911011 129.031052 9247.648438 129.054901 1584.762817 129.101929 2221.423828 130.086548 1801.046753 130.122665 1844.390259 130.979614 1535.28418 131.001953 1747.800537 131.551773 15219.111328 131.974365 1639.193604 132.101974 1453565.125 132.958084 1672.42627 133.01709 4543.23584 133.105606 40572.339844 138.035889 2123.674561 138.062363 1862.200928 140.556946 19851.613281 141.057648 1358.707275 141.091019 5918.687012 142.085953 5079.492188 142.095627 2475.103027 142.12265 51618.773438 142.981934 2409.895996 143.117905 1022651.8125 144.1035 10484.985352 144.121597 44263.761719 146.973572 5644.713867 147.066925 6280.518555 148.989258 2176.185547 149.011841 4758.369141 149.562347 2309.518555 151.026413 1545.34082 152.107208 2892.306641 153.091232 2376.853027 164.98468 16457.560547 165.006287 2799.482422 166.572067 1564.979126 168.569122 2697.860107 170.117355 23111.638672 171.112427 24658.552734 180.587387 1436.105957 187.027786 4730.659668 187.095001 1887.313232 187.188354 2379.326416 188.128174 186658.671875 188.986267 1677.281128 189.006302 1447.745239 189.042709 2885.275635 189.076492 9478.980469 189.102448 10819.364258 189.122208 85344.710938 189.593353 1930.119141 190.126617 2727.060791 190.143799 1865.957764 191.058655 12101.025391 206.139236 4946.081055 209.070374 2630.653076 END IONS BEGIN IONS TITLE=CCMSLIB00016338946 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C3:0 (delta mass:56.0266) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C9H17NO3/c1-4-8(11)10-7(9(12)13)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13) INCHIAUX=QIKGGDCADJHDGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338946 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338946 SCANS=541 75.056335 1342.256836 79.055313 2030.606812 81.070488 14744.133789 82.074394 1147.653687 83.05056 4082.437988 83.086601 1798.673706 84.045029 7453.681152 84.082138 13546.063477 84.961121 5990.155762 85.029549 1952.555908 85.066139 5521.380371 86.061478 5040.306641 86.089752 6808.277344 86.092064 10125.414062 86.096947 188787.90625 87.045143 2091.330811 87.100327 6395.083008 88.022942 4054.747559 88.039749 19622.957031 90.948624 1458.781372 91.055252 1084.897583 93.071228 4392.766113 95.04953 9637.928711 95.086937 4855.539062 97.06617 4055.062012 98.976692 1042.579712 99.045532 9019.509766 99.08181 3779.030762 100.076645 1007.40863 100.992546 6424.080078 101.024895 1479.937622 101.060112 12016.905273 102.056 3136.302002 102.091713 6365.454102 102.971497 1047.385254 105.07119 1206.59375 107.050102 1542.196899 107.086441 1654.682007 109.065224 6373.583496 110.071846 981.017578 111.04567 3964.829834 111.082008 6596.494629 113.02459 1334.161743 113.060966 3314.820068 113.097275 945.833984 113.964645 1749.72583 114.056175 919.097412 115.040405 5839.754883 115.965431 4096.85791 116.987022 1603.046021 117.022476 985.698425 117.055702 1928.295288 119.003174 4102.820312 120.081848 1320.566162 121.499084 909.81665 121.966995 3141.77124 122.033142 1043.754395 123.081932 5695.01416 124.029709 1057.848145 125.037003 1072.098877 125.060005 11974.803711 125.097298 1115.695801 126.056381 3471.078613 126.091408 22586.119141 127.077133 4625.711426 128.071625 1779.000366 128.08046 1135.398315 128.987198 1431.429199 129.056366 4065.986572 129.09227 1147.6875 130.050003 21599.486328 130.08786 1021.460083 131.01944 1039.344604 131.036972 1113.324585 132.087662 3888.219971 132.101929 138830.125 133.106644 4347.261719 133.976166 1163.437866 134.042023 1159.488403 135.082031 1212.09314 137.015259 1102.214111 137.024246 3130.546143 137.988159 1467.400146 140.042664 1652.592285 141.090927 9450.125977 142.086792 980.640015 142.096497 4719.737793 142.122665 14777.99707 142.983032 1930.172974 143.071915 3446.950928 143.107819 5625.637207 143.117828 90984.640625 144.102097 14208.055664 144.123032 4958.797852 146.042358 3233.28833 146.061752 1212.78186 146.975327 1038.262207 146.997192 1356.625854 148.09848 3263.698975 151.076523 1245.761597 153.055679 1521.216309 153.093018 4714.496582 155.071686 2127.160889 161.01416 4221.819824 165.006943 15138.192383 165.983337 1583.298828 166.983124 1618.432861 170.119598 1967.735474 171.066544 2076.912354 171.116684 1210.203247 173.013535 1479.22168 181.07399 1127.390381 183.020218 7371.496582 187.029495 1216.622559 187.128036 2631.106934 187.188843 11906.600586 188.130508 8714.003906 189.006454 10994.072266 189.076767 1226.383057 189.092194 3575.357422 189.124802 10635.205078 190.087997 1148.182007 207.017548 13273.847656 END IONS BEGIN IONS TITLE=CCMSLIB00016338947 PEPMASS=188.175 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0099) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338947 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338947 SCANS=542 53.258507 1364.293701 58.06538 19012.599609 60.081131 2738.212402 63.806572 1682.668945 68.57209 1694.199829 70.065277 1564.404175 72.044434 2578.856201 72.08078 491539.6875 74.071136 1888.213501 78.263786 1373.044678 84.080711 14908.319336 88.021568 2298.105713 100.0756 369733.3125 106.246956 1897.436035 111.055321 2594.564697 112.111992 12888.336914 113.317596 1760.075073 114.091316 59910.398438 117.102165 89384.867188 129.139175 2329.101562 130.086136 9942.046875 131.118073 16853.308594 134.718018 1793.600098 143.118088 2693.612061 145.097229 2726.63623 147.085541 1531.914917 148.003784 21207.400391 153.880219 1743.991211 169.985748 138610.59375 170.165146 6868.737793 170.989304 2231.980225 171.149124 346861.78125 187.056717 3304.094482 187.071564 6415.516602 187.144974 2218.163086 188.092499 3104.657959 188.175644 428295.875 189.073441 3029.688721 189.134094 7487.086914 END IONS BEGIN IONS TITLE=CCMSLIB00016338948 PEPMASS=188.175 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0101) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338948 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338948 SCANS=543 55.018173 1374.046509 55.054691 7787.651855 56.965076 8820.438477 57.033672 1479.609253 58.065529 62189.476562 60.044739 2741.978516 60.056049 2083.424805 60.08115 6873.170898 65.580673 1599.654297 69.033813 8105.479004 70.065323 21326.904297 71.049438 2433.279785 72.044533 33172.0 72.080978 1745536.5 73.028503 2687.703613 73.08429 29286.416016 74.060326 1659.209961 74.795029 1387.589478 75.091377 1933.610596 81.033607 3271.687256 83.049202 8226.694336 84.044296 7387.342285 84.080772 134187.453125 84.959717 26591.447266 85.028656 6480.342773 85.064751 3775.025391 86.060028 2955.210449 88.075684 11144.220703 92.012466 2031.772217 95.060196 2971.065674 96.080696 2284.387939 97.064529 2558.438965 98.096214 2407.97583 98.975243 16599.714844 99.091499 3669.285156 100.075546 1526550.125 101.008095 16509.552734 101.019173 19209.818359 101.05941 15728.874023 101.078766 28258.519531 101.107391 2481.298096 102.014793 6765.208984 102.481384 1768.536377 102.970161 3735.786621 104.012276 8497.165039 105.003159 2203.316162 110.012436 12383.498047 110.096687 2029.752075 111.020187 12719.495117 111.044212 3286.861084 112.075592 16282.782227 112.111961 57252.402344 112.727173 1593.026001 113.115669 1860.537231 114.055489 2174.48291 114.091217 183276.203125 115.094566 3646.370605 116.004967 3115.062744 116.070465 15506.277344 116.985756 11591.277344 117.020332 4118.817383 117.102081 206038.703125 118.001968 2688.409668 118.046097 15467.907227 118.08596 7970.041992 118.105446 1877.738892 119.018562 29746.916016 119.030006 89209.351562 120.016594 1960.21521 120.025444 3665.967773 123.020691 2914.427002 125.010101 2621.724854 125.017822 17246.378906 126.091049 46412.371094 126.105232 1926.019165 127.122993 1847.012695 128.070511 16449.117188 128.106796 7997.581543 128.986023 4209.930664 129.003052 27666.496094 129.014374 33370.476562 129.102066 81613.164062 129.138443 7933.888184 130.049515 2341.898682 130.086197 66710.304688 130.122986 6788.619629 131.010239 2976.021973 131.117752 36288.113281 132.025558 12094.612305 132.999146 1661.186646 133.015793 2324.613037 133.597061 2007.257812 134.022873 10192.274414 134.99646 3446.927734 136.056839 4242.186523 137.010345 3461.451416 137.040466 37746.925781 138.024872 15725.061523 141.030823 9910.831055 142.034134 2894.106201 142.086212 15411.279297 142.122452 2543.651855 143.018753 10056.107422 143.029205 2525.996338 143.041077 2845.022949 143.117813 10122.192383 144.026215 2233.204834 144.101929 1936.854858 146.01532 9180.799805 147.013382 35785.554688 147.023788 257006.6875 147.112732 11688.02832 147.532593 8265.862305 148.025909 4279.161133 148.219513 1972.203369 149.011642 2586.848145 149.028854 2612.162354 152.117844 2203.371338 153.101883 2319.323486 154.086365 9987.038086 155.117172 3402.276611 156.03595 374456.1875 156.53772 44091.578125 157.036453 8143.475098 158.538284 2036.141113 158.997147 2547.57251 159.013 1879.099243 161.029572 9629.295898 161.051788 44684.222656 165.006424 2417.410889 165.038437 58278.167969 165.54306 11871.845703 166.001907 38445.027344 167.543976 14309.039062 168.037186 3741.537598 170.041748 4043.935303 170.063812 9538.892578 170.08046 1981.537476 170.117035 13642.194336 170.165192 14432.047852 171.149017 744394.75 172.096619 7833.60791 172.152237 30543.441406 176.025253 16591.357422 176.526886 2958.541992 177.026398 2552.42334 177.041641 3145.979248 179.062164 25132.416016 181.996643 2252.039062 184.012314 103752.820312 185.015793 2071.691406 185.031128 15258.311523 185.532104 3369.76416 187.057251 22890.113281 187.107132 3177.155762 188.022507 2063.310791 188.060974 13236.561523 188.091095 9846.705078 188.104843 5739.589355 188.129227 20874.134766 188.175461 600843.875 188.954269 2498.510498 189.019653 7076.812012 189.043777 3102.171143 189.110046 6066.791992 189.125534 19461.207031 189.159393 16545.302734 189.178513 24855.613281 207.028183 7041.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016338949 PEPMASS=188.175 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0101) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338949 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338949 SCANS=544 55.054691 34102.234375 56.049866 15781.786133 58.065506 829892.875 59.068871 7490.163574 60.044834 36941.21875 64.352737 5881.855957 70.065308 496501.625 71.068657 57825.613281 71.07238 11234.291992 72.044556 248892.203125 72.08094 3788887.0 73.084183 70851.539062 74.05999 10930.946289 75.091698 41784.910156 76.075752 11953.197266 81.115067 6302.35791 82.065132 56000.683594 83.049103 10930.985352 83.068489 6403.941406 83.085709 7011.645996 83.264252 5834.029785 84.044266 14978.015625 84.08075 614532.9375 85.013474 34019.011719 85.028732 6455.994141 85.064774 9291.307617 86.059937 43326.894531 86.096397 119162.09375 86.992424 11107.289062 96.080795 7968.583008 97.028297 6378.899414 98.059731 10828.630859 99.091492 26527.880859 100.024223 7110.336914 100.075554 2961124.0 101.007645 7648.95166 101.071815 8778.729492 101.079002 67699.84375 101.10759 8858.594727 102.09137 13855.193359 103.02388 214881.390625 105.003304 15976.198242 108.057465 6468.261719 110.060242 11985.136719 111.04422 11370.827148 112.067841 9493.873047 112.075584 260055.890625 112.111938 778664.4375 113.11528 16002.993164 114.055229 29730.791016 114.09124 3034783.5 115.023781 30173.544922 115.087021 11861.158203 115.09446 96598.054688 116.070457 918299.25 117.039589 11854.213867 117.073891 200281.765625 117.102043 402218.34375 118.074883 8422.291992 118.085938 29148.09375 119.018768 13998.411133 121.034386 55853.148438 124.075722 16532.785156 124.111916 37820.363281 126.054382 15650.750977 126.081665 9748.386719 126.091148 268980.4375 128.070435 454822.0625 128.106735 26352.318359 129.074142 71856.539062 129.102097 258162.40625 129.138443 74260.875 130.049927 11758.651367 130.076599 15389.064453 130.086197 200555.078125 130.122574 135646.625 131.018738 40217.71875 131.117722 535588.0625 132.121277 12076.345703 133.0345 9102.331055 135.05043 16078.516602 142.034821 13118.426758 142.086044 180671.84375 142.122543 571938.0625 142.158768 7926.058594 143.018814 28325.759766 143.089371 7589.858398 143.117599 161312.109375 146.080734 34423.832031 147.01384 26257.048828 147.050049 38682.199219 147.112503 33366.566406 153.10228 8836.485352 154.085861 30550.673828 161.029266 134793.015625 170.081238 28245.425781 170.117096 16194.535156 170.165146 133894.515625 171.013855 7133.763672 171.149017 5004222.5 172.096619 74854.390625 172.132477 15013.900391 172.152603 254766.421875 179.023926 10280.204102 179.03978 128447.117188 187.106964 91651.734375 188.040771 9109.052734 188.057648 11097.993164 188.091507 220131.515625 188.130142 85570.726562 188.175537 5048379.5 189.024185 98634.445312 189.060181 45217.199219 189.092621 8449.482422 189.123154 172397.765625 189.159531 691846.75 189.178497 259305.09375 207.035538 11303.482422 END IONS BEGIN IONS TITLE=CCMSLIB00016338950 PEPMASS=188.175 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0102) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338950 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338950 SCANS=545 54.145699 5950.07666 55.054764 45997.300781 56.049915 10474.042969 57.033886 6368.365234 58.065563 147823.03125 60.044792 35450.285156 60.056152 9744.544922 60.081181 118528.632812 62.117924 6620.10498 65.134804 5780.893066 67.054581 8473.955078 68.477402 6596.790039 69.070198 36375.234375 70.065392 276440.75 71.068703 36370.605469 72.04464 108555.304688 72.081017 3954947.25 73.08432 70273.1875 74.06028 28358.525391 74.071533 32022.224609 75.055649 16994.314453 82.065277 76851.414062 83.049301 10318.794922 84.044334 52966.910156 84.080849 1589725.625 85.064873 29918.652344 85.084213 10978.045898 86.059921 14359.595703 86.096474 610205.5625 88.075691 17196.025391 96.080849 9205.319336 97.028381 27633.517578 98.060081 14218.532227 98.096359 28120.900391 99.091988 12788.745117 100.038948 12199.390625 100.075645 3046624.5 101.059868 7650.138184 101.078964 86622.5625 101.107231 32299.794922 102.054588 15128.591797 102.091446 7929.378418 103.023666 8052.425293 111.044243 10516.780273 112.075706 54004.355469 112.112022 157869.6875 114.055069 64055.097656 114.091339 555872.5625 115.086449 10716.824219 116.07058 810604.875 117.074089 145976.921875 117.102226 399488.375 121.034668 7322.019531 121.880249 7312.20459 124.075516 45902.65625 124.112511 13691.0625 126.091293 1242186.625 128.070541 854941.875 128.107101 15895.704102 129.07428 63586.78125 129.102158 670421.9375 130.049866 42962.1875 130.086197 567742.9375 130.122482 11784.739258 131.117828 99481.804688 132.101974 133901.1875 133.597214 14885.222656 142.086212 414702.59375 142.122589 243958.0625 142.158722 11318.061523 143.090271 7831.134766 143.117813 214887.0625 144.101974 25357.632812 144.112778 26513.765625 146.081207 30061.644531 147.112762 151191.546875 150.732635 6705.354492 150.747223 6381.799316 152.070129 8528.303711 153.102234 37725.84375 154.086121 47725.550781 158.091675 10977.826172 161.028824 8717.46875 165.11232 9203.535156 170.064148 7954.065918 170.080978 16558.757812 170.117233 30324.738281 170.16481 24956.498047 171.112457 39969.699219 171.149155 1584826.375 172.096695 155055.859375 172.109589 12564.510742 172.133362 31655.240234 172.15271 70558.109375 187.10701 76336.179688 187.14389 13039.922852 188.062286 15569.682617 188.091599 480951.40625 188.1091 23553.080078 188.12825 146171.1875 188.17569 1357004.5 189.021469 9711.594727 189.05217 16088.649414 189.057083 17256.5 189.074005 94204.914062 189.096115 17085.832031 189.122559 375508.9375 189.159668 293192.28125 189.178253 59606.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016338951 PEPMASS=188.175 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0102) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338951 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338951 SCANS=546 51.978291 987.952026 55.018406 2268.821533 55.054642 8722.864258 56.049889 15316.245117 57.033939 7373.134277 58.065548 31316.289062 60.044849 14824.25 60.056114 10488.96582 60.081177 75669.21875 61.028793 7509.246094 64.065506 1336.807617 67.054596 4701.964355 68.049797 1143.747803 69.033859 8842.339844 69.070122 10854.601562 70.028999 2851.193115 70.065392 143143.078125 70.74205 1038.909912 71.04921 1378.55249 71.062439 1017.420166 71.068642 8367.288086 72.04464 20702.761719 72.081017 835122.4375 73.028549 26970.009766 73.078018 1979.62085 73.084297 34969.628906 74.023895 1997.616821 74.060287 7262.515137 74.071487 2261.729248 74.096382 1199.193359 75.091682 1355.884155 76.039589 5303.517578 78.06279 1250.81311 81.033661 6091.533691 82.065208 8361.916992 83.049255 2669.133301 83.060524 5191.047852 83.085701 1617.631592 84.044456 53802.179688 84.080849 383475.1875 85.028496 17205.833984 85.039604 1547.328369 85.047379 1296.929199 85.064735 6123.036621 85.084198 2273.774658 86.060135 8215.080078 86.096458 33637.742188 87.031654 2961.484863 87.044159 1957.741455 87.055359 1771.672852 88.021469 2013.398438 88.039398 6610.636719 89.993042 1152.33606 90.055023 12915.445312 90.445686 1038.832764 94.026115 2251.947266 94.065109 2629.359619 94.929459 1901.290771 95.06076 2288.423584 96.005455 1806.597412 96.044266 1676.509033 96.080688 1973.922119 97.028305 7194.536133 97.621765 1263.83606 98.059746 9496.996094 98.096367 5893.125 98.974922 1225.270752 99.043968 1312.74646 99.091675 2464.812744 100.075615 735193.6875 101.0084 6558.632812 101.072189 4374.192383 101.078827 36726.410156 101.107368 6047.978027 102.023613 1945.673584 102.054779 9714.732422 102.091331 2609.262939 104.106941 1507.142212 105.067513 2206.381592 108.023415 2674.222168 108.073128 6498.755859 109.075783 2291.033936 110.060127 4519.345703 110.071037 2292.722412 111.091949 1852.252075 112.039154 2674.962402 112.075722 13900.499023 112.086746 5736.514648 112.11216 25099.863281 112.99971 9309.636719 113.007339 1938.428589 113.047478 1469.72644 113.060036 1424.368896 113.070557 1410.254272 113.107033 1498.075928 114.055183 5051.624023 114.073441 2417.672607 114.091255 112906.75 115.024307 1320.16687 115.086548 7773.40332 115.094971 4425.691406 116.019211 1664.76001 116.070518 309875.40625 117.02845 1546.083374 117.067184 2009.708374 117.074165 23264.371094 117.102112 115412.085938 118.02639 11260.246094 118.035835 1780.664917 118.076759 1039.094604 118.08609 4445.293457 118.105469 4761.950684 118.967415 2152.912842 119.019112 9694.043945 120.002991 8112.248535 120.966331 2171.316406 121.031563 1274.754883 123.028786 5631.935547 123.078583 2049.260742 124.036903 11022.998047 124.075539 7699.185059 126.054848 5169.88623 126.091194 106170.648438 127.039108 2399.237793 127.08638 2400.810791 127.1231 4843.188477 128.070496 35394.820312 128.080795 2550.950684 128.106644 1622.317017 129.003052 16273.863281 129.028778 2892.541016 129.065521 29331.945312 129.074326 2898.205811 129.102112 184431.5 129.138733 2165.887451 130.036591 6587.01709 130.049683 21144.818359 130.086151 234574.5 130.122711 8116.069336 131.018478 6704.530762 131.057159 2170.730469 131.117722 15930.489258 131.519165 1574.168945 132.034348 2309.586182 133.034164 2400.045898 134.029678 1510.303711 137.019073 2304.476807 137.076477 1454.855835 138.03421 7067.944336 138.091156 2022.457275 139.086594 1333.306885 141.065933 2034.643311 141.102341 5593.357422 142.034531 1317.997803 142.086212 32104.074219 142.105194 1411.999023 143.018951 20563.914062 143.118088 10347.663086 144.013519 11059.915039 144.06572 2643.427734 144.078308 2765.357666 144.102112 4877.037109 144.138214 5318.003418 145.015869 1435.872437 145.034576 1913.865479 146.46402 1311.057495 147.013931 23161.917969 147.024887 2372.989746 147.112656 44703.816406 148.049713 1553.292969 148.06044 6187.463379 153.103027 9798.841797 154.085907 6328.351074 154.097443 1617.832031 155.018936 13394.274414 155.031006 2571.654297 155.082031 1518.697754 156.885452 6279.964844 157.0168 1906.293457 157.034424 2147.285889 158.092072 2053.404053 159.039551 5621.39502 161.029312 10834.141602 162.024551 9579.598633 163.025116 1982.336792 166.085922 1598.783203 168.043854 2817.325928 169.095825 2653.905762 169.108261 4890.506836 170.063492 25518.152344 170.080963 10567.512695 170.117249 8116.138672 170.165176 5578.229004 171.113113 14581.425781 171.149078 362297.125 172.096619 129107.390625 172.152695 40419.425781 173.029358 9116.945312 175.118744 10992.253906 177.023911 1726.865356 177.55098 1757.093872 183.11319 1455.012695 185.0298 2638.89917 187.041656 2414.087402 187.0578 43136.132812 187.074142 2475.011719 187.107376 57440.527344 187.143433 25173.865234 187.178574 1534.093384 188.034409 13422.892578 188.074631 2395.577881 188.090836 19664.246094 188.110474 6321.325684 188.127075 15150.540039 188.175552 337444.5625 188.911667 2353.530273 189.016235 5122.408691 189.03775 10143.776367 189.07338 57502.875 189.101074 7050.687988 189.122345 83777.867188 189.159637 154232.59375 189.178665 36899.589844 203.040527 2213.706543 END IONS BEGIN IONS TITLE=CCMSLIB00016338952 PEPMASS=188.175 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0102) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338952 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338952 SCANS=547 50.859138 1992.220703 51.598537 1968.849609 55.054665 48572.65625 56.050007 11128.385742 56.965229 6504.130371 57.033928 17173.664062 58.065495 112504.265625 59.049675 3164.715576 60.044819 16389.845703 60.055996 2616.31543 60.081207 13490.966797 64.06559 5703.76416 68.564651 2182.393066 69.033844 10010.988281 69.070045 32187.873047 70.065292 62689.582031 70.980072 2697.874756 71.04911 2497.936035 71.068924 3025.330322 71.07325 3756.756104 72.04454 88236.578125 72.080948 2969591.0 73.028519 5119.308105 73.078094 2744.215088 73.084229 47080.484375 74.060127 5607.624023 75.091957 6087.616699 77.008194 3583.773438 81.033463 4418.51709 82.065117 16377.443359 83.049286 11957.290039 83.085335 3273.232666 84.044327 60557.089844 84.080772 398291.40625 84.959656 73445.117188 85.013351 25271.710938 85.028503 10728.62793 85.064812 5580.256836 85.084198 6108.394531 86.060066 78426.1875 86.09639 566441.4375 86.992661 16237.414062 87.044182 2609.725586 87.099701 15003.974609 88.075325 5740.292969 88.99015 11870.986328 90.054916 4633.813477 91.070274 2845.136719 92.078362 3824.997803 95.049118 5041.953125 96.044525 3068.249268 96.080826 3296.404785 97.028122 4269.388184 97.064491 2578.383545 98.059853 5514.790527 98.0961 29928.242188 98.97538 3757.137451 99.043869 5757.585938 99.091507 5993.192383 100.039375 11958.362305 100.075554 1921036.0 100.591194 24586.527344 101.008171 5588.417969 101.05986 6063.499512 101.072334 5584.059082 101.078812 53134.328125 101.107231 4727.262207 102.054817 23895.189453 102.970207 13729.448242 103.023834 177843.46875 103.122757 13384.845703 105.003006 36812.910156 106.00396 5158.779297 107.000679 29880.876953 110.060326 3717.469482 111.043762 3336.724609 112.039055 3224.883057 112.075775 23555.552734 112.111908 157952.171875 113.083412 4850.814941 114.055252 10017.120117 114.091209 309818.375 115.024033 19443.689453 115.086426 21352.744141 115.094582 10801.086914 116.070625 42612.007812 117.039528 21148.701172 117.074287 3667.913086 117.102089 278668.46875 118.08567 20138.353516 118.105621 2697.135986 119.01873 25267.373047 119.036957 4492.100586 120.020218 3684.24585 121.015907 4073.618896 121.034393 67362.273438 122.088387 3738.741699 123.013779 3249.591797 124.075455 3019.260498 124.111961 12494.075195 126.054863 6476.41748 126.091187 192864.140625 127.058548 3625.936279 127.086563 3723.815918 127.122887 3191.729492 128.018402 9731.459961 128.070694 47055.875 128.106842 103159.054688 129.003418 6093.460938 129.102066 190820.640625 129.110321 14668.530273 129.138519 15633.943359 130.017105 13997.321289 130.03476 5367.133789 130.049713 50330.664062 130.086029 114933.695312 130.122726 6505.681152 131.018661 36786.101562 131.117813 61872.570312 133.034485 22017.958984 133.59697 28228.203125 134.048203 3571.746582 134.097198 3353.979736 135.050262 27628.482422 137.047668 5151.507324 141.866669 3208.595703 142.017426 10899.576172 142.034439 45650.007812 142.050858 3413.066895 142.085938 25091.933594 142.111145 4645.25 142.122498 119561.664062 142.158386 19274.21875 143.018616 14090.130859 143.036133 4408.157715 143.102737 5168.125488 143.117905 40333.074219 144.997925 3973.865967 145.034317 19472.550781 145.133469 15400.060547 146.037201 2761.794922 146.081268 10805.74707 147.013611 15108.375 147.031921 49502.441406 147.049667 40711.015625 147.112488 36832.707031 148.02861 5129.732422 149.02916 16714.578125 152.07077 4023.390625 153.10141 22974.207031 154.075104 2571.142334 154.086227 25770.914062 156.107773 3674.984131 159.013382 5103.953613 160.028259 25891.609375 160.045685 10123.705078 160.062698 22434.34375 161.011734 4698.723145 161.029099 114176.078125 161.065811 3657.858154 161.113602 9871.932617 163.008728 16013.227539 164.046173 3901.429932 165.006958 3422.348145 165.042648 37999.734375 165.060928 17215.654297 165.112335 5798.278809 169.096802 5636.379395 170.028809 4726.044922 170.08078 12853.78125 170.117004 33295.644531 170.152176 5365.389648 170.165359 21003.992188 171.027695 4525.415039 171.049789 3657.161133 171.09787 48366.472656 171.112747 21958.066406 171.148987 1059674.625 172.096451 67667.796875 172.133057 55958.585938 172.152145 54206.195312 174.984634 5212.665039 178.039124 10987.490234 178.07402 12013.996094 179.023605 6282.944824 179.039764 113206.90625 183.148773 14230.319336 184.012161 24558.464844 187.058853 4445.350586 187.07518 11097.232422 187.109894 17426.617188 187.143448 26889.332031 187.180222 153325.46875 188.037674 3220.196533 188.057755 10648.050781 188.076813 5591.066406 188.092239 25494.216797 188.129379 29823.460938 188.175323 952798.375 189.001236 11930.31543 189.023819 92074.351562 189.040344 4721.431152 189.060349 76493.664062 189.07428 12193.055664 189.122879 137498.875 189.159546 41375.195312 189.178589 40075.59375 206.068649 5761.63916 207.034256 15303.705078 END IONS BEGIN IONS TITLE=CCMSLIB00016338953 PEPMASS=188.175 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0102) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338953 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338953 SCANS=548 55.05463 126322.453125 56.049847 5542.38623 57.033806 4580.681152 58.065479 215949.546875 59.049488 10493.291016 60.044788 5036.48291 60.056057 10729.458008 60.081242 36260.417969 61.744892 4479.469727 67.054466 8536.987305 69.070053 10503.175781 70.065269 107792.578125 70.979942 4241.134277 71.049484 6537.496582 71.073257 7277.609375 72.044533 112002.515625 72.080917 3240857.25 73.077927 5726.148438 73.084236 63774.175781 75.09185 4819.953613 82.064911 36479.160156 83.049141 84168.25 83.067886 4487.493164 84.044495 18408.222656 84.080734 347479.0 84.959747 34013.5625 85.064598 11012.046875 85.084007 5885.996094 86.059959 94425.242188 86.096344 1005815.5625 86.992668 5327.380371 87.043991 68414.367188 87.067574 4868.819824 87.094292 7332.822754 87.099632 97400.023438 88.0756 373880.6875 88.990067 18343.857422 89.079025 5947.927246 91.59362 4043.680908 96.080574 9295.856445 97.027702 5827.462891 98.059883 27976.783203 98.09623 41195.230469 98.975075 8606.773438 99.091553 6893.27002 100.075516 3002186.75 101.008362 9083.385742 101.059525 350106.28125 101.073349 7318.334473 101.078712 70475.859375 102.06263 7159.074707 102.091087 52941.269531 102.969505 6057.083496 103.023972 18873.453125 103.12252 6994.696777 104.070335 6487.26416 105.002716 6376.231934 106.003548 6763.761719 107.000473 32718.699219 108.080711 6221.65918 109.076538 7773.141602 109.101128 6608.411133 110.059731 6139.11084 110.09626 19753.791016 112.023972 5701.964844 112.075562 20138.21875 112.111885 263919.1875 113.115158 8174.854004 114.091156 769557.375 115.094597 28562.699219 116.070251 8381.894531 116.985733 6444.970215 117.102005 409476.0625 118.085632 8215.675781 118.104919 8249.325195 119.018715 28530.810547 119.03698 7306.270508 120.019135 8818.444336 121.016258 23960.544922 124.075706 7262.555664 124.111725 86053.78125 125.106674 4297.410156 126.054749 6775.460938 126.091217 132464.09375 128.069702 7924.141602 128.106796 98396.9375 129.003769 4984.501953 129.038376 5560.147949 129.10199 80918.046875 129.11026 14896.317383 129.138123 23755.560547 130.034561 10864.180664 130.086197 128160.710938 130.12233 9395.688477 131.117706 119552.359375 134.028915 5063.366699 135.050522 5601.197266 137.047684 5452.52832 138.843536 4397.291016 139.02652 4770.391602 142.034729 35331.417969 142.122498 252929.109375 143.018387 5404.938477 143.036377 7557.844727 143.116928 35406.28125 144.014603 38599.492188 144.024582 6897.21875 144.101227 7205.023926 144.549881 8725.416992 145.034592 7829.861328 146.03476 8779.473633 146.065216 6189.931152 147.031723 69969.554688 147.050201 31478.013672 147.112366 17027.912109 148.044769 6207.555664 152.106796 215583.796875 153.111664 5651.565918 153.138824 5297.017578 154.087143 7998.507812 154.123459 5924.058594 156.049652 5701.074219 160.027695 25796.070312 160.063965 24533.552734 160.081589 6877.786133 162.024429 32604.035156 164.046036 6466.705566 165.041687 42686.242188 165.061676 6243.236328 166.001663 24522.976562 169.095886 5363.872559 170.065842 55826.113281 170.117294 596222.1875 170.153641 121820.242188 170.16571 40388.851562 171.033096 7347.767578 171.049866 26579.636719 171.099426 57602.992188 171.148834 2002480.375 172.096542 24684.958984 172.13295 37348.738281 172.152313 95073.476562 174.060608 24646.412109 176.03981 7567.800781 178.039246 6615.540039 178.073257 34459.703125 184.012299 83397.367188 187.059723 6169.841797 187.07605 7821.314941 187.09259 7722.557129 187.10968 79845.984375 187.14183 47228.519531 187.180145 43338.273438 188.058746 35242.136719 188.076599 42959.582031 188.092224 21603.691406 188.1147 22721.730469 188.127975 714409.125 188.175385 1823428.0 189.043442 39374.582031 189.073273 716832.375 189.122787 33244.585938 189.132416 23915.814453 189.1595 70596.867188 189.178772 95938.875 206.069275 7885.51123 207.02739 7175.33252 END IONS BEGIN IONS TITLE=CCMSLIB00016338954 PEPMASS=188.175 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0102) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338954 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338954 SCANS=549 55.018223 5023.605957 55.054668 20617.564453 56.049927 23744.4375 56.965176 222979.5625 57.033989 6490.213867 58.065514 273578.0 58.998173 4404.386719 59.068851 3958.483643 59.68227 2949.313721 60.042274 3467.196289 60.044746 34742.710938 60.081142 14038.318359 61.028812 5446.183105 65.757408 3240.287354 68.982368 4310.714844 69.033554 6931.762207 69.07016 8537.966797 69.982895 4345.782227 70.065315 182632.140625 70.979866 8624.483398 71.049355 4528.875977 71.068626 18928.693359 71.073143 21276.544922 72.04454 109284.78125 72.080971 2499049.5 73.028641 17787.154297 73.084312 40673.148438 74.060165 22598.765625 74.975571 4033.669922 75.044243 5739.625 75.091888 7806.260742 77.008423 3872.859619 81.033661 4868.114258 82.06517 35394.871094 83.049278 20802.552734 83.068466 4179.025879 83.08551 8347.907227 84.011276 6919.984863 84.044373 163205.3125 84.08078 400005.625 84.959709 145789.203125 85.013359 16180.443359 85.028412 41451.925781 85.047546 5957.213867 86.060074 22589.619141 86.09639 104904.953125 86.992699 23219.726562 87.044098 6857.504395 87.067795 8522.936523 87.993431 28220.630859 88.990387 33135.589844 96.044167 3092.515381 96.080956 4716.677734 97.028389 7769.9375 97.991577 5962.68457 98.059761 8403.459961 98.096222 15966.697266 98.975182 82345.046875 99.0438 5016.603027 99.091171 6467.980957 100.075554 1997446.375 100.591522 27401.994141 100.990868 262557.875 101.008331 33184.613281 101.024216 5747.013184 101.05883 4163.507324 101.072418 6004.533203 101.078621 50999.308594 101.107277 3513.840332 102.021683 34125.921875 102.054764 34489.03125 102.091103 20748.994141 102.970062 21124.175781 103.023872 133415.046875 105.003082 64150.28125 105.0215 15756.611328 106.00396 71873.96875 107.000771 72563.992188 110.059898 15695.946289 110.975044 13984.327148 111.044167 13629.441406 112.075737 23237.226562 112.111961 241807.796875 112.990997 6687.757812 113.008217 17211.71875 113.060287 3329.294678 113.115257 7192.181641 114.091225 767747.125 115.024025 29339.964844 115.094589 25233.199219 116.070473 415274.34375 116.985764 67916.898438 117.003029 4326.515137 117.021606 5500.229492 117.039482 181745.328125 117.066948 7463.97168 117.073967 87404.601562 117.102058 301999.5625 118.004036 6386.832031 118.040886 4421.211914 118.085625 30329.414062 118.105064 4478.086914 119.001335 132527.953125 119.018883 90793.328125 119.036873 22514.359375 120.01973 21808.072266 120.032341 4672.111816 121.016144 19939.021484 121.034637 37594.339844 121.504936 3433.999512 122.097084 4057.642334 123.013657 5215.790527 124.014671 15258.630859 124.023666 7685.258301 124.112022 60795.738281 125.011108 18839.664062 126.054794 58834.363281 126.091179 346782.875 127.058113 18939.458984 128.019348 13826.853516 128.036972 7919.193359 128.061905 5564.621582 128.070358 138743.0 128.106857 92032.59375 128.985931 32349.134766 129.002853 39414.308594 129.073853 86354.1875 129.10199 144173.609375 129.10994 10772.307617 129.138214 24150.15625 130.017258 4092.230225 130.049545 64096.984375 130.075623 16950.953125 130.086029 112988.859375 130.095779 4589.480469 130.122406 5325.465332 131.001953 8366.072266 131.018753 90302.640625 131.117737 155788.4375 132.019714 16184.952148 133.007034 5513.506836 133.015961 44196.777344 133.033905 26827.050781 133.59697 35476.171875 134.036316 5059.917969 134.097458 4663.323242 134.996002 26304.765625 135.032608 6799.054688 135.050064 156020.8125 137.011734 68469.210938 137.029388 6516.588379 137.047836 14444.509766 138.011932 4799.760254 138.02211 4285.171875 139.025299 4185.809082 140.024078 4990.173828 141.002762 4044.098145 142.016998 6384.532227 142.034851 79236.570312 142.086212 42779.644531 142.122528 741875.3125 142.15889 13780.794922 143.001419 17932.248047 143.018936 30297.029297 143.036133 12638.980469 143.054474 10863.3125 143.116653 51480.777344 143.128067 27132.171875 145.034439 40645.019531 145.068558 4968.211914 145.133347 4667.271973 146.035507 20042.589844 146.04718 4691.233887 146.080978 17162.166016 146.996307 79241.609375 147.013885 76299.296875 147.031799 105862.523438 147.049728 71374.6875 147.112762 30186.310547 148.012894 6895.256348 149.012329 6453.027344 149.02948 7808.348145 151.026947 13453.676758 153.005096 3830.196533 153.040344 5031.914062 153.102295 5279.460938 154.086411 17932.898438 155.021637 31558.400391 155.035995 7234.334473 156.001617 4613.244141 156.031784 64997.925781 156.980957 7110.877441 157.034683 17746.138672 159.013702 46710.972656 159.0504 15050.599609 160.015274 35088.316406 160.028214 14803.376953 160.045853 13925.922852 161.011703 76808.695312 161.029388 64094.214844 161.04303 4909.732422 161.048355 5585.40625 161.065674 55169.660156 163.007996 3749.325439 163.028061 5432.317871 163.044968 13690.53125 164.046844 6790.415527 165.006821 271693.9375 165.042206 81692.851562 165.059906 25548.984375 165.112228 6752.301758 166.008575 5670.129883 169.096725 14254.841797 170.081085 16773.816406 170.116791 5061.733398 170.165405 40295.296875 170.996307 4317.660156 171.012985 4621.588379 171.034286 5801.171387 171.050003 92565.625 171.149033 1803085.125 172.096054 25347.533203 172.152725 93551.890625 174.042709 20655.353516 174.991226 88308.671875 175.04541 14557.373047 177.024643 17595.996094 178.025558 25796.132812 178.039352 7894.558594 179.022415 80259.976562 179.039673 41111.386719 183.017166 75750.21875 183.14859 19448.953125 187.058456 26755.878906 187.105881 33351.089844 187.143051 7219.514648 187.180054 119901.984375 188.00975 96093.96875 188.060516 16512.785156 188.091949 58269.382812 188.129395 81737.8125 188.175446 1643079.375 189.006256 99211.664062 189.024033 46589.621094 189.04277 10085.657227 189.060272 125039.53125 189.076126 6691.69873 189.121994 68270.953125 189.160263 7471.393066 189.178864 88565.585938 193.002075 45022.207031 197.033096 16916.162109 206.021057 55334.382812 207.01683 48689.660156 207.034485 7371.149414 END IONS BEGIN IONS TITLE=CCMSLIB00016338955 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338955 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338955 SCANS=550 54.36031 885.002319 55.054684 9159.27832 56.049911 1931.111938 58.06546 16092.03418 59.787003 1106.833496 60.044579 1939.356934 60.0812 5604.731445 62.060318 1423.765869 64.10601 945.611206 65.477219 920.508362 70.065369 42619.460938 71.068748 5251.539062 72.044548 8804.888672 72.080978 295740.09375 73.084328 6128.689453 74.060196 2659.049072 75.09169 1278.321411 77.492699 962.562744 81.033623 924.289856 82.065109 1729.508667 83.049179 4695.765137 84.044403 15279.74707 84.080772 73972.523438 85.028725 1388.929688 85.083763 1243.126465 86.060036 6571.05127 86.096428 24974.076172 87.091682 1257.404541 88.075523 17573.865234 95.060486 1204.966431 96.080864 1106.709595 98.059959 1870.874268 98.096382 2093.655762 99.09153 1476.072998 100.075546 175975.96875 101.059555 16839.443359 101.070419 1400.11145 101.078812 4751.101074 102.054573 2577.775391 102.091805 1708.666138 109.076118 1202.691284 110.060005 1779.21936 110.096588 1203.315308 110.420593 1092.714111 111.054893 1354.855469 112.075661 9898.977539 112.1119 15199.101562 112.895569 28095.742188 114.091278 59204.15625 114.892975 30904.738281 115.086479 2046.428955 115.094742 1196.506592 116.070473 56447.261719 117.073997 10873.052734 117.10202 29943.494141 118.08622 7508.958984 119.018608 2056.524902 124.075089 2090.584717 124.112007 2375.887695 125.070793 2202.709473 126.054588 1451.115601 126.091194 37808.292969 128.070663 9754.426758 129.102142 17649.261719 129.138275 1928.270386 130.049805 22388.628906 130.086166 36249.050781 130.095734 1750.923706 130.10524 1595.513062 131.11792 11861.009766 139.086304 1169.713867 141.101562 1304.630859 142.086304 8216.196289 142.123123 1652.799072 143.117645 6392.354004 144.014313 1072.871216 144.065384 1353.959229 144.101852 1653.962036 144.112411 1168.268921 146.165298 1342.716431 147.112549 1699.17688 148.00386 1155.274902 149.786148 1217.037354 150.677429 1241.192871 151.086044 1039.371094 152.070724 1376.252808 152.107285 8486.477539 154.08577 3906.707031 154.122818 10081.700195 155.117538 6069.495117 157.096832 1665.483887 158.080399 1816.71167 159.11203 1499.286743 161.029327 1978.543091 166.012436 1516.94043 169.096832 5617.020996 169.133148 1497.396484 170.081131 5758.928711 170.117233 26506.650391 170.165634 1449.92395 171.113052 5267.611816 171.148956 139396.46875 172.096039 7813.784668 172.153992 1746.786255 184.012299 6585.425293 187.057724 4325.47168 187.107101 17824.773438 187.143646 13888.371094 188.059677 1545.074463 188.092056 12600.464844 188.110382 6045.924805 188.12793 54172.871094 188.144714 4240.943359 188.175522 156944.703125 189.023148 2023.239746 189.039658 1241.139038 189.072922 6722.908691 189.121857 21666.115234 189.158554 9470.957031 189.179245 9011.65332 END IONS BEGIN IONS TITLE=CCMSLIB00016338956 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338956 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338956 SCANS=551 50.081207 11852.799805 50.352882 8134.198242 55.054863 9291.078125 56.04987 12045.96875 56.965107 81830.234375 58.065529 1018683.875 59.068741 10765.036133 60.044743 18605.642578 60.081139 26395.416016 63.110867 9684.447266 67.740799 10058.785156 70.065338 50307.960938 72.04451 321197.5 72.080971 9698856.0 73.078102 15752.561523 73.084267 217071.84375 74.56041 12032.083984 75.09182 60161.390625 76.373604 11120.780273 84.080795 486131.4375 84.959892 147062.0625 85.028664 11096.49707 86.060303 12713.041992 86.09642 158518.6875 97.028259 155780.765625 98.059624 64798.535156 98.975334 95164.960938 99.091728 41716.996094 100.075577 8542219.0 100.990761 23676.396484 101.008217 23437.728516 101.072777 16359.699219 101.07888 226583.859375 107.000908 13425.754883 110.973991 11964.602539 112.111961 893478.25 113.115311 23313.789062 114.091263 2870208.5 115.094688 75244.257812 116.07048 20826.462891 116.985977 47840.226562 117.102119 1231191.0 118.105148 16545.921875 119.018951 56594.355469 126.054955 54011.707031 126.091171 54914.152344 128.069672 37179.804688 129.102325 54503.761719 129.138504 83568.570312 130.086243 164038.28125 130.122787 25751.470703 131.117752 580642.125 131.533676 11871.296875 134.996185 12383.080078 136.564224 11543.355469 140.070175 37158.1875 140.829178 10063.134766 142.035034 68695.015625 142.085968 18372.693359 142.122879 13301.063477 143.035507 14204.750977 143.117706 156516.65625 144.014511 24453.533203 144.506241 10846.505859 147.013931 24731.291016 147.051163 21487.136719 147.11261 16768.283203 160.027634 10775.826172 162.024521 20622.330078 164.02298 14646.405273 166.00119 14696.297852 170.165405 164276.46875 171.149063 7278074.5 172.152664 360470.6875 174.991348 58231.839844 187.074921 15874.954102 188.010223 17098.601562 188.091736 59534.515625 188.175568 7082103.5 189.007019 17300.505859 189.023438 13376.630859 189.073486 20752.644531 189.122421 24891.181641 189.159286 39879.828125 189.179031 380720.84375 193.000931 15276.237305 END IONS BEGIN IONS TITLE=CCMSLIB00016338957 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338957 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338957 SCANS=552 55.054916 17453.439453 56.965294 100143.898438 58.065563 1432661.0 60.044956 19473.271484 63.96452 13766.140625 70.065392 101213.398438 72.044632 424943.0625 72.081039 13195783.0 73.078094 23105.634766 73.084274 275865.6875 75.091904 80754.890625 82.065125 30777.65625 84.044411 34682.386719 84.080849 803309.8125 84.959702 27268.431641 85.013695 156169.6875 86.286835 15902.814453 87.993866 16411.984375 98.975357 35584.691406 99.091911 38212.25 100.075653 12310298.0 100.990997 73433.140625 101.078979 352343.09375 102.055138 19711.849609 103.023926 530275.0 105.003197 29912.630859 106.004456 17501.027344 112.075531 64827.75 112.112068 1139815.75 113.115494 25266.488281 114.091339 4176812.25 115.024254 23559.349609 115.094963 84074.140625 116.070511 219386.28125 117.03968 72936.460938 117.07399 21509.759766 117.102188 1631378.5 118.085884 24787.796875 118.105629 35034.933594 119.001457 23661.185547 119.018784 27347.609375 121.034454 104062.289062 126.055367 16818.867188 126.091301 822491.125 126.100197 32149.791016 128.107025 20221.404297 129.102158 40940.242188 129.138474 110548.382812 130.050034 147348.40625 130.086014 65912.648438 130.122421 140475.671875 131.017975 20282.417969 131.117859 787552.8125 132.121323 41843.957031 135.050293 69984.78125 142.034805 85284.65625 143.001221 22343.917969 143.11795 262380.21875 145.034988 37613.964844 145.134705 22149.087891 146.081482 22396.367188 147.050156 312283.71875 160.046829 17989.744141 161.012299 72514.632812 161.029739 280065.84375 161.065857 21279.183594 165.060928 80103.320312 170.165253 269107.28125 171.149185 10025259.0 172.096664 39129.519531 172.132843 26908.710938 172.136703 31601.294922 172.152756 540928.125 179.024384 32551.117188 179.039825 315247.65625 188.038101 92788.367188 188.17572 10060212.0 189.024338 209723.53125 189.042603 28588.701172 189.060577 461022.625 189.076782 24249.441406 189.123596 113423.757812 189.159744 732334.6875 189.178986 614109.1875 207.034805 32420.603516 END IONS BEGIN IONS TITLE=CCMSLIB00016338958 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338958 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338958 SCANS=553 51.715969 2901.93457 55.054646 50190.871094 55.484943 3480.279785 56.965157 116789.851562 57.033947 7964.03418 58.065536 308672.9375 59.049675 5600.415527 59.068798 3477.705322 60.044838 9089.043945 60.056076 6326.020996 60.081196 16299.5 65.159798 3808.349365 69.033775 4692.632324 69.070053 19088.806641 70.065331 85257.726562 71.049431 3676.520752 72.044563 95398.296875 72.080978 3215945.0 73.02861 8211.259766 73.084267 81554.382812 74.060219 6909.126465 74.234924 3592.783691 75.091736 21399.480469 81.03334 5810.131836 82.065102 21298.576172 83.049171 31474.025391 84.044464 9567.503906 84.08078 191521.28125 84.959732 131777.953125 85.013504 9961.876953 86.060196 19188.970703 86.096405 483759.0 86.992775 7016.851562 87.044022 7367.876953 87.099892 29649.675781 88.075623 108812.375 95.060028 6210.61084 96.105888 4241.089355 97.028168 72089.148438 97.991142 7740.154297 98.059906 33857.304688 98.096207 59018.386719 98.202957 4576.419922 98.97525 569110.3125 99.043999 7147.521484 99.091423 7354.303223 99.978821 4752.888184 100.075584 2792816.25 100.990936 24943.425781 101.008369 21955.589844 101.059601 104291.226562 101.072899 7890.795898 101.078789 64983.0 102.091164 6516.013672 102.970192 16608.078125 103.023941 80985.390625 105.003189 5890.643555 107.000496 5746.386719 109.075981 25167.015625 110.096153 7382.23291 110.974648 5054.4375 112.075638 18405.169922 112.111992 318463.5 112.991066 4959.160156 113.115288 7928.256836 114.091278 955025.4375 115.087616 4516.703613 115.094635 39507.144531 116.001709 4179.679688 116.070717 38472.414062 116.985786 441541.40625 117.020599 5192.598633 117.073822 5637.435547 117.102119 439557.59375 118.002266 6544.187012 118.035172 4950.475098 118.085907 39173.203125 118.104927 7077.075684 119.001228 17368.585938 119.018768 75462.101562 120.019531 18373.970703 121.016472 17091.646484 121.034538 27694.300781 123.091431 5074.998535 123.71743 3905.034668 124.024948 5640.214355 124.075859 4133.368164 124.11216 32486.416016 125.070496 4776.436035 125.99118 7157.239746 126.05471 30974.375 126.091087 24256.007812 128.002228 32568.101562 128.07048 27298.615234 128.106842 7109.026855 128.985687 17345.609375 129.003464 16896.662109 129.039368 9107.323242 129.102264 17237.013672 129.13826 35878.023438 130.034546 5390.336426 130.086273 78838.398438 130.122421 16278.160156 131.001328 17712.222656 131.019196 5052.631348 131.117752 188344.3125 131.991501 5479.839355 132.101608 8178.079102 132.12175 5618.996094 133.034439 18605.029297 133.996277 4276.450195 134.996368 205231.3125 137.011841 21462.0625 137.02829 5811.812988 139.025299 4138.838379 139.086502 6946.697754 140.070206 21957.238281 142.01767 32428.746094 142.034744 61893.453125 142.086105 6719.896484 142.122574 179421.828125 143.001617 18833.804688 143.019073 16200.853516 143.036026 5342.279785 143.057388 5019.351074 143.117249 65292.152344 143.126587 5126.505371 144.014221 7434.759277 144.101776 26375.308594 145.034073 19948.763672 146.012894 25695.839844 146.067078 7240.108887 146.164978 4575.150879 146.996246 24893.339844 147.013855 30240.630859 147.032257 34787.4375 147.05011 132738.359375 149.012009 17204.886719 151.086121 23217.203125 152.070557 4109.165527 152.090012 5145.344238 152.09494 4830.679688 152.10701 79093.25 153.0065 16977.048828 158.012573 6600.769531 158.030045 18048.708984 158.081375 22803.720703 158.996185 5029.282715 160.028107 138961.296875 160.045975 7245.765137 161.012085 36619.492188 161.03038 7708.341309 162.024536 6341.956543 164.023026 69472.671875 165.006577 52789.058594 165.043121 22104.736328 165.060715 48714.621094 166.001556 4243.231445 169.097061 38747.601562 170.012543 6154.71582 170.065475 16314.900391 170.081116 16700.746094 170.102188 7238.89209 170.117218 167974.65625 170.130737 8219.570312 170.151901 34537.535156 170.166611 43682.058594 171.049545 9289.488281 171.149048 2441786.5 172.13295 62650.582031 172.15239 123429.8125 174.04332 6626.820801 174.060211 5286.019043 174.990906 18566.591797 175.045273 5889.851562 176.04039 20421.380859 178.03833 55690.25 179.022079 19382.855469 182.033188 34666.089844 183.016785 5181.637695 184.012436 19830.736328 187.057663 21740.119141 187.074768 8393.49707 187.107681 65109.992188 187.142319 5479.399414 187.180222 10205.176758 188.023056 22452.205078 188.060364 21423.863281 188.076874 31902.744141 188.091812 47832.148438 188.110733 30114.082031 188.128265 212024.125 188.175537 2503441.5 189.00705 14869.546875 189.04332 58132.238281 189.060532 208161.171875 189.074509 24686.015625 189.134827 8655.936523 189.159607 37872.441406 189.178696 142974.640625 193.00148 5423.176758 206.033875 9822.789062 207.054184 34313.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016338959 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338959 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338959 SCANS=554 55.054638 7394.790527 55.624249 1172.26709 56.049877 5389.070801 56.965054 2237.472168 57.033741 2403.187256 57.110737 1080.538818 58.065552 62081.859375 59.068752 1587.554077 60.044762 6291.125977 60.055981 2815.956787 60.078884 968.127258 60.081158 14861.639648 62.614498 1242.470459 67.054459 1630.320679 69.033638 1565.877686 69.069817 1826.167603 70.065331 41472.074219 71.570526 1335.260254 72.044548 30678.642578 72.080956 1297520.75 73.078018 1578.305664 73.084236 28220.449219 74.060143 1880.687378 75.091461 1422.638672 76.039597 1845.604614 80.049355 1557.495483 81.033493 3085.079102 81.069916 2132.074219 82.065109 16782.035156 83.049225 5617.35498 84.044365 9830.728516 84.08075 127194.109375 84.959656 5162.41748 85.028564 2987.937744 85.06459 1918.099487 85.083702 1697.649048 86.059883 9020.084961 87.043991 11221.15332 88.039673 1785.064453 88.075607 5484.044434 90.054855 1712.446411 91.079109 1123.46936 94.065063 2969.718262 95.060402 1471.609985 96.080574 6638.590332 97.028358 8040.51123 98.059967 28033.632812 98.096146 2601.315918 99.0261 7337.078613 99.091324 3008.234131 100.075516 1187463.125 101.008179 18499.355469 101.05941 8598.8125 101.072952 2304.118408 101.078857 33945.753906 101.107147 1575.714844 102.054764 2920.422119 102.091148 5193.744629 103.023575 2090.512451 104.106728 21045.597656 105.110291 3092.284668 106.06485 2962.493408 107.07296 5098.817383 110.060173 1946.449341 110.096077 1776.787354 111.04406 1374.552002 112.038956 3095.075195 112.0756 22371.75 112.11187 53941.957031 113.008011 1545.213257 113.059784 2133.781738 114.05481 5377.79834 114.091156 172939.03125 115.023849 1404.946777 115.086472 2475.053955 115.09446 5402.525391 116.070328 5651.876953 117.102028 163335.234375 118.025795 1501.515381 118.105499 3171.065674 119.018806 35336.09375 124.075432 22221.691406 124.111145 1742.645752 125.059319 1339.870972 126.054413 2289.837402 126.091133 42765.214844 127.122498 7683.780762 128.070358 175607.421875 128.107224 10937.603516 128.114639 1211.999878 128.126755 1657.814209 129.003098 39774.917969 129.056229 2139.239746 129.065536 21483.039062 129.073959 5736.214355 129.102066 44054.742188 129.138321 8986.355469 130.049759 4620.09375 130.086014 58317.234375 130.122528 3170.583984 131.018951 6373.149414 131.117569 30937.605469 133.034363 10501.691406 135.032211 2276.588379 136.822174 1230.04541 137.028915 1928.991699 139.044601 7540.379395 140.052505 33202.363281 140.06987 2097.901123 141.056 2077.624023 141.536057 1526.35083 142.03479 15238.129883 142.086075 117623.8125 142.122406 7735.934082 143.018692 23483.462891 143.08992 5079.226074 143.117798 11257.444336 144.047394 2161.289551 144.078064 20385.679688 144.101776 7959.06543 146.996155 2308.898682 147.013611 79988.65625 147.112747 8147.729492 149.030014 1640.195923 151.045868 1401.970215 152.052429 14438.648438 152.070526 5644.047363 152.105835 1968.274292 153.101822 2307.939941 154.021652 2343.244873 156.97464 3264.562012 157.03421 1598.828003 158.095078 1381.790527 159.013763 6987.182129 160.045715 9774.299805 161.028992 15478.109375 170.031128 6179.819824 170.063278 283591.53125 170.080215 25002.765625 170.117493 25228.255859 170.132355 1869.059692 170.152023 1863.033569 170.165329 14339.922852 170.990143 7426.755371 171.025726 1598.563843 171.050842 2263.593994 171.065933 18991.630859 171.148911 585973.3125 172.096375 22274.177734 172.152832 26527.556641 177.023819 2124.848877 184.012177 3254.094238 187.107681 7371.02832 187.143524 25438.972656 187.180115 3064.472168 188.039307 6357.633301 188.073364 34091.828125 188.091507 88424.53125 188.12796 78089.179688 188.17543 447889.28125 189.00087 2568.45752 189.024002 7530.906738 189.040085 1501.425659 189.060715 3185.797607 189.074539 18460.115234 189.100739 15435.182617 189.123032 26217.017578 189.137589 3362.810791 189.159332 16238.12793 189.178558 23079.242188 END IONS BEGIN IONS TITLE=CCMSLIB00016338960 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338960 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338960 SCANS=555 55.054703 1948.091309 56.049877 1407.504395 58.062641 1527.283325 58.065521 33661.691406 60.044811 1877.838989 60.081203 4225.915527 66.642845 999.839355 68.049797 1741.521851 70.065361 16416.193359 72.044655 11342.296875 72.080986 391621.90625 73.084267 7872.310547 81.03363 1094.327148 81.044838 1179.442627 82.065247 1722.877319 83.049255 1713.57373 83.060303 1227.891357 84.04438 12863.654297 84.08078 46016.421875 85.028648 1470.22583 86.059944 6152.473145 86.096436 17625.464844 88.021576 1134.024048 88.075653 4325.494629 94.06543 1183.058594 95.060226 5722.734863 98.059868 2347.729736 98.984001 1855.030151 100.075592 325638.6875 100.981163 1149.579468 101.078934 5854.298828 102.054306 1802.946533 105.41066 932.906372 109.076012 15893.689453 110.060059 4676.493164 110.079185 3939.610107 112.075546 4994.852539 112.111946 23482.421875 112.895592 25877.429688 114.055161 4223.494141 114.091248 76955.851562 114.892929 23747.148438 115.094971 1689.91394 116.070549 6284.993652 117.102074 48193.148438 118.10585 1571.539917 123.091354 4570.018066 124.075226 2674.151367 125.070641 4929.680664 126.054848 2548.644287 126.091217 21417.699219 127.122887 5799.041016 128.070312 19597.289062 128.215012 978.006165 129.102325 4096.049316 129.138504 2028.101074 130.049683 9421.379883 130.08609 20078.300781 131.117889 16372.039062 139.086411 2599.966309 142.086884 7756.459473 142.09639 1010.693176 143.117416 5075.666992 144.113007 1336.902832 146.080994 1397.302856 151.086884 11102.985352 152.089798 2632.886719 154.086273 2102.27002 155.118088 2692.292969 169.097076 18220.802734 170.081131 5331.623535 170.100616 6083.091797 170.117554 11620.584961 170.164993 1914.123901 171.149063 241997.96875 172.096603 18264.777344 172.153259 8925.699219 183.570221 1087.168823 184.012146 2617.864014 187.107269 41358.011719 187.143448 8524.280273 188.075729 1694.454468 188.091614 16501.683594 188.110916 15329.511719 188.128036 47703.714844 188.175552 251629.5 189.068878 1316.406006 189.086365 1259.599731 189.121719 15684.599609 189.159393 6911.047852 189.178879 11932.989258 END IONS BEGIN IONS TITLE=CCMSLIB00016338961 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338961 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338961 SCANS=556 55.018234 1899.914062 55.054714 18861.117188 55.934994 2080.050537 56.049934 37866.863281 56.965351 5752.339355 57.033916 6649.209961 58.062656 2493.96875 58.065601 77119.53125 59.069016 1426.702393 60.044838 25852.792969 60.056034 11676.701172 60.081226 158341.6875 61.010979 1818.357666 61.02887 1956.086914 65.038589 1235.213257 67.054535 10683.314453 68.049751 3691.064941 69.033905 11871.126953 69.070168 17843.349609 70.025772 1475.053711 70.028923 12202.44043 70.06543 181160.875 71.013023 3211.617432 71.049583 5678.308105 71.06884 6963.604492 72.044678 50880.191406 72.081055 1932422.625 72.821541 1322.184082 73.028694 7314.022461 73.077904 8098.380859 73.084373 89698.8125 73.088364 3221.092529 74.023849 11206.947266 74.060257 20164.767578 74.071648 3555.065918 74.09668 1807.294922 75.044357 1439.357666 75.091904 3488.313477 76.039467 8074.765625 79.054482 2940.006104 80.049751 2392.200195 81.033691 9900.024414 81.045067 1848.445312 81.070038 7844.112305 82.065269 33056.824219 83.049385 9803.260742 83.060539 6910.739258 83.073044 2233.888916 83.085632 7026.901367 84.044525 146332.40625 84.080902 909098.3125 84.959801 8374.983398 85.028549 20868.101562 85.039368 1658.898682 85.064919 16220.185547 85.076485 1789.657471 85.084267 22615.523438 86.06012 23148.058594 86.096512 144918.828125 87.044144 17840.353516 87.055412 3198.522461 87.099838 5940.789551 88.021362 6134.510254 88.039467 18969.488281 90.091484 2349.448242 92.059975 2338.114502 94.065422 2790.310303 95.049187 6712.854004 95.060257 6124.551758 96.044342 3765.569336 96.080864 12196.202148 97.028549 8601.117188 97.039024 1687.686768 97.064865 2727.235352 97.07576 3325.54248 98.023468 6072.649414 98.054352 1871.267578 98.060104 31470.462891 98.096405 14464.853516 98.975281 7872.382812 99.026604 2868.02124 99.044151 3161.059082 99.055016 1921.375854 99.062904 1633.146118 99.091843 9423.134766 100.024315 3238.437012 100.038956 6621.248047 100.075676 1565382.0 100.591515 50007.109375 101.008339 2945.120361 101.06002 2514.677734 101.071548 12287.490234 101.078941 81021.03125 101.093536 2038.412231 101.107269 16140.078125 102.055 53825.449219 102.061737 2064.085693 102.091362 6531.394043 102.970123 1630.935547 103.02346 2494.647217 103.058426 2066.819824 104.052704 2802.453857 104.107025 24231.03125 109.028358 1681.432373 109.07592 7753.959473 110.023743 7114.083008 110.060326 12206.483398 110.071259 7936.563965 110.096283 2918.11499 110.593803 13113.147461 111.043953 7028.992676 111.091896 3262.105225 112.039391 7673.120605 112.068306 2712.902588 112.075691 52119.4375 112.087372 5206.430664 112.112061 79099.515625 113.000244 3516.750488 113.05954 3231.439209 113.070656 5546.941895 113.107498 3064.745605 113.115486 5468.438965 114.054985 17581.277344 114.091339 303449.4375 114.58886 9642.516602 115.063072 2672.289551 115.0867 8826.78125 115.094742 13329.088867 116.001381 1776.879272 116.019127 2958.789795 116.070648 20290.238281 116.952286 2335.494385 116.986183 3219.402588 117.019287 1419.064575 117.102226 278718.1875 118.026817 4762.130371 118.034714 2745.664062 118.08622 19438.058594 118.098808 1621.832397 118.105591 17832.669922 118.967621 2598.916748 119.01889 12062.177734 119.599228 3447.287109 119.974899 6307.321777 122.059967 2054.168945 123.044579 1807.474365 123.079231 1912.739624 123.594025 1699.810669 124.023125 1616.694336 124.038544 6531.046387 124.075645 30451.587891 125.034821 1771.270264 125.070831 5467.591797 125.107414 1711.613159 126.055405 12947.485352 126.091316 227195.09375 127.040245 1668.733643 127.049919 2681.606934 127.086586 9164.176758 127.123001 46487.15625 128.019806 2065.656494 128.070572 317738.0625 128.106857 21020.689453 128.126572 2115.034424 129.00322 6831.217285 129.055359 4091.565186 129.06572 38211.488281 129.074265 25456.421875 129.102188 341952.875 129.138123 10636.767578 130.049866 45939.386719 130.086258 571709.625 130.122559 16288.25293 131.019089 7093.871094 131.0896 6276.183594 131.117966 32681.757812 132.121643 1865.691895 132.588943 3786.511963 133.034439 8972.550781 133.596802 60535.738281 134.098099 11219.214844 135.091858 3482.64209 136.099396 2430.251953 138.091019 1973.634277 139.086807 2560.03833 140.052673 9785.62793 140.070374 2430.623047 141.065292 2825.013184 141.085159 1547.734131 141.101959 16944.152344 142.035675 4556.927246 142.049637 8901.755859 142.086304 228665.25 142.109756 6924.036133 142.122604 6541.438965 142.602097 3019.830322 143.018204 11202.947266 143.080383 2995.5625 143.090363 16556.175781 143.117966 40754.101562 143.604874 27291.423828 144.013977 10613.816406 144.026398 2258.683594 144.047684 2429.413574 144.065781 7955.181641 144.07695 3866.959229 144.101868 56066.867188 144.112839 3347.001709 144.138245 10285.648438 145.016586 2409.041504 145.034378 3680.234375 145.060165 1741.231323 145.074829 2188.603516 145.105515 2812.40918 146.029602 7097.621094 146.080688 2440.111084 146.16481 3274.578613 147.01387 11408.779297 147.101028 3345.79541 147.112717 93753.578125 147.594727 2857.575195 148.05986 6630.785645 148.115738 2936.641113 149.012344 2584.648438 150.090698 1976.006104 151.086609 5740.458008 152.070816 9070.292969 152.106354 2536.318604 153.102112 21123.185547 154.086517 7178.768555 155.01944 2683.200195 155.118057 9421.496094 155.591675 3532.472168 156.10791 18618.207031 156.60939 3492.63208 157.097733 3014.30835 158.09227 2258.196533 158.972336 8453.805664 161.029388 5569.223633 162.024902 9007.90625 164.963531 1902.98938 165.112671 27278.830078 165.6138 7409.027832 165.962357 1951.074585 166.001877 57098.515625 166.085663 5893.455566 166.485764 2139.25 166.607681 6111.471191 169.096527 26030.210938 169.108917 4754.395508 169.134491 1746.552856 170.048706 3296.047607 170.063553 99677.375 170.081085 63828.398438 170.094864 1966.129517 170.103546 3219.191895 170.117111 55200.175781 170.129272 6200.726562 170.165741 17400.322266 170.989258 2619.950439 171.065674 7028.223145 171.110229 17842.679688 171.149216 854912.25 172.061844 1947.090088 172.09668 60295.464844 172.107925 3487.674072 172.130325 3392.007324 172.153122 93663.796875 172.951782 7044.206543 175.118866 10619.240234 175.490585 2771.009033 176.982681 2896.942139 179.110016 2377.783936 181.996353 2805.985352 183.113159 7488.520508 183.149109 31755.625 184.012512 162716.953125 184.152267 3033.559326 186.967239 16976.236328 187.057632 146397.21875 187.10704 39771.316406 187.143448 94036.171875 188.060959 9649.510742 188.074463 25021.900391 188.091431 208119.546875 188.128708 46661.316406 188.17569 772278.8125 189.019608 12206.307617 189.07341 260373.109375 189.094666 13754.456055 189.122543 149059.3125 189.159683 320666.1875 189.178726 90536.9375 202.133713 2242.180664 204.978195 8678.323242 207.028137 12863.503906 209.091644 2397.532959 END IONS BEGIN IONS TITLE=CCMSLIB00016338962 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338962 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338962 SCANS=557 55.054626 7957.59668 56.049786 5954.837891 56.631252 4588.609375 57.816586 5345.097656 58.065548 404489.46875 59.06889 6883.020508 60.081116 12621.71875 60.947273 5915.001953 61.730484 4820.756348 62.537395 4916.178223 62.676968 5166.991211 69.070122 10150.860352 70.065285 52675.921875 72.044579 155234.171875 72.081009 5506922.5 73.078087 8946.158203 73.084351 135912.421875 75.092033 12680.337891 75.538895 6193.757324 81.697777 5697.902344 83.049454 7398.435059 84.080818 205656.734375 84.959846 30148.076172 85.013977 7029.541016 86.060196 7464.223145 86.096466 485715.59375 87.100075 10728.109375 88.990021 15053.436523 97.028572 6585.024902 98.09626 15419.764648 99.091599 14252.168945 100.075638 4861324.0 101.072723 15555.133789 101.078865 137370.625 103.02372 30115.142578 103.122993 6516.978027 106.017334 7065.04541 107.001022 22398.033203 112.075249 10455.651367 112.111992 404172.25 113.107071 7533.259766 113.114586 10307.708984 114.091324 1146382.25 115.024277 12726.575195 115.094627 31395.75 116.019249 10483.779297 116.070618 14303.30957 117.102203 710697.5625 118.086151 11920.504883 118.105614 24007.964844 119.018913 12356.53125 121.035004 10284.834961 124.037354 7050.73291 126.091187 77916.960938 128.106277 9717.024414 129.102371 56333.578125 129.137909 64018.710938 130.086487 67551.109375 131.117828 248647.28125 132.121155 7240.22998 133.034515 181601.390625 134.028763 7498.640137 143.103378 7777.616211 143.117722 77473.90625 143.365967 6705.725586 144.013611 31689.615234 144.101227 7175.006348 146.081299 7177.65918 147.013657 11362.007812 147.049942 12418.623047 151.045029 42167.554688 156.050293 31335.078125 159.050369 47339.351562 160.063553 24878.699219 161.029556 12836.924805 161.11264 12956.894531 162.024216 29229.761719 163.153259 6489.69043 166.001816 45687.382812 170.165314 88050.671875 171.100235 70963.210938 171.149139 3590709.75 172.133286 55828.5625 172.152863 197277.59375 177.059875 9127.770508 178.073532 11504.838867 184.012634 116435.15625 187.108612 15182.648438 187.142578 11792.125 188.036423 6568.664062 188.059052 15298.949219 188.175674 3255304.5 189.022308 11186.102539 189.060745 336573.3125 189.073929 23542.611328 189.123093 247841.734375 189.159302 65615.75 189.178635 177445.453125 206.068802 13331.574219 END IONS BEGIN IONS TITLE=CCMSLIB00016338963 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338963 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338963 SCANS=558 50.409313 720.950989 55.054878 1411.708496 56.049747 918.510559 58.065617 6907.598633 60.044842 836.964722 60.056023 1417.455688 60.081234 9968.099609 64.567635 748.676819 70.065475 12119.891602 72.044571 4231.114746 72.081032 132015.34375 73.084274 2290.804199 74.071617 1013.549988 82.064941 1593.251465 82.933037 911.197693 84.04454 1989.068237 84.080826 59166.417969 88.075516 1947.009399 98.059624 1662.320435 100.075653 107430.421875 101.008286 1165.78418 101.059639 1324.772583 101.078758 1489.19104 104.007774 1201.658569 112.075722 2100.75415 112.112175 8015.793457 114.091278 24875.582031 116.070549 2246.339355 117.102203 11830.695312 119.018837 4098.153809 120.003311 1828.606079 124.075172 1754.866333 124.111725 928.135132 126.054428 1310.684082 126.091362 20496.933594 128.07048 15864.014648 129.003082 6080.902832 129.102188 23379.931641 130.049149 1256.370972 130.086334 37258.121094 131.117645 4695.15918 140.070404 1216.458862 141.103348 952.749817 142.049576 1635.105225 142.086319 10426.03418 142.122833 1887.967896 143.089294 1203.660767 143.117859 2175.687256 144.11293 1587.60022 147.013504 9903.509766 147.11235 2148.875488 152.107132 1901.316895 166.002029 2291.630371 170.063644 1886.829224 170.117645 4977.003418 171.111679 1684.435913 171.14917 83392.179688 172.096222 1770.172119 172.152481 5167.104004 184.012436 13135.385742 187.108017 1617.576294 187.14389 1164.567017 188.037354 1195.013184 188.05365 1579.663574 188.091843 8623.532227 188.128479 10382.510742 188.175583 67621.664062 189.122101 7877.971191 189.136887 2077.711182 189.159607 12751.027344 189.17865 3852.470947 207.02771 1141.652954 END IONS BEGIN IONS TITLE=CCMSLIB00016338964 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338964 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338964 SCANS=559 55.054764 9099.6875 56.050056 7748.56543 57.033981 1905.6875 58.065552 44119.257812 58.068195 2048.246582 60.044907 11601.5625 60.056087 7555.166504 60.081215 56035.457031 63.115482 1170.629761 67.054489 1678.174805 68.049835 5680.036133 69.033707 1705.294922 69.070312 2104.21167 70.028915 1337.594849 70.065422 62271.949219 71.049332 1322.441406 71.068771 1513.866211 72.044617 22743.007812 72.081047 936512.0625 73.078209 2833.351562 73.084366 39028.65625 73.088181 1833.726318 74.02388 2245.260742 74.06031 6441.237305 74.071541 4755.564453 74.096184 1275.678955 76.039696 1477.400391 76.07589 2526.643799 82.065125 9016.504883 83.049255 4803.911133 83.060677 6398.694824 84.044441 27763.884766 84.080872 264629.96875 85.028404 1769.423096 85.064896 4756.214355 85.084282 8476.416016 86.055016 1573.77478 86.060066 30313.082031 86.096519 21605.007812 87.044235 2086.775879 88.039398 2258.096436 88.075783 2599.619141 88.190163 1247.824219 89.107513 2212.576416 94.065132 8416.226562 95.049026 1536.073364 95.060211 14757.397461 96.080879 2814.680176 98.05983 5291.890625 98.096275 1705.4823 99.026398 1377.651367 99.055054 2117.143066 99.091553 1848.047363 99.503914 1179.19812 100.024437 3074.630615 100.075615 797846.5 100.996834 1177.828491 101.008362 2462.328857 101.059601 6351.773438 101.071426 6533.227539 101.078857 42667.296875 101.107719 1423.92688 102.054741 4795.803223 102.091461 7395.959473 104.106819 17178.685547 105.003181 1443.047729 107.072609 1161.157593 109.076134 21930.089844 110.060043 8500.740234 110.071266 1905.561279 110.096046 1344.625977 110.593887 1984.759155 111.055161 2077.623779 112.039436 5859.306641 112.075462 17219.939453 112.086952 4903.975586 112.112076 25550.607422 113.059662 1573.606812 113.070496 1635.200928 114.054619 3043.370605 114.066154 83301.109375 114.091293 145075.65625 115.04985 1866.19397 115.086433 4690.976562 115.094391 2931.444336 116.019402 2005.796753 116.070518 40138.542969 116.951759 1461.87915 117.065742 2183.525635 117.073906 2177.173584 117.10215 134302.0625 118.02652 2058.584473 118.03476 5169.79248 118.085938 2022.871216 118.105667 6873.218262 119.019325 3946.168701 122.059982 2436.420166 123.055222 2002.595825 123.063156 2472.808594 123.091682 7241.046387 124.036888 2455.39209 124.0755 5091.780273 125.070709 6547.631836 126.021683 1455.987183 126.054871 2205.020752 126.06572 2188.677979 126.091286 55742.609375 127.086174 5325.837891 127.122894 54801.046875 128.01918 1485.858276 128.070526 86212.125 128.081329 9241.634766 128.106842 10714.788086 128.126236 5426.260742 129.003418 1869.880249 129.06575 73679.648438 129.074142 5738.803223 129.102142 109310.234375 129.138474 4906.436523 130.049255 6171.961914 130.069855 4895.613281 130.086182 173588.78125 130.122665 18815.162109 131.018906 1225.237183 131.118347 11256.558594 137.058411 1264.869385 139.044876 1327.846436 139.086395 9313.160156 140.052795 11811.414062 141.06575 2600.665771 141.102081 7789.328125 142.086319 59489.199219 142.09668 2525.755859 142.122452 3039.008789 143.018921 1925.065552 143.08046 2136.287598 143.090332 4419.226074 143.117813 14892.25293 143.604675 1508.953003 144.01387 6544.654297 144.065948 2851.276611 144.077393 1682.323364 144.101608 8636.863281 144.112152 3568.935547 144.13797 1439.335083 145.975082 1577.555786 146.029999 1293.05481 146.165024 1299.639648 147.013504 6728.571777 147.076447 7076.830078 147.112625 23302.451172 147.991013 6245.409668 148.003647 20716.722656 151.086594 14161.621094 151.097427 2158.495361 152.053116 1546.029907 152.069901 2336.224121 152.106339 1370.648682 153.053879 1280.229248 153.101974 9270.120117 154.086227 7585.522949 155.081024 2100.872314 155.117905 6968.351074 156.089386 1635.289673 161.029922 1998.491089 162.024399 7843.378906 163.985855 8989.698242 166.001892 230140.625 169.09671 21426.626953 169.108749 2110.426025 169.13266 1747.184326 169.985565 5662.664551 170.063446 116755.367188 170.079651 9030.344727 170.093307 12427.606445 170.117249 59250.0 170.131119 2866.331543 170.165131 11092.987305 171.065125 11020.557617 171.112671 12046.353516 171.149139 360110.71875 172.072159 2950.621094 172.096283 21203.132812 172.108932 2368.250244 172.132568 2758.818359 172.152908 38950.675781 176.982193 1681.418945 181.996704 26812.568359 182.981049 1962.005615 184.01239 768566.75 187.057098 16068.490234 187.074371 7712.231934 187.092438 2995.821777 187.107498 86448.851562 187.143799 120405.273438 187.179825 5389.566406 187.957016 6890.711426 188.035919 2859.290283 188.073181 12632.725586 188.090973 51151.671875 188.103592 10098.883789 188.128006 24229.607422 188.146545 13489.513672 188.175552 317333.375 189.017639 50239.78125 189.073929 14912.53418 189.100952 11218.837891 189.122269 72348.46875 189.159348 184371.265625 189.178253 41215.5625 202.022003 2662.318115 204.978622 1512.908936 207.028427 69174.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016338965 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338965 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338965 SCANS=560 54.380699 1808.700684 55.054981 36461.632812 56.050156 9937.660156 56.965477 2186.331543 57.034367 2092.978027 58.065876 60484.710938 59.049923 4411.975098 60.0452 8286.039062 60.056477 5700.525391 60.081516 24844.166016 61.982159 2180.800293 66.77021 1919.686035 67.054916 6544.313477 68.050186 5126.883301 69.034317 3060.499023 70.065781 110073.257812 70.548065 1748.084229 71.049767 3334.024902 71.069077 3196.516357 72.044975 35877.152344 72.081429 1442601.25 73.078506 3443.196289 73.084732 29052.498047 74.060654 5752.056152 75.092438 2759.828125 79.054916 2621.229004 79.405281 2025.822144 81.034088 6547.826172 81.045021 2573.812256 81.070663 3698.040527 82.065689 33689.488281 83.049728 22156.230469 83.060989 3132.506592 83.086105 3338.620605 84.044746 11233.018555 84.081329 291355.71875 84.960152 11330.582031 85.029106 4847.681641 85.065399 5952.80957 85.084663 6147.525879 86.060493 13414.470703 86.096924 9345.177734 87.044563 3638.838135 88.076202 65109.300781 94.065521 2117.447998 95.049553 2155.2771 95.060814 6032.464355 96.081184 6689.248535 97.028877 3273.44165 98.060516 9599.095703 98.096924 5059.34082 99.068298 2777.126709 99.091927 5640.934082 100.076088 1293067.875 100.358055 2091.466309 101.009186 3312.196289 101.060097 82983.367188 101.073296 3564.457764 101.079208 27619.84375 101.107849 4918.182617 102.05542 3468.239014 102.063103 2343.557129 102.970459 3199.830078 107.001144 2592.944336 109.076218 5747.186035 110.060143 6186.476562 110.071655 3936.478271 110.079338 2134.822754 110.096855 3453.571533 111.044357 5299.312988 111.055702 2100.036133 111.091797 2301.12085 112.039429 3774.205811 112.075989 27592.9375 112.087402 3481.103271 112.112358 48346.265625 113.060432 3471.216797 114.055107 4814.029785 114.091576 151957.890625 115.062775 2300.280518 115.087051 3073.520752 115.094498 4521.829102 116.070869 18339.78125 117.10247 186253.6875 118.086182 3541.708984 118.105843 4021.267578 119.018936 8273.50293 123.079155 30604.193359 124.075974 21634.152344 124.11248 4957.400879 125.071037 3898.989258 126.054291 2886.574707 126.091446 120691.4375 127.123306 10577.416016 128.070709 312602.6875 128.107239 16063.753906 129.003433 6666.923828 129.065872 22740.722656 129.07457 9688.892578 129.10228 112905.890625 129.138641 4145.890137 130.049637 10278.962891 130.086304 113030.398438 130.122543 2973.220947 131.117935 29841.695312 133.03476 7486.773438 141.10199 3321.098633 142.034515 6816.987793 142.086227 165740.34375 142.122696 24880.365234 143.089798 7241.836426 143.117889 14379.780273 144.014282 3415.13623 144.101913 30514.414062 144.112564 2405.312744 144.138474 2220.285156 146.080841 5178.202637 146.094376 2676.013184 147.014008 11387.34082 147.11261 21561.597656 151.045578 2716.637939 152.041611 2693.580322 152.055542 2633.960205 152.070709 6179.119141 152.106857 6224.783203 153.102112 7661.702637 154.085876 4250.543945 155.081146 4862.007324 155.117554 2933.554199 156.077194 2312.916748 157.069366 2751.150391 160.045792 6815.683594 161.029251 7958.215332 162.02449 3464.333984 162.993286 3373.600586 163.085983 2858.013184 169.09671 4218.519531 170.063995 19080.205078 170.07869 14112.569336 170.117447 116470.226562 170.165253 10577.063477 171.025513 3129.45166 171.111237 32730.601562 171.149094 610545.1875 172.04303 2538.900391 172.096649 12645.604492 172.152695 27284.041016 183.967834 2294.240723 184.012756 9874.296875 187.106888 21814.609375 187.143524 31714.072266 187.180817 5246.972656 188.039978 5936.126465 188.07373 9612.138672 188.091446 161359.28125 188.128082 622666.25 188.175613 516735.28125 189.061981 3352.185303 189.098511 7457.449707 189.120819 66773.945312 189.136383 12074.229492 189.159653 41902.347656 189.178726 24763.359375 206.005112 2651.735352 207.001083 2847.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016338966 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338966 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338966 SCANS=561 50.614887 900.91571 55.054794 6478.141113 56.049953 7868.121094 56.96524 13351.182617 58.065598 62462.464844 60.044895 9033.072266 60.081226 59108.324219 60.083496 1280.976318 67.054634 1882.797363 68.050133 1124.227539 69.03389 1622.300659 69.597816 1058.360962 70.06543 186050.75 71.049683 1599.253052 71.062492 1463.981445 71.06871 19187.902344 72.044655 23161.748047 72.081055 693481.625 73.028503 2019.397217 73.084251 14069.213867 74.060287 1876.267334 75.091896 2775.902344 76.325539 1355.789551 82.065346 14363.171875 83.049072 6111.483398 84.044487 23897.640625 84.080887 252234.328125 84.96006 2391.108154 85.028664 2914.517578 85.064896 2853.101318 85.08416 1511.884766 86.060005 10376.567383 86.09642 3154.720215 86.992744 1319.773438 88.039497 1352.477173 88.076027 1618.309082 94.065308 1668.484863 95.060036 1748.850342 96.080696 2067.622559 97.028145 2274.720215 98.059959 1571.429077 98.096199 2154.1604 98.97551 4800.625488 98.986778 2287.683838 99.026466 5315.725098 100.075676 582992.875 100.591393 12925.720703 100.990959 5090.592285 101.008324 13135.587891 101.059898 1172.974976 101.078911 8925.611328 102.054886 8766.602539 102.0914 2308.138428 103.024071 2172.95459 104.106934 13737.164062 105.003235 3182.041016 105.069283 1475.467285 106.004303 1214.279541 106.016655 1148.920044 107.000679 9275.324219 109.07605 2662.937988 110.060104 4801.857422 111.044594 1434.921753 112.006996 1350.89856 112.038048 1647.244873 112.075836 13858.329102 112.087143 1612.41272 112.112068 56504.160156 112.868042 1235.321045 113.008575 1846.164917 113.059479 1887.944946 114.054893 5879.395996 114.091347 195134.40625 115.086403 5931.616211 115.094254 3136.4021 116.070602 109848.929688 116.985779 5827.913086 117.06633 2142.831543 117.073868 19708.697266 117.102188 77081.882812 119.001442 2648.933838 119.018921 27871.009766 119.030121 6782.388672 124.036827 7574.147949 124.075356 12887.541992 125.01181 1399.335327 126.054337 2073.006836 126.091263 64060.460938 126.100967 2239.941406 127.122925 7520.915527 128.070557 118666.6875 128.106873 12922.917969 128.986725 2457.477783 129.003296 27626.015625 129.055893 1750.340332 129.06572 8378.814453 129.074387 2990.62207 129.102234 71208.0625 129.138657 4979.577148 130.035294 2475.83252 130.049789 24757.53125 130.086227 134405.046875 130.12265 7007.146973 131.018661 3039.095947 131.11792 33966.417969 132.051071 1414.125366 133.034424 8346.307617 133.59668 11823.532227 134.098236 1423.696289 134.997314 2694.923828 135.007553 1954.676514 137.029312 2945.219482 137.039658 1441.033569 139.04451 2718.530029 140.052765 20558.982422 140.070267 1280.344604 142.034805 5605.944336 142.086304 73144.179688 142.12262 7728.638184 143.018829 19872.783203 143.089691 4695.405273 143.118088 13812.404297 144.014099 2258.972168 144.138351 11534.070312 145.035126 1957.958618 146.01236 7389.657715 146.081512 4506.441895 146.996399 2923.462891 147.001495 1863.515625 147.013733 53801.761719 147.025177 21054.587891 147.112717 15418.298828 148.026031 2059.371826 151.045044 1383.840454 152.05304 10824.545898 152.070663 1577.692139 153.102005 2924.210693 154.086334 7601.59082 159.012985 1418.805054 160.0457 4909.080078 160.063889 7560.550781 161.029083 11904.021484 162.024506 2123.628662 164.022705 1942.452637 164.993408 1609.352417 165.006973 11135.923828 165.036392 2104.690186 165.112686 5321.782227 166.001923 7858.151855 169.096481 8769.419922 170.03183 9571.834961 170.063446 210012.4375 170.117752 14607.780273 170.165436 9523.145508 171.009567 1487.662598 171.024796 2769.173096 171.065857 9451.488281 171.149185 407585.625 172.096527 27050.708984 172.152802 18109.03125 178.07402 1939.610596 183.0177 2735.265625 183.149185 7683.916504 184.012482 35555.339844 187.107758 38479.433594 187.143631 24149.261719 188.008499 2319.448486 188.022781 5057.384277 188.038696 7646.875 188.057526 7297.883789 188.074249 20193.150391 188.091537 48172.417969 188.109558 8568.945312 188.128418 32180.679688 188.175705 355273.375 189.019165 17807.8125 189.037079 8557.520508 189.059479 2103.44751 189.073441 6469.347168 189.122162 43555.210938 189.159668 75607.601562 189.178406 14146.453125 190.002731 1487.907471 206.033188 1633.502808 206.069641 4502.295898 207.029312 5614.884277 END IONS BEGIN IONS TITLE=CCMSLIB00016338967 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338967 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338967 SCANS=562 52.129398 3553.569092 55.054699 29721.328125 56.050022 22830.421875 56.336483 3686.644531 56.965271 21284.144531 57.033909 5085.370117 58.065567 579352.5 58.998432 7168.071289 59.068954 4931.010742 60.044693 34802.769531 60.081188 18385.865234 67.054565 9728.259766 67.995003 4738.381348 68.982361 5451.224609 69.033455 4287.818359 69.070152 4653.374023 69.603073 4509.313477 70.065399 218345.21875 70.980095 4134.702637 71.068787 33383.160156 71.07267 6181.054688 72.044655 192314.875 72.081024 730964.3125 73.028557 5954.35791 73.084198 5793.095703 74.060036 16771.607422 75.091949 38535.789062 76.075897 21949.029297 77.008553 20725.017578 81.033928 5876.888184 82.01371 4912.228516 82.065224 27340.984375 83.049339 17264.537109 83.085419 6427.236328 84.044418 123270.023438 84.080849 554298.0 84.959717 6368.200684 85.013512 89583.40625 85.028557 24803.175781 85.084534 3931.648682 86.060005 18070.292969 86.09642 50597.199219 86.992813 31802.189453 87.043648 4666.27832 87.067703 4086.972412 87.993591 5438.945312 88.990143 7153.457031 91.024017 8863.650391 96.080948 5921.417969 98.059662 4762.671387 99.044044 8633.139648 99.091431 8426.84668 100.024178 7440.5 100.039482 4887.111328 100.075615 722215.4375 100.591408 35007.433594 101.008301 30108.513672 101.078987 21054.582031 102.021889 6490.237793 102.054985 25749.3125 102.091484 5355.657715 103.023964 532467.0 105.003136 57179.253906 106.00396 25512.576172 107.000809 33442.410156 109.077034 4422.57373 110.059967 10498.582031 110.095757 4403.852051 111.043915 6578.716309 112.075813 42234.605469 112.112022 457918.125 113.00779 5925.708496 113.034401 7137.338867 113.115356 21711.925781 114.091331 2265324.75 114.588753 5158.440918 115.024033 55403.527344 115.087158 13593.59082 115.094757 50571.175781 116.070587 224946.53125 117.039597 89756.398438 117.074104 49525.445312 117.102005 61082.570312 118.034943 7225.362793 118.086052 47114.722656 119.001495 7463.472656 119.018959 39153.0 119.029007 4142.487305 120.032257 8295.866211 121.016556 6164.141602 121.026184 8822.703125 121.0345 182382.171875 123.013611 5384.055176 124.075371 5708.884277 124.112053 21862.953125 125.096382 4375.334473 126.055092 30574.771484 126.091301 687506.625 127.086494 9280.595703 128.019562 6038.266113 128.070297 50659.023438 128.107101 39024.175781 129.003372 27533.957031 129.101898 22825.005859 129.13858 45563.988281 130.016602 5398.847656 130.049973 42950.527344 130.086243 97789.382812 130.113571 6884.503906 130.122635 151097.734375 131.018814 95626.039062 131.055161 44911.265625 131.117844 328052.5 132.121567 6285.148438 133.034576 38815.8125 133.596558 61785.132812 135.050339 64531.015625 139.086014 5169.244141 142.034821 49146.980469 142.085739 20086.351562 142.111404 9068.650391 142.122665 248520.71875 143.001938 5762.100586 143.018784 46966.613281 143.036484 4840.375 143.117554 117060.828125 143.126495 9404.083984 145.034958 40883.621094 146.081436 19029.185547 147.014114 45007.042969 147.023743 12025.407227 147.032837 7606.935059 147.050262 121382.945312 148.026123 5747.678711 149.029648 38070.058594 149.06601 39237.875 152.070068 6616.726074 154.085953 17934.798828 156.040375 38508.796875 156.107803 21753.152344 157.03447 18078.554688 159.013947 36454.832031 159.05043 30052.160156 160.046188 21393.822266 161.012924 14267.359375 161.029449 320991.53125 161.065567 58932.074219 163.008469 6902.994629 165.060959 46550.464844 165.112976 24139.748047 169.097046 9789.911133 170.029892 10612.769531 170.081116 19458.369141 170.117584 24738.589844 170.165253 66648.664062 170.996552 9963.942383 171.049347 10146.525391 171.14917 2636396.75 172.097183 44577.3125 172.132446 10023.09082 172.152878 135851.84375 174.031494 7967.408203 175.045456 59035.582031 177.023819 9835.978516 177.038193 5278.986816 177.061127 5615.025391 178.061157 6757.408203 179.039932 351522.8125 179.074738 10951.587891 183.149277 29146.011719 187.057571 25838.300781 187.106873 37077.003906 187.143631 18800.681641 188.009186 5585.772949 188.039062 58858.078125 188.055923 60964.167969 188.090759 32463.357422 188.129898 60945.019531 188.17569 2935380.75 189.006866 41578.367188 189.024063 261294.890625 189.042557 10974.650391 189.060883 246552.78125 189.123428 101404.242188 189.159882 928611.75 189.178299 165310.359375 192.042267 6680.805176 207.017929 7014.698242 207.034775 44886.378906 207.05278 14020.158203 END IONS BEGIN IONS TITLE=CCMSLIB00016338968 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338968 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338968 SCANS=563 53.312847 1146.905273 55.018406 1241.19519 55.054722 19862.511719 56.04995 20305.517578 57.033806 1195.641602 58.065598 39199.882812 59.069077 1176.904785 60.044964 15301.763672 60.05611 10097.177734 60.081257 96563.703125 61.010941 1103.343262 67.054527 5269.424316 68.050049 1467.429077 69.033997 2968.892578 69.070244 16191.073242 70.029114 1591.110474 70.06546 163559.359375 71.0495 1266.869751 71.068909 6983.363281 72.044647 30182.214844 72.081085 1399959.25 73.078232 3427.171387 73.084427 53628.234375 73.088409 2427.815674 74.024025 2584.191162 74.060234 14453.967773 74.071564 1595.949585 76.039284 1873.745972 76.075859 1925.241821 81.033752 2195.807617 81.04493 1349.646118 81.070152 1806.753052 82.065399 11953.958008 83.049232 2316.304443 83.060699 1826.44397 83.08548 1685.12085 84.044518 49850.21875 84.080917 526644.875 85.028412 2352.935303 85.047668 1725.496826 85.064949 7545.318359 85.084358 13423.107422 86.060135 10344.817383 86.096542 151256.046875 87.044136 6809.366699 87.055191 2398.62085 87.099922 6071.828613 88.021698 2717.331543 88.039398 10013.790039 88.07608 1324.813354 90.055099 1421.090698 91.070625 1195.29834 95.049736 1356.518921 95.060516 3107.615234 96.005684 1752.699097 96.044769 1484.921875 96.080353 4365.088867 97.039581 1281.658081 98.023575 1718.12439 98.060097 16799.521484 98.096542 10384.453125 98.398544 1180.501709 99.026611 1262.646484 99.043915 1892.539307 99.054825 1462.004883 99.09169 1905.154053 100.038963 4878.423828 100.075684 928456.75 101.072243 4479.191406 101.078995 50518.664062 101.107307 8854.724609 102.055016 8920.662109 102.09124 6393.006836 104.106964 23120.582031 109.076019 4945.04248 110.023651 7193.501465 110.06015 2922.596924 110.071007 2598.247314 110.593895 7882.903809 112.039238 6750.274902 112.068298 2481.989502 112.075638 41901.460938 112.086868 5205.149414 112.112022 33509.648438 113.000618 1598.758545 113.070473 2182.99707 113.107338 2983.127197 113.115273 1327.356934 114.054947 7137.649902 114.091354 201040.484375 115.063187 1752.995117 115.086441 5396.595215 115.094513 2879.15332 116.019592 1578.593628 116.070923 13191.620117 116.951569 1477.909302 117.102242 162629.84375 118.026291 4808.384766 118.086197 39726.921875 118.105186 10847.811523 118.573433 1498.013184 119.019341 1670.586914 119.974808 1817.071167 120.003136 2745.199951 120.081215 1488.841064 124.037079 10361.755859 124.075706 12063.033203 125.070732 2804.354492 126.054947 8504.263672 126.091309 172814.765625 127.08651 3086.353271 127.123055 21830.916016 128.070557 148582.890625 128.080322 5444.540527 128.106873 6781.515137 129.003723 2066.640381 129.065659 36899.476562 129.07428 11763.825195 129.102219 196206.453125 129.138687 5299.526855 130.04982 17630.863281 130.086258 344767.53125 130.122513 18155.880859 131.089767 6056.445801 131.117706 17793.894531 135.09166 1537.138916 135.576477 2749.375244 138.091095 2065.401855 139.08606 1703.609619 140.052383 6119.668457 141.065674 2519.425537 141.102264 15019.791016 142.049988 2025.069824 142.086319 99186.671875 142.123276 2003.478516 143.080627 1665.957275 143.089935 8223.428711 143.117874 45226.230469 143.605179 9322.219727 144.014069 2328.481934 144.065948 2720.592529 144.078217 10539.704102 144.101807 18548.318359 144.138443 7230.142578 145.074036 1664.744385 147.112762 80024.46875 148.00354 4767.187012 148.060196 3051.53833 148.116165 1549.94043 151.086014 1643.303101 152.070511 2000.370605 152.107422 1631.674316 153.102722 14771.532227 154.086456 5817.131836 155.08136 1549.137695 157.096893 4433.27832 158.094086 1932.755249 158.971985 5385.894043 162.025116 5214.111328 166.001602 14392.254883 166.086563 2843.421631 169.09642 2701.226807 169.109253 2142.850586 170.04863 1627.891357 170.063477 49541.582031 170.080917 24440.244141 170.117432 31217.740234 170.165573 9777.418945 171.065735 6988.365723 171.112488 10087.055664 171.149231 476555.28125 172.096802 40327.8125 172.132736 3787.098633 172.15303 46919.085938 175.118942 2768.579346 176.98291 1425.31665 182.128082 2163.194092 183.112823 7651.029785 184.012466 42387.378906 186.911804 5134.032715 186.967728 2202.592773 187.039307 1971.169434 187.05748 63245.832031 187.071609 2193.341064 187.107132 44052.648438 187.143829 60993.488281 188.036926 9716.589844 188.05838 1925.89917 188.073746 10103.634766 188.091507 88812.890625 188.10939 5564.882812 188.127563 29940.902344 188.175674 412309.0 189.017914 5629.510254 189.037262 3058.553711 189.073502 133255.421875 189.09552 6198.245605 189.099518 5710.018555 189.12262 106776.953125 189.159637 249384.171875 189.178589 54976.878906 207.027954 5230.077637 END IONS BEGIN IONS TITLE=CCMSLIB00016338969 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338969 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338969 SCANS=564 55.435513 866.490479 56.965309 2249.255127 58.065487 4064.891846 63.325581 808.713135 70.065315 4163.172852 72.080971 58241.292969 84.080772 7807.952637 86.059959 830.325989 86.096436 5795.728027 88.02153 917.122925 98.060211 983.416931 100.075569 46085.867188 112.111977 4959.322754 114.091255 12593.898438 117.101959 9363.81543 124.075638 1497.02478 126.054886 1072.796997 126.09124 1946.628052 128.070358 5718.005859 130.086472 1420.540405 131.118256 2054.14209 140.934631 883.688721 142.122299 11346.759766 170.996368 5199.388184 171.148911 36575.753906 172.151749 1318.225708 188.074356 1206.013306 188.091721 1331.171387 188.127625 4257.423828 188.142441 1165.392944 188.175369 35747.679688 189.006531 15432.535156 189.139038 1109.730225 198.363953 1064.927002 207.016769 4198.909668 END IONS BEGIN IONS TITLE=CCMSLIB00016338970 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338970 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338970 SCANS=565 56.965321 1959.858032 58.065598 30381.871094 58.995308 1325.18396 60.04488 2760.644043 60.055843 1255.969971 60.081192 7126.671387 69.2202 1143.9375 70.065422 11201.888672 71.049362 1159.510864 71.632729 1077.721313 72.044601 17781.117188 72.081024 534057.25 73.084297 8422.205078 74.060226 2762.900146 74.071182 1223.813354 81.033737 1416.885132 82.065193 2149.134766 83.04937 1292.121826 84.044525 6139.969238 84.080856 65272.011719 84.959785 4709.942383 85.028458 1858.524292 86.060097 12149.55957 86.096367 1442.181274 94.064796 1899.513184 95.060371 2414.517334 96.080582 1660.912109 97.028641 2659.262939 98.059906 2290.73999 98.975266 2401.413574 99.026382 11205.573242 100.075607 488491.5625 101.008339 22525.839844 101.072891 1443.229858 101.079025 6910.850098 104.10685 1958.615112 106.065239 4764.072266 107.072815 8363.410156 110.059898 1867.586426 111.043793 1414.064575 112.039452 2460.099854 112.075623 8610.985352 112.112083 26703.330078 113.007912 1398.232178 114.055389 1314.679932 114.058479 1550.467529 114.066277 21405.712891 114.091324 103442.90625 115.094872 1819.816406 116.070404 5104.777832 116.986115 1555.283691 117.10218 64515.132812 119.018883 66940.117188 122.059563 1294.675659 124.075813 4836.235352 126.05423 1420.159302 126.091354 8703.720703 128.070557 55077.863281 128.10675 5245.705078 129.003189 66259.304688 129.065689 7474.236816 129.074142 2165.587891 129.102188 25199.113281 129.139191 1736.074585 130.049759 4019.310059 130.086243 31224.804688 130.122757 4412.584473 131.018814 12241.477539 131.117737 17550.875 133.034409 1577.340454 134.997833 1383.223999 137.029388 7671.362305 139.045044 9246.600586 140.052887 41888.875 140.069397 1275.951416 142.034622 8532.691406 142.086197 33870.15625 142.123352 1358.973389 143.018845 31187.449219 143.118011 6149.74707 147.013763 130768.632812 147.113083 2624.590332 152.052933 17050.380859 159.013916 8648.923828 160.045395 5235.168945 161.029526 22460.404297 165.024429 2022.008545 170.063385 395174.59375 170.117111 4521.549805 170.16539 7113.233398 171.013275 1431.133545 171.066406 22008.367188 171.149078 277887.40625 172.096786 2861.42041 172.152588 9984.485352 177.023865 1627.450073 184.012329 9443.240234 188.039795 4802.241699 188.073822 36616.664062 188.091614 35271.363281 188.128387 8155.984863 188.175629 229305.546875 189.023987 7285.152344 189.101288 1738.038208 189.123367 11716.120117 189.159714 33778.632812 189.17865 6834.767578 END IONS BEGIN IONS TITLE=CCMSLIB00016338971 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338971 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338971 SCANS=566 70.06543 2538.771729 72.044693 24383.910156 72.081032 265075.65625 75.091858 4130.724121 77.426132 2268.348877 80.430573 2254.269531 84.080879 76066.117188 84.085823 3042.831543 84.959831 28066.992188 92.687019 2755.523926 100.075653 185040.671875 102.96978 3988.168457 112.039719 2808.259521 112.112045 170798.6875 112.119926 5495.054688 114.091347 465738.1875 115.380089 2264.410889 116.75013 2421.908203 117.102211 19125.115234 128.019241 4493.115234 129.138733 5045.183594 130.122559 4166.0 131.108185 3421.081543 131.117935 76347.96875 142.017807 4453.204102 142.03479 2605.602539 142.759888 2549.087891 143.118057 22565.628906 160.028046 38066.636719 160.040482 2795.968262 160.047043 2937.432373 164.99173 5482.632324 170.029037 3543.994629 170.063171 3767.61084 170.165039 14337.327148 171.149216 697491.9375 178.037933 19376.777344 188.023865 3296.913574 188.04039 5014.614258 188.175735 693806.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016338972 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338972 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338972 SCANS=567 55.054745 6580.114746 56.0499 5387.375977 56.965233 1828.558472 58.065563 60633.804688 60.044815 6604.331543 60.056076 5421.99707 60.081196 26306.291016 63.638252 1188.28479 66.493019 1193.7146 67.054474 1853.499756 69.033394 1341.04895 69.070045 1563.085938 70.065399 51320.535156 71.068489 1847.092041 72.044624 33082.234375 72.081024 1194183.625 73.084389 17355.572266 74.060211 2159.750977 75.091797 2580.535156 76.039406 2046.123657 79.492073 1221.723633 80.04937 1450.758911 82.065193 17352.527344 83.049149 2786.786621 84.044479 10342.979492 84.080841 155528.578125 84.95993 2794.463379 85.028488 1679.779541 85.065002 4077.278076 85.084244 5481.349609 86.060028 6318.75 86.096558 1866.558105 87.043991 6715.766602 88.039246 1385.227661 88.07563 6408.618652 89.134926 1466.107056 94.064995 1810.589111 96.080467 5037.345215 98.060074 19970.408203 98.09642 2004.582031 99.026123 11445.37793 99.091522 2029.053833 100.075638 1041588.75 101.008324 6096.246094 101.059746 2774.174316 101.079033 21202.068359 102.054787 2152.699951 104.106888 24106.724609 105.110649 2686.778564 106.065002 6698.158203 107.072899 9768.258789 108.080635 1162.119751 108.590752 1413.896484 110.060051 2931.580078 111.044304 1820.153687 112.038857 2854.122559 112.075729 16865.392578 112.112015 47618.773438 114.055275 1994.139038 114.091278 145805.0625 115.094612 2181.229492 116.070312 7729.80957 117.102173 132139.78125 118.026245 2576.664307 118.105247 1881.748779 119.019035 8775.979492 124.023628 1516.777954 124.075851 21199.699219 126.055389 2232.873535 126.091232 50228.707031 127.123177 16196.637695 128.070496 177766.15625 128.10675 12960.642578 128.125977 1371.96814 129.003067 10346.071289 129.055725 1792.161377 129.065414 21386.835938 129.073868 3837.90625 129.092316 2089.850342 129.102097 65281.230469 129.138321 2851.572021 130.086243 64962.996094 130.122787 2368.565186 131.018723 2523.197998 131.11792 20983.054688 133.033844 2192.12793 134.307205 1291.470337 135.031158 1246.806152 137.534546 2117.526611 139.045044 15934.987305 140.052719 53846.167969 141.056046 3228.977539 142.03476 18213.490234 142.086212 135940.015625 142.122467 9357.487305 143.01886 5171.563477 143.034912 1381.00354 143.089722 5962.426758 143.118256 13242.201172 144.047638 4932.427734 144.0784 26000.957031 144.101898 8407.022461 147.01358 22250.498047 147.112732 10385.650391 152.052689 27231.162109 152.07045 4996.60498 152.106476 2291.442871 153.102402 2282.25 160.045425 11607.736328 161.029526 5522.729492 165.051117 2631.851562 166.001709 29746.017578 170.03363 9476.800781 170.063385 499809.5 170.080261 36461.757812 170.117386 34532.742188 170.164825 10817.836914 170.990479 2300.348877 171.066528 30415.457031 171.149078 498644.84375 172.096664 20844.535156 172.152695 21587.724609 181.996719 3247.406494 183.061172 1770.460327 183.998764 2442.606934 184.012375 100816.09375 187.10556 11175.928711 187.143906 49710.832031 187.180359 8797.463867 188.039795 8584.285156 188.073441 67265.117188 188.091644 108738.585938 188.10881 4344.276367 188.12822 70057.375 188.147217 13306.15918 188.175583 401555.375 189.019363 1727.431641 189.037704 1640.272339 189.07399 22671.634766 189.100815 13914.363281 189.123245 26585.648438 189.136185 5453.620605 189.159561 32942.46875 189.178848 19544.734375 206.050827 2540.484619 207.028656 8882.529297 END IONS BEGIN IONS TITLE=CCMSLIB00016338973 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338973 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338973 SCANS=568 55.054714 5437.102051 56.049911 7832.854492 56.965218 17844.128906 57.538704 1211.081665 58.065571 61943.859375 59.243954 1043.126709 60.044834 7134.870117 60.081181 54057.097656 67.054474 2382.10376 68.04985 1772.180908 69.033623 1525.075073 70.065376 175668.453125 71.049339 1121.199585 71.068687 24895.832031 72.044594 23534.597656 72.081009 688815.625 73.028603 1604.930542 73.084328 12209.869141 74.02359 1595.518188 74.071503 2734.62085 75.091919 2766.289062 79.687439 1096.554688 80.849129 1207.547607 82.065231 10646.574219 83.049156 2118.708008 84.044464 25501.408203 84.080826 233563.40625 84.959709 6316.47168 85.028824 2548.288086 85.064507 1837.212524 85.083977 2100.835693 86.059982 11587.630859 88.021973 1313.7771 89.442734 1198.730103 95.060379 1401.937866 96.080818 1638.763794 97.028275 2062.767578 98.059967 2452.683105 98.69471 1146.079468 98.975235 6045.076172 98.986519 1804.156982 99.026268 8060.252441 99.091316 4563.317871 100.07563 614703.3125 100.591499 11216.148438 100.990906 6112.006348 101.008339 11631.666992 101.059837 2219.889648 101.078911 13137.490234 101.093132 1527.591064 101.10685 1252.52002 102.054832 8424.408203 102.091301 3147.065918 103.024124 2567.592773 104.106934 17944.544922 106.004356 1439.291504 106.698257 1297.367188 107.001099 10626.480469 107.072906 2725.621826 109.076111 4793.478027 110.060249 3015.103271 111.043846 2615.064209 112.075531 19930.183594 112.0868 1496.200684 112.112068 52727.265625 113.115372 1278.352051 114.054977 7033.210449 114.091301 215574.1875 114.589417 1498.935303 115.086884 2465.905029 115.094643 6408.194824 116.001343 2265.89917 116.070549 91677.265625 116.985504 5500.710449 116.997246 2053.83374 117.073891 17311.226562 117.102196 83585.632812 118.034714 1977.067505 118.075066 1952.250732 118.105545 2769.147461 119.001808 2630.574463 119.018913 30613.253906 119.030304 2211.923096 123.091888 1256.483643 124.037308 5052.272461 124.075859 9368.138672 125.011917 2116.817627 125.020515 1645.45105 126.054649 2906.944824 126.091339 71171.023438 126.100655 2666.532471 127.122574 8054.984863 128.001602 5757.98291 128.070526 100141.109375 128.106842 12063.647461 128.986252 1857.895264 129.003113 30712.333984 129.053726 1486.643799 129.06543 6655.347656 129.07431 2362.744629 129.102203 72055.382812 129.138123 6912.612305 130.049805 18583.335938 130.086227 117916.1875 130.122726 9667.130859 131.018982 11894.238281 131.117828 32552.041016 133.034637 7395.679199 133.59671 14050.650391 134.995758 2093.193115 135.031662 1531.522217 137.029739 2474.193115 137.039902 1529.741943 138.054413 1579.578003 139.045029 5471.380371 140.05249 24169.464844 140.07016 1411.690796 141.102066 2330.548096 142.034607 6897.570312 142.086243 62617.175781 142.122314 1902.439697 143.018753 18737.515625 143.090118 1475.542603 143.117767 15766.929688 144.032242 1803.58728 144.112228 1480.591064 144.137741 12999.911133 145.069748 1635.467285 146.012253 7867.420898 146.029434 1646.336304 146.081528 2969.882812 146.995865 4147.650879 147.013641 56842.1875 147.024994 14924.216797 147.112701 8815.365234 148.026474 2161.743408 151.08577 2242.138184 152.052902 10426.180664 152.070343 2258.386719 153.102188 2546.269775 154.086777 9255.311523 156.107697 1367.208618 159.013565 5634.106445 159.031082 1411.280151 160.045151 5394.815918 160.0634 5529.211914 161.029648 14275.138672 164.022812 5893.454102 165.00647 11865.34375 165.036148 2584.669922 165.112 5036.546875 166.001709 12098.509766 169.097183 7330.663574 170.030685 7790.083984 170.063339 214067.28125 170.077957 7427.507324 170.117416 14843.674805 170.165024 10169.808594 171.009064 2259.757324 171.024918 5667.529785 171.065628 13415.697266 171.149109 430074.625 171.991989 1560.779663 172.096573 26578.974609 172.132141 1880.740112 172.152206 15963.90625 183.016891 2248.456787 183.149078 7937.661621 184.012344 42401.492188 187.107269 38365.375 187.143997 25516.994141 188.02179 2919.810547 188.039825 5981.003418 188.058853 5235.655762 188.073837 17063.380859 188.091476 42569.351562 188.109314 9714.498047 188.127975 27662.529297 188.175568 377887.25 188.955429 1944.588013 189.018982 19844.994141 189.037323 8339.404297 189.058685 2231.087158 189.073441 8434.297852 189.122238 37421.410156 189.159668 88741.78125 189.178131 13687.189453 190.002228 2072.390137 206.033707 2347.331787 206.068634 5643.294922 207.028992 6186.196777 END IONS BEGIN IONS TITLE=CCMSLIB00016338974 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338974 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338974 SCANS=569 50.436657 793.384277 53.731987 978.520935 54.378811 1328.434814 55.054665 1285.390381 55.533283 791.514893 56.049759 1761.275146 57.052807 919.008728 58.062885 1697.687988 58.065525 28081.058594 60.044937 1088.997559 60.081158 11684.044922 60.311642 956.935791 61.887196 930.073792 62.320583 878.890015 70.065369 6353.673828 72.044586 16663.498047 72.080948 584336.875 73.084297 11901.969727 74.07151 1379.001221 84.044403 1893.081055 84.075867 2180.991455 84.080772 57701.847656 85.028595 1388.322632 85.084213 1285.447388 90.467285 1095.739136 97.028465 9386.462891 98.059937 4661.832031 99.091454 1639.568726 100.075539 512903.9375 101.008255 9930.261719 101.078941 14856.043945 111.433098 1011.859985 112.111862 24991.738281 114.091209 69590.164062 115.094513 1811.687622 116.070335 2308.498291 117.102066 69708.609375 119.018761 18334.140625 120.002907 1943.958496 126.054581 2620.319824 126.091194 5921.264648 128.070389 1898.051636 129.003098 30476.009766 129.065567 1064.661255 129.102142 12105.835938 129.137924 2651.778809 130.08606 35485.917969 131.018707 5203.000488 131.117615 14497.908203 137.028976 1270.689697 140.070099 2516.429443 142.035065 1497.180176 142.086456 1663.314941 143.018692 12249.463867 143.117401 1928.734619 147.013657 47617.265625 147.112244 1749.555542 158.080307 2680.955811 159.013931 2290.19873 160.04509 1657.57251 161.029099 5518.808105 166.001495 4860.262207 170.029526 2179.523682 170.063202 4325.492676 170.080597 1543.057129 170.164978 7806.652344 171.148941 282107.875 172.107925 1192.871704 172.152725 15353.137695 184.012207 22384.355469 188.039505 1338.001221 188.091583 7241.925293 188.175446 230475.1875 189.023132 2229.653076 189.121765 4144.29541 189.136307 3213.561279 189.162338 13496.261719 189.176025 14568.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016338975 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338975 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338975 SCANS=570 56.965107 1494.760986 58.063454 666.086548 58.065556 10868.005859 60.044731 1212.138062 60.081154 15915.131836 63.92944 734.777222 68.049599 1183.870239 70.065392 12768.868164 72.04467 4361.879883 72.080963 170990.9375 73.084221 4724.744141 74.060135 1290.651978 74.071266 6297.336914 82.06498 2051.048584 83.3414 937.698242 84.044388 2286.770264 84.080788 87796.210938 85.028412 915.97522 86.059937 1294.814331 86.096275 5463.137207 97.027977 1987.387329 98.059761 2521.238525 98.974899 2088.613281 100.075562 135620.125 101.008247 7019.64502 101.059563 1641.64563 101.078621 2272.310547 104.008377 2366.105713 105.7481 1119.400391 112.075661 2102.313721 112.112259 8729.931641 114.091217 29157.476562 115.086044 1208.496948 115.094482 1057.446533 116.070518 9588.448242 117.102158 18366.048828 119.018837 13182.666016 126.054581 2595.287109 126.082535 1488.818604 126.091187 34068.914062 128.070374 21835.224609 128.984772 1014.19043 129.003036 19031.521484 129.065704 2109.958252 129.102051 17107.476562 130.08609 43241.683594 131.018723 1747.239258 131.117767 4681.294434 142.032532 12858.735352 142.050217 1716.954956 142.085815 13490.224609 142.122864 8570.148438 143.018951 7741.495117 143.117477 2101.974365 144.102844 1322.046387 144.112473 7690.682129 147.013657 27361.744141 147.112701 4725.442871 158.092209 1089.423096 159.01384 4790.297852 160.045563 1330.575806 161.028778 5313.186523 166.001877 17859.919922 170.028854 1416.30249 170.062531 1351.340454 170.080963 1880.878662 170.116531 5240.663574 171.149002 92352.265625 172.152588 5314.039551 181.996094 1628.907593 182.626343 1092.709473 184.012268 50021.273438 187.057297 2348.532227 188.038147 2087.962158 188.055283 1588.312622 188.090958 11300.862305 188.12854 10644.435547 188.175385 81127.84375 189.019821 2079.59668 189.036423 1801.400513 189.073044 1272.725952 189.122391 5812.740234 189.137421 9199.625977 189.159393 19279.998047 189.177841 3883.744873 207.028229 2024.85437 END IONS BEGIN IONS TITLE=CCMSLIB00016338976 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338976 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338976 SCANS=571 54.84621 767.466797 58.065533 10906.833984 60.055996 1312.682007 60.081341 1953.968262 64.669907 926.312317 68.351433 978.696106 70.065437 6690.730469 72.044647 3599.552979 72.080971 92346.101562 73.08429 1370.245972 79.295708 968.611694 80.412399 800.788696 82.065216 1227.991577 84.080803 41712.566406 84.959831 5671.101562 100.075592 77205.1875 101.008705 1152.812866 101.07933 996.26062 112.075523 2024.679321 112.112045 11925.753906 114.091278 25143.529297 117.102127 10516.839844 119.018723 4306.895508 120.00312 1255.66394 124.075432 1391.382568 126.091019 10651.686523 128.070496 18279.828125 129.003189 4356.29834 129.10202 23386.478516 130.086258 20064.542969 131.117798 5756.784668 133.035278 967.968323 142.034821 5792.123535 142.085968 12065.129883 143.018661 1649.705811 144.113159 1183.882935 147.013779 7794.945312 147.112488 1737.248169 160.045883 2197.614258 161.028717 1172.686768 166.001678 19997.580078 170.030197 1315.306396 170.116898 1925.531494 171.148987 63214.207031 172.152267 5136.714844 181.996262 1232.736328 184.012238 61067.945312 187.143692 3604.100342 187.180527 1286.825684 188.039963 1569.674805 188.091141 11304.219727 188.128021 9698.359375 188.175491 71545.84375 189.018082 4058.541992 189.121902 7815.783203 189.159256 4747.288086 189.178619 4767.865723 207.028152 4587.351074 END IONS BEGIN IONS TITLE=CCMSLIB00016338977 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338977 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338977 SCANS=572 54.37991 4137.88916 54.813721 2973.615479 55.0182 3581.240479 55.054722 39600.582031 55.056492 2524.523926 56.049854 14449.763672 56.965263 6640.750977 57.033997 5100.226074 58.065571 346814.375 59.049709 7319.378418 59.069 8686.852539 60.044933 21124.751953 60.056084 15131.418945 60.081108 61102.277344 61.028801 5869.905762 69.033791 4275.372559 69.07019 3700.704834 70.029144 6701.479004 70.065361 133690.03125 72.044624 171792.75 72.081032 8190140.0 73.028587 21123.576172 73.048019 3195.94043 73.078438 34005.414062 73.084328 389076.71875 74.02388 7203.421875 74.06028 23699.402344 74.071548 4059.780273 75.091904 20896.154297 76.039665 5421.268066 81.033798 5395.306152 82.065193 28251.308594 83.049194 22407.273438 83.060646 5522.710449 84.044365 63247.574219 84.080841 434668.15625 84.959831 24170.117188 85.028603 6085.711426 85.084221 20578.820312 86.060089 85743.796875 86.096291 19072.654297 87.044151 4653.050781 88.03952 3642.45166 88.075684 80773.296875 89.079308 3935.468506 89.107162 5574.405762 94.0653 6446.38916 95.06044 18133.935547 96.081108 4448.578125 97.028557 16764.365234 98.008377 5176.762207 98.059822 15671.657227 98.096169 7438.291504 98.975441 8601.696289 99.026466 4923.162598 99.091545 24122.947266 100.024124 16175.114258 100.075592 6974521.5 101.00827 19986.382812 101.059715 85415.804688 101.07238 29577.775391 101.078865 406944.0625 102.055397 6052.173828 102.091644 4778.114258 104.106895 19092.232422 105.002991 4581.90625 107.073204 4075.025879 109.076012 30350.560547 110.060204 17758.46875 110.514259 5524.23877 110.593712 8274.986328 112.039177 4936.227539 112.075714 25292.019531 112.086708 5450.211426 112.112022 285100.15625 112.547737 5944.790527 113.007774 3617.627197 113.060448 4255.858398 113.107964 4079.249268 113.11512 27342.162109 114.066185 191861.90625 114.091263 913098.625 115.062737 4752.471191 115.08709 8034.427246 115.094749 46591.207031 116.019348 18929.140625 116.070969 31576.837891 117.102142 1097343.0 118.085846 4649.595215 118.098633 6667.313477 118.105476 51580.878906 119.018593 27568.392578 119.271263 3471.769287 121.521706 4247.336914 122.013283 20061.699219 122.514732 4871.993652 123.01226 16416.083984 124.02562 4465.94043 124.075264 6516.808105 124.111671 8331.985352 125.010223 3964.342285 125.018295 4682.322754 125.070473 7936.783203 126.054932 7329.159668 126.091019 64121.4375 127.122871 61080.972656 128.019821 29267.513672 128.070404 145377.453125 128.107162 13804.87793 129.003128 23381.646484 129.020935 5363.836426 129.065628 61025.152344 129.074173 7533.502441 129.102234 85686.84375 129.13826 45728.734375 130.049408 6991.956543 130.086151 169409.234375 130.122696 27045.029297 131.018875 41575.5 131.117813 178134.140625 131.519348 15843.624023 132.017868 23153.728516 132.065491 8423.134766 132.121719 7030.071289 133.034134 4192.970215 134.029251 9004.720703 137.018997 28816.789062 137.51976 8310.969727 138.017776 8467.137695 139.087479 4662.676758 140.052628 26475.460938 141.102097 7986.896484 142.035141 6587.424316 142.08609 85979.757812 142.123093 4456.907227 143.018494 31476.09375 143.089905 8065.768066 143.117905 58803.503906 144.013901 60661.070312 145.015839 17018.994141 146.030045 6941.036621 147.013977 38465.632812 147.076874 8734.336914 147.112701 17707.167969 147.991135 23752.347656 151.086212 14652.84082 152.070557 18917.685547 152.106781 40809.101562 154.086456 4896.486816 155.01973 14204.722656 156.044403 5370.219238 158.092209 4595.671387 159.014526 4706.182129 161.029266 16387.25 162.024811 54541.984375 163.026215 5058.702148 163.985443 36572.089844 166.001816 805928.9375 169.096725 23988.152344 170.063492 249741.3125 170.080139 22529.541016 170.093506 6369.744629 170.117386 180807.40625 170.165283 77005.585938 171.065643 18390.15625 171.149109 3711036.0 172.096619 17872.091797 172.15274 431051.5 173.029694 4569.199219 181.996399 82743.289062 184.01236 2074461.25 187.107452 86429.203125 187.143799 157420.859375 187.181137 8090.744629 188.074203 18707.849609 188.09024 107531.484375 188.129135 145684.671875 188.175552 3352253.75 189.017639 141330.9375 189.086777 21197.673828 189.100479 6851.469727 189.121048 50160.429688 189.159653 157192.828125 189.17894 381582.0625 202.022797 9078.549805 207.028305 185139.875 END IONS BEGIN IONS TITLE=CCMSLIB00016338978 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338978 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338978 SCANS=573 55.018261 4527.585449 55.054726 128570.914062 56.049976 5444.892578 56.965279 4183.255859 57.034054 11973.600586 58.065605 99193.320312 58.068359 4338.597656 59.049648 23452.074219 60.04491 13330.111328 60.056068 26736.677734 60.081161 25418.357422 67.054749 4614.384766 67.284027 2106.013184 67.599442 2005.398071 69.070137 5375.34668 70.065437 113678.398438 71.04953 5213.584961 71.069008 2695.874023 71.073296 12366.620117 72.044662 46709.953125 72.08107 1520321.25 73.078293 3585.158203 73.084351 37593.433594 74.060272 18491.810547 75.091866 2991.537354 80.04995 2086.307861 82.060669 3742.656006 82.0653 91753.070312 83.049263 92346.296875 83.085709 3036.010986 83.420204 2031.34436 84.044495 5190.379883 84.052704 2644.830811 84.080902 154443.0 84.959953 3711.369385 86.060303 16045.262695 86.096466 34116.613281 87.043999 2481.104004 87.068108 4524.655762 88.07576 360843.71875 89.079201 10469.753906 95.060287 4256.62793 96.0812 2531.051758 97.028206 3488.624268 97.07621 3424.012207 98.060051 12196.670898 98.096397 18072.28125 98.97567 3484.826416 99.091759 4494.676758 100.075706 1445997.625 100.990593 2449.255127 101.059746 399604.34375 101.078697 33295.058594 102.063316 10217.748047 107.000633 2544.938721 107.085709 10653.726562 108.080986 5691.737793 109.076157 12639.568359 109.101151 4771.94873 110.059921 4614.052734 110.096375 25016.033203 111.044159 3934.713379 112.075775 9382.780273 112.112175 91625.484375 114.0914 397967.25 114.102623 68188.09375 115.087166 4074.507568 115.094475 27779.587891 115.106186 5040.4375 116.070656 46635.054688 117.039566 4408.830566 117.073914 3665.227539 117.102272 200210.4375 118.08625 54877.105469 118.105385 3369.857178 119.00106 3085.923096 119.019142 4500.938965 124.036911 8904.494141 124.075935 5045.675781 124.112099 103066.773438 125.07122 4125.164551 125.097572 2293.879395 125.115944 2811.313232 126.091347 97424.265625 126.127235 2665.111084 128.070633 61059.875 128.10704 166782.96875 128.98613 3874.783936 129.003616 4918.12207 129.053925 3201.901611 129.102905 18138.271484 129.109818 20792.871094 129.138626 12191.224609 129.545227 2322.540283 130.086288 105921.5625 131.001328 2746.015137 131.019516 3676.703857 131.118027 57513.183594 134.097641 2961.608887 135.050369 4119.775391 135.080322 3427.043945 137.011353 2287.423096 137.699356 2181.664062 138.091995 3554.106201 142.034805 3395.135254 142.122757 530139.9375 143.018875 2471.387451 143.116486 20318.765625 143.127335 22508.099609 144.014465 2928.921143 144.138138 2563.574463 145.133896 2612.131348 146.081268 140160.75 146.996185 2873.20166 147.013565 8942.37207 147.023926 6823.847656 147.050552 2925.474121 147.084427 2898.517822 151.086655 5489.32666 152.107132 200704.875 152.117615 9884.114258 153.110947 10143.861328 154.086487 3504.541504 156.031006 2827.344971 160.027924 4515.104004 162.025406 2667.424805 165.006927 12251.611328 165.043015 4047.909668 169.097122 14145.939453 170.031784 2806.885742 170.063446 5202.814453 170.117599 544636.3125 170.165298 20917.103516 171.050491 2735.028809 171.121155 26084.457031 171.149277 953581.5625 172.097351 3568.90625 172.134323 4399.891113 172.152634 56009.449219 174.991608 13680.087891 183.017792 5185.652344 187.058121 19007.591797 187.107635 21163.205078 187.143723 29276.417969 187.158539 32790.984375 188.010727 5476.015137 188.035263 5235.397461 188.062515 16423.244141 188.094696 18408.21875 188.12825 772368.5 188.175735 866935.0 189.051498 26865.902344 189.073776 12159.716797 189.133881 38375.058594 189.159744 36850.949219 189.17894 46827.59375 193.002365 9317.103516 206.021713 4345.399414 END IONS BEGIN IONS TITLE=CCMSLIB00016338979 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338979 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338979 SCANS=574 56.049797 2455.991455 58.065533 23070.914062 60.044563 2010.812744 60.081123 17072.029297 68.549606 897.210327 70.065323 13786.422852 72.044579 8087.519043 72.080978 200182.234375 73.084213 4669.368652 74.060379 1428.506714 74.071388 2003.594604 84.044518 5986.570312 84.080811 66494.539062 84.959938 4317.846191 86.060104 7594.891602 86.096497 1210.304565 97.028267 14291.425781 98.059868 6907.24707 100.075569 169827.875 101.008247 17779.015625 101.078781 4415.912109 102.054665 1688.251709 105.002853 1040.39978 112.075089 1087.98938 112.111702 14597.310547 114.065811 9528.945312 114.083679 2225.392578 114.091232 51842.625 116.070351 7878.977539 117.102066 20402.068359 119.01886 41309.722656 124.03817 1039.441895 124.075005 1675.726685 126.054649 10466.875 126.091087 5518.997559 127.038574 1188.323364 127.122726 4049.264404 127.143867 1093.987305 128.070419 11038.024414 129.003082 51233.878906 129.102081 13099.380859 129.13765 1317.165771 130.049896 2130.756592 130.086121 34506.4375 130.122192 1031.803589 131.018417 6407.912109 131.117676 10067.735352 137.029312 2061.501709 140.070404 4188.30957 142.034943 1550.564575 142.086334 9770.738281 143.018845 21749.121094 143.117172 1586.789185 144.065033 1670.940918 147.013718 86146.601562 147.112808 1665.750732 158.080811 1639.293457 158.093414 1310.082397 158.839798 1092.564697 159.014053 7877.559082 160.045425 1551.617065 161.02948 15024.150391 166.001816 15052.304688 170.029587 4420.606934 170.063202 5025.974609 170.080444 4996.626465 170.11731 4645.57959 170.164566 2096.720215 171.149033 135687.453125 172.152359 5493.984375 174.307327 1083.808594 177.024033 1981.002075 184.012146 50864.386719 187.107483 7969.464844 187.143967 6302.544922 188.038116 1621.71875 188.090195 11776.576172 188.10527 1504.515381 188.127823 6664.043945 188.175476 125887.703125 189.022614 6497.134277 189.12178 4129.102539 189.136414 3581.75 189.159439 14668.760742 189.178528 7595.018555 207.028351 5867.470703 END IONS BEGIN IONS TITLE=CCMSLIB00016338980 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338980 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338980 SCANS=575 55.054771 9379.302734 56.049961 3565.216797 57.031719 3285.970215 57.033993 35119.546875 57.07024 6705.103027 57.490387 3166.885986 58.065567 378305.1875 60.044998 6546.275391 60.056034 7921.605957 60.0812 666525.125 62.873802 3211.394043 65.026131 3250.468262 65.138435 3585.598389 67.054634 59124.910156 70.065399 78701.953125 71.068588 5040.324707 72.044617 86239.773438 72.081032 959603.3125 72.647179 3884.006104 73.084297 15656.289062 75.091835 20629.277344 83.049309 15348.355469 84.080872 1185192.75 84.752029 3581.334961 85.064796 17616.060547 86.096603 4696.632812 88.920616 3302.169434 99.091705 16028.560547 100.075661 696887.1875 101.078888 15112.198242 102.091476 5759.779785 109.075752 16483.306641 111.044159 7800.955078 112.112053 326644.875 113.11515 6775.509766 114.055115 24933.449219 114.091347 1061370.875 115.094734 25199.074219 116.070557 21543.917969 117.102158 105983.742188 124.037041 5426.286621 126.091148 31505.046875 128.070358 23567.904297 129.054764 17924.371094 129.13855 40840.722656 130.086243 1043784.375 131.117813 227239.25 132.121292 6074.119629 142.086502 5728.597656 142.122635 6749.20752 143.117859 72381.570312 144.138275 625233.6875 145.141403 27224.275391 151.086655 4444.812012 169.097107 9582.452148 170.101028 5349.411621 170.165283 58647.09375 171.149185 2145644.25 172.152817 83488.414062 187.107269 29289.316406 188.034271 4619.015137 188.128296 511019.0 188.175674 2520663.75 189.072662 6436.332031 189.13179 35662.960938 189.159836 538254.375 189.178452 99199.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016338981 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338981 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338981 SCANS=576 53.240089 1079.80249 55.054859 5994.070801 56.050018 4819.568359 58.065598 42618.535156 58.068321 1896.658936 60.044868 7478.69043 60.056152 5328.243164 60.081234 110591.546875 60.759441 1140.843018 67.054634 1890.8396 68.049805 4580.572266 69.070259 5953.98877 70.06543 62939.863281 71.068855 7526.180664 72.04467 24937.738281 72.081085 987047.25 73.084389 15344.108398 74.060341 5258.341797 74.071472 5830.435547 75.091881 1233.860596 81.033615 1334.143066 82.065422 5365.01123 83.060516 2143.578125 84.044479 20313.416016 84.080925 334260.9375 85.065201 1968.092773 85.084251 5235.012695 86.060173 18058.972656 86.096527 39475.695312 87.099922 1254.607544 88.039452 4889.949219 88.075615 2203.679932 90.054955 1688.494995 95.060196 2036.615112 96.005081 1275.699829 96.080849 1333.346558 98.060173 6347.523926 99.091927 2530.445068 100.075722 804125.75 101.072456 2319.401611 101.07901 19878.919922 102.054932 5302.432617 102.091248 5683.361328 104.101151 1515.490112 104.106842 12007.511719 105.260216 1210.437622 109.076614 1486.777466 110.023918 1405.028442 111.092125 1906.823486 112.03949 7346.285156 112.075638 19245.382812 112.112091 37816.070312 113.070869 1771.775391 114.054901 2979.016357 114.066284 43071.296875 114.0914 162427.0625 114.894325 1618.897827 115.086845 4887.139648 115.094704 2762.997314 116.019432 1341.044922 116.070702 7520.905762 117.10228 114301.445312 118.086449 6433.293945 118.105522 5191.499512 119.019081 1905.76416 120.004425 1581.410278 121.973427 1361.190186 124.037079 5590.692871 124.075699 4780.157227 126.091507 44522.015625 126.101341 1535.351685 127.086449 3017.474609 127.12326 9537.115234 128.070648 48591.347656 128.080627 2331.428711 128.106949 8398.280273 128.127319 1735.803589 129.003571 1959.265015 129.065857 28986.912109 129.074463 3548.203369 129.102249 45794.132812 129.13884 5281.024902 130.049957 10631.439453 130.086334 263512.5625 130.122665 9593.138672 131.117996 18566.347656 133.033798 1389.367188 134.02977 2019.459229 140.053085 6577.986816 141.102463 1390.738403 142.034897 1782.505615 142.086441 43747.542969 142.122543 2438.471191 143.090042 2764.697021 143.117859 15244.37793 144.013977 8707.076172 144.112991 3071.380371 144.138321 7559.081055 147.013733 5306.102051 147.076462 2298.761963 147.112869 17143.263672 148.003952 17188.0625 148.060287 2814.477051 151.097763 2549.70166 152.071075 1777.396851 153.102859 2047.077393 154.086487 7326.022949 155.118698 1371.946777 156.076797 1933.144897 161.029419 1779.732544 162.02475 10504.392578 166.00177 25650.400391 166.087189 1553.473633 169.108978 4278.178711 169.985596 2070.515137 170.030762 1636.321777 170.063705 53742.722656 170.08049 4972.620605 170.093567 13785.134766 170.11705 18110.052734 170.128601 1652.96936 170.165756 10438.681641 171.066681 5073.294922 171.113129 10422.429688 171.149292 441313.40625 172.097214 5563.730957 172.132462 1883.733276 172.152603 17818.363281 181.997269 2502.458984 184.012512 69834.054688 187.107559 16371.148438 187.143738 28003.279297 188.036041 6474.795898 188.052475 2070.772949 188.07338 7804.229492 188.09108 20709.308594 188.104889 23925.685547 188.125336 15424.683594 188.14151 13280.751953 188.175827 378108.53125 189.018509 2396.270996 189.072952 4313.86084 189.086746 2136.45752 189.122559 35433.765625 189.159958 188327.0625 189.178284 18698.542969 207.028763 6624.433594 END IONS BEGIN IONS TITLE=CCMSLIB00016338982 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338982 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338982 SCANS=577 50.08128 1962.843018 53.211819 1853.759399 54.380589 2197.916992 55.055065 5146.065918 56.050266 3788.862061 56.965569 19291.021484 58.06303 4999.008301 58.065926 86282.6875 60.045162 8124.889648 60.056358 7097.165039 60.081604 2810.495361 61.054359 1953.005249 70.065765 27186.195312 72.045029 41009.714844 72.081451 1864831.75 73.078514 4204.603027 73.084724 36506.847656 74.060524 2897.927002 75.092339 3993.595215 79.58268 1952.449097 81.034431 2292.840332 82.065697 4350.564941 83.04985 2638.189209 84.044876 7819.734375 84.076286 5149.434082 84.081367 104357.296875 84.960266 257240.421875 85.0653 3806.032959 86.060661 3061.087158 86.097221 2146.700928 93.682945 2708.548096 98.975731 7106.013184 99.091881 6204.801758 100.076118 1556138.375 101.008797 6786.919434 101.059998 4259.978516 101.072876 3739.619385 101.079315 36862.914062 102.092453 3356.797119 102.970642 56019.300781 107.001678 3577.823486 108.772293 2422.255859 112.075897 12443.27832 112.112381 71330.46875 112.548317 3028.124268 113.115906 2686.937988 114.091614 203021.78125 115.086548 5688.521973 115.09507 6639.782227 116.018837 2800.426514 116.070885 17805.019531 116.986061 7014.657227 117.074554 3917.394775 117.102501 226876.15625 118.10582 6247.677734 119.01918 24995.056641 120.98114 28181.755859 121.254868 2346.627686 124.075714 3843.499512 125.986557 4209.914062 126.091492 34834.9375 128.070953 23701.787109 128.080826 4712.244629 128.10704 8634.667969 128.986282 4902.122559 129.00325 22949.423828 129.102478 45764.273438 129.138901 10924.650391 130.049957 8572.206055 130.086426 40425.292969 130.122971 4858.322266 131.019135 3545.281738 131.118088 40564.558594 132.928467 2919.718994 134.996246 5498.282715 137.029312 2521.730225 138.990005 2597.05127 142.04953 2254.296875 142.08638 11218.553711 143.019104 10873.671875 143.118225 16500.527344 143.996902 3029.226074 146.996902 4551.263672 147.001541 3883.736328 147.013779 68205.265625 147.112946 8875.62207 153.102127 5768.051758 159.012802 2539.034668 160.028152 2523.193115 160.045044 2778.151123 161.029648 9656.477539 162.025146 3069.3479 166.002136 8475.342773 170.029892 7643.352051 170.064011 4379.87793 170.117401 4195.400391 170.165176 19014.490234 171.149155 849768.5625 172.096466 5580.339355 172.153015 38646.71875 175.119843 2488.397949 178.038956 2442.713867 178.073318 2453.095947 178.933319 2722.098389 184.012589 52175.183594 186.066818 3546.677734 188.090729 12692.84668 188.12851 10384.962891 188.175751 717261.9375 188.956345 4413.111816 189.022247 4232.793457 189.086761 5514.362793 189.125595 24086.931641 189.159698 19089.214844 189.178696 34689.753906 196.943756 3992.739258 206.282211 2410.292725 206.965546 5406.737305 206.999847 2917.827393 207.029312 4130.049316 207.066544 3455.550293 END IONS BEGIN IONS TITLE=CCMSLIB00016338983 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338983 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338983 SCANS=578 55.053696 263.702911 55.05389 669.919922 55.054085 2452.783691 55.054276 5127.296387 55.05447 7868.092285 55.054665 7590.581055 55.054859 4723.900879 55.055054 2059.676025 55.055244 423.981384 55.94146 396.871399 55.941658 540.209839 55.941856 581.325134 55.942055 543.374084 55.942253 446.088959 56.048965 331.516235 56.049164 664.936462 56.049362 2320.58252 56.049561 4166.33252 56.049763 5571.230469 56.049961 4375.621094 56.050159 2502.675781 56.050358 707.799072 56.050556 444.651886 58.064308 1889.008789 58.064518 2972.308594 58.064728 8482.342773 58.064938 26857.9375 58.065147 50588.289062 58.065357 73546.789062 58.065567 66568.429688 58.065777 40961.542969 58.065987 17272.1875 58.066196 4098.342285 58.066406 870.538879 58.066616 850.636047 58.066826 325.352264 60.043766 464.160675 60.043987 786.573364 60.044205 2746.020996 60.044426 5081.908691 60.044647 7053.561523 60.044868 5824.531738 60.04509 3416.480957 60.045311 1123.83252 60.045532 232.073288 60.045704 667.168213 60.045925 810.40686 60.046146 682.732117 60.046368 377.262878 60.884747 346.253754 60.884972 644.49823 60.885197 751.505249 60.885422 589.085388 60.885647 291.133484 62.299034 364.674622 62.299267 599.561584 62.2995 707.046753 62.299732 615.132568 62.299965 368.644958 62.632206 420.912048 62.632439 693.70752 62.632675 795.047974 62.632912 666.285278 62.633144 396.346313 64.529678 420.202332 64.529922 682.038208 64.530167 768.194336 64.530418 615.960449 64.530663 329.928864 67.278343 306.130798 67.27861 600.326233 67.27887 746.506531 67.279129 646.214539 67.279396 383.65567 70.064095 296.974487 70.064377 1496.31604 70.064651 4078.205322 70.064934 6901.896484 70.065208 8189.29248 70.065483 5843.558105 70.065765 3162.642822 70.06604 915.769226 70.066322 242.464218 71.226212 351.340027 71.226494 601.2005 71.226776 706.10614 71.227066 588.37146 71.227348 325.411469 72.042206 486.431152 72.042496 1351.385376 72.042786 670.709778 72.043091 692.05426 72.043381 1853.84375 72.043671 6468.678711 72.043961 13591.107422 72.04425 21239.414062 72.04454 21653.853516 72.04483 13986.633789 72.04512 6723.198242 72.04541 1579.130981 72.0457 142.371735 72.078789 345.49762 72.079079 1874.234009 72.079369 2715.84375 72.079659 5943.209473 72.079948 17924.71875 72.080238 48733.21875 72.080528 81931.976562 72.080818 102663.390625 72.081108 77277.9375 72.081398 44074.933594 72.081688 13383.298828 72.081978 2697.897949 72.082268 384.806976 75.090744 255.771317 75.091057 681.853638 75.091362 1284.899902 75.091675 1663.687256 75.09198 1525.940674 75.092285 971.197449 75.092598 393.990295 75.709564 495.912323 75.709877 747.15686 75.71019 833.205444 75.710503 710.813232 75.710815 450.323486 79.869301 436.115479 79.869637 688.596313 79.86998 774.685059 79.870316 617.829285 79.870651 316.89389 83.171371 366.358459 83.17173 613.629333 83.172089 755.994934 83.172447 700.829346 83.172813 463.660278 84.042229 494.506226 84.042595 633.48407 84.042961 1317.579468 84.043327 4110.061035 84.043694 12281.461914 84.04406 21194.054688 84.044426 27696.84375 84.044785 21592.3125 84.045151 12569.21875 84.045517 3980.137207 84.045883 833.618347 84.046249 180.146561 84.077675 250.239258 84.078041 679.367615 84.0784 1061.017578 84.078766 2254.540527 84.079132 3034.416504 84.079498 7778.400879 84.079865 25373.240234 84.080231 53348.523438 84.080597 83317.8125 84.080963 85738.796875 84.081329 56066.859375 84.081696 27571.837891 84.082062 7299.313477 84.082428 1678.86853 84.082794 1203.239746 84.08316 828.765198 84.083496 1824.553467 84.083862 101.345078 85.582687 420.599396 85.583061 683.544922 85.583435 817.476746 85.583809 712.37738 85.58419 418.501099 90.044701 345.930267 90.045113 706.245544 90.045517 932.938782 90.045921 855.920654 90.046326 524.510864 100.073372 326.008606 100.073845 1122.952271 100.074318 4101.133789 100.074791 10420.165039 100.075272 17270.841797 100.075745 20332.09375 100.076218 14520.277344 100.076691 7864.42627 100.077171 2142.742188 100.077644 317.548035 111.396858 423.677673 111.397415 741.13324 111.397972 910.579956 111.398529 840.065796 111.399086 576.713379 112.108414 388.548187 112.108978 819.762329 112.109543 1238.565796 112.1101 3906.529297 112.110664 13165.441406 112.111229 26678.101562 112.111794 41026.039062 112.112358 40793.054688 112.112915 26226.197266 112.11348 12590.160156 112.114044 3234.929932 112.114609 541.996155 114.088295 2677.918945 114.088875 3795.002197 114.089455 10963.829102 114.090034 35618.769531 114.090607 68529.84375 114.091187 101244.46875 114.091766 93775.5 114.092346 58385.515625 114.092918 25676.871094 114.093498 6509.640625 114.094078 1728.365479 114.094658 1599.579834 114.09523 987.137634 114.095757 1436.757935 114.096336 203.938461 115.153221 488.898376 115.153809 799.593689 115.154396 913.462341 115.154984 739.078918 115.155563 390.344238 117.100319 366.976257 117.100922 967.226257 117.101524 1676.783203 117.102119 2013.179688 117.102722 1728.123291 117.103325 1040.886108 117.103928 398.260345 118.063538 658.941772 118.064148 1365.860474 118.064751 1980.087158 118.065361 2089.152832 118.065971 1612.759277 118.066582 883.040222 118.067184 316.030792 130.046982 380.828888 130.047684 1905.570312 130.048386 6320.96875 130.049088 11304.119141 130.049789 15457.738281 130.050491 12890.981445 130.051208 7690.874512 130.05191 2924.927002 130.052612 583.37439 131.114853 204.54892 131.11557 1179.175293 131.116272 4340.962402 131.116989 8419.859375 131.117706 12356.447266 131.118408 11215.149414 131.119125 6909.497559 131.119843 2942.790527 131.120544 742.414307 131.121262 168.420593 143.115173 290.251129 143.115997 876.233704 143.116806 1697.169434 143.117615 3531.992676 143.118423 3401.767822 143.119232 1627.563843 143.120056 854.724609 143.120865 321.056366 146.058472 533.645447 146.059311 913.679626 146.06015 1007.470581 146.060989 745.338135 146.061829 335.264465 147.073349 313.548553 147.074188 1786.783691 147.075043 4113.658203 147.075882 6638.769043 147.076736 6796.35791 147.077576 4307.256836 147.07843 1947.896973 147.079269 317.014282 149.818863 455.458954 149.819733 798.220154 149.820602 956.313477 149.821472 799.958313 149.822342 430.872742 170.161377 377.744781 170.16243 991.37561 170.163483 2582.10376 170.164536 4269.371582 170.165588 4624.914062 170.166641 3029.682129 170.167694 1447.585693 170.168747 451.880188 171.141464 259.060242 171.142532 1516.698853 171.143585 2198.437744 171.144653 3735.748535 171.145706 12269.595703 171.146774 39778.984375 171.147827 73754.695312 171.148895 105142.210938 171.149963 92336.6875 171.151016 56390.316406 171.152084 23283.564453 171.153137 6072.614746 171.154205 1658.646362 171.155273 1187.429565 171.156326 264.064606 171.977966 466.380737 171.979034 789.597351 171.980103 955.004517 171.981171 837.522156 171.982239 505.547913 176.55983 383.923187 176.560944 695.426758 176.562057 922.990356 176.563171 914.973877 176.56427 655.003479 185.553345 450.519989 185.55455 693.512329 185.555756 804.722961 185.556946 689.970886 185.558151 404.186646 188.166138 1170.699341 188.167358 1683.278687 188.168579 3993.277344 188.1698 4636.173828 188.171036 13407.100586 188.172256 48830.636719 188.173477 119015.625 188.174698 195127.484375 188.175919 223783.15625 188.177155 157610.6875 188.178375 85288.40625 188.179596 26077.353516 188.180817 7548.891113 188.182053 4071.034668 188.183273 2785.900879 188.184494 710.429688 188.185715 240.709412 190.804596 398.807404 190.805847 761.504639 190.807083 988.763794 190.808334 921.095276 190.809586 599.498169 200.60495 453.977509 200.606293 771.441895 200.607635 914.274109 200.608994 812.446594 200.610336 537.897583 END IONS BEGIN IONS TITLE=CCMSLIB00016338984 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338984 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338984 SCANS=579 50.098705 1331.825439 54.378922 1695.721924 56.049995 7014.827637 58.065571 34546.835938 60.04483 2002.156006 60.056168 2669.863037 60.081207 48314.148438 63.054977 1497.497803 65.660072 1717.076172 69.07 2116.655518 70.065407 27919.291016 72.044662 24557.476562 72.08107 965393.0625 73.084282 17570.857422 74.060112 3666.196533 82.065422 2269.763672 83.060913 2373.811523 84.044518 13997.650391 84.080894 167075.765625 85.064903 1743.509644 85.084396 2258.05835 86.050301 1611.282715 86.060196 9994.260742 86.096664 17424.681641 88.075882 1954.080811 95.060493 3252.609375 96.044708 1773.35437 100.075699 824237.25 101.079193 17773.527344 102.091553 3794.463867 104.10685 15475.298828 109.076172 2458.896973 110.078743 2034.036865 112.039406 3182.370117 112.07592 3850.618164 112.112244 24737.667969 112.675064 2310.276855 114.066368 44478.675781 114.091377 108631.929688 115.095085 3601.971191 117.102272 133662.953125 124.036697 1713.983276 126.065674 1766.339355 126.091591 16401.724609 127.123169 11010.495117 128.070755 24424.001953 128.080093 3330.681396 128.107193 2955.727051 129.065933 48365.707031 129.102219 39220.175781 129.138367 2946.440674 130.050278 2513.997314 130.086319 114525.085938 130.122665 8057.231445 131.118103 11943.387695 140.05275 8400.211914 142.086624 16406.994141 142.582138 1903.432617 143.118042 9776.788086 144.01416 8458.978516 144.102203 2387.713379 147.076538 3610.294678 147.112839 12243.178711 148.003799 17407.695312 148.2146 1837.577759 151.08725 2734.044189 152.052795 2775.240234 153.521988 1736.059937 158.040283 3203.427979 162.024796 7608.083008 166.001953 59404.347656 170.063431 74809.28125 170.092957 3307.193115 170.117371 12655.709961 170.165527 7396.878418 171.066284 3648.7146 171.149277 408670.4375 172.153137 17929.693359 175.11879 3389.561768 181.997345 9003.457031 184.012589 242278.265625 187.107788 20409.660156 187.143585 29054.654297 187.180023 3198.928955 188.051636 9802.46582 188.073761 5229.171875 188.090607 13481.287109 188.105118 18569.845703 188.128189 7364.907227 188.147797 11110.481445 188.175751 369274.625 189.017944 9128.22168 189.073547 2778.931885 189.099457 3483.967041 189.123154 26133.945312 189.159912 126207.046875 189.178467 17754.6875 207.028366 21013.615234 END IONS BEGIN IONS TITLE=CCMSLIB00016338985 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338985 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338985 SCANS=580 55.01825 3416.265625 55.05471 32030.560547 56.049881 10508.115234 56.965187 16904.410156 57.033989 2598.06543 58.065563 87388.617188 59.049549 6105.391113 59.722172 1080.227417 60.044796 14903.40332 60.081211 59947.273438 67.05455 5286.680176 68.049843 1508.362305 68.982605 1599.455566 69.033661 2284.408447 69.070122 2129.082275 69.983101 1497.87561 70.065399 103025.132812 71.049248 2074.990967 71.062798 1411.003174 71.068649 5713.367188 72.044624 31490.132812 72.081024 958813.125 72.519035 1107.351318 73.028564 1726.567505 73.084419 14789.351562 74.060211 5514.237305 74.071564 1880.861328 74.096397 1520.0896 75.091705 2069.990967 81.070152 2498.257324 82.0653 17058.787109 83.049332 19117.583984 84.044472 30014.804688 84.080856 239481.125 84.959633 6276.408691 85.028297 2662.645996 85.064522 1804.366089 86.059975 11156.396484 86.096413 32445.138672 86.992737 1706.161621 87.099915 1412.908203 87.993599 8191.751465 88.075706 65361.144531 88.990326 3132.26123 90.054527 1871.463379 95.060417 5768.497559 96.080803 5162.485352 97.028137 2730.872803 97.991814 1226.679443 98.059731 5167.227539 98.096298 5257.723145 98.975418 6236.249023 99.026329 2976.99292 99.091316 2215.438232 100.07563 821226.3125 100.591446 11279.754883 100.990868 2981.901855 101.008141 7669.165527 101.059669 60795.171875 101.070908 8432.536133 101.078461 17377.613281 102.055138 10770.658203 102.060982 1681.562134 103.02356 1642.381104 104.049278 11242.236328 104.106636 2551.162354 105.003105 13031.886719 106.003815 31252.779297 107.000847 30439.582031 107.007843 2307.596436 107.07299 3091.700195 109.076157 2591.384521 110.059868 5721.854004 110.096214 7322.362305 111.043793 2335.106689 112.075432 8663.476562 112.112022 71481.640625 114.054932 5038.068848 114.091286 225696.515625 115.086365 5495.615723 115.094612 7573.448242 116.00174 1943.505005 116.070648 14339.924805 116.98571 5014.352539 117.102165 98860.4375 118.035294 2379.010498 118.064964 41730.699219 118.086082 10577.21875 118.105606 2408.442871 119.001236 3224.748779 119.019043 20782.6875 119.029465 11669.254883 123.013832 2752.703857 124.014542 8138.538574 124.075348 8351.178711 124.111885 14629.029297 125.011223 5924.944824 125.01944 3033.747803 126.054962 6039.665527 126.09127 39022.210938 126.127434 1640.516602 127.086212 1611.140747 127.122864 14421.932617 128.001785 1677.338867 128.07048 70988.125 128.106979 22821.550781 128.125702 1950.394043 128.985886 5696.819336 129.003143 20877.353516 129.056152 1239.988403 129.065567 7525.331543 129.074448 2201.545898 129.102081 54734.949219 129.110016 3182.374756 129.138458 9466.742188 130.049683 25822.382812 130.086212 134150.890625 130.122482 5536.584473 131.018845 6632.685059 131.108017 1643.246094 131.117844 45809.855469 132.01918 5167.155273 132.044144 5814.956543 132.122925 1335.858154 133.025513 1729.552979 133.034271 3041.908203 133.596863 10683.630859 134.097137 1665.48645 134.996857 2224.324951 135.006912 2059.662842 137.0298 2057.480957 137.040298 6323.261719 138.016953 1601.028076 139.007233 1852.552856 139.044571 1876.098999 140.052628 21928.185547 141.102203 2538.528076 141.518723 1340.907837 142.034393 7573.965332 142.049866 1850.418823 142.065796 2496.64209 142.086304 38917.996094 142.122574 34242.546875 143.0186 8695.014648 143.07254 2903.557617 143.117569 17934.6875 144.032349 1524.359497 144.080688 28611.09375 144.101532 2259.500488 144.138107 9430.987305 145.133408 10199.632812 146.011902 1797.038818 146.059982 147911.8125 146.996811 4344.353516 147.01355 32133.359375 147.025009 27963.259766 147.063232 8311.275391 147.11232 10792.411133 151.086243 4998.731934 152.052765 9768.494141 152.106873 40940.742188 153.004852 2020.338135 153.101501 1830.090332 154.086594 2078.756104 155.117996 6287.037109 156.106949 2831.127686 159.013809 3044.283447 159.112167 2403.637695 160.016083 12611.866211 160.038055 12222.955078 160.063644 1699.627686 161.011475 10609.092773 161.029037 6553.19043 162.044449 1978.515015 164.023483 1777.812012 164.992844 2118.031494 165.007141 10652.734375 165.035797 8261.180664 165.050339 2941.192627 165.112564 5712.452637 166.001755 15749.441406 169.096771 8848.918945 170.063293 175812.109375 170.079651 8049.472656 170.117355 104604.539062 170.128754 5313.743164 170.152161 1443.716553 170.165253 12666.326172 171.066681 9737.77832 171.149124 557197.8125 172.096756 13710.526367 172.153183 22272.814453 178.026062 6896.703613 178.073578 1912.007812 179.022186 5707.989258 181.996658 2755.261475 183.017426 1579.470581 183.060257 1720.393799 183.148087 3020.481689 184.01239 56049.089844 187.107712 22151.267578 187.142761 23265.517578 187.15802 1945.035645 187.179794 1901.844604 188.009537 24411.501953 188.034897 52102.578125 188.055695 7515.285156 188.071671 45714.777344 188.091476 27388.402344 188.128189 127922.921875 188.175583 478085.25 189.005753 29949.746094 189.038818 6954.539062 189.058319 1799.380127 189.073639 2467.681152 189.087509 1564.549561 189.121277 20788.521484 189.15947 56591.476562 189.178421 18934.939453 206.019684 15529.631836 206.068802 1826.461304 207.014847 10378.208984 END IONS BEGIN IONS TITLE=CCMSLIB00016338986 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338986 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338986 SCANS=581 55.054867 3097.504883 57.201454 2199.924561 57.724789 1941.898804 58.0658 28390.943359 64.1297 2299.546875 64.654793 2134.994629 64.687378 2136.642822 65.006195 4303.616211 65.754265 2276.761475 66.076088 1871.444214 66.476349 2272.931641 67.997253 2269.69458 70.040558 2476.76001 72.04496 8193.208008 72.08136 19841.775391 72.937622 3211.824951 73.19751 1921.826904 77.913284 2133.797607 79.054741 4902.733398 79.590027 1897.730835 82.065689 4046.184326 83.086029 2427.649658 83.604546 2207.769043 84.081345 28716.566406 91.054642 3110.637695 97.249969 2007.544067 100.07605 3889.266846 103.002998 2151.617676 112.112328 18341.589844 114.091614 46862.5625 123.991158 3142.324951 124.112106 5334.431641 128.87146 2315.009033 131.117737 3046.543457 131.671661 2194.606934 139.038742 2992.012695 140.833191 1937.405396 150.540985 2008.976196 159.007111 1912.094727 161.08223 2632.546631 162.024673 2470.177979 171.149155 46119.863281 172.753922 2046.987915 175.458176 2130.71582 188.092361 8187.953613 188.110428 10505.320312 188.17569 77307.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016338987 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338987 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338987 SCANS=582 50.081276 1352.928223 55.018288 1169.054443 55.054741 21868.421875 56.049923 23925.888672 57.033936 1491.162109 58.065594 83610.492188 59.069046 1776.840454 60.044838 19636.929688 60.056015 11855.050781 60.081226 211940.484375 67.05455 5738.189941 68.050072 2056.502686 69.03392 2514.271973 69.07019 18017.564453 70.029083 3711.584961 70.06543 150802.078125 71.049515 2003.432617 71.068832 5554.019531 72.04464 41101.839844 72.081055 2491047.75 73.028358 1691.414185 73.077957 8489.367188 73.084343 105255.890625 74.023819 3305.321045 74.060204 24904.150391 74.071648 3664.36084 75.091812 2947.202148 75.179726 1534.772217 76.039642 3531.311768 76.075798 1924.779053 81.03389 1597.825439 82.065315 11895.898438 83.049301 2420.974365 83.060669 2950.0625 84.044456 68178.65625 84.080887 830425.9375 85.02858 6667.631836 85.039841 2162.400146 85.047646 2357.002441 85.064873 12343.395508 85.084442 12958.485352 86.059975 13712.254883 86.096519 117742.492188 87.044197 2787.494629 87.055382 1899.442505 87.099869 6346.567871 88.02137 2196.411133 88.039612 14080.68457 89.107033 1724.671509 90.054932 2351.57251 94.065292 2249.733643 95.060211 5868.259766 96.005775 2637.451416 96.044533 2111.157715 96.080811 3111.371826 97.02829 2627.69165 98.009026 2126.548584 98.023438 1895.225342 98.060013 12441.072266 98.096344 6209.321777 98.975212 1874.162964 99.091698 8400.756836 100.075676 1972041.25 101.008965 1735.773682 101.071976 14886.129883 101.078941 112870.804688 101.107224 6766.086426 102.054955 13568.96582 102.091446 6818.863281 104.106781 12963.463867 107.049477 1433.62915 107.061409 1468.63147 110.02359 7622.205078 110.060204 6544.213379 110.071182 5503.89502 110.096344 2225.516357 110.594048 6788.492188 112.0392 6321.683105 112.075745 33891.835938 112.086884 6372.59668 112.112061 69309.164062 113.107651 3884.623047 113.115486 6345.233887 114.054863 6157.54248 114.091362 272652.71875 115.062912 1633.069214 115.08667 8878.490234 115.094719 16243.46875 116.019142 9299.611328 116.070663 23082.832031 117.102226 334220.9375 118.02684 10678.172852 118.033882 1627.597046 118.086258 17995.345703 118.098267 3174.784424 118.105354 20994.371094 119.018654 3418.753906 119.975044 2014.87854 120.003029 15759.34375 120.14222 1834.15271 122.071747 2352.284424 123.079559 1668.918213 123.566086 1542.153564 124.037132 14865.428711 124.075729 11637.641602 126.054558 6487.896973 126.091354 75245.945312 127.086578 3081.244385 127.122978 36940.058594 128.034286 1358.77124 128.070557 95905.78125 128.08049 3866.869385 128.107132 7838.477051 128.126343 3013.557617 129.003342 3227.162842 129.065689 44325.222656 129.074326 7778.80127 129.102203 203790.703125 129.138229 10376.805664 130.049957 15437.330078 130.086243 593362.0625 130.122925 14757.453125 131.089813 2228.935547 131.117935 44659.085938 132.121704 2094.7146 134.029739 8571.097656 135.092346 1831.624023 135.577347 1774.131958 140.052414 5835.416504 140.070663 1838.165405 141.065323 2327.891602 141.102417 14034.257812 142.034912 2041.288696 142.086334 73798.164062 143.019547 1779.045044 143.0896 6009.862793 143.118118 30584.117188 143.604446 3385.885498 144.01416 33328.195312 144.02565 2569.691895 144.065781 2335.62207 144.078156 2784.167236 144.102249 11183.495117 144.112625 2992.700928 144.138672 14915.050781 145.015076 3437.591797 145.074036 2124.508301 146.16449 1881.538452 147.01355 5498.375 147.112732 72883.953125 148.003708 6301.060547 151.086441 2076.064209 152.041672 1955.476562 152.070312 2651.817627 153.102234 9966.306641 155.117615 3373.946045 157.097229 3672.061279 158.093201 7425.414551 161.029251 1687.798584 162.024902 35222.582031 163.026291 7696.938965 165.612305 1718.603271 166.001923 69771.085938 166.086838 1757.384766 169.096985 5974.845703 169.133499 2087.285645 170.042847 2510.062744 170.063522 90845.765625 170.081055 19875.109375 170.117554 47343.472656 170.165161 20940.90625 171.065796 7550.882812 171.149216 1039225.625 172.096527 33136.867188 172.10968 2071.890381 172.152939 113444.21875 173.128418 2307.663574 175.118546 16850.851562 181.996536 6628.751953 183.112762 8356.766602 184.012466 175524.578125 187.057648 64313.242188 187.072601 3996.333496 187.107742 36943.1875 187.143799 81275.492188 187.180511 2835.143311 188.035889 16420.71875 188.05954 2565.021484 188.074478 8400.450195 188.091232 66742.148438 188.129227 23131.150391 188.17569 960625.1875 189.018494 12947.772461 189.03743 7967.249023 189.073395 214021.4375 189.100677 6324.544922 189.12204 59139.980469 189.137787 9593.362305 189.159775 342055.96875 189.178787 127414.320312 207.027344 12691.313477 209.092209 2510.030273 END IONS BEGIN IONS TITLE=CCMSLIB00016338988 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338988 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338988 SCANS=583 51.647358 22572.537109 55.054844 24723.263672 58.065601 1423117.875 59.069107 33354.636719 60.044952 31707.708984 64.537537 17332.427734 70.065285 65836.835938 72.044662 520253.40625 72.081055 34127516.0 73.077942 134613.984375 73.084351 1594348.0 75.091957 97922.820312 84.044388 34781.90625 84.075775 39746.269531 84.080856 1216579.375 85.738564 20331.023438 99.091644 120979.453125 100.075661 28163488.0 101.072731 104255.9375 101.078964 1591246.0 101.107513 24914.591797 112.076637 26365.980469 112.112068 1109293.5 112.119728 43056.617188 113.115456 112114.5 114.091331 4159501.25 115.094757 242016.203125 116.070473 25957.34375 117.102203 5639393.0 118.099396 29961.261719 118.10569 320036.84375 120.057114 20278.732422 120.694679 20347.041016 125.017792 31134.621094 125.070969 85263.820312 126.091202 292237.0 129.092392 38775.226562 129.102203 956506.8125 129.138397 139714.859375 130.086243 487273.75 130.122711 109219.273438 131.117859 932313.625 131.12735 40523.285156 132.025452 29240.216797 132.121368 36920.621094 143.118027 247350.8125 144.013794 48993.171875 144.065811 22817.802734 147.03067 183798.359375 147.112473 180369.671875 147.532196 24483.535156 153.10141 21239.90625 156.036087 769590.125 156.537933 81512.625 162.025238 31238.708984 165.041306 228435.875 170.165329 450133.0625 171.1492 18727816.0 172.096466 79024.070312 172.152725 2106420.75 187.057693 150076.734375 187.157104 23674.033203 187.179749 24103.140625 188.175659 20865624.0 189.123596 362175.09375 189.159836 373844.90625 189.178955 2406012.75 END IONS BEGIN IONS TITLE=CCMSLIB00016338989 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338989 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338989 SCANS=584 53.770496 1243.414429 55.018452 1387.050659 55.055016 5770.958984 56.050293 3137.144287 56.965458 10633.567383 58.065903 21179.634766 60.045074 11025.692383 60.056339 4487.226562 60.081501 6749.609375 62.231522 1716.093384 70.029045 1523.692627 70.065796 22225.894531 71.049919 2228.636963 72.044952 11914.835938 72.081398 343535.8125 73.084816 7199.129883 74.06086 2667.778564 81.034019 2135.583008 82.065598 5728.991699 83.049675 4110.211914 84.044785 8936.288086 84.081306 166469.53125 84.599884 1576.490967 84.960197 123094.335938 85.028992 2679.518555 85.065338 4531.693359 85.084953 2475.099365 86.060585 6827.109375 86.097069 3987.915283 87.044502 3065.039062 88.076256 7177.733398 94.065498 3086.468506 96.081169 3989.41333 97.028641 3018.25708 98.008865 1884.680664 98.060455 5558.123535 98.975899 8725.376953 100.07605 258183.4375 101.00872 8302.414062 101.06002 8247.250977 101.079247 8002.846191 101.107666 6145.514648 102.055298 3849.593994 102.091499 4516.573242 102.970543 34281.457031 103.023544 1486.712402 110.060356 3883.192139 111.044426 2512.794678 111.091637 2048.253906 112.075966 13587.551758 112.112244 14370.239258 114.055359 3379.807129 114.066208 6282.190918 114.073784 1777.329102 114.091599 50613.4375 115.094917 2385.159912 116.070648 13404.900391 116.98613 7205.297363 117.073769 2501.934326 117.102371 36710.777344 119.01902 29244.947266 120.980827 21640.875 124.038063 2093.351807 124.075844 3603.70752 126.055527 3247.934082 126.091446 61966.300781 128.070572 34740.84375 128.080505 1839.452271 128.106934 3489.465332 128.986038 4608.450684 129.003113 20883.712891 129.065506 4304.641113 129.102264 122035.71875 130.049881 6739.911133 130.086319 74677.820312 131.018768 5142.025391 131.117767 9138.206055 134.029755 3739.098633 134.996399 5382.78125 137.029068 3935.692871 138.991623 2278.731689 140.053238 2644.09375 142.034912 10076.536133 142.086349 23865.025391 142.122665 4402.949219 143.018555 10817.400391 143.118118 7896.820312 143.996429 2003.296631 144.014404 3456.401367 144.065369 22089.431641 144.102295 3236.689209 144.113235 4513.562012 145.034622 2609.303955 146.995819 4900.791992 147.013763 61136.652344 147.025375 3955.0 147.112579 21702.349609 149.03006 2107.344727 152.106674 3602.345703 153.10231 6097.899414 154.086304 2323.127197 159.013275 2148.469482 160.045227 6991.158203 160.501266 2119.789795 161.02919 8296.571289 162.024612 5411.569336 163.026093 1720.928711 164.991501 3941.822754 165.00737 3086.299805 170.030411 5472.850098 170.063507 8154.602539 170.08107 9506.568359 170.117508 15112.4375 170.164719 3175.703857 171.024872 6307.960449 171.114059 8993.990234 171.149017 162244.1875 172.096115 11265.021484 172.109085 2049.941406 172.152481 5458.306641 184.012421 13893.033203 185.498962 2324.5 187.107773 3072.637939 187.143661 6038.645508 187.180771 5520.04248 188.039536 4051.704834 188.056549 4262.709961 188.090561 27022.087891 188.10585 3513.012207 188.128098 33918.007812 188.175598 143422.734375 188.956497 2666.89917 188.99057 2841.286621 189.036743 11048.124023 189.087189 7200.719238 189.122879 55044.925781 189.159576 12269.249023 189.178207 6604.387207 197.503128 3960.41626 206.003311 2895.510986 206.965637 2936.352051 207.001663 9433.470703 END IONS BEGIN IONS TITLE=CCMSLIB00016338990 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338990 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338990 SCANS=585 53.261093 1540.626831 55.055038 17327.464844 56.050278 8305.673828 58.065868 50729.5625 58.229679 2067.440186 59.049992 3933.534912 60.045158 8363.216797 60.056446 13533.935547 60.081516 38567.320312 65.886375 1826.402344 66.66127 1745.079346 67.003899 1715.092041 67.055 4396.572754 68.050293 2861.312012 69.034286 2229.367676 70.029243 3330.674561 70.065804 93887.429688 71.049728 2688.945557 71.069145 6512.328125 72.045074 23016.560547 72.081436 701067.875 73.029266 1921.495117 73.084648 13310.00293 74.024185 2831.565186 74.060654 9425.081055 74.07193 6140.341309 75.092094 2483.004395 76.039948 2482.071533 80.050285 3372.106445 81.034058 6204.959961 82.06559 22058.310547 83.049614 12233.6875 83.060562 2544.015869 83.758865 1755.594727 84.044861 17495.859375 84.081314 304597.375 84.960297 5725.187988 85.028862 6352.083984 85.047821 2255.08374 85.065269 7609.913574 85.084541 5210.598633 86.060555 8642.911133 86.096954 9562.015625 88.076195 35493.179688 94.065224 2104.359131 94.911491 1711.042236 95.049881 2206.728516 95.060898 3865.976562 96.044701 2254.051025 96.081314 7484.188477 97.028854 3755.541016 98.060364 9291.780273 98.09687 3589.809326 99.044556 1911.085083 99.05603 2750.149902 99.068855 2689.841553 99.092377 3198.978271 100.076065 573088.5625 101.00882 9791.045898 101.060127 42165.613281 101.07148 2163.928467 101.079117 12734.894531 101.107452 5946.237305 102.055267 7127.411621 102.091965 1870.301147 103.023872 1925.825684 104.107269 2752.980957 105.003456 3341.800781 107.000725 1915.770996 108.045082 2046.781006 108.080879 2527.588379 109.076271 8091.841797 110.06031 8127.382324 110.096771 3126.708008 111.04422 2070.297119 112.039566 4705.022461 112.075859 22583.705078 112.083115 2143.286865 112.087105 3756.422607 112.112312 44747.757812 113.059998 3237.061523 113.071198 3129.384521 114.055191 3441.952881 114.091553 155845.6875 115.087036 4543.558594 115.094604 2840.401123 116.019417 2144.841553 116.070869 39069.082031 116.985809 2671.807129 117.074059 7931.378418 117.102463 77055.320312 118.086487 6918.312012 118.105904 2229.971924 119.019073 36476.226562 122.071632 2209.072998 123.079269 16163.245117 124.07579 19318.068359 124.111885 4004.776123 125.010483 2166.640137 126.055206 4823.727539 126.091446 110769.3125 127.085884 3112.20459 127.123131 7963.358398 128.070709 218806.25 128.107208 15884.780273 129.003235 26251.765625 129.065872 20027.941406 129.074356 5551.446777 129.102295 121329.320312 129.138809 6639.50293 130.050034 14027.474609 130.086288 153526.515625 130.122726 6864.46875 131.018784 8553.538086 131.117905 27392.115234 133.0345 5439.679199 134.996155 2678.394775 137.019547 3364.630371 137.029327 5307.891602 139.086365 2315.863037 141.101959 5711.195801 142.034653 6793.667969 142.086288 132604.421875 142.122131 10566.432617 143.018631 13062.917969 143.089462 6048.234863 143.117783 11509.651367 144.014709 3016.076904 144.065948 2418.563721 144.101944 12094.145508 144.11264 3612.26709 144.138458 4502.005371 145.074677 2215.333496 146.081192 3498.657227 146.164902 3165.519043 147.013763 80991.398438 147.025467 4262.871582 147.112778 20944.316406 152.070862 3906.16333 152.10701 7390.03418 153.066757 2994.639893 153.102005 6755.319336 154.085953 6038.614258 155.117691 5116.858398 159.014069 4366.998047 160.045944 5332.52832 160.537979 1970.687988 161.029083 20021.308594 162.024155 4010.160889 163.087006 2529.960938 165.02536 2302.650879 169.097305 5760.576172 169.562561 2190.51416 170.029694 5985.247559 170.063522 12771.589844 170.081024 14507.166992 170.102402 4425.513672 170.117355 61068.082031 170.165207 6901.708984 171.112701 12991.678711 171.149094 396455.625 172.096359 10904.193359 172.109283 3188.351562 172.153976 15023.147461 177.024048 4981.87207 184.012329 17229.986328 184.045334 4012.590088 187.107056 21616.318359 187.126465 2788.604492 187.142838 17303.525391 188.039124 6919.042969 188.073532 7445.358398 188.091385 120499.226562 188.109238 8723.984375 188.128036 305476.71875 188.175613 371122.96875 189.023697 6373.10498 189.038101 3364.005127 189.060669 3645.348389 189.100937 13661.713867 189.120468 60105.726562 189.13652 16783.320312 189.159546 55875.1875 189.178146 14013.641602 207.002075 2549.80249 END IONS BEGIN IONS TITLE=CCMSLIB00016338991 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338991 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338991 SCANS=586 55.054794 6185.575195 56.0499 2120.907959 57.651012 1034.396118 58.065601 34835.910156 60.081284 14572.293945 69.07032 1151.756958 70.065437 35506.160156 71.049347 1633.107788 72.044624 9313.088867 72.08107 357616.375 73.08445 7353.967773 74.060318 2140.195312 74.071365 2339.672363 75.091858 1767.921997 79.870972 1014.227234 80.311211 1030.144409 82.065224 4395.757812 82.564079 1031.121948 83.04924 7515.089844 84.044426 1250.750244 84.080894 176753.609375 85.064835 2407.430176 85.084175 1622.456055 86.060249 1596.776733 86.096611 13883.803711 87.091682 1243.387695 88.075821 12747.097656 89.107361 5202.674805 97.076271 1081.008057 98.059959 5292.672852 98.096291 9560.364258 99.091789 5847.771484 100.075699 121423.578125 101.0597 19523.427734 101.070808 2519.244873 101.107399 21249.171875 107.000656 1760.993652 107.060303 1734.216309 109.076324 1770.889771 110.060219 1213.553711 110.096245 10563.672852 112.075783 21420.408203 112.112114 28347.162109 112.89576 60859.019531 114.091385 83084.515625 114.893089 66206.867188 115.086258 5492.322266 115.09407 2188.702393 115.123116 1394.838623 116.070557 7893.862305 117.102219 15977.414062 118.086227 1759.095459 122.176727 1109.203369 125.070892 1242.987061 126.091438 27313.855469 127.122856 6806.910645 128.106888 7113.565918 129.102295 30449.244141 129.138535 10638.09668 130.049469 1476.212524 130.086334 98342.078125 130.122421 1503.296021 131.089371 1918.601685 131.117996 20772.050781 132.031952 1269.628052 139.086395 1587.050659 142.122742 1441.457764 143.11792 6032.931152 144.101868 16001.064453 144.112976 4382.432129 146.165176 11281.415039 147.112976 5442.05957 151.086533 1815.306763 152.107101 8022.59668 153.102203 4725.722656 153.138382 4615.529785 154.086456 5444.550293 154.122696 63417.65625 155.117844 21653.457031 165.063293 1537.120605 169.097519 1766.020996 170.08046 1301.488647 170.117615 34914.742188 170.13176 1478.348389 170.151688 1179.976074 170.165833 3645.362793 171.111496 3851.90918 171.149231 202935.296875 172.096695 5062.56543 172.132751 10674.90332 172.144928 6586.91748 172.153091 6602.038574 183.013458 1613.81958 187.107391 12819.652344 187.144058 2589.825439 188.071823 1303.339722 188.091949 1501.73938 188.112595 3809.597168 188.127899 55262.457031 188.175766 226014.75 189.052628 1423.626099 189.100876 1530.19519 189.120865 13386.645508 189.136353 6294.509277 189.159561 25836.876953 189.17337 9838.407227 189.194412 1495.5896 193.521469 1128.343994 END IONS BEGIN IONS TITLE=CCMSLIB00016338992 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338992 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338992 SCANS=587 54.377861 1521.554932 54.380241 1999.697388 55.054722 28752.601562 56.049908 32154.291016 56.965271 6644.320312 57.033905 4076.77832 58.062706 3211.633545 58.065598 89216.945312 59.068928 2849.119385 60.044872 24013.505859 60.056019 13257.410156 60.08123 198283.390625 61.011074 1855.5 61.039913 1447.66333 67.054573 7439.120605 68.050011 3234.961182 69.03392 10529.706055 69.070168 30726.470703 69.889297 1548.952393 70.02916 6026.649414 70.065445 180321.578125 71.013351 1793.732178 71.049484 2202.830811 71.068863 9363.467773 72.044678 60101.582031 72.08107 3612954.0 73.028587 3520.168701 73.078438 13470.625 73.084343 148539.3125 74.023758 3500.143799 74.060165 22981.984375 75.092026 2160.781494 76.039642 6611.34082 76.075806 6726.246094 79.054115 2266.999512 80.049675 3976.605713 81.033768 9349.705078 81.070107 7207.916016 82.028954 2446.518799 82.065338 31127.179688 83.049316 10607.859375 83.060776 3322.367432 83.08564 3216.003174 84.04451 93260.007812 84.08091 977502.125 84.96022 3632.998047 85.028854 12114.614258 85.039894 2074.094971 85.047791 2393.444336 85.06485 14322.339844 85.0765 2566.767578 85.084152 14268.549805 86.060173 30131.091797 86.096527 249672.71875 87.04422 15464.407227 87.05529 3958.412842 87.100037 7564.666992 88.021484 3207.793457 88.039597 13211.273438 88.075462 2058.508301 90.055176 7329.292969 90.091255 3809.529541 94.065414 3577.996582 95.049149 3351.122314 95.060272 3512.467529 96.044823 2198.150879 96.080818 10979.382812 97.028442 8136.318848 97.039566 2321.259033 98.023636 3865.449951 98.054276 2702.936768 98.060051 33392.761719 98.096184 12687.144531 98.975708 3797.325928 98.983414 1866.949219 99.026451 1822.484009 99.044243 3563.499512 99.091545 14225.513672 100.075691 2698168.0 101.008583 2922.001953 101.072372 15968.104492 101.078964 147473.90625 101.107544 14701.041992 102.055023 20492.623047 102.091347 10423.524414 104.053291 3339.989014 104.106911 34371.636719 106.026627 2017.430054 106.065079 1526.629395 109.064575 2047.075806 109.076111 9027.520508 110.023369 11354.478516 110.060204 6575.224609 110.071045 8088.975586 110.096527 2698.253906 110.594139 10143.333008 111.04425 3885.026611 111.055199 2672.488037 111.091286 1903.979858 112.039307 8916.799805 112.075661 75719.96875 112.086922 4060.117432 112.112083 75281.429688 112.999817 9118.741211 113.071022 2770.630371 113.107376 7746.297852 113.115517 6685.951172 114.055176 13628.631836 114.091354 408577.40625 115.086792 9297.46875 115.094933 15177.138672 116.019844 2374.990723 116.070831 23023.470703 116.951691 3227.901367 117.102234 460055.5625 118.026077 7072.199219 118.033585 2026.6427 118.08622 53061.25 118.098991 2426.814209 118.105438 28364.941406 118.96743 2082.844971 119.018822 8242.93457 119.975288 3284.515625 123.078789 6688.333008 124.03878 9285.657227 124.075455 22605.679688 124.111511 1895.344238 125.034317 3359.887695 125.060204 1926.438232 125.070786 3722.866211 126.054893 12550.118164 126.091331 265226.1875 127.049507 2800.898682 127.086143 5556.993652 127.09594 2505.831299 127.122917 50814.5 128.070587 344656.28125 128.107208 12677.728516 128.126358 3512.665283 129.003448 1998.843628 129.06575 49580.488281 129.074387 27020.216797 129.102219 321702.71875 129.138458 10119.220703 130.050079 30864.998047 130.086258 634803.3125 130.12262 40379.480469 131.018585 2731.570068 131.080902 1786.865356 131.089752 10209.654297 131.117889 44613.78125 132.065247 2391.899902 132.588821 2863.435303 133.034485 3050.433594 138.055069 2456.780273 138.091705 1898.427368 139.086319 2719.848877 140.052704 8686.635742 140.070618 2090.460693 141.065369 9345.870117 141.101898 17941.125 142.035339 3269.133789 142.049911 8329.117188 142.086288 240402.40625 142.122803 9839.55957 143.018509 6255.971191 143.082123 3970.956055 143.090469 18858.908203 143.107758 2526.817139 143.117889 53742.308594 143.605698 2238.123535 144.014481 7049.14502 144.066528 5772.071289 144.078461 11309.920898 144.101959 39141.785156 144.138504 16137.371094 145.015778 2026.639771 145.105469 1831.523926 146.029312 2750.329102 147.01387 6693.512695 147.101028 3798.853516 147.112793 110522.164062 148.060135 8629.59375 148.11647 2017.774414 151.098114 17136.791016 152.053329 2198.432861 152.070847 6053.932129 152.082031 2145.121094 153.102524 16075.526367 154.086624 8703.197266 155.080963 2449.609619 155.117996 3585.65918 156.974396 2502.988525 157.0979 6145.812012 158.093201 2450.314453 158.971542 6158.29834 161.028824 2917.149414 162.024765 3824.780273 166.001862 24107.949219 166.086349 7070.050293 169.049164 1781.838623 169.096909 4817.36084 169.108917 32726.929688 169.132462 2481.664795 170.048553 4336.23291 170.063538 98535.234375 170.081131 43906.621094 170.117569 64122.652344 170.165039 24028.671875 171.066025 7184.916992 171.149216 1272212.875 172.096771 70703.898438 172.108322 3211.162842 172.133179 4416.489258 172.152878 137044.703125 175.118469 6070.518555 176.982834 3778.903809 183.113205 8093.422852 184.012589 56005.746094 186.967682 9685.884766 187.057693 86761.921875 187.072464 5086.647461 187.107346 48961.40625 187.143951 126444.757812 187.180618 3375.02002 188.036957 8520.477539 188.058182 2394.089844 188.074005 17163.662109 188.091507 196242.5625 188.128281 56572.5625 188.175705 1100274.75 189.019989 2605.827148 189.073517 161764.96875 189.096344 12398.416016 189.122742 166433.453125 189.159821 509296.1875 189.178711 135643.21875 204.977753 3385.002441 207.028305 3663.076416 209.091843 2708.618408 END IONS BEGIN IONS TITLE=CCMSLIB00016338993 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338993 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338993 SCANS=588 58.065571 3465.517822 58.646049 790.125061 60.04472 1161.045166 60.081177 3710.00293 70.065338 4339.824707 72.044823 1525.177002 72.080986 41083.855469 84.080841 21996.076172 86.060234 901.013123 89.45163 985.11615 90.370209 868.749084 90.420738 877.145508 91.46225 899.141479 97.028145 1480.373291 98.059875 1351.583008 100.075607 29393.5 109.136078 823.317932 110.536148 933.970886 112.112457 1699.119507 114.066093 4890.512695 114.091255 8955.442383 117.102112 6298.689453 119.01825 1155.86377 120.003212 4093.197998 121.670326 915.068115 126.055107 1349.543823 126.091614 1726.506958 128.070587 5078.09375 129.102097 6038.592773 130.086349 10157.836914 131.117935 1542.295166 139.863007 816.039612 142.049866 1326.362549 142.086304 4833.938965 144.112549 1117.041626 147.014099 1441.655396 154.757675 943.924072 166.001877 6609.101562 169.096237 832.799622 170.063644 1379.400269 170.080597 938.129333 170.117447 1275.078003 171.149033 25771.652344 183.291763 1019.930237 184.011993 20144.169922 187.107834 2120.486084 187.143982 1607.585449 188.091766 5749.046875 188.127533 5072.740234 188.144211 1091.18811 188.175461 24482.082031 189.137329 1629.687134 189.159561 4804.92334 207.029037 1280.515503 END IONS BEGIN IONS TITLE=CCMSLIB00016338994 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338994 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338994 SCANS=589 55.054729 10642.811523 56.049999 7480.772949 58.065544 79591.359375 60.037189 1463.658081 60.044811 14877.853516 60.056042 1968.773071 60.081169 12087.115234 63.994091 1761.564087 67.054482 3228.438721 69.070137 11301.335938 70.065392 201323.5625 70.557404 1785.383911 71.068619 21415.0625 72.044594 40457.019531 72.081009 2148234.0 73.078072 2502.70752 73.084335 40205.175781 74.06012 2665.56543 75.091843 3202.560791 77.443314 2037.424561 82.065033 2290.221924 84.044487 22856.847656 84.080818 282678.53125 85.03981 1886.549072 85.06469 3321.29248 85.083954 3175.976318 86.096405 66085.4375 88.039482 3997.249756 89.877586 1762.501709 90.040184 3109.193604 94.929741 4003.301514 96.005753 7193.162109 98.008652 8267.237305 99.05471 2030.876831 99.091621 7472.591797 100.075607 1744259.25 101.078842 41924.375 101.107132 9239.22168 102.054764 4617.320312 105.003067 2155.795898 110.938583 1864.46582 112.075874 4072.207275 112.112045 76416.8125 113.000206 3042.676025 114.091286 221009.078125 115.094795 4348.153809 116.019096 24840.357422 116.070503 155234.3125 117.07399 21125.859375 117.10215 290790.0 118.034676 3484.294189 118.086098 25474.484375 118.105408 7844.616699 120.003075 9366.453125 124.036858 25827.212891 126.055008 2334.457275 126.091164 65184.4375 127.086266 2075.084961 128.019119 3047.560303 128.070435 10998.991211 128.106293 1860.281494 129.102127 214905.4375 129.138489 10702.963867 130.049942 9864.433594 130.086166 132337.5 130.122574 4663.902832 131.090027 2742.764648 131.117874 44792.199219 134.029434 18951.566406 135.031189 2511.058594 137.535156 3569.981689 141.101807 4505.802246 142.034714 3416.057617 142.086395 4310.444824 143.118011 20110.181641 144.014114 70830.179688 145.015244 9141.570312 146.028976 6938.282715 147.014877 1978.435669 147.031128 2940.834229 147.112747 46241.878906 147.991837 4327.179688 148.003632 65338.71875 148.060547 2958.716797 152.040588 12383.18457 153.102402 9980.110352 155.080841 2416.764893 155.117264 2505.232666 162.024643 80550.578125 163.026047 6786.832031 163.986053 7655.723145 166.001831 175228.28125 166.085953 2538.932861 169.985962 13268.522461 170.165009 23555.474609 171.149124 947096.5625 172.096237 15110.402344 172.153091 46501.679688 181.996414 25522.103516 184.012421 589177.875 187.056931 4314.242676 187.107681 33887.351562 187.956985 4389.534668 188.035767 22769.083984 188.054718 14887.81543 188.175659 820133.0625 189.017899 38559.289062 189.07193 2872.131348 189.123123 68753.15625 189.159668 33794.683594 189.178665 40206.152344 202.022583 4663.408691 207.028397 55299.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016338995 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338995 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338995 SCANS=590 58.065556 10374.561523 60.044792 971.379272 60.081211 14889.865234 61.564758 908.57428 65.383385 889.398621 66.571587 1021.217407 70.065346 6742.90332 72.044739 2335.969971 72.081055 109795.570312 73.084366 1418.829224 74.071487 1365.228882 75.091766 1034.827148 84.080887 83076.296875 86.059822 1728.770874 86.096291 1196.522949 94.507378 1252.069092 95.060349 1655.82312 95.24601 990.142761 97.028488 1015.962891 98.059784 4118.000977 100.075661 88923.179688 101.079193 1080.601929 104.008476 1159.389526 104.622574 943.578064 112.075478 2002.963867 112.112083 8736.261719 114.06633 7205.716797 114.091309 25155.875 116.070328 4561.441406 117.102066 13120.203125 119.018692 1499.696655 120.002998 4809.656738 124.036995 1094.059448 126.091293 13972.577148 127.123001 4422.024414 128.070786 10913.845703 129.102188 35475.605469 129.138138 1169.470703 130.086258 46735.191406 131.117676 4301.460938 142.086197 6357.680176 143.018753 1254.575195 143.118179 1160.78125 144.137894 1861.984741 147.013382 5700.595703 147.112671 3987.390381 153.099625 1000.330139 166.002792 1218.591187 170.063278 4407.953613 170.079544 1278.10144 170.117661 5092.453613 170.165146 1785.984131 171.149185 86546.078125 172.096146 1912.304688 172.108826 1066.104492 172.152359 4794.905273 184.012436 7232.987793 187.107224 4705.916504 187.143723 8592.782227 188.090973 12528.728516 188.10498 1768.571411 188.129089 8239.053711 188.148651 2268.77124 188.17569 77282.960938 189.122223 11487.508789 189.159668 18068.539062 189.178848 5739.128418 196.010193 1099.881104 END IONS BEGIN IONS TITLE=CCMSLIB00016338996 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338996 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338996 SCANS=591 55.054989 2145.780273 56.050247 2872.493164 56.965618 2529.281006 58.065903 41737.292969 60.045158 4103.262207 60.056396 21343.203125 60.081551 20914.34375 60.539616 1778.224121 60.609055 1723.289673 61.118813 1954.027832 70.065781 61457.847656 72.045021 9786.175781 72.081421 978076.75 72.085556 6333.943848 73.078468 2112.6521 73.084778 47757.65625 74.060608 3640.221436 74.071922 18617.193359 75.092316 2515.103271 76.076294 8089.974121 76.901535 2028.719482 84.044876 17473.65625 84.081329 96418.03125 84.083893 2718.631836 84.960297 2210.844971 85.084618 4325.843262 86.097 3783.251221 98.096886 3010.964355 99.092239 2613.842041 99.472191 2239.180908 100.076088 793635.25 100.082787 5525.369141 100.591866 3294.918457 101.0196 4699.553711 101.071243 7276.614258 101.07943 48274.40625 101.082344 1793.72583 102.055534 2475.429443 103.001236 2227.18335 112.076042 2344.169434 112.087189 8511.766602 112.112396 42368.277344 112.896019 9086.188477 113.115784 2927.787354 114.073486 2455.541016 114.091599 105916.125 114.095802 3177.08667 114.893135 6064.875 115.086906 5920.01709 115.094925 7848.272461 116.07077 21226.048828 117.102463 123474.398438 118.045906 2711.402588 118.105629 6675.063965 119.030365 13821.640625 120.003479 7117.61084 121.500549 2263.554688 122.02581 1907.509399 122.274467 2298.162354 126.94175 2650.77832 127.086632 23812.837891 128.070587 3887.122559 129.003738 2735.751953 129.014603 15246.575195 129.102219 10263.200195 129.138718 7442.193359 130.015411 2532.5271 130.049911 6932.342773 130.086334 77438.414062 130.091202 4062.176025 130.097504 33462.273438 131.11792 25237.701172 137.040695 3429.595703 143.117859 7684.824707 144.014206 2891.035156 144.11319 16522.099609 146.165115 6430.0625 147.025024 48404.320312 147.112625 5519.200195 148.004074 5251.075684 148.026047 9288.098633 155.11763 5660.310547 158.092163 4635.377441 161.052124 12819.880859 164.211182 2311.105469 165.035431 5678.918457 166.001709 3298.17334 170.06308 6345.734375 170.165085 10111.075195 171.149124 450933.9375 172.107758 12027.960938 172.145233 5142.085449 172.152344 50231.1875 172.99942 5067.292969 173.091919 27891.90625 179.062241 3316.592529 184.012711 11503.52832 188.034851 2789.386963 188.128281 2763.866943 188.175674 392802.09375 189.003586 5095.37207 189.073227 24831.689453 189.134537 44548.308594 189.15979 25247.617188 189.1716 5573.328125 189.179016 51572.347656 190.137314 2228.23291 END IONS BEGIN IONS TITLE=CCMSLIB00016338997 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338997 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338997 SCANS=592 50.545883 2051.566162 55.018246 2188.226074 55.055065 11942.527344 56.05024 8028.706543 56.965485 22886.089844 57.034309 2956.822021 57.816845 3254.494141 58.065872 125817.976562 60.045197 18602.771484 60.056404 13337.914062 60.081532 5900.781738 67.054855 2955.297363 69.034149 9381.927734 69.070465 3289.416504 70.06575 49472.226562 70.069237 4783.881348 70.271652 2057.435303 72.044975 48435.8125 72.081413 1317435.375 73.084671 24460.177734 74.060646 2705.029785 75.092186 9533.514648 82.065765 4769.824707 82.864029 2577.915039 83.049591 4266.312012 84.044876 6438.592773 84.081306 239268.21875 84.960175 23932.755859 85.028992 3057.704102 85.065376 8161.463867 86.060509 7079.745605 86.096817 6114.435059 88.024902 2566.526855 88.076218 9493.147461 96.081085 2860.168945 97.029015 4254.811523 98.06012 3015.003418 98.975876 14271.579102 99.092201 6595.985352 100.076065 1062526.875 100.991295 6267.410645 101.008835 11498.429688 101.060127 13463.148438 101.072998 5054.457031 101.079201 25591.128906 101.107689 6020.231445 102.055794 2237.041016 102.09211 4060.262939 102.971016 4719.541504 105.003609 5385.834961 106.00441 5471.20752 107.001175 7801.310059 110.975365 2487.957275 111.044327 3905.379883 112.076035 18207.75 112.112312 104184.203125 113.115517 3999.163818 114.091568 376234.90625 115.087341 3658.018799 115.094864 10766.160156 116.070885 27027.019531 116.986267 14440.609375 117.074127 7414.433105 117.102432 152555.8125 118.035225 3953.830811 118.105591 5242.374023 119.00206 6579.815918 119.018997 48319.164062 124.075409 4243.685059 125.010445 3362.452393 126.091385 64305.785156 128.070404 21534.691406 128.10704 3873.888428 128.986465 3035.375732 129.003204 33982.660156 129.066193 3559.94043 129.102249 165197.84375 129.138763 11724.399414 130.05011 7322.813965 130.086273 108999.945312 130.122818 9509.84668 131.019028 6035.911621 131.117966 74066.460938 133.016357 2834.238037 134.996994 12435.080078 137.011459 3181.683105 137.029755 6743.405762 141.03038 2782.809082 142.086243 16028.226562 142.122223 3593.011475 143.019119 18779.21875 143.117661 25962.917969 144.112732 5911.674805 146.014343 3574.325928 146.165359 3653.521729 146.995911 7733.411621 147.013794 92191.367188 147.030991 8229.671875 147.112869 32770.449219 147.991364 2720.431641 148.004227 3155.146484 148.047302 2544.583252 150.991547 3516.91748 152.10704 5894.095703 153.102341 11633.726562 154.086884 3333.437256 156.03598 49051.132812 156.537933 4500.149414 159.013535 6332.163086 160.045319 4405.780762 161.029694 17043.320312 163.985794 4981.149414 164.022217 3835.019043 165.006546 12104.057617 165.040894 16520.039062 166.001694 69926.84375 168.036621 3509.777832 170.028763 5001.276855 170.063461 16832.521484 170.079895 4671.285156 170.117172 14093.485352 170.164856 22483.851562 171.149078 876175.0625 172.095642 13956.959961 172.131134 3596.597656 172.153305 32349.369141 176.026093 13448.453125 176.525925 4753.387695 177.024704 8976.305664 177.042389 6748.164062 181.996597 11567.393555 182.034225 3854.29248 183.018036 8963.675781 184.012405 403460.875 185.031387 14824.160156 185.532898 5480.075195 187.107468 6996.782227 188.009796 3979.299072 188.040009 3681.031494 188.059174 5207.92627 188.091248 10464.892578 188.104721 6917.493652 188.128967 31964.238281 188.175629 849937.625 189.019745 14657.615234 189.087753 4991.45166 189.122711 48175.34375 189.138016 4027.256592 189.159668 49939.679688 189.178879 40904.699219 202.022797 7949.317383 206.964417 2888.024414 207.028351 44385.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016338998 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338998 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338998 SCANS=593 51.11631 974.821167 55.05468 1887.342651 56.04995 1160.217407 56.965157 1547.860962 58.065529 27911.359375 60.044819 2063.724854 60.081261 5055.608887 60.7523 1156.191406 61.482666 975.406921 70.065392 7675.688477 72.044685 13150.592773 72.081024 458439.0 73.084404 5223.680664 74.060226 1746.805054 81.033455 1250.53186 82.065155 1435.964233 82.742676 1020.867126 83.049301 1150.311768 84.044502 1726.916382 84.080864 31986.671875 84.959854 11627.825195 85.028732 1335.419556 85.084366 1527.550903 86.059959 6561.277832 88.075623 2648.416504 89.588905 1089.495972 94.065285 2602.128906 94.224373 1123.80481 95.060402 7063.508789 96.080879 1829.669556 98.059883 1785.067261 98.97525 1469.047852 99.026268 8062.217773 100.07563 417138.53125 101.008392 9039.56543 101.059723 1726.10437 101.078979 6197.494629 102.969971 2490.573242 104.106651 1371.521606 106.065102 1317.930054 107.072838 8006.422363 110.060249 1446.255615 112.075912 4929.500488 112.112144 24037.0 114.066208 23357.042969 114.091347 78176.96875 116.070549 2001.173096 116.986183 2381.622559 117.093819 2110.690674 117.102119 56460.296875 119.018814 33652.148438 124.075737 6135.936523 126.091255 1921.626709 128.070511 45853.074219 128.107224 1407.218628 129.003189 32781.402344 129.065598 7109.666016 129.102219 4904.655273 129.138184 2142.625977 130.086365 7904.766113 130.122513 1338.196045 131.01889 5694.373535 131.117981 15476.222656 133.034744 1569.659912 137.028793 1367.071655 139.044617 8557.740234 140.052734 35437.703125 142.03479 2728.737305 142.086273 28710.224609 142.096313 2226.554932 143.018936 13666.374023 143.117828 6122.437012 147.013733 63593.171875 152.053116 15501.705078 152.070541 1297.187256 152.106796 1590.900635 159.013504 2715.583496 160.04541 1511.941284 161.029587 8323.853516 166.002136 4548.975098 170.0634 304548.875 170.093414 7436.727539 170.117477 7649.461426 170.165543 4598.310059 171.066818 13611.102539 171.149094 221511.609375 171.506882 1172.463989 172.152054 5706.806641 182.980896 1414.333496 184.012527 16312.65332 187.143295 1538.197388 188.073547 25242.865234 188.09137 27645.033203 188.103851 10528.604492 188.129471 10265.982422 188.175629 194465.125 189.024063 2596.687744 189.099091 1807.524292 189.123047 5554.011719 189.159729 15389.755859 189.178528 8767.603516 206.966522 1241.247192 END IONS BEGIN IONS TITLE=CCMSLIB00016338999 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016338999 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016338999 SCANS=594 55.054707 5678.69043 56.049953 5724.178711 56.965309 14538.022461 57.034103 1860.839355 58.065586 23602.160156 60.044823 14717.31543 60.056137 9305.462891 60.081135 2534.201172 61.028713 1272.410645 67.054718 1357.802002 69.034027 1959.401245 69.070229 1698.783813 69.086464 1001.814453 70.065414 35299.347656 71.049484 1860.096191 71.06881 1195.436279 72.044601 15371.577148 72.081078 506362.15625 73.084427 10811.619141 74.060387 2819.384766 82.065346 6284.090332 83.049057 2084.950439 84.044487 13322.416016 84.080917 276531.3125 84.959824 52935.375 85.047768 1236.592041 85.064842 7672.421387 85.084244 1894.802734 86.060242 2860.496094 86.096634 7059.618164 87.044724 1283.473022 87.050331 1323.244629 88.021866 1682.53772 88.039444 1728.081543 88.075912 2089.745361 88.952629 2343.51123 89.987541 1322.384277 94.065048 2750.125977 95.060326 1447.362549 96.044617 1548.113159 96.080658 2461.572021 97.028374 2482.676758 98.06002 1978.430176 98.822052 1415.056519 98.975555 18899.40625 99.091515 2129.733643 100.075706 421038.59375 101.008476 10649.470703 101.059738 6852.594727 101.072922 1732.665161 101.079048 8033.233398 101.107407 9066.989258 102.054939 2411.086182 102.091286 7023.711426 102.970291 7298.79834 107.001312 1099.690796 108.486351 1054.995239 110.060127 2087.685547 110.975716 2309.513428 111.043961 2221.425293 112.075653 21099.195312 112.112068 20057.464844 113.008453 1148.263428 113.071182 1475.700684 114.054993 5685.435059 114.066368 1661.387939 114.0914 70584.625 114.103172 1975.406372 115.094925 1647.746948 116.01947 1512.381104 116.070618 28553.277344 116.985771 12408.514648 117.073898 2577.604736 117.102211 57863.695312 118.086136 2589.467773 119.018944 20232.3125 120.980637 2046.654663 124.075394 1717.622803 126.091316 107197.8125 127.08654 1430.609131 127.12294 6875.976074 128.019669 1604.529419 128.070557 43239.324219 128.080383 2212.767822 128.106705 7325.580078 128.985992 7944.953613 129.003326 23427.734375 129.065674 2475.937744 129.102203 210581.140625 130.04985 12698.070312 130.086304 124336.742188 130.122421 1569.980957 131.019012 2296.705566 131.118118 8243.089844 132.018814 1299.165649 133.034546 2227.932373 134.030365 1484.862793 134.996429 4825.532227 135.649826 1260.835327 137.029739 1638.208496 140.071228 1344.251099 141.102264 1475.267822 142.034683 6913.663086 142.08638 25683.496094 142.122482 1721.536499 143.018951 13184.524414 143.118027 9210.342773 144.01445 4210.024414 144.065948 1699.165283 144.11351 2097.871094 146.029968 2017.899292 146.996124 6629.82666 147.013885 44788.753906 147.031067 4206.165527 147.112854 34946.359375 149.012329 1526.026855 150.976425 1450.472656 152.070648 2129.0271 152.118317 2436.486328 153.032318 1495.589111 153.102554 16256.743164 154.086258 2603.950928 156.113724 1383.96106 157.074219 1365.517334 158.996445 1461.335449 159.014664 2826.591309 160.045547 5170.80957 160.961014 2355.129639 161.029419 9966.416016 162.024536 1680.410645 164.991196 4651.378418 165.006485 1825.276611 166.002243 4372.212402 170.030396 5120.619141 170.063889 7826.677246 170.081146 7880.350098 170.117477 7072.81543 170.165482 5191.199219 171.025162 6437.626953 171.048874 1694.422241 171.112946 11848.521484 171.149216 216644.25 171.571579 1455.70459 172.096771 18789.496094 172.152863 10726.521484 184.012482 14834.766602 186.066025 2619.817627 187.107986 5817.344727 187.142075 10496.12207 187.180466 2554.87085 188.006683 2074.556396 188.022675 2382.945801 188.040039 1920.544189 188.056564 4565.213379 188.090912 42463.625 188.128601 11824.555664 188.175705 183349.0625 188.498032 1685.66748 188.955582 7403.026855 189.006546 1465.150879 189.021637 1504.046631 189.037125 10366.711914 189.08783 5244.657715 189.123795 70411.492188 189.159668 18615.238281 189.178864 6954.847168 206.966141 5367.787598 END IONS BEGIN IONS TITLE=CCMSLIB00016339000 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339000 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339000 SCANS=595 54.380054 2033.129883 55.018372 1855.857666 55.054699 45515.175781 56.049801 28728.210938 56.052135 1759.657227 57.033871 3552.296387 57.057823 2032.174072 58.065521 118263.054688 58.853893 1436.240601 59.060684 4064.370605 60.044765 56026.519531 60.05595 37835.398438 60.058632 1739.969727 60.081127 114641.726562 61.028778 7944.520508 61.039936 1478.621704 63.41716 1708.052856 67.054535 13706.150391 67.44973 1396.741943 68.049744 7899.563477 69.033806 16237.359375 69.069992 19632.914062 70.029037 3385.789307 70.065331 189378.984375 71.0494 9306.303711 71.068733 9492.871094 72.044579 74593.21875 72.080963 3802001.75 73.028587 12547.051758 73.078293 13981.522461 73.084259 139091.078125 74.023842 7311.516113 74.060165 34354.019531 74.071541 9422.536133 74.096527 3081.474609 75.091774 4126.29834 75.130447 1880.467896 76.039482 10812.665039 76.075706 4005.284668 80.049583 4157.39502 81.033707 8837.985352 82.065178 32784.566406 83.04924 28626.523438 83.060547 13201.582031 84.044411 170871.640625 84.080788 1490137.125 85.02858 19674.248047 85.039894 1959.50769 85.047791 3272.779541 85.064796 24952.701172 85.076553 2197.475342 85.084106 17267.052734 86.059982 66947.046875 86.071083 1894.145752 86.096397 186779.5 87.04409 7642.237793 87.055084 3765.837402 87.099846 1626.344482 88.021339 1983.685669 88.039413 10142.6875 88.075554 4181.872559 89.107185 11698.709961 90.054977 10198.978516 90.28582 1710.150146 94.065247 13383.586914 95.049248 3705.436523 95.060143 19790.869141 96.005486 7363.745605 96.044434 7042.711914 96.080688 9118.442383 97.028297 10163.400391 97.065269 2101.598145 97.075867 3462.109131 98.008652 1711.931274 98.059586 16931.195312 98.096169 8108.77002 99.026375 3289.46167 99.043716 12694.038086 99.054573 3652.149414 99.09156 13295.626953 100.075554 2754333.75 101.008202 3616.653076 101.071808 18243.417969 101.078796 156671.953125 101.107056 30407.320312 102.054909 27355.255859 102.091118 15485.125977 103.122604 2554.564209 104.106773 40433.957031 105.002998 2327.880371 106.064423 1916.256714 107.001091 2369.766113 107.073189 2783.693359 109.076035 35190.835938 109.633255 1971.522217 110.06002 28441.390625 110.096306 2307.781738 111.043854 26986.296875 111.091476 7658.627441 112.039124 10219.999023 112.046402 3050.965088 112.075493 81052.640625 112.087097 11556.69043 112.111961 83923.898438 112.999817 2306.627441 113.034134 2111.705322 113.059731 22435.521484 113.070923 7003.647949 113.115257 4176.663574 114.054993 9170.12793 114.066078 129312.382812 114.091217 385694.96875 115.050652 2541.694336 115.086502 21128.28125 115.094719 15851.412109 116.01915 12078.307617 116.070488 122466.523438 117.065987 3286.098633 117.074234 7298.472168 117.102081 433112.3125 118.086052 97889.75 118.095299 2284.942871 118.098526 3275.926514 118.105293 26491.302734 119.018959 14308.767578 120.141991 2372.427979 122.013382 7165.075195 122.059807 3547.73584 123.06282 2924.759033 123.091988 15949.953125 123.564919 1956.704102 124.037033 29453.935547 124.075294 17756.580078 124.111786 2302.277344 125.07093 12849.21875 125.079262 2347.95166 125.107124 2812.506104 126.054878 31818.09375 126.091164 494610.34375 127.049721 2441.253418 127.058609 2769.804199 127.086273 7901.854492 127.122818 93462.007812 128.070419 332633.6875 128.10704 26939.035156 128.125977 7712.673828 129.003525 12721.6875 129.055237 5562.028809 129.065643 64335.640625 129.10202 901168.0 129.138565 9188.373047 130.049698 48794.035156 130.08606 695632.0625 130.122452 34102.945312 131.018661 10491.960938 131.089783 3265.95874 131.117645 34965.34375 132.06517 10441.415039 133.033966 7697.035156 134.029526 9123.693359 137.019104 7198.202148 138.034744 1952.829102 138.054459 3193.201416 139.044586 2826.544434 139.058365 4054.918213 139.086777 17366.310547 140.052383 21573.835938 140.070496 7359.764648 140.106903 2099.788818 141.065094 4130.967773 141.101776 17812.890625 142.034653 10349.884766 142.049423 6371.302734 142.086136 194353.03125 142.122696 11318.15625 143.018768 11321.558594 143.080032 3306.876709 143.090485 18135.867188 143.11763 82138.492188 143.128433 2757.358154 144.013824 34520.828125 144.065414 12002.936523 144.075317 2287.523438 144.101669 16444.958984 144.113068 10818.609375 144.138275 8175.192871 145.015594 4162.01709 146.1651 2491.287598 147.01358 15854.300781 147.076385 11238.629883 147.112595 161529.828125 148.059921 14850.738281 151.086395 30780.392578 151.098206 6940.88916 152.041199 2330.783691 152.052994 7134.731445 152.070328 14695.508789 152.105881 2786.285645 153.102066 51835.351562 154.086273 25228.888672 154.122574 9311.616211 155.018677 2693.092529 155.080475 2343.206543 155.116745 12865.81543 156.885056 2194.107422 157.046921 8283.070312 157.06105 2067.027344 157.108551 2452.624268 158.030182 3751.491943 158.092346 7706.775391 158.971954 3072.720459 159.113342 2786.005615 160.045044 6686.859863 161.02919 9058.264648 162.024475 43903.066406 163.025757 8394.197266 169.047379 2650.256104 169.096375 41745.550781 169.108658 8270.214844 169.133148 9139.276367 170.032059 5365.039062 170.046143 10220.674805 170.0634 233860.015625 170.080566 44462.207031 170.093307 9249.314453 170.117249 119625.265625 170.164902 30141.802734 171.06572 22818.314453 171.111496 62989.605469 171.148987 1204167.375 172.058929 2005.053223 172.07225 7423.314453 172.096375 110806.945312 172.132843 11595.389648 172.152756 136763.015625 173.029907 3270.328369 175.118484 26940.064453 183.112717 2398.193115 184.04483 2816.83252 186.9673 3794.712402 187.057632 39520.15625 187.091751 8872.710938 187.10733 232991.546875 187.143707 210654.25 187.180588 11672.817383 188.035492 30721.490234 188.056686 8256.387695 188.074173 24861.433594 188.090607 162749.8125 188.105804 12685.072266 188.128052 57243.570312 188.147171 29681.123047 188.175446 1011525.8125 189.01622 22611.367188 189.037567 7007.406738 189.07225 12596.746094 189.09671 20064.888672 189.122543 361432.9375 189.159622 342667.875 189.178589 115046.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016339001 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339001 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339001 SCANS=596 55.018322 2043.310181 55.054733 11016.880859 56.049858 9048.424805 57.03397 7006.456543 58.06559 40909.269531 59.068764 1691.591919 60.044865 14059.649414 60.056107 6795.67627 60.081219 61982.695312 61.028847 2355.354492 64.723167 939.839966 67.054535 1599.03894 68.049652 2844.756836 69.033844 6622.78418 69.070282 3019.30542 70.028801 1810.951904 70.065392 63065.566406 70.298866 1209.567871 71.013077 1552.436157 71.049568 2230.074707 71.068977 1595.451904 72.044601 22076.703125 72.081032 927236.5625 73.028648 16047.811523 73.078094 1799.858154 73.084328 40625.621094 73.088196 1696.704224 74.023743 1354.002563 74.060341 11415.739258 74.071495 2851.924316 75.09153 1149.912964 76.010132 1138.423218 76.03949 1547.002563 80.0495 1482.269775 81.033867 1577.821655 82.065254 12192.351562 83.049103 5196.402832 83.060471 8762.734375 84.044449 62073.171875 84.080833 251600.53125 85.028503 10383.71875 85.04763 1351.709717 85.064827 4915.244141 85.084122 8344.5625 86.059998 22205.388672 86.096466 34060.265625 87.044235 2994.239746 88.039337 4655.484863 88.075539 4629.468262 90.054939 2517.788818 94.065094 7026.680176 95.060219 8765.835938 96.005524 2000.870605 96.044197 1961.390381 96.080811 2106.511719 97.028481 15564.390625 98.008759 1905.297852 98.05983 3072.998779 98.096077 1899.336182 99.026604 1961.513306 99.054993 1484.93396 99.091537 2776.770508 100.025673 1690.162354 100.039009 2915.375244 100.075592 714039.0625 101.008461 8426.045898 101.059616 5611.415527 101.07135 7085.596191 101.078789 40645.964844 101.107071 1976.036621 102.054832 6579.766602 102.091644 4808.196289 104.106888 15794.677734 107.072601 1361.771973 109.076019 9497.72168 110.013451 1719.894775 110.023682 1126.514893 110.060013 6501.629883 110.071236 2542.665283 110.096191 1976.325928 110.593681 2003.933716 111.04409 2774.781982 112.039055 7982.20752 112.075607 21024.095703 112.086861 4869.85498 112.111977 25643.34375 113.059647 4575.267578 113.070961 1812.53186 113.115265 1857.724976 114.024246 1243.119751 114.054459 2269.177246 114.066124 82727.890625 114.091248 143383.578125 115.038963 2086.494385 115.062752 1446.162109 115.086761 2969.477783 115.094521 1998.410645 116.019569 15171.701172 116.070625 16005.631836 116.985733 1457.809448 117.020546 4664.007324 117.02874 1238.918945 117.06559 1817.695312 117.102142 123738.421875 118.034691 2311.432129 118.086205 5747.402344 118.105415 7022.428711 119.018929 17690.183594 120.002808 9526.071289 120.965858 2743.15625 122.013565 7907.374023 122.05928 2108.85376 122.513596 2268.878662 123.012932 2472.678223 123.029106 2484.161621 123.062965 2049.645508 123.07888 1391.338379 123.091759 2697.914307 124.037071 16152.896484 124.075546 7349.754395 124.11171 1643.083984 125.070633 2325.268799 126.054756 13026.858398 126.063904 1507.972046 126.091194 54942.417969 127.086601 1527.01123 127.12291 42221.796875 128.01326 2266.626953 128.070526 71723.726562 128.081451 6866.996094 128.107452 9274.176758 128.126373 2308.347168 129.003448 10382.712891 129.028702 5744.70459 129.055481 1943.568359 129.065567 56208.8125 129.073715 3903.427979 129.102127 91990.59375 129.138458 4874.340332 130.036804 4820.154785 130.049454 10788.869141 130.069885 4303.145996 130.086151 143663.5625 130.122604 15745.547852 131.018616 23183.060547 131.117905 11518.095703 131.519257 1947.553467 132.01796 6413.479004 132.033768 2165.387451 132.065262 4239.895508 133.034027 2943.462402 134.029236 9991.035156 135.029953 2949.623535 135.09198 1400.791504 137.019241 17110.96875 137.519318 5292.367676 138.017502 8362.165039 138.033539 1428.509399 139.044464 1393.682251 139.058044 1500.984497 139.086639 2923.996826 140.052643 13651.057617 141.065582 4432.059082 141.102325 5103.980469 142.034805 7066.285645 142.086288 52055.511719 142.122299 18200.570312 143.018997 18709.001953 143.080734 1812.487671 143.090027 2244.505127 143.117905 15590.874023 144.013992 45543.949219 144.033829 1446.591675 144.076843 1600.687134 144.101486 1572.891235 144.137726 2897.168213 145.015182 5889.99707 145.034912 7499.95752 147.013474 16940.859375 147.023361 1405.108521 147.076355 7396.649902 147.112762 18867.582031 148.003433 7031.411621 148.060593 1251.398804 151.086945 9815.21582 151.09758 2078.93335 152.040207 5391.881836 152.052948 5006.652344 152.070511 2639.09082 152.106476 1629.162964 153.023605 1253.040771 153.102203 8692.917969 154.086166 5836.643066 155.018784 7211.183105 155.081009 1818.895874 155.117538 1856.807373 155.997345 2222.089844 157.047607 2672.538818 158.029816 2425.044678 158.092133 1795.207031 158.972427 2964.867676 160.045624 1865.818481 161.029541 11973.135742 162.024719 42906.820312 163.026169 9166.383789 164.023315 1667.096924 166.001694 56983.703125 166.545456 1526.97876 168.044739 6426.46582 169.096329 15911.033203 169.10881 4133.23584 169.134125 1687.850708 170.031906 2315.196533 170.063416 120618.367188 170.079987 9696.079102 170.09227 9885.459961 170.117401 41682.082031 170.16478 8996.099609 171.065506 11054.493164 171.111938 5953.782715 171.149094 332485.15625 172.071991 4144.049805 172.096146 14714.214844 172.109009 1871.009155 172.132675 2337.510742 172.152863 33124.195312 173.029175 8067.575684 174.02977 1484.779785 175.118683 5523.419922 176.982254 1952.546509 177.051178 1640.046509 181.996979 5812.429688 184.01236 189587.09375 185.029221 1788.51001 186.967041 2451.280518 187.041336 2239.137207 187.05751 65836.984375 187.076706 17826.216797 187.107391 60794.582031 187.143936 76971.164062 187.180389 1984.529541 188.03537 14357.623047 188.058929 4142.119629 188.073883 11184.99707 188.091156 47565.253906 188.103668 7509.986328 188.128052 13437.976562 188.146942 10897.551758 188.175568 296669.0625 189.016525 18352.525391 189.073074 23071.248047 189.085312 2312.862305 189.100494 10570.253906 189.122589 59534.296875 189.159515 153012.125 189.178375 34572.660156 191.040863 1473.340088 203.039551 2847.485107 204.978149 2204.756836 207.028625 16225.99707 END IONS BEGIN IONS TITLE=CCMSLIB00016339002 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339002 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339002 SCANS=597 54.089058 737.131958 58.065582 14178.295898 58.224945 783.526978 60.081207 6182.18457 66.671722 840.953552 66.675301 873.320129 68.663727 827.49176 70.065331 5369.892578 72.04464 5552.993652 72.048439 925.852722 72.081055 177966.28125 73.084297 4724.717773 74.071404 1172.828857 82.065544 1389.864502 84.080872 42987.4375 86.060196 4006.271484 100.075668 155366.578125 101.008247 1368.743042 101.078972 2188.111328 103.671814 958.736023 112.075523 1662.510376 112.112068 11739.696289 114.066139 10296.540039 114.091339 35190.253906 116.070351 2333.03125 117.102219 18937.712891 119.019012 5873.67041 120.002983 1381.9198 124.075691 1874.445435 126.091438 10005.019531 128.070618 15818.924805 129.003113 8496.911133 129.102234 15620.894531 130.086288 24253.089844 131.118011 7229.009277 142.035187 1239.549194 142.049515 1766.915039 142.085709 7776.219727 143.018967 4462.382324 143.11792 1900.238525 147.013855 16167.384766 147.112808 4725.023926 157.410782 915.38623 159.01413 1582.038086 160.045151 1099.663086 161.029785 1971.921143 164.038528 972.377441 166.001846 14326.481445 170.080841 1912.618042 170.117203 4442.890625 170.16539 3607.755371 171.14917 105562.976562 172.152985 5218.608398 184.012436 38313.789062 187.107529 4051.053955 187.143387 1955.575439 188.039825 1385.647949 188.090622 10438.52832 188.128052 6915.095703 188.175735 108598.929688 189.123062 6501.642578 189.137039 1943.329346 189.15976 6430.218262 189.178513 5021.353516 207.028412 2157.162842 END IONS BEGIN IONS TITLE=CCMSLIB00016339003 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339003 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339003 SCANS=598 50.377445 814.618225 55.027435 708.068237 56.050098 738.031555 58.065643 3848.664795 61.33849 843.384216 66.654045 852.619751 68.269142 777.925171 70.050163 987.457336 70.06546 2081.115967 72.081009 76371.5625 73.084549 1523.856567 73.370682 835.165588 81.073135 883.358826 82.065178 915.492432 84.037437 815.768372 84.044121 1501.72583 84.080811 10327.695312 84.172691 840.791443 86.060173 1603.370239 86.096306 7897.891113 88.021767 1353.585449 100.075684 61211.679688 101.079262 1418.465942 112.11174 2012.368652 114.091156 8037.208008 116.070412 1475.695068 117.102287 8758.888672 126.09156 1955.484985 128.070587 6960.230957 129.102219 2087.325195 130.085953 2282.833008 131.118103 1264.112427 142.031921 1169.498047 142.086411 2277.542969 142.122589 16155.40625 146.060211 4429.291992 170.081909 1476.17749 170.11734 4153.186523 171.134491 1551.560913 171.149109 37272.898438 188.074173 1261.538208 188.091995 3716.060303 188.128204 9513.746094 188.175629 33706.148438 189.178802 1545.555176 END IONS BEGIN IONS TITLE=CCMSLIB00016339004 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339004 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339004 SCANS=599 55.054821 2043.468994 56.003613 1012.276123 56.05006 853.485107 58.065582 16502.058594 60.0448 1550.387573 60.081203 23572.234375 70.065384 27087.425781 71.068573 1204.748657 72.04451 13167.161133 72.055901 1379.28418 72.081047 457581.09375 73.084305 6925.986816 73.13662 987.764099 74.071655 1208.427368 75.092087 1505.220215 76.503914 1133.762817 78.317825 988.90802 84.044395 7264.233398 84.080872 106016.25 85.064667 1498.680542 85.084259 1243.411133 86.060081 4903.418457 86.096634 9550.442383 86.485825 1007.210632 88.075607 4657.432129 95.060265 2047.149536 97.063835 1112.074585 98.060036 6343.677734 99.091515 2775.365234 100.075645 406329.125 101.059753 7462.259766 101.073135 1466.606812 101.079018 12002.724609 105.613243 986.009521 107.06057 1598.293823 109.076225 1963.418457 110.060097 2002.866577 112.075615 20203.080078 112.111961 24050.332031 112.89566 73046.6875 113.059204 1154.897583 113.363037 1094.082031 114.054832 1381.438599 114.091354 57753.9375 114.893059 74525.78125 115.086975 1770.17688 115.094925 1571.778076 115.431908 1052.335205 116.070618 15310.130859 117.07402 1593.17334 117.102226 57419.507812 124.075729 1157.046631 126.091286 32717.896484 128.07045 7780.355957 129.102249 20250.445312 129.138428 5537.293457 130.050064 19316.34375 130.086258 91390.695312 130.12294 1497.668335 131.089127 1485.820312 131.117645 10253.226562 139.08638 2283.690186 142.085754 1860.792725 143.117554 2216.75293 144.113068 1886.377319 147.014114 2047.433228 147.112701 1656.2854 152.106598 1961.7052 153.101761 1908.275391 154.086365 5928.913574 154.12236 2045.195801 161.029617 4508.609375 169.096466 2819.691406 170.081375 1773.897217 170.116745 9779.517578 170.129852 1508.179565 170.165375 4643.006348 171.11293 6748.924316 171.14917 225326.265625 172.096893 9392.956055 172.109436 1250.226318 172.153 9366.59082 187.108093 7246.38623 187.143799 5128.652344 188.059494 1441.358398 188.091293 5192.256836 188.113297 3190.068604 188.128387 19087.367188 188.17572 201400.609375 189.038101 2029.367676 189.073425 72687.507812 189.101456 2246.973145 189.122055 24398.373047 189.159637 29812.185547 189.178436 10286.413086 END IONS BEGIN IONS TITLE=CCMSLIB00016339005 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339005 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339005 SCANS=600 56.965172 1347.835815 58.065586 8064.22998 60.044811 1371.494629 60.081116 3703.162354 69.938019 806.830444 70.065392 6635.836426 72.044617 1864.36145 72.081032 87866.03125 74.071434 1008.497925 81.193092 914.88031 83.479668 907.618835 84.04438 1512.416626 84.080902 30048.75 84.086052 1019.262451 84.959808 1217.814453 85.259125 940.633728 88.021561 982.019287 98.060028 1100.207764 98.975197 1399.796753 100.075615 75673.171875 101.007942 1437.062134 101.078575 1250.448608 112.075493 974.477234 112.112244 8714.365234 114.091316 27125.423828 116.070221 2388.930176 117.102074 8423.973633 119.0187 1997.927856 124.076241 1071.126465 126.090988 10578.192383 128.070541 11604.228516 129.003082 3676.810303 129.102173 9169.976562 130.04921 1342.661133 130.086121 11605.926758 131.117722 5591.787109 142.034515 3948.597168 142.049637 2201.552734 142.086288 5555.554199 142.122498 1697.327271 143.018494 2269.85498 143.117554 1292.304565 144.113144 1113.30481 147.013657 13882.164062 147.112579 3730.736572 161.029907 1759.613647 166.001678 9677.567383 170.11705 1258.465942 171.025284 1542.563843 171.149078 67456.898438 172.151947 2014.602051 184.012314 33739.394531 187.143906 1357.157349 188.054977 3743.62793 188.090927 7869.571289 188.128204 5207.0 188.175613 66026.976562 188.664841 957.171997 189.018845 1921.55127 189.035446 4476.216309 189.122452 4089.661377 189.136444 1860.285645 189.159332 5114.86084 189.178452 2183.263184 193.523285 990.93811 200.894989 1108.959717 207.028122 4103.829102 END IONS BEGIN IONS TITLE=CCMSLIB00016339006 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339006 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339006 SCANS=601 54.364643 1989.232056 55.054802 23116.482422 56.050018 8880.749023 56.965221 17765.046875 58.06559 62955.789062 59.049591 2575.745605 60.0448 16865.419922 60.056217 1845.852661 60.081245 22075.597656 60.292816 1325.55127 67.054459 3327.38501 68.049805 3019.838623 69.03373 2581.665283 69.070076 2146.717041 70.065414 92999.890625 70.495407 1410.222656 71.049202 2008.247192 71.068794 3997.500977 72.044571 27152.472656 72.081055 1320712.0 73.084503 24511.347656 74.060226 3777.781006 75.091476 1413.946289 75.480286 1914.10022 80.049416 2173.173584 81.033394 2652.258545 82.065308 24349.578125 83.049423 11936.776367 83.060333 2437.510986 84.04435 20049.304688 84.080902 427319.75 84.959824 45746.398438 85.028511 2135.663574 85.064888 10254.341797 85.084389 3571.052002 86.060036 8858.515625 86.09655 9839.709961 88.075729 36140.179688 96.080841 3874.233154 97.028503 2847.456055 97.991158 2330.693604 98.059822 6772.212402 98.975334 7817.387207 99.091682 6169.083496 100.024117 3185.333008 100.075691 1145747.25 101.008347 7459.70752 101.059723 42963.253906 101.072243 2812.735596 101.078751 26470.052734 101.107285 9017.188477 102.055244 2689.431396 102.091454 3706.373535 102.970146 7706.766113 106.034927 1951.638794 107.00071 7537.087891 110.060005 3319.521729 110.096275 2334.808105 111.044136 2404.03418 112.075729 34743.667969 112.104836 1900.802856 112.112091 46380.355469 114.09137 140406.578125 115.08667 2518.550537 116.018974 2672.812256 116.070633 17273.802734 116.98616 2172.504883 117.102173 160218.171875 118.03511 2734.287842 118.086189 6781.78418 118.105904 2540.436768 119.019119 15392.703125 120.032188 1813.806641 123.078827 16479.748047 124.075676 20297.224609 124.111702 3676.44458 126.054825 3521.296875 126.091293 167380.453125 127.12291 7392.81543 128.070557 175333.46875 128.106888 7771.356934 128.986038 2667.536621 129.003189 17747.517578 129.066101 14154.787109 129.074463 6959.620117 129.102173 277515.40625 129.138062 3087.335693 130.049698 17445.253906 130.086227 178457.3125 130.122711 2672.049805 131.01857 3175.509766 131.117981 23729.972656 140.052368 2956.985596 141.989761 1909.476685 142.034698 16005.375977 142.086304 93403.15625 142.12262 22066.798828 143.018661 9123.456055 143.090271 2278.777832 143.118179 16335.902344 144.01413 3539.729004 144.101959 14224.229492 146.012024 3655.788086 147.013977 26528.654297 147.112778 48120.527344 147.973679 3312.435791 147.991196 7986.277344 152.070007 3529.080078 152.106918 8075.983887 153.102219 17526.644531 153.494141 2900.197998 154.086227 3627.493164 158.092651 2042.706543 159.013382 3680.600586 159.111938 1809.287964 160.044907 10436.19043 160.063538 2427.885498 160.960785 2015.480469 161.029144 6988.035645 162.024536 6885.356934 163.986053 10046.748047 164.021774 6378.955078 164.992279 1944.892334 165.984589 24168.958984 166.001846 197720.4375 170.029236 7292.950684 170.062866 26926.042969 170.08049 19440.53125 170.117493 70456.210938 170.165359 12206.318359 171.062698 2579.588867 171.111588 22792.996094 171.149185 546106.1875 172.096466 21228.390625 172.152725 21840.453125 181.50827 1959.489746 181.996414 26231.033203 184.012436 635185.0625 187.107239 16515.673828 187.143906 22504.046875 187.180191 3502.456787 188.022385 11015.550781 188.038574 5788.999512 188.091644 103742.390625 188.128113 285163.1875 188.175644 460115.375 188.497498 3226.382324 188.955719 3394.810791 189.017853 32433.496094 189.036301 2578.716064 189.071564 2774.914307 189.086441 2703.883789 189.122192 101972.453125 189.159149 42987.578125 189.178146 22009.320312 196.045792 2003.75 197.502045 7166.213379 202.023148 2569.016846 206.033646 2250.045166 206.069107 2617.955811 206.966461 2768.365723 207.010681 2722.243164 207.028458 58030.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016339007 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339007 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339007 SCANS=602 51.008087 955.322388 53.553349 1112.671875 55.054794 31534.347656 55.371155 1104.228027 55.935001 1312.205444 56.049919 25991.988281 56.965271 1636.672241 57.033974 3407.734863 57.057835 2165.929199 58.065601 66825.96875 59.06908 1527.209473 59.073944 1506.587891 60.04488 21691.013672 60.056053 13752.177734 60.081245 281296.03125 61.011066 1727.821045 61.040112 1912.092041 63.767834 1331.987549 67.05455 12738.646484 68.04985 5621.0625 69.033852 7868.131348 69.07016 23200.429688 70.029053 6824.73877 70.065453 124927.296875 71.049431 2131.326416 71.068909 6283.773926 72.044693 31985.183594 72.081085 1687174.75 73.028786 2854.331299 73.077995 7260.839844 73.084396 65904.976562 73.088272 2609.895996 74.023926 6392.222168 74.060303 24735.453125 75.092094 1973.354736 76.039368 2259.855469 80.049805 1716.800049 81.033653 3456.570068 81.044724 1252.917603 81.069977 2454.963379 82.065285 17892.53125 83.049355 3063.275879 83.060608 5590.714844 83.085495 2296.287842 84.044525 75434.578125 84.08091 963159.875 84.959999 5644.628418 85.028625 6212.949707 85.039726 1656.100342 85.047722 3035.210938 85.064865 14485.629883 85.084229 18350.552734 86.060181 18573.306641 86.096512 173191.125 87.044182 7416.429688 87.055191 2737.537842 87.099869 6311.45459 88.021523 1925.014648 88.03952 12604.263672 90.054901 3290.050781 92.05986 1543.755981 94.06514 2565.248535 95.049469 2293.090332 95.060379 6839.203125 96.005379 1462.989868 96.044746 2317.030273 96.080986 2014.222046 97.028435 5194.443848 97.039337 1500.744751 97.064949 1238.13269 98.008949 1414.821899 98.023491 5965.507324 98.060051 18091.277344 98.096397 3082.049316 98.975426 1781.876221 99.043724 1408.557495 99.055298 2719.964844 99.091888 5593.280762 100.075676 1205842.25 101.008255 2224.211182 101.071815 11739.081055 101.078888 71847.78125 101.107628 12021.741211 102.054871 15459.365234 102.091339 7766.081055 104.10685 14499.586914 106.064812 1837.624023 109.076141 5260.905762 110.023811 8534.613281 110.059937 6782.310059 110.071342 9003.670898 110.096863 1415.675781 110.594025 14217.978516 111.044502 1512.395874 111.055283 2219.25293 112.039162 10087.543945 112.075691 43015.378906 112.086929 5575.44043 112.111992 44652.898438 113.059608 2333.671631 113.07132 2771.619873 113.107414 3422.290771 113.11528 2049.425537 114.055161 6333.607422 114.09137 207481.625 115.086937 3656.903809 115.094536 9162.161133 116.019089 5990.334961 116.070763 26006.099609 116.951721 2875.07251 117.065956 2193.975098 117.102226 213153.828125 117.960152 1577.533691 118.026413 10839.708984 118.033897 1850.512817 118.086266 24842.949219 118.094292 1642.684082 118.098061 2136.851562 118.105461 11719.317383 118.967392 2565.625732 119.018875 7513.765625 120.003036 3469.75415 123.054581 1374.414307 123.565605 2632.095459 124.037872 7161.075195 124.075623 13178.620117 125.070946 2334.946777 126.05484 5614.875 126.091339 110638.21875 127.086594 3250.150146 127.122925 34957.6875 128.070587 139146.578125 128.080368 5463.178711 128.107101 6730.281738 128.126678 1640.349121 128.950897 1657.920532 129.003357 2080.78833 129.06575 58370.871094 129.074478 10469.25 129.102219 272237.1875 129.138474 6564.039551 130.050232 14474.238281 130.086273 743779.8125 130.122772 18814.794922 131.01886 2591.14502 131.089828 8174.961426 131.117935 27733.271484 132.589127 2208.863037 133.596741 1534.819214 134.030106 6904.473145 134.962616 1629.010742 136.075058 1879.327881 139.086746 2001.402222 140.052933 9919.138672 141.055313 1403.015381 141.065445 5126.124023 141.101929 17545.767578 142.035294 2630.606689 142.086334 96494.734375 142.122421 1676.053589 143.018906 4960.948242 143.080276 1991.33252 143.089752 8761.668945 143.117767 27482.589844 143.605026 6291.849609 144.014114 18923.789062 144.078125 5577.256836 144.101532 10756.823242 144.138107 19702.783203 145.015488 5287.400391 146.029953 1850.15332 147.014252 10372.06543 147.112778 94882.679688 148.004242 2088.383301 148.11615 2813.751221 151.097702 1755.900513 152.052353 2194.628906 152.070587 2917.028564 153.102158 14237.591797 154.086365 7996.076172 155.118149 7936.866699 156.076065 2068.581543 157.096985 2962.257812 158.095306 6630.963867 160.025711 1834.346069 161.029373 2352.95752 162.024841 19709.435547 163.026703 3230.984131 166.001816 33304.964844 166.08609 8137.141113 169.096664 7487.318359 169.108902 6139.345703 170.063553 104619.976562 170.080933 31026.722656 170.103882 2316.057373 170.117691 45715.878906 170.165436 14710.800781 171.040268 1853.701172 171.066223 7079.641113 171.112885 12818.581055 171.149231 624396.0 172.096588 40953.9375 172.109711 2471.585693 172.132721 2989.982178 172.153 74179.617188 173.129684 1716.489868 175.118744 16205.140625 181.951736 1760.29248 181.997467 3386.211426 183.112854 11595.661133 184.012573 108157.375 186.9673 2913.235107 187.057755 57326.734375 187.072372 4035.408447 187.107742 35700.53125 187.125748 2586.951904 187.143906 84357.039062 187.180313 2324.622803 188.036636 8050.884277 188.073807 17297.238281 188.091156 91283.835938 188.109192 5716.850586 188.127686 23699.050781 188.175705 547770.0625 189.017685 9555.160156 189.073471 186087.34375 189.100418 8023.88916 189.122742 99707.375 189.159821 429219.4375 189.178467 64638.140625 207.028763 8566.125 209.090683 3093.875732 END IONS BEGIN IONS TITLE=CCMSLIB00016339008 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339008 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339008 SCANS=603 58.065674 14039.482422 60.044964 977.141235 60.081276 9192.12793 63.510025 975.926086 70.065369 5011.618652 71.294022 973.485168 72.044586 5819.243652 72.081062 176504.09375 73.084404 4736.412109 73.125427 863.871277 74.071648 1778.192139 76.37635 902.609192 84.044052 914.465332 84.080887 44614.1875 86.060272 2427.936035 98.060127 1227.97522 99.594933 961.308472 100.075653 166561.421875 101.078941 4509.938477 112.076019 1266.542358 112.111977 16002.859375 114.066383 2420.216553 114.091324 41340.785156 115.094833 1302.891479 116.070641 4397.127441 117.102173 23213.0 119.018944 4031.834717 120.003334 1784.577637 126.055244 1084.472534 126.091942 3555.630859 128.070328 1899.865967 129.003021 6339.191406 129.10199 14648.00293 130.086212 28125.808594 131.117966 9301.085938 142.049423 1144.466309 142.08696 1886.998535 143.01889 2138.829346 143.117706 2129.812988 147.013947 11672.085938 147.112381 1362.321045 160.04541 1378.998047 161.029999 1805.627808 166.001862 16584.783203 170.117752 2254.845703 170.16481 2242.929443 171.14917 113630.59375 172.152786 7559.372559 184.012405 53330.980469 187.143448 1174.87793 188.0914 4809.98291 188.175659 119136.375 189.122116 1479.136597 189.136902 1524.759644 189.159576 10020.306641 189.178391 6722.343262 207.028366 1868.961304 END IONS BEGIN IONS TITLE=CCMSLIB00016339009 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339009 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339009 SCANS=604 50.034454 998.415955 53.08667 1048.999634 54.379063 1198.919312 55.054749 5209.48291 56.050018 5160.218262 58.06559 23367.455078 60.044964 2090.589844 60.056072 2619.613037 60.081226 33382.355469 68.049911 1545.579224 69.070007 1081.224976 70.065445 29730.060547 70.628944 1123.23938 71.068954 1179.63916 72.044609 19242.148438 72.081062 719874.125 73.08448 14478.030273 74.060219 6178.027344 74.071442 2469.805664 76.07608 1508.224243 80.947998 1191.860718 82.065132 2896.930176 83.060417 1697.946777 84.044518 14455.370117 84.080887 108609.765625 85.084175 2345.864746 85.169655 1317.79187 86.060226 9451.057617 86.096588 11836.081055 88.039474 1627.185669 91.312843 1215.664917 95.060188 5694.059082 96.081047 1387.546875 98.059929 2402.084473 99.09166 1476.284302 100.075684 635449.5625 101.073357 1811.082153 101.078865 13439.489258 102.091499 1844.083374 104.106941 22084.375 105.110321 2645.585938 109.076401 2325.213867 111.044113 2031.43042 112.039314 4776.419434 112.075806 12469.208984 112.0868 4594.150391 112.112137 20045.041016 113.070953 2674.918701 114.054619 1930.265381 114.066376 40720.429688 114.091377 115031.890625 115.08654 1856.20874 115.094666 1345.296509 116.019325 1513.410645 116.070732 1831.248291 117.065521 1410.98877 117.102234 94170.921875 124.075264 2151.238281 126.091393 32265.244141 127.123436 10400.8125 127.131676 1283.676636 128.070709 44126.925781 128.081299 5082.614746 128.106812 6355.084473 129.06575 43758.898438 129.073776 2842.455811 129.102249 29015.525391 129.13855 2751.509033 130.04985 2489.404785 130.086319 78884.429688 130.122665 9033.330078 131.090652 1360.319092 131.117828 7154.97168 140.052795 7731.999512 142.076233 1893.72876 142.086487 33871.164062 142.096939 1998.50708 143.117767 11172.649414 144.013916 2235.623047 144.065506 8219.699219 147.11293 8270.827148 147.992523 2252.914795 148.003845 19436.082031 151.085663 1976.46814 152.089951 1656.252319 155.081192 2400.248535 156.076874 1743.69873 158.040405 1898.826416 162.024582 5983.964844 163.985611 1894.646362 166.001923 50674.019531 169.096634 2609.834961 169.109512 2142.655762 169.134033 1221.553589 169.985855 2307.979004 170.06366 47613.472656 170.079193 1985.474121 170.092117 10291.098633 170.117554 11627.447266 170.164978 4814.22998 171.065628 4255.489746 171.124176 11775.384766 171.149246 293391.71875 172.096771 5041.914551 172.133392 4539.91748 172.152863 13039.30957 175.119141 5409.20752 181.996948 7836.227539 184.012512 225616.671875 187.10759 17460.568359 187.143951 35627.558594 187.180176 2412.286621 187.957748 2151.506104 188.035812 2407.338623 188.051453 4654.430664 188.073685 5735.101562 188.091019 19870.962891 188.104935 15126.097656 188.127884 14495.167969 188.140198 8121.067383 188.146194 7511.683105 188.175735 236682.96875 189.017578 10549.485352 189.072586 5305.65918 189.100906 2874.648193 189.123199 16890.626953 189.136963 4758.385742 189.15979 126755.109375 189.178024 9162.916016 207.028442 22714.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016339010 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339010 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339010 SCANS=605 55.055176 4760.520508 55.511799 1686.361328 56.050259 4187.191895 56.965603 11984.879883 57.034176 1917.763184 57.297562 1683.019531 58.065979 27557.113281 59.275387 1652.161499 60.045219 6752.875488 60.056461 7458.42627 60.081669 7980.368652 67.055046 2934.601074 68.050209 1974.052856 69.034172 3253.178711 69.070526 2172.461914 70.065842 30495.007812 71.04985 1899.199707 71.069366 2584.233887 72.04509 19977.496094 72.081512 738730.3125 73.084793 16550.466797 74.024124 2158.75293 74.060814 5861.896484 82.065918 5224.815918 83.049744 4972.543945 84.044907 12960.731445 84.081406 240420.71875 84.960304 75520.320312 85.065186 8654.043945 85.084618 2252.777832 86.060623 5103.729492 86.097191 2771.718262 88.039268 1727.413818 88.076286 6099.157715 89.388931 1608.625488 94.065849 2797.771973 96.081314 4795.498047 97.028999 2134.637939 98.060837 4392.049805 98.096741 2375.393799 98.976059 9710.921875 99.092117 4746.658691 99.801498 1692.851685 100.07618 658739.6875 101.008926 8312.429688 101.060127 9959.962891 101.079361 14800.90332 101.107475 6082.446289 102.055305 4257.442871 102.091621 5058.275879 102.970589 17559.484375 104.107635 2041.807129 110.060463 4073.966797 110.096809 3086.766357 110.97583 2405.593018 111.044373 3321.190674 111.091827 2026.102173 112.075996 13536.954102 112.112526 30220.488281 113.060272 1883.077148 114.055412 5540.892578 114.066719 3391.079102 114.091698 79677.882812 114.103104 3813.433594 115.087006 2543.111572 115.094765 3181.636963 116.070847 29795.015625 116.986229 10398.716797 117.074539 9518.431641 117.102562 90672.632812 118.086342 3685.334961 118.105728 2786.491943 119.01915 25004.578125 120.980995 9472.064453 124.075691 4515.599609 126.05484 2407.732666 126.091553 76289.945312 127.123016 5415.890625 128.070923 34161.46875 128.080566 3741.634033 128.107086 10192.896484 128.986771 4154.53125 129.003448 23420.599609 129.102463 166288.6875 129.138931 4325.425781 130.049728 6292.893555 130.086472 121462.773438 130.12262 4075.434082 131.001114 1953.299194 131.019211 4010.470947 131.118179 14761.543945 132.928726 2027.862915 133.035339 2346.466064 134.996613 6828.478516 137.029907 3350.562744 139.871567 1643.178467 142.035065 5043.119629 142.086426 22294.726562 142.122528 6316.460938 143.019318 10033.760742 143.117645 8923.642578 144.014282 2152.971924 144.11293 3739.719971 146.996063 5567.182617 147.013916 59471.984375 147.112869 33459.605469 150.938858 3995.56665 152.070374 3400.196777 152.107407 2226.818115 152.118805 3565.768555 153.102432 11245.862305 154.086731 4561.241699 158.996323 2438.301025 159.014084 2468.307373 160.045532 6290.840332 161.029205 10317.398438 162.025177 3244.232422 162.993591 2309.049316 164.022644 3230.749023 166.002319 2132.51123 170.030365 5843.458984 170.063309 7707.657715 170.080994 7925.875 170.117401 17752.767578 170.1651 5830.773438 171.111908 8777.523438 171.149261 324446.25 172.096466 16585.087891 172.108719 2317.979736 172.152878 14221.084961 177.024399 3356.939453 178.039169 3158.674561 178.934341 4899.950195 179.49057 1916.868164 184.012604 8205.299805 187.107529 3532.090332 187.144058 6792.151855 187.180984 5560.930664 188.039581 4749.617676 188.075424 4060.047363 188.090668 28385.240234 188.10611 4319.741211 188.128983 26139.25 188.175812 266367.25 189.021774 4016.618652 189.03688 3826.408447 189.087036 6899.304688 189.123306 60033.679688 189.159866 15952.545898 189.178894 12319.234375 206.050446 3597.179199 206.966904 4035.552979 207.00061 2754.05957 207.017532 2436.443604 END IONS BEGIN IONS TITLE=CCMSLIB00016339011 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339011 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339011 SCANS=606 51.058826 676.319641 56.049847 1037.290405 58.065594 11631.541016 60.081188 9130.035156 70.065376 7893.844727 72.044678 1806.000244 72.081039 97251.0 74.070961 1103.492188 84.044441 1459.11438 84.080833 42425.976562 86.060066 1788.496826 98.059792 1229.50769 100.075653 85240.59375 101.078819 1744.044312 109.076302 1182.938477 112.112206 12115.479492 114.066116 6269.958984 114.091423 27804.113281 115.095116 1713.952515 116.070427 4860.091797 117.102356 12198.391602 119.019234 1803.365234 120.002785 3990.344238 124.036285 1606.20874 126.054443 1213.157837 126.091064 4857.04834 127.12294 1490.661621 128.070496 9782.384766 129.003174 5590.588379 129.065292 1102.549194 129.102234 12501.010742 129.615524 1230.322388 130.050491 1200.154053 130.086182 23914.677734 131.117798 4928.710449 142.085999 5174.872559 144.113068 2174.661621 147.013718 5434.297363 160.045609 1141.199951 161.028412 1339.457153 166.001724 8280.47168 170.064117 1118.978882 170.117111 3484.919434 170.165222 1685.550659 171.149155 76311.570312 172.152344 2395.878906 184.012482 34806.980469 187.107498 4694.460938 187.144058 6072.88623 188.091125 10956.918945 188.104919 1346.932373 188.127991 4341.149414 188.175568 69255.25 189.016861 1085.118896 189.122803 5842.813965 189.135086 5143.958496 189.159332 9806.720703 189.178543 4903.661133 END IONS BEGIN IONS TITLE=CCMSLIB00016339012 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339012 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339012 SCANS=607 55.055004 5706.250977 56.050381 4489.46582 56.965649 3665.080811 57.034199 3001.544922 58.065899 74422.359375 60.045151 15188.598633 60.056446 10306.919922 60.081482 26433.902344 62.995167 2272.122803 65.619263 2477.696777 67.055046 4620.743652 69.034081 12006.503906 70.065796 49902.902344 71.069504 2299.408936 72.045036 30386.150391 72.081451 1222402.25 73.029236 3016.81665 73.084724 31627.375 73.088135 3264.532959 74.060516 3763.303711 74.07193 7945.121582 75.092354 5045.908691 81.034035 5363.447266 82.065689 7020.519043 83.049568 6595.896973 84.044945 10289.977539 84.081322 445665.78125 84.960434 11418.610352 85.028839 4613.638184 85.04818 2262.769043 85.065437 8227.280273 86.06057 6034.403809 86.097008 4807.701172 88.07634 6946.983398 97.028763 5075.54541 99.044395 4280.64502 99.09211 6015.341309 100.076088 1058730.5 101.00869 5165.149902 101.060066 12076.946289 101.079422 25557.597656 101.107964 8542.59082 102.055214 2756.810303 102.091942 5487.23291 103.023537 2906.958008 107.000954 3823.451904 110.060249 4555.257324 111.092575 2942.363525 112.040146 3435.35498 112.076012 25562.625 112.112389 60248.125 113.059898 2957.321045 114.054192 2326.411865 114.066612 3965.817871 114.091591 197565.953125 114.944855 2971.624268 115.086914 16015.90918 115.094673 4414.195801 116.070824 20772.427734 117.102432 147702.4375 118.035606 3781.95459 118.105537 4868.159668 119.019089 21404.779297 126.054764 3288.53125 126.091454 154731.8125 128.070786 21635.755859 128.079498 4159.283691 128.107269 5292.917969 129.003662 16008.601562 129.020782 2950.325195 129.054993 4522.89502 129.065796 7211.02832 129.102341 285841.375 129.138657 8569.666992 130.049698 6563.802246 130.086334 195705.5625 130.122818 4443.813477 131.018661 4407.083496 131.117966 36171.25 133.097214 2794.329346 137.029404 3627.217285 138.026062 2702.707764 139.761261 2645.232666 142.034439 5810.362305 142.086273 16348.080078 142.123016 2606.796631 143.018784 6609.304688 143.117813 19240.246094 144.065308 2892.647949 144.102371 4537.990234 144.112991 14132.529297 146.013077 2376.596924 147.013885 33841.066406 147.030853 7987.708496 147.112808 52176.503906 147.990891 6532.91748 152.106354 3431.66748 152.117569 2576.706299 153.102158 15127.451172 154.085983 8456.02832 156.035995 44501.339844 156.53775 3676.693604 159.014313 3310.356689 159.264816 2371.09668 160.045776 4058.751465 161.029373 4489.782715 162.023758 3009.069336 163.985809 9414.304688 165.04129 14988.626953 166.001801 160439.359375 170.063156 16143.988281 170.080963 6855.426758 170.116776 14011.433594 170.165237 14202.482422 171.114059 16106.139648 171.149124 598442.6875 172.096191 30207.310547 172.108063 3229.934814 172.152954 27114.044922 176.02623 3716.95874 177.042252 5108.24707 181.996597 32914.125 182.033432 2851.649658 184.012451 797080.875 185.031113 7561.202637 185.532379 3928.388916 187.143341 7065.695801 187.180634 6092.373047 188.061035 6834.702148 188.089737 15600.616211 188.128555 27104.576172 188.175659 542215.5625 189.018112 42768.703125 189.122147 88644.476562 189.159409 55156.675781 189.178146 23452.306641 202.022812 14314.083984 207.028412 89837.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016339013 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339013 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339013 SCANS=608 56.899799 879.950989 58.065563 10297.90332 60.044861 1286.755005 60.081242 11945.069336 70.065475 4477.126465 72.044563 1890.914795 72.081024 101315.046875 73.084343 1222.535889 73.750351 833.199463 73.930817 800.919373 80.629929 861.179749 84.044792 1070.381836 84.080856 65457.101562 86.059845 2242.979492 97.192108 1084.134399 100.075653 82643.09375 101.078941 1928.167603 112.075783 1564.653564 112.111954 7468.270508 114.066162 7542.525391 114.091347 22110.054688 116.070427 1955.880981 117.102196 11015.97168 119.018761 2006.488647 120.003227 1301.734497 126.091293 8799.088867 127.123169 1984.30957 128.070587 9931.098633 129.003021 1954.495728 129.102158 23281.207031 130.086151 39528.519531 130.298615 934.113037 131.117752 4806.04248 132.831024 929.941528 140.895386 924.799988 142.03537 2142.970947 142.086517 9167.033203 143.01918 1496.188354 143.117691 2210.836182 147.013992 8198.736328 147.11261 3868.229004 153.102356 1429.490967 157.624908 954.073364 160.046082 1618.235718 166.001694 17312.496094 170.030655 1247.806885 170.06221 1206.432373 170.117538 2145.672119 170.165543 1316.145386 171.149155 62412.828125 172.096329 1253.704712 172.152206 1331.880005 181.997116 1622.873779 184.012405 60403.476562 187.108307 2258.365967 187.143631 6157.101074 187.180496 1361.931641 188.091873 9491.580078 188.130112 6986.204102 188.148712 1701.578125 188.175522 59161.492188 189.019211 1673.828857 189.121964 7982.425781 189.159241 10456.162109 189.175537 1753.691772 195.844925 1089.482788 207.029236 8166.76416 END IONS BEGIN IONS TITLE=CCMSLIB00016339014 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339014 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339014 SCANS=609 51.127762 823.585449 56.049969 848.925537 58.06559 20377.316406 60.044884 1041.986328 60.081181 11644.96582 65.662918 812.985413 70.065224 2257.561523 72.044647 7218.04834 72.081024 229052.3125 73.084419 4382.90332 84.075966 2192.815186 84.080872 48881.382812 84.959915 1551.707642 85.990143 840.111328 86.060234 1435.437988 88.080681 1135.051636 100.075638 185275.859375 101.00843 1404.080566 101.078888 5142.618164 111.53093 1062.192871 112.112076 17008.548828 114.066055 6561.629395 114.091232 45666.058594 117.102196 28335.359375 119.018913 8144.630371 124.037086 1228.244629 127.12326 2048.187744 128.070496 1319.091797 129.003433 9109.791016 129.102112 12397.664062 130.086243 28680.894531 131.11795 11917.582031 142.033722 1231.174805 142.086197 1778.479248 142.441452 1071.778564 143.018936 3788.275391 143.118317 1269.282104 147.013504 15239.017578 147.112381 4247.367188 155.369873 993.230774 161.029404 2491.605713 166.001846 11354.027344 170.063141 2406.298584 170.117493 2026.965576 170.164841 2299.902588 171.149124 147890.53125 172.152008 6288.416504 184.012451 32619.603516 187.107574 1731.962158 187.143921 5048.399902 188.091324 4032.475098 188.128082 3677.305176 188.175583 140532.859375 189.122665 4481.625488 189.159271 15617.985352 189.178513 8250.321289 202.608841 1171.166748 207.027924 1326.465942 END IONS BEGIN IONS TITLE=CCMSLIB00016339015 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339015 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339015 SCANS=610 52.870121 815.951965 55.054684 9838.945312 56.049965 1489.611328 56.71508 940.860962 58.065617 17061.519531 60.044807 1753.887695 60.081165 6431.249512 70.065399 19624.513672 72.044579 6337.06543 72.08107 158409.59375 73.084312 2067.468994 74.060249 6862.881348 82.065094 2328.803711 83.049164 6402.148438 84.044739 10083.375 84.080894 66843.671875 85.064781 1296.639893 86.060104 2461.392334 86.096535 2159.621826 87.091843 13244.783203 88.075737 19927.3125 89.107315 4098.058594 92.739426 958.064941 97.075882 1462.145996 98.059776 2281.23999 98.096497 4506.132812 100.075699 88622.84375 101.059723 21566.070312 101.070869 13479.995117 101.077637 1702.078125 101.107231 3870.703369 102.055222 989.059937 102.063515 1198.386719 106.841805 946.887451 109.076195 1019.46521 110.096306 2384.528564 111.080566 994.612854 112.075638 16565.767578 112.112053 10216.355469 112.895729 20599.714844 114.091408 39601.09375 114.893013 20269.177734 115.086975 1091.197754 116.070686 4334.404297 117.102211 10754.993164 123.091156 1093.229614 124.075775 1561.962891 124.111732 1403.725098 125.566353 1041.750366 126.09137 29981.962891 127.086296 2031.168457 127.122879 2100.289062 128.070572 5311.480469 129.102264 18329.330078 129.138504 1430.866211 130.049973 17405.441406 130.086304 40654.980469 131.118332 9350.439453 139.08638 1731.458008 142.086182 4624.311035 142.122421 2487.328369 143.117722 2126.946045 144.101852 8836.333984 144.112488 2012.179688 146.164902 1415.495728 147.112549 3720.787842 151.086594 2075.19458 152.069717 1384.896851 152.090317 1382.927246 152.107742 9530.563477 153.065506 1954.396851 153.101395 1592.492188 154.04921 1074.52063 154.086548 2188.42627 154.122849 11391.667969 155.118408 1534.43103 159.112747 2010.546875 165.007889 1150.593628 169.096817 4062.591309 170.103058 2170.301025 170.117279 28123.707031 170.165665 1682.63501 171.112778 4465.105469 171.149185 97269.101562 172.096451 4916.921875 172.131821 1643.422607 172.144043 1910.983643 187.106918 11518.979492 187.143219 1136.239014 188.091232 5469.483887 188.109207 6623.820801 188.127762 59604.664062 188.17569 103034.289062 189.121078 8978.540039 189.1595 5982.428711 189.17804 4375.163574 END IONS BEGIN IONS TITLE=CCMSLIB00016339016 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339016 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339016 SCANS=611 54.380188 1281.516724 55.018314 3530.958008 55.054695 21140.173828 56.04987 20150.019531 56.965275 6347.186035 57.033978 6240.978027 58.065552 67738.210938 59.06884 1870.289429 60.044853 26608.677734 60.055939 11865.268555 60.081188 50723.375 61.028828 2271.318604 67.05455 6173.683105 68.049744 7224.184082 68.982658 1692.314941 69.033882 7917.571777 69.070137 9819.349609 70.029068 6588.1875 70.065376 104582.234375 71.049438 1805.812378 71.068642 2612.27002 72.044632 37935.664062 72.081024 2018815.625 73.028732 8309.439453 73.07798 9286.74707 73.084312 91050.867188 74.023872 6012.449707 74.060249 26029.548828 74.071655 2664.94458 75.091438 1897.638306 76.039635 1348.936523 76.075867 1534.07312 80.049461 1710.076294 81.033699 3556.76123 81.044907 1565.566528 82.065262 20652.910156 82.997765 1559.525391 83.049438 12249.612305 83.060539 8813.010742 84.044449 50924.359375 84.080841 543045.75 84.959831 9714.164062 85.028519 8407.993164 85.064957 9726.919922 85.08419 8329.875 86.06002 42626.011719 86.096428 54297.140625 86.992943 2073.571533 87.044136 2716.962158 87.055275 2401.400391 88.03936 6414.691895 88.075592 28399.267578 88.990799 1433.682007 89.107101 2658.523682 90.054855 2536.690674 94.065132 8064.729492 94.92984 1542.8125 95.060226 15497.087891 96.044647 2756.979004 96.080788 7792.458496 97.028313 6437.038574 97.076012 2443.581299 98.008942 2546.885254 98.023369 2677.063965 98.06012 7724.662598 98.096214 2318.023438 98.975296 2053.46167 99.026459 5252.299316 99.043991 1592.22998 99.055153 3102.495605 99.091591 9300.336914 100.024208 3460.368164 100.075592 1579033.375 101.008369 8959.96582 101.059677 19077.03125 101.072098 10814.836914 101.07888 95669.898438 101.107315 15313.68457 101.531746 1619.984253 102.054863 10957.144531 102.091187 7070.967285 103.023712 1951.635864 104.106819 18921.779297 105.003189 7973.318359 107.0009 6306.835449 109.075935 19420.0 109.188431 1321.032471 110.060173 12347.636719 110.071236 3135.755615 110.078743 1939.908691 110.096512 1539.23291 110.593842 5702.612305 111.044075 5166.25 111.055313 5265.499512 111.091499 2894.99707 112.039238 2589.174805 112.063889 1954.648193 112.075539 36399.757812 112.087105 5345.984863 112.112083 46311.828125 112.999542 8989.702148 113.00766 1664.350952 113.059708 8013.001465 113.070381 2167.151367 113.107407 2174.174561 113.115417 3131.776855 114.029701 1596.134644 114.054642 2558.699463 114.057358 2212.782959 114.066139 54250.667969 114.09127 215121.34375 115.069374 1600.342773 115.086548 11961.375 115.09462 8628.871094 116.019127 19875.490234 116.070541 37646.988281 117.102142 262638.90625 117.959541 1778.42981 118.034767 5829.377441 118.08609 9472.021484 118.105484 17463.572266 118.966942 2007.63147 119.018806 23788.753906 120.5392 2028.299194 121.521339 2110.163574 122.013535 10285.066406 122.021805 1835.174805 122.059471 2593.330566 122.536415 1903.280396 123.012123 2278.180908 123.055008 1893.650391 123.063393 2731.967773 123.091347 8538.192383 123.56559 1883.883789 124.024254 2992.937256 124.038177 1592.380737 124.075371 12457.455078 124.111717 2732.7771 125.071014 6505.509277 126.05468 12902.694336 126.091209 128279.914062 127.086571 5674.51123 127.122757 36818.957031 128.019089 9378.710938 128.070465 196306.328125 128.080017 6416.326172 128.106964 15811.763672 128.126755 2419.255859 129.003403 13053.202148 129.020584 2186.540283 129.065598 46262.328125 129.074295 11816.328125 129.102097 339691.53125 130.035126 2741.768311 130.049515 14047.555664 130.086136 261859.28125 130.122467 14948.697266 131.018646 19539.146484 131.089996 2290.04834 131.117798 22873.777344 131.519318 6054.294434 132.018356 5512.463867 132.06546 3311.830322 133.03479 3071.215576 134.029785 13826.40625 135.575821 2465.619141 136.534302 2092.569336 137.018784 9308.898438 138.017548 3003.339111 138.034561 2586.480957 138.055222 1751.567993 139.058823 1626.199951 139.086014 7717.505371 140.052582 14192.169922 140.070389 2448.717285 141.065186 3813.075928 141.101608 12177.521484 141.576309 1966.909058 142.034668 16160.333984 142.086166 113811.617188 142.12291 10408.239258 143.00914 1891.370361 143.018265 9857.782227 143.081055 6565.14502 143.090988 10533.973633 143.117767 29084.703125 144.014008 52308.75 144.050018 1670.377197 144.065628 2148.081543 144.10144 5450.543457 144.11261 2136.97998 144.137924 2917.407227 144.526962 1923.043457 145.015625 9939.322266 145.034271 1957.551025 146.02977 8188.729492 147.013382 23148.882812 147.031891 2526.50708 147.075516 1814.278442 147.112671 78042.226562 148.060226 2695.842285 149.996933 5415.312012 150.497009 1788.251953 151.086502 14006.44043 151.097626 4016.915527 152.040512 5870.556641 152.053055 5654.194824 152.070068 10244.983398 152.106674 11908.163086 153.101913 22178.494141 154.086182 16833.515625 154.122971 3353.822266 155.020172 2822.665039 155.117722 2676.641357 156.077774 1439.945068 157.00444 2364.198242 158.092087 3030.78418 158.972107 3297.795898 160.044922 6931.535645 161.029465 9602.130859 162.024689 53940.492188 162.993011 1639.071655 163.025955 8264.59375 166.001419 13324.166992 166.086502 2979.422607 166.511124 2327.169678 168.044632 1759.729858 169.032578 1607.802246 169.096832 18898.779297 169.108978 3993.03125 169.133698 2722.286133 170.063477 154498.65625 170.080627 20911.033203 170.092056 3399.028564 170.117233 66556.960938 170.13092 2920.47168 170.165405 16878.898438 171.064972 14327.729492 171.113113 20897.304688 171.149094 764805.125 172.072922 2792.761963 172.096634 58055.683594 172.135025 2399.234375 172.152817 79293.03125 173.127869 1744.454468 175.118988 14527.929688 176.479858 1716.270264 176.981781 2822.050049 178.074661 2218.868652 180.113052 1709.814697 184.012314 43715.410156 185.48468 2264.37085 186.96785 7372.054688 187.057602 6472.734863 187.092133 3538.73999 187.107452 100719.179688 187.125931 3335.433838 187.143616 105657.039062 187.179367 9742.998047 188.039291 7796.334473 188.058655 3904.550049 188.07431 14137.998047 188.090942 99206.46875 188.130219 43690.972656 188.175552 649607.8125 189.020859 3121.024658 189.040085 5364.620605 189.0728 3756.385498 189.086655 7540.349121 189.101074 9782.200195 189.122635 158040.09375 189.159668 181495.59375 189.178619 73873.890625 202.132767 1848.396362 204.977417 2415.858643 207.029221 3124.320068 END IONS BEGIN IONS TITLE=CCMSLIB00016339017 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339017 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339017 SCANS=612 55.054783 2018.256958 56.049805 1262.839111 58.065617 22055.988281 60.056137 1634.908691 60.081238 13320.849609 63.037983 878.532166 63.383186 866.723816 70.065506 15337.125 72.044807 10465.108398 72.081085 228101.0625 73.084518 4768.246582 74.060318 2156.720703 74.071533 8179.143555 75.092049 1125.170288 82.065331 1213.588013 83.049393 1196.521118 84.080894 46608.285156 86.096306 2147.886475 87.737465 1015.934998 88.07576 5873.841797 94.929771 1694.36731 95.060509 1883.112549 95.233551 1081.147949 96.044762 1019.092712 97.02829 8791.064453 98.059853 4954.797852 100.075691 197617.40625 101.008484 1420.148071 101.059616 6098.624512 101.079185 4579.239258 110.060455 1706.323975 110.079224 2220.17749 112.075874 3882.904053 112.112244 15922.251953 112.895721 18948.681641 114.05484 1302.49353 114.091415 59960.589844 114.893135 18562.373047 115.086731 1773.660645 115.094498 1433.608154 116.070969 8024.384277 117.102318 26168.744141 119.01902 4977.638672 125.107094 976.228333 126.054771 1257.562378 126.091454 8723.249023 128.070908 7379.462402 128.107056 2122.04541 129.003311 4120.906738 130.086334 40327.839844 131.11821 11042.552734 142.086014 6483.115234 143.018921 1398.980713 143.117538 4205.135254 144.113129 10695.902344 147.013733 5573.311035 148.801208 1096.912476 152.07106 1620.195435 152.107254 4725.38623 156.585022 981.322998 158.081543 2347.718994 161.029419 1377.510498 169.096359 1332.015869 170.080643 3843.324951 170.102768 2976.414062 170.117081 13860.922852 170.165085 1876.384399 171.1129 5736.759277 171.149216 172897.671875 172.108368 4635.322266 172.153061 10771.125977 174.984818 1038.047485 184.012741 7337.529297 188.035583 1678.50061 188.071518 1830.674438 188.092834 9862.941406 188.110977 14578.349609 188.128159 33636.902344 188.175781 156363.921875 189.041794 4764.672852 189.074066 4103.572754 189.101654 2095.429688 189.120621 2346.349365 189.136841 15839.87793 189.159897 18998.921875 189.178665 8305.396484 END IONS BEGIN IONS TITLE=CCMSLIB00016339018 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339018 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339018 SCANS=613 51.038506 883.673462 51.933315 848.149292 52.760155 881.309814 56.050346 1580.665161 58.065929 13443.40918 60.056431 9971.68457 60.081554 22639.167969 65.058266 1126.008545 65.762047 1091.734131 70.065826 21428.960938 70.136482 955.282288 72.045067 5172.398926 72.081451 304925.84375 73.078506 1744.105835 73.08477 16414.011719 74.071938 8069.179688 75.092377 1412.8396 76.076309 3650.782227 80.948349 1435.266235 83.02211 1389.108643 84.044914 3939.353271 84.081345 52977.597656 85.084648 1098.836792 85.485802 1126.773193 87.056061 954.813843 88.939034 908.802368 90.97718 2154.467041 91.887527 1860.593994 95.061104 1134.789429 95.813347 1016.824951 96.006027 1788.980835 97.334496 1180.703857 99.092247 1491.001221 100.076126 262708.5625 100.087151 1581.509888 100.974098 1031.982056 101.079468 14874.813477 102.055252 2733.126221 112.08709 1502.0979 112.112427 12021.570312 112.895981 12380.501953 114.091652 40174.714844 114.893127 12502.831055 114.974655 919.204773 115.086952 2382.913574 115.094971 2250.554932 116.070854 10713.575195 117.102509 55167.21875 117.106735 1888.589355 118.105873 3153.901611 119.030525 3079.977783 119.999306 1499.198486 120.003456 22681.138672 120.966476 1268.359131 121.291267 996.787109 121.966331 2704.279053 124.037071 8231.030273 126.94178 1241.62207 127.086983 1233.819458 127.720749 977.331177 129.06572 1391.288452 129.102127 2423.452881 129.138763 2606.862793 130.049957 2802.233887 130.081406 2206.806396 130.086395 65644.296875 130.091431 1205.030762 130.097015 1252.291748 130.693985 996.615479 131.001785 1149.995483 131.090057 1772.766846 131.118027 10324.44043 133.097061 1288.994995 134.029938 1205.47876 135.158295 1374.992188 143.118134 2217.175049 144.014252 3049.674316 144.113251 8119.443848 144.138092 2214.955811 146.164978 1685.064209 147.025162 12760.506836 147.030502 1870.071411 147.11348 1205.780273 148.003815 5122.09375 148.060287 1902.145996 148.875183 1151.494141 155.118179 1254.893433 157.108673 1032.888916 158.092545 2253.32666 162.024857 1602.101929 165.035477 1598.523315 166.001846 3210.642578 169.98584 1052.523682 170.063599 3658.685303 170.164978 4130.202637 171.149155 181920.125 172.05983 1394.380859 172.108017 8755.021484 172.144806 2926.766602 172.152313 20868.605469 178.325745 993.951233 184.012573 5732.257812 187.957062 2278.304199 188.034973 9351.375 188.07338 983.083557 188.175735 206509.8125 189.003891 5659.154297 189.036774 5581.11084 189.073486 7660.369141 189.127594 870.557434 189.134567 37902.84375 189.151306 1946.165771 189.15976 31342.054688 189.172195 2324.684326 189.179108 21855.798828 190.137802 1335.569946 190.163193 2492.812744 193.865067 1065.12085 201.610275 1020.443542 END IONS BEGIN IONS TITLE=CCMSLIB00016339019 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339019 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339019 SCANS=614 50.647896 879.691406 56.050289 1781.512817 56.965569 1141.004028 57.03426 1143.342651 57.045544 1246.883423 58.065907 8162.407227 59.069256 901.037537 60.045086 967.403931 60.056416 1790.882935 60.081558 15585.40332 64.843208 783.778137 66.018646 773.878845 70.063881 824.4021 70.065842 26921.53125 71.049889 974.123535 71.069229 1928.984619 72.045074 2042.846558 72.081474 133185.4375 73.084793 7413.743164 74.06076 2331.533203 74.071968 14559.30957 76.07634 5472.596191 83.022133 1024.283691 84.044983 17057.904297 84.078812 1734.714478 84.081367 46684.902344 84.083984 929.818665 84.324799 1203.33313 85.048355 1153.978394 85.084717 1529.071411 86.060478 1609.3479 86.096977 1552.002686 87.044418 963.348999 87.550751 849.108276 88.039696 1634.56897 90.165283 912.234741 96.044678 1071.061768 98.060417 1375.814575 100.076134 107052.359375 100.592087 1314.497559 101.071304 3122.880615 101.079544 6260.769531 101.082436 1571.536865 102.05529 3803.249268 108.04467 1838.062988 110.02401 1900.027344 110.060425 2617.514404 112.08709 1267.509888 112.112396 8028.570801 112.895897 6069.831055 114.087608 1482.296875 114.091637 24037.683594 114.893196 5164.339844 115.086807 3247.837646 115.094971 2259.977539 116.070869 15766.701172 117.102509 16362.481445 117.812614 981.73999 119.03051 1511.603394 120.003471 6613.899414 122.350235 864.88324 126.055046 3209.349854 126.091492 1980.120361 126.102806 931.052063 127.086769 9154.757812 128.070679 1025.68103 129.003204 1128.15979 129.014374 1069.161255 129.102402 7400.114258 130.013962 931.841614 130.049942 11275.269531 130.082672 642.5224 130.086395 35964.847656 130.097504 1624.02478 131.089539 1024.706055 131.118088 5306.578125 133.097244 965.049622 133.58963 1044.007568 133.596893 1899.015137 134.030029 932.579468 143.118362 1045.823364 144.014145 2813.80127 144.06572 1657.739868 144.113174 16307.548828 144.138397 1553.592407 147.013947 1024.015625 147.025162 6826.148438 147.076523 1337.796997 147.112778 2164.266357 148.003754 1802.617676 148.060471 1961.210083 158.092514 4898.231445 161.052094 1086.40332 162.025055 1708.443726 166.001572 3605.984619 170.063522 3768.195557 170.081131 1282.177124 170.165222 2587.973633 171.1492 68802.570312 172.060486 4051.951172 172.071579 6451.002441 172.096573 1051.542603 172.107956 6273.299805 172.152435 6380.670898 173.055542 1690.635864 173.091873 5001.989746 183.149628 1059.591309 184.01268 5237.275391 188.092041 1478.194214 188.175751 71207.34375 189.036987 1954.918579 189.073441 16976.355469 189.098068 1524.364746 189.122742 1656.589844 189.124084 1701.844727 189.134583 31974.150391 189.159698 15652.613281 189.172729 986.198364 189.179138 8202.618164 190.055191 1256.910278 190.107391 1324.776733 190.137466 2434.726074 190.144913 1360.418335 END IONS BEGIN IONS TITLE=CCMSLIB00016339020 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339020 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339020 SCANS=615 55.01841 1537.697754 55.054783 10123.640625 56.049938 9526.649414 57.034065 1398.854858 58.062584 1912.991699 58.065613 55508.351562 60.044857 19614.542969 60.056114 8947.492188 60.081261 95695.625 61.028973 1513.303345 66.778191 1516.321289 66.982018 1055.227783 67.054596 2722.749512 68.049805 3189.386963 69.033813 2871.787598 69.070229 7847.688965 70.029053 2072.663574 70.06546 86352.429688 71.049385 2389.657227 71.068779 2087.671631 72.044678 37782.371094 72.081085 1837056.375 73.028641 6726.063965 73.077995 7352.748047 73.084381 77460.335938 73.088188 3105.559082 74.024193 2080.047852 74.060265 16114.141602 74.071548 7682.671875 76.039642 2106.505127 76.076057 1877.209473 78.223312 1329.689697 81.033768 3131.509766 82.065239 12991.712891 83.049156 6680.807617 83.060425 9935.999023 84.04451 44784.792969 84.080902 490193.5625 85.028366 3285.704346 85.047707 1507.306274 85.064919 8256.658203 85.084137 9345.376953 86.06015 51716.644531 86.096512 48631.300781 87.043968 6336.535156 88.039291 6605.513184 88.075539 2685.887451 89.107368 7790.898438 90.055077 3143.899658 92.060234 1466.224243 94.065315 12529.489258 95.060318 15909.22168 96.005836 2721.784668 96.044548 1936.411133 96.080658 2739.321045 97.028313 2878.158691 97.075943 2435.240967 98.008522 5244.311523 98.023544 1474.705933 98.059906 13473.743164 98.096321 2026.720093 99.026222 2194.62915 99.044159 1279.527222 99.055046 1988.191772 99.091545 6498.842773 100.075668 1488038.0 101.008308 6653.007812 101.071693 10360.15625 101.078926 74558.78125 101.107285 13265.293945 102.055016 11102.442383 102.091278 5446.832031 103.122925 5535.666016 103.407593 1387.605225 104.106819 26220.423828 105.003128 2716.391357 106.065178 2274.030029 107.000595 1582.445557 109.076073 18691.789062 110.059944 7880.538086 110.071152 4796.198242 110.078377 1450.107422 111.043983 2212.110352 111.080666 1870.190918 111.091232 1988.165283 112.039223 8617.243164 112.075775 33954.25 112.112015 40153.566406 112.999367 2013.413818 113.059387 9346.964844 113.070457 2025.943848 113.409218 1558.067993 114.055244 5620.914551 114.066208 88029.234375 114.091347 205418.59375 115.086594 7060.577637 115.094612 5061.730469 116.019241 18475.388672 116.070694 23451.728516 117.020508 2641.722412 117.102219 259136.0 118.026382 8469.306641 118.085861 11434.96582 118.105354 13827.087891 119.019234 9449.449219 120.002892 6421.434082 122.013184 2804.600586 122.514442 1694.694946 123.013725 1481.579102 123.063606 1837.804443 123.079292 2371.889404 123.091667 7065.108887 124.024277 1441.181763 124.028206 1553.626709 124.036926 26193.236328 124.07515 9707.636719 125.07077 3096.324951 125.108047 1843.668579 126.054649 8050.629395 126.091309 136197.453125 127.049965 2012.242432 127.086395 3021.449951 127.123001 56292.296875 128.070618 129294.703125 128.081116 11463.236328 128.107117 12805.276367 128.12645 6574.745605 128.622314 3133.176025 129.003128 7980.899414 129.055832 2429.23877 129.065735 75996.0625 129.074219 11299.438477 129.102203 223367.109375 129.138687 2677.500977 130.050079 17388.625 130.086258 279645.0 130.122528 21087.902344 131.018692 10055.026367 131.117935 21312.724609 131.51918 1929.399658 132.018585 2560.253418 132.065247 4915.957031 133.034531 2498.034668 133.597031 1733.433472 134.029617 16986.0625 137.019226 2693.134033 137.028824 1492.904663 139.044601 2170.998779 139.058319 2139.888428 139.087067 10211.749023 140.05249 15973.5 140.070114 1951.932007 141.065613 3064.165527 141.102188 13617.208008 142.03476 9221.841797 142.086273 91284.757812 142.122162 2493.990723 143.01857 7015.951172 143.080643 2649.48877 143.089905 7600.476074 143.106613 2277.272949 143.117813 30369.978516 144.014236 57635.515625 144.065506 10826.529297 144.101837 8125.288574 144.112762 3025.285156 144.138046 6612.720215 145.015381 8330.327148 146.165268 1927.793701 147.01413 13772.783203 147.076279 8916.162109 147.101898 2629.23877 147.112793 43352.542969 148.060196 2025.747192 148.218338 1506.335938 151.086533 12408.829102 151.098236 5172.571289 152.040573 9087.724609 152.05336 4928.647461 152.070633 4930.120117 153.101959 14003.40625 154.086517 14280.607422 154.12323 3281.251465 155.019302 2039.353149 155.081467 2104.337402 155.117523 8697.230469 155.997772 1447.312012 156.884933 3035.658447 157.046982 10850.564453 158.030685 1645.902466 158.091812 2808.805908 158.972107 3280.288086 160.044922 2347.780518 161.029495 5354.537598 162.024857 59681.179688 163.025574 12653.407227 166.001617 8097.53418 169.096878 19250.527344 169.108704 5231.964844 169.133408 6232.009766 170.063583 161063.078125 170.080551 22477.761719 170.093384 6336.126465 170.117462 67068.648438 170.165497 12583.327148 171.065765 15268.140625 171.110733 25902.107422 171.149231 631124.75 172.09668 48983.507812 172.107681 1996.259766 172.133286 7286.618652 172.152893 61009.175781 173.028885 1468.597412 175.118958 6335.352539 176.982712 2772.464111 182.921997 1456.443359 184.01297 16584.351562 186.967102 2894.046387 187.057785 38562.363281 187.072586 3314.175537 187.092529 4812.204102 187.10759 109568.6875 187.143967 148272.5 187.179214 9461.332031 188.035706 23629.744141 188.073639 15456.988281 188.090378 93449.578125 188.130508 20307.820312 188.146606 14504.09082 188.175705 539524.75 189.015045 12532.03125 189.037308 7470.236328 189.073029 10515.811523 189.100906 12929.692383 189.122787 155096.6875 189.159576 243561.203125 189.17865 64501.003906 204.978043 1630.070923 206.050385 1691.142944 206.068619 2813.903076 END IONS BEGIN IONS TITLE=CCMSLIB00016339021 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339021 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339021 SCANS=616 55.052357 4161.269043 55.055019 85051.34375 56.050308 8990.889648 58.065903 130228.8125 59.049961 10859.169922 60.045155 10465.438477 60.05632 7950.709473 60.081512 38944.378906 65.253349 2445.573975 67.054871 8954.450195 68.049706 2804.339355 70.065804 133523.328125 71.049706 5733.035645 71.06913 7299.363281 72.045021 62170.828125 72.081429 1884581.375 73.07859 3381.856689 73.084702 38349.789062 73.088158 4443.462891 74.060593 6819.865234 74.071869 4536.000977 75.092293 4802.322754 80.05014 4190.800781 81.034187 8491.364258 82.065674 42554.859375 82.070328 3774.614258 83.049721 44986.503906 84.044739 14624.791992 84.081337 355618.84375 84.960327 11257.077148 85.0653 10511.443359 85.084587 6143.549316 86.060684 10021.958984 86.096794 8015.220703 87.04438 4649.987305 88.039612 3193.624268 88.076187 189481.8125 89.079628 4293.321289 93.07074 3040.621582 95.06131 3724.098389 96.081299 10066.791992 97.722847 2916.301025 98.060547 9367.113281 98.096825 6957.487793 99.069038 3924.917236 99.092293 7073.541504 100.076096 1686414.5 101.009003 6114.425781 101.060097 180130.84375 101.07309 5967.752441 101.079109 41736.65625 101.107689 3995.327881 102.055801 5599.744629 102.06292 3932.544189 107.001152 6757.864258 109.0765 5810.913574 109.100395 3183.105225 110.060547 4497.02002 110.096626 14275.499023 112.076027 41341.308594 112.087265 4456.947754 112.104408 5408.078125 112.112305 97475.8125 114.091583 319436.0625 115.087303 6761.02832 115.095261 9448.008789 116.070808 20711.121094 117.102455 218470.625 119.019402 15642.016602 122.071556 4005.932373 123.079369 24247.890625 123.08812 3652.720947 123.091148 2546.600098 124.075768 21628.728516 124.112267 32639.412109 126.054581 3794.01001 126.091454 137357.265625 126.127403 3853.745117 127.123039 9347.283203 128.070709 206265.28125 128.107086 14087.116211 129.003372 12043.737305 129.065582 14673.302734 129.074387 10190.076172 129.102295 140987.1875 129.138275 15541.604492 130.049988 8271.52832 130.086304 163990.578125 130.122818 10148.513672 131.018158 4398.177734 131.11792 69233.726562 133.034576 7825.813477 141.101868 4477.92334 142.034454 7495.210449 142.086182 119812.382812 142.122543 21102.199219 143.018753 9444.274414 143.118073 20186.542969 144.014297 8174.190918 144.065689 3721.352295 144.101913 15625.371094 144.112091 3925.388428 144.138596 3241.666016 145.016632 3840.860596 146.081879 5226.626465 146.165985 3859.917725 147.013931 25825.804688 147.112869 27384.345703 152.070267 4963.419434 152.106949 87148.570312 152.118835 5908.618164 153.100937 5588.693848 153.111771 6196.700684 154.086838 5214.695312 155.117599 9871.481445 159.049438 2923.359375 160.045685 8211.558594 161.029648 9316.853516 162.024826 8202.902344 162.992966 2902.080811 166.001801 25082.386719 170.03038 4714.543945 170.063416 10130.664062 170.081207 11143.648438 170.117462 283644.59375 170.165176 19190.947266 171.149109 974933.25 172.096497 22236.445312 172.152786 44207.539062 178.074402 7079.924805 184.012466 131015.359375 184.028931 6729.489258 187.108612 11836.851562 187.143921 31215.818359 187.181061 3833.54248 188.05809 4007.510498 188.074036 7526.327148 188.091675 123045.78125 188.110764 9856.152344 188.128098 618451.5 188.175613 852237.5 189.019516 9786.68457 189.040359 4632.845215 189.101959 7390.536621 189.123947 66571.804688 189.136322 15772.729492 189.15976 55635.957031 189.17897 38712.140625 207.028778 16846.525391 END IONS BEGIN IONS TITLE=CCMSLIB00016339022 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339022 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339022 SCANS=617 53.979595 925.306763 55.054695 4527.139648 56.050095 1095.88208 57.983826 1028.811401 58.065559 27720.300781 58.6423 817.128235 60.04483 1158.379272 60.055946 874.650269 60.081257 5884.218262 60.982738 1026.692505 63.043846 910.990784 69.070259 2494.315674 70.06543 51260.976562 71.068726 3844.355957 72.04467 7935.40625 72.055862 1168.657959 72.081047 227995.59375 73.084396 2347.345215 74.060463 1986.988037 75.091911 1441.22876 76.039658 1317.62854 80.049583 1005.030518 84.044418 11758.991211 84.080841 40508.253906 85.047798 2141.047119 86.059898 1579.242432 86.096497 69867.34375 87.091721 5388.838379 88.075668 1751.116943 89.078445 1071.723755 90.234856 989.364136 95.060257 1214.731934 98.059883 2395.149658 99.091209 1088.930664 100.075645 129157.828125 101.059631 4740.899414 101.078941 4364.196777 102.091537 895.938721 107.060478 1631.546753 109.87365 964.923584 110.060204 2103.273926 112.039299 1327.041382 112.075798 9037.576172 112.112083 24998.0 112.895699 75063.320312 114.083305 2412.942383 114.091339 76881.671875 114.893158 77226.390625 115.094383 1699.045532 116.070755 10425.618164 117.102135 24504.082031 118.086182 4840.250488 120.00206 1143.932861 125.070976 1682.281006 126.09127 17635.615234 128.028259 1076.926025 128.069946 9376.014648 129.074905 1176.470093 129.101425 3569.7771 129.138336 2334.763184 130.04985 4627.841309 130.076584 1894.194092 130.086304 31228.041016 131.117691 14518.521484 139.086533 4841.366699 142.086288 7004.132812 143.117889 6684.226562 147.024826 4975.949707 151.086639 2002.819336 152.070877 2077.5625 169.097717 6500.984375 170.080826 4096.646973 170.10141 1783.10376 170.117676 6308.358887 170.16507 6042.189453 171.11264 5676.833008 171.149155 178393.875 172.09668 10560.900391 172.153046 8209.833008 187.107391 21656.851562 187.143478 1255.213745 188.091522 3941.922607 188.111023 10614.947266 188.128235 22692.697266 188.175674 211424.65625 189.105682 1637.331543 189.122299 18021.441406 189.161743 8570.522461 189.177078 9431.584961 END IONS BEGIN IONS TITLE=CCMSLIB00016339023 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339023 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339023 SCANS=618 52.88414 1309.13916 55.018391 1556.682861 55.054733 24900.890625 56.049961 32610.931641 56.22216 1475.319092 58.065582 41044.902344 60.044853 21222.660156 60.056042 14595.057617 60.0812 38943.21875 61.011124 2247.887939 63.068275 1536.618774 65.770798 1496.333008 67.054527 6470.814941 68.049759 2695.340088 69.070213 19917.494141 70.029121 6991.379883 70.065407 80315.859375 71.049492 1698.980469 71.068695 7605.262207 72.044563 26298.292969 72.081055 1421807.25 73.028717 3389.717529 73.077827 2229.753906 73.084366 29610.234375 74.060318 31203.837891 74.071579 2851.857666 80.049667 1928.173218 81.033737 2703.606689 82.060852 1645.679077 82.065491 10086.683594 83.06076 2214.470215 84.044464 66565.03125 84.080894 433800.15625 84.887726 1641.533447 84.959961 2089.230713 85.028282 3054.243164 85.039825 2693.273438 85.047997 3159.828613 85.064964 6994.509277 85.079803 1835.442139 85.084023 14001.680664 86.060074 23955.748047 86.096504 100305.84375 87.044113 1581.554565 87.055443 3812.5 87.099663 2745.690674 88.024536 2163.500488 88.034477 1384.016724 88.03923 15181.913086 90.055016 3116.180908 93.543846 1558.942505 94.06546 2241.404541 95.060547 6693.309082 96.080719 3606.262695 97.027901 2106.965576 98.023712 2771.681396 98.060303 2130.627686 98.994667 1456.230835 99.09153 3289.854492 100.024246 7092.311035 100.075684 969993.375 101.008377 2756.180664 101.072464 3437.418457 101.079109 22018.804688 101.107338 9295.735352 102.054886 8461.213867 102.091377 8781.186523 104.052887 7199.088379 104.106873 18599.119141 105.110725 2219.340576 107.000748 2656.820312 109.503967 2277.791748 109.550339 1596.224243 110.023659 10140.02832 110.06028 3641.709717 110.071487 2838.07666 110.096687 3153.778809 112.03907 2310.28418 112.050163 1840.393921 112.075699 16780.076172 112.087151 3703.708984 112.112144 34933.285156 113.070908 1742.162964 113.107338 3926.382568 114.054718 2737.003418 114.066269 92738.09375 114.091377 171416.0 115.086517 3469.873047 116.019226 9348.242188 116.070641 45275.121094 117.074036 6740.271973 117.102242 144109.109375 118.034904 4283.179199 118.086319 10762.142578 119.018829 10027.71582 124.024483 1991.379761 124.03907 2785.795654 124.075722 11107.691406 126.055305 2358.460449 126.065857 2154.796143 126.091339 143162.515625 127.122887 11579.317383 128.070618 108189.945312 128.08046 4139.32666 128.106979 9093.126953 129.003174 2555.134766 129.055618 2665.098877 129.065765 28400.787109 129.074265 6397.367676 129.102219 177985.0 129.138412 3693.704834 130.049911 9049.84375 130.086273 242544.65625 130.106277 7817.847656 130.122086 12119.214844 131.019073 9762.205078 131.089767 4313.946289 131.117798 22505.212891 132.064529 2052.070557 133.034317 3337.442383 134.0298 6656.050781 138.09166 2573.816162 139.08699 3891.805908 140.052719 4065.109619 141.102203 14842.852539 142.035065 8308.214844 142.08638 58958.867188 142.096771 3512.876953 143.01918 11179.791992 143.090515 3619.234375 143.117798 30330.693359 144.014008 19964.527344 144.066437 2959.53125 144.101974 2325.962646 147.014069 12286.475586 147.076782 2999.967773 147.112778 76639.28125 147.991318 9394.362305 148.003952 29670.785156 148.115585 2058.721436 152.071121 2021.004028 153.101868 4026.64502 154.086563 3175.203613 155.118027 7936.28125 156.07692 2445.243408 157.097015 3594.19165 157.108597 2936.872559 158.040649 7107.341309 158.092819 6234.418945 159.096939 1825.764282 160.045456 2091.963135 161.029526 10509.845703 162.024582 25285.236328 163.026352 3592.983154 163.986649 18401.140625 166.001892 343983.0625 166.087128 8096.21582 169.986252 1934.712891 170.030731 2366.105957 170.063446 43396.59375 170.080582 8005.046387 170.093231 17035.621094 170.117233 15988.200195 170.165573 10960.579102 171.112869 11054.939453 171.149231 445680.25 172.096344 16410.990234 172.152908 19187.539062 173.127701 2619.479004 175.118973 28348.896484 177.023529 2177.657959 181.996643 53838.410156 183.112793 9527.620117 184.012512 1361705.625 185.018387 2581.035645 186.016632 2877.460938 187.091934 3522.182861 187.107178 26077.794922 187.143341 24539.482422 187.180573 2589.123779 187.957413 7093.856934 188.052399 7836.540039 188.089478 53306.027344 188.106323 20924.048828 188.125992 15593.970703 188.17569 388797.0625 189.017929 67998.03125 189.072342 6672.38916 189.098175 9592.106445 189.12265 63102.507812 189.159744 145231.640625 189.178238 17657.439453 202.022995 13759.586914 204.135178 2601.221191 207.028519 101533.453125 209.092758 3206.286133 END IONS BEGIN IONS TITLE=CCMSLIB00016339024 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339024 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339024 SCANS=619 50.993984 875.737366 58.065571 37027.402344 58.068378 1817.39624 59.068806 1312.627563 60.081234 24057.121094 63.109074 1005.649658 70.065453 8542.15625 72.044624 18599.621094 72.081055 733683.625 73.078087 1849.211914 73.084343 13986.793945 75.092369 1321.845337 81.044724 1277.483276 83.049278 1578.862915 84.044128 1549.000244 84.080849 78876.023438 86.059822 1849.394409 86.096535 5155.626953 86.8209 1128.731445 88.0756 6153.038574 89.071106 1066.793579 89.106888 1358.675537 94.984352 1020.450867 95.060051 4345.666016 98.060112 5132.115723 99.091713 1816.810791 100.075668 633841.3125 101.059471 4589.658203 101.072662 1655.293579 101.078896 17024.150391 102.091438 2661.73584 107.060768 3897.56665 109.076347 2685.462158 110.059738 1959.009399 111.043968 1251.2052 111.055298 2791.228027 112.075676 2858.119141 112.112091 34614.125 112.895737 60694.25 113.275856 1301.626587 114.091377 108172.15625 114.893051 63733.003906 115.086578 2594.30835 115.094261 1977.08313 116.070396 1676.163452 117.102234 93179.664062 118.026222 5564.222168 118.105392 2017.667114 122.059624 1604.595459 125.070885 2079.862793 126.091095 9981.475586 128.07019 1920.781616 129.10202 10550.836914 129.138626 2187.709229 130.076691 2526.329102 130.086288 63933.8125 131.118057 19497.744141 139.086548 5988.692383 142.086914 1260.034058 143.118195 9809.022461 144.101151 1807.620239 144.138336 1586.641602 151.085846 4453.673828 152.10704 1475.913452 153.102295 1926.137329 154.086594 6078.462402 154.122635 5276.737793 155.117447 1862.710693 157.097168 4906.791504 158.081375 5694.078613 159.111877 1523.588867 169.09639 8963.636719 170.080063 1235.994995 170.100906 1761.812744 170.117508 4654.391113 170.165848 8188.380371 171.114334 14191.071289 171.149216 415333.5625 172.096115 5383.515625 172.132584 1755.858398 172.153198 23436.132812 187.058517 1389.555542 187.10791 25421.089844 187.124557 1675.92627 187.130203 1298.484253 187.143799 15455.799805 188.110748 10410.511719 188.12822 27307.423828 188.175751 385995.4375 189.073349 281720.375 189.101059 6309.488281 189.122391 39141.53125 189.15976 43169.34375 189.178879 20423.162109 END IONS BEGIN IONS TITLE=CCMSLIB00016339025 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339025 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339025 SCANS=620 55.054756 4627.920898 58.065567 24249.113281 60.044926 1802.667969 60.081177 10918.037109 62.99509 950.288147 62.998371 857.268372 70.06546 22792.476562 71.068825 2500.818604 72.044617 8427.607422 72.081078 234356.78125 73.084488 2400.650879 74.060211 1573.19165 74.071297 1029.948364 75.091843 1859.110352 81.044899 1945.10022 81.539154 1003.600403 82.065186 1835.961914 83.049286 1783.770874 84.044655 10143.112305 84.080894 61504.617188 85.084236 1476.512695 86.060104 5273.057129 86.096466 5865.362793 88.075661 6225.009277 93.387573 932.893005 94.929916 945.649292 95.060349 2077.478516 98.059708 2672.688721 98.095932 1489.903198 100.075714 181169.921875 101.059761 8081.48291 101.07933 5107.462891 102.054947 1975.283203 102.091438 1331.096069 103.058922 1024.531616 105.012512 1119.245605 107.060371 1380.575684 109.076057 4199.78125 110.060127 1917.759888 111.05526 2602.906494 112.07563 7012.783203 112.112175 16455.966797 112.895737 29875.234375 114.054695 1450.062866 114.091393 66186.4375 114.893059 31519.919922 115.094795 1494.474976 116.070618 33091.046875 117.073875 6096.375488 117.102234 25096.515625 118.085831 4115.034668 123.091362 1647.096558 125.034447 1331.216431 125.070053 1476.916748 126.091454 20907.425781 128.070663 15026.342773 129.102402 8624.928711 130.049988 8522.993164 130.086334 44512.621094 131.117691 12165.84082 138.931381 1221.158936 139.086563 1679.478394 141.101822 1266.739868 142.08638 9888.109375 143.11792 6113.369629 144.065109 1290.993896 144.102005 5106.101562 147.113327 1617.71521 151.086548 6060.743652 152.106812 4296.038086 153.065567 1195.175171 154.086594 5044.746094 155.118317 1776.366821 157.097076 2429.568359 158.081192 4859.540039 162.025421 1451.884033 169.097061 7234.194336 169.134094 1902.475464 170.081314 5773.633301 170.102127 2154.030518 170.116806 11418.712891 170.165054 1459.616821 171.112625 8406.948242 171.149292 154208.65625 172.096436 1935.236084 172.153671 8765.43457 187.058655 1546.116821 187.10759 25405.609375 187.143845 12582.314453 188.091766 7122.111816 188.110825 6858.475586 188.128159 32665.701172 188.141357 4095.79541 188.175781 166650.671875 189.087067 1647.25415 189.122528 21445.308594 189.15979 19376.927734 189.178757 8352.763672 195.00499 1214.860352 END IONS BEGIN IONS TITLE=CCMSLIB00016339026 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339026 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339026 SCANS=621 55.054768 1988.70813 56.049877 1382.846924 58.065624 24065.638672 60.044937 1913.426636 60.081253 7685.881836 62.841526 1017.830811 70.06546 13798.207031 72.044632 13218.65332 72.081093 386865.3125 73.08461 10973.366211 74.060349 1464.323364 74.071671 1687.023071 80.036865 907.557922 81.033554 1401.08252 82.065399 4493.409668 84.044479 4617.67041 84.08094 85561.070312 86.060265 6966.244629 86.569778 1054.167236 87.044937 1275.167725 88.07576 1198.652344 96.045036 928.599915 96.080544 1194.584717 97.028763 8910.452148 98.060135 4481.006348 99.091431 1391.095703 100.075722 337591.25 101.008469 7080.402832 101.079193 8383.511719 101.10672 1090.047241 104.107025 1683.321655 107.392578 1032.928467 110.059944 1237.917847 112.075867 6143.166016 112.112251 21384.847656 114.066383 8307.408203 114.091347 61954.996094 115.094391 1394.419434 116.07061 8693.473633 117.10228 47522.910156 119.019157 13204.426758 124.075905 4110.082031 126.054848 2637.428467 126.091339 26591.134766 127.123466 1531.055786 128.061111 1700.709839 128.070572 51154.949219 128.107208 4324.202148 129.003281 17814.162109 129.10231 46169.585938 129.111496 2301.771973 129.13913 1786.36377 130.086273 44157.246094 131.018997 2435.042969 131.117874 13875.610352 140.070602 2005.6875 142.034256 4540.053711 142.05069 1518.935791 142.086288 32414.953125 142.122482 1924.591675 143.019058 5496.270996 143.118286 5608.624512 144.06543 1705.934326 144.112518 1750.365479 147.013931 30567.462891 147.112701 8106.964844 153.101669 2271.256836 158.081696 1887.005249 158.093445 1277.570801 159.013885 1455.959229 161.029739 4972.707031 166.001923 9429.165039 170.030426 1721.505371 170.064545 4104.968262 170.081223 7812.209961 170.094131 1875.692871 170.117645 7462.881836 170.165375 4641.781738 171.149277 200485.9375 172.096039 3174.84668 172.152985 11375.481445 177.02478 1294.632812 181.99707 1906.715454 184.012573 29036.111328 187.108322 7105.876465 187.144455 6012.029785 188.039612 1884.011353 188.091095 30018.677734 188.104294 3516.132812 188.12883 15259.856445 188.175781 183596.71875 189.037674 1935.897583 189.072723 1348.53833 189.121918 17278.423828 189.137573 4596.055176 189.159714 10644.273438 189.178802 9431.495117 207.02916 1334.29126 END IONS BEGIN IONS TITLE=CCMSLIB00016339027 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339027 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339027 SCANS=622 56.049984 1433.56311 58.044697 800.163147 58.065563 12699.733398 60.081139 12056.041016 66.396431 948.23407 67.549957 962.149658 68.049667 1088.220947 70.065353 8115.244141 72.044632 4344.715332 72.081039 125140.8125 73.084267 1586.062988 74.060028 969.534302 74.071426 1979.752075 84.044197 1094.650146 84.066917 983.356323 84.080879 55599.621094 84.959801 2247.991699 86.059967 5218.678711 93.830826 886.840515 100.075653 105516.007812 100.680511 930.845032 101.008476 2130.769531 101.078972 1859.848877 112.075645 3575.679199 112.112106 8441.323242 114.066154 16142.975586 114.091286 35085.640625 116.070457 1807.171387 117.10228 12622.28418 119.018738 1768.939941 120.002968 3673.456787 126.054771 1419.587524 126.09124 5662.175781 127.122902 1998.419678 128.070618 9346.329102 129.003036 8302.426758 129.102081 20787.439453 130.086227 35788.988281 131.11763 7236.11084 142.034607 2082.104736 142.086258 8425.296875 143.018936 4060.147705 143.117523 1472.733398 144.138611 1891.118896 145.073761 1443.81665 146.996643 1100.438721 147.013626 15917.470703 147.112106 2198.119629 152.070419 1421.72876 161.029297 1590.454834 166.001572 14061.291016 169.096725 1029.698608 170.063034 4869.960938 170.079742 3230.016846 170.117798 4857.853516 170.165512 1689.670898 171.149124 81263.804688 172.152832 2173.580566 184.012405 42704.867188 187.107864 5325.371094 187.144333 6152.706543 188.039474 1142.963745 188.090469 13534.323242 188.105331 950.006165 188.127975 13335.635742 188.17572 88362.148438 189.121231 8458.645508 189.13736 1951.608398 189.159851 13812.638672 189.179352 5435.137207 205.273132 1027.305176 207.028107 4328.459473 END IONS BEGIN IONS TITLE=CCMSLIB00016339028 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339028 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339028 SCANS=623 51.946453 1850.301758 55.01873 2572.639893 55.054996 28951.189453 56.026569 1533.798584 56.050152 10466.050781 56.965481 7281.85498 58.065903 107175.421875 58.269775 1801.584717 59.049953 3157.341309 59.069397 1987.580566 60.045185 10523.578125 60.056366 4330.099609 60.081543 33590.535156 67.054947 5024.248535 69.070297 1727.692139 70.029228 2717.47168 70.065781 100845.90625 71.069084 6781.599121 72.044998 42167.015625 72.081429 1283856.625 73.029099 2985.288574 73.078529 2375.771973 73.084633 27397.167969 74.024521 2189.600586 74.060532 5600.882812 74.071938 7728.194336 75.092194 3665.248535 81.034012 7282.30957 82.065689 25573.998047 83.049622 13246.185547 84.044846 13655.389648 84.081322 271032.0 84.960213 46096.761719 84.965378 2440.333008 85.028839 4407.512207 85.048332 2513.78833 85.065361 7760.260254 85.084503 4258.197266 86.060715 9910.00293 86.096985 6971.803711 88.076195 50374.1875 94.065781 2692.60498 95.060722 3755.873291 96.081215 7888.664062 98.0606 5630.445801 98.096626 4488.222656 98.976051 3082.770264 99.092216 7426.158691 100.076088 1123045.875 101.008774 8254.546875 101.053802 4021.985352 101.060081 50139.035156 101.071686 6345.945312 101.079185 26517.753906 101.108147 4845.482422 102.055023 2965.578125 102.06308 2165.546143 102.091423 3264.675293 102.970581 10356.901367 103.024078 2591.824951 105.003448 3033.423828 107.000969 4999.585938 108.081299 3381.017334 109.076447 5914.57959 110.060295 5001.17627 110.071533 5111.477539 110.096649 3840.339844 111.044144 3500.874756 112.039665 2838.826904 112.075974 26419.027344 112.087379 5399.824707 112.112358 88567.242188 113.071213 3667.198242 114.055328 3030.724365 114.091583 291465.09375 115.087372 2978.623047 115.095123 7203.320801 116.019051 2910.245361 116.070778 26932.453125 116.986488 4358.474609 117.074394 3399.644287 117.10244 151667.78125 118.105637 4202.157715 119.01915 37893.3125 120.981171 5586.630371 121.25338 1758.370972 122.07135 2197.291992 123.079132 22764.480469 124.075668 16913.841797 125.011566 2968.866699 126.054901 3638.154053 126.091431 106906.085938 127.123383 7902.300293 128.070694 204943.234375 128.10701 11638.808594 128.986191 2398.456787 129.003479 27026.775391 129.028046 2514.682617 129.065918 22340.519531 129.074524 8258.399414 129.092606 4628.582031 129.10228 93070.242188 129.138596 12366.520508 130.049866 6691.267578 130.086273 118256.976562 130.122528 10183.727539 131.018936 8459.307617 131.118027 53911.765625 132.121643 2269.763916 133.034973 9556.366211 134.029739 3255.311523 134.06749 1910.062744 134.997223 2678.1875 137.029648 5747.47998 140.052765 2823.893555 140.070694 2817.933838 141.102097 4086.269775 142.035095 10584.911133 142.051025 3097.395996 142.086288 114241.851562 142.122696 22829.957031 143.018417 17434.058594 143.090286 4841.546875 143.117798 23322.960938 144.014404 6463.524902 144.101944 11353.451172 144.111832 2513.21582 146.011642 3812.253906 147.013687 84464.15625 147.112411 14057.397461 149.029739 3609.967529 152.070633 5978.569824 152.106628 3980.078369 153.066299 2390.897461 153.102203 7310.867676 153.113373 2609.141602 154.086594 3248.495605 155.081436 2647.804688 155.117767 3912.126221 159.013763 6722.166504 160.045654 11409.055664 161.029343 17289.34375 162.024963 9638.584961 162.991959 3059.865967 164.022293 6649.025391 164.991196 4588.251465 169.096466 2615.102295 170.030075 8363.523438 170.063385 27239.033203 170.081131 10897.701172 170.117401 78028.671875 170.165375 14952.923828 171.025391 2849.305908 171.11264 15014.333008 171.149094 763864.375 172.096085 10433.327148 172.152863 34500.003906 177.024017 4549.342285 184.012817 14143.140625 184.045197 4343.485352 187.107086 19265.449219 187.1436 34319.609375 187.181396 3301.925293 188.024826 3147.251953 188.039749 9616.957031 188.073456 9987.259766 188.091385 111780.21875 188.128067 385853.40625 188.175644 717633.375 188.990707 2407.440674 189.022781 4861.091309 189.038589 5743.449219 189.060608 5108.286621 189.100494 6424.404297 189.123596 44228.230469 189.135941 16568.097656 189.159683 61842.609375 189.178711 28685.214844 197.503876 2412.927246 206.004776 4918.401855 206.0513 5099.873047 207.001022 4187.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016339029 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339029 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339029 SCANS=624 56.050018 1145.008789 56.965248 1160.859131 57.240768 812.383911 58.065548 18143.634766 60.04496 1216.806152 60.081276 16836.056641 67.193939 825.757019 70.065361 15432.211914 72.044807 4087.52124 72.081062 162343.0 73.084328 2266.31958 74.060188 1379.453857 74.071548 2230.177002 84.044449 2026.476929 84.080894 88828.359375 84.959755 1484.550659 85.047874 1123.025757 86.096291 1721.513916 97.028877 1004.529968 98.054291 1135.912231 98.060043 8310.191406 98.975372 1756.996704 100.075676 143040.140625 101.0084 16120.962891 101.079117 2132.02124 104.008171 1509.341553 112.075577 1846.682495 112.112 13286.838867 114.091347 41861.476562 116.070595 5113.183105 117.102219 16326.962891 119.010986 2028.943237 119.018944 37082.058594 126.055199 1512.943115 126.091347 12930.259766 128.070297 8672.231445 129.003143 45652.449219 129.065536 1156.398438 129.102264 29382.669922 130.049698 2217.456055 130.086258 51977.492188 130.801498 957.93158 131.018936 7707.626953 131.117874 8704.443359 137.029404 4459.603027 142.034851 4325.499512 142.04953 1198.423096 142.08606 4185.51416 143.019073 18430.521484 143.117752 2345.503906 144.113434 1733.877319 147.013855 72756.375 147.112656 5613.356934 153.101318 1238.955566 159.014084 5662.046387 160.045578 1755.998047 161.029266 10132.740234 165.024063 1358.998657 166.001389 9491.5625 170.030304 1766.428467 170.063263 4569.856445 170.11731 2004.431274 170.165756 1721.836548 171.149216 117730.539062 172.096237 1854.243774 172.152679 4586.926758 177.023712 1699.863037 184.012421 32517.740234 187.144058 4367.962402 188.091507 9254.84668 188.108826 1359.29541 188.128174 5638.649902 188.17572 114215.585938 189.023926 4359.544434 189.121201 8903.59375 189.136795 3729.146973 189.159592 18529.359375 189.179001 5517.009277 END IONS BEGIN IONS TITLE=CCMSLIB00016339030 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339030 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339030 SCANS=625 55.054764 927.654846 58.065598 24229.1875 60.081192 28506.796875 68.959969 1076.137817 70.065521 7671.368652 72.044685 9005.683594 72.081017 250593.90625 73.084114 4042.314941 74.071602 1327.984863 84.044647 1019.671509 84.080849 88090.96875 84.959732 2571.931641 87.891296 942.255859 91.540482 1026.061157 100.07563 231102.46875 101.00824 7897.861816 101.078865 4334.741211 104.008316 1408.060913 112.111961 15804.21875 114.091263 60287.152344 116.070465 1953.203979 117.10215 33678.53125 119.018867 18565.826172 120.002777 2007.046387 126.091393 6128.507324 128.070663 2576.967529 129.003067 20392.900391 129.102112 12101.916992 129.138382 1697.592529 130.086227 64414.175781 131.018356 1503.230591 131.118042 12723.677734 137.029785 2004.584717 142.034775 5835.347656 142.086365 1780.299561 143.019089 9975.191406 143.117447 4110.974121 144.112717 1835.286499 144.138397 2083.018555 147.013641 43785.007812 159.013641 4075.099609 160.045242 4700.326172 161.029617 5721.785645 166.001846 10259.271484 170.02916 1688.66748 170.079315 1305.741455 170.165024 5034.03125 171.149124 168566.203125 172.152893 5757.1875 183.996674 1945.588135 184.012497 36096.730469 187.142914 1747.024414 188.090118 2364.497803 188.128677 2898.690674 188.175613 153515.5 189.02301 2519.8479 189.122116 2501.830811 189.159714 24653.660156 189.178177 4549.629883 207.028778 1735.733643 END IONS BEGIN IONS TITLE=CCMSLIB00016339031 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339031 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339031 SCANS=626 53.762035 1117.682739 55.054783 27142.675781 56.050003 9564.282227 56.466049 1376.062866 56.691586 1236.464722 56.965271 10498.962891 57.034016 3495.786621 58.06567 78126.21875 59.049679 3663.504883 60.044991 10789.242188 60.056156 7265.911621 60.081322 12312.128906 61.028908 3092.999023 67.054588 3044.084717 69.033859 10422.199219 69.070282 1708.727539 70.065491 37390.035156 70.979843 2022.442017 71.04937 1994.952026 71.068733 2063.765381 72.044777 29279.814453 72.081146 1045675.625 73.028801 2049.352051 73.084435 19106.115234 74.024124 2232.221436 74.060463 1709.827759 75.092308 1935.582153 82.065407 9549.166992 82.805229 1526.6604 83.007347 2794.539551 83.049469 18497.980469 84.044846 6152.614746 84.080994 399341.625 84.959991 22723.939453 85.028648 6004.982422 85.065002 8014.11377 85.084511 2078.279053 86.060173 7037.155762 86.096519 8878.369141 88.07579 43651.949219 88.990395 3185.538818 89.007225 1442.412842 93.009491 1981.780518 95.007286 2730.420898 96.015831 1896.259644 96.081253 1771.709839 97.028648 1682.082275 98.060463 2123.172363 98.096634 8677.96582 98.975304 18129.322266 99.043861 3417.909912 99.09185 2719.601318 100.075798 905421.0 101.00856 3523.5979 101.05983 67827.898438 101.078987 17178.511719 101.107277 12068.581055 102.015228 9573.694336 102.055107 1837.041504 102.091721 3401.182861 103.022652 2140.503418 103.039078 2512.002686 104.012665 9276.914062 106.004272 3837.963135 107.001106 6945.208984 107.007675 1954.909302 108.01545 1995.396729 109.076599 1542.056274 110.012756 16786.820312 110.060699 1723.909302 110.096458 9395.063477 110.975174 3452.597168 111.020363 14031.908203 111.044167 6240.298828 111.800354 1742.969971 112.027847 2016.728149 112.075821 85749.226562 112.112183 59015.164062 112.991478 1914.90332 113.42749 1443.947021 114.054817 2055.599121 114.091454 222985.09375 115.08744 1937.48938 115.094955 2328.400391 116.005005 2241.781738 116.070885 14092.675781 116.107079 1498.176758 116.986115 11807.81543 117.020935 3216.969238 117.102364 130373.046875 119.018555 20757.753906 120.025681 6671.389648 123.012779 1756.723022 123.020744 6525.760742 124.075531 2199.239746 124.112419 6899.510742 125.010704 6039.403809 125.018349 22019.855469 126.091484 107233.21875 127.00795 2411.735596 127.122887 2396.595215 128.070755 17169.6875 128.107254 2745.428467 128.960602 1570.750732 128.986069 8139.149414 129.003555 12542.203125 129.020752 7006.247559 129.054642 6568.880371 129.065247 2969.294434 129.102341 244792.359375 129.13913 6323.616211 130.050186 5476.76709 130.086411 298973.90625 130.122955 7706.321289 131.010513 2510.40332 131.089951 6016.691895 131.118118 33472.796875 132.026154 11858.739258 134.023514 23363.150391 134.996689 3386.560547 137.011139 3089.519775 138.026062 15414.326172 138.091431 9186.529297 140.015625 6343.724121 141.031143 14764.938477 141.102448 1534.021606 141.533218 1958.418091 142.035126 2011.342529 142.086273 16034.386719 143.001404 2614.944824 143.019135 6828.077637 143.1185 11340.063477 144.026779 2618.769775 144.102539 3172.107178 144.113266 9453.873047 144.13829 5320.660645 146.015106 3633.364502 146.996567 8800.78125 147.013931 21379.773438 147.030838 81821.835938 147.041824 3220.990479 147.11293 47476.921875 147.532761 9397.609375 151.098602 3483.912842 152.015518 3465.157959 152.1073 19028.791016 152.117706 2524.570557 153.102127 14275.599609 154.086426 7267.868652 156.036255 425385.9375 156.538116 40340.039062 157.037552 7045.209473 158.996872 2257.731934 160.045242 2557.31665 160.064209 7873.36084 161.030777 2371.313721 162.023941 1897.115234 165.041611 88391.03125 165.543716 8115.62793 166.001907 22280.333984 167.021317 2162.321289 167.544022 13917.745117 168.037079 6005.324707 170.034882 1995.049316 170.063766 15389.833984 170.080414 5235.596191 170.117691 64904.707031 170.165497 12688.499023 170.997589 2100.942139 171.032669 3110.407959 171.049637 1635.836426 171.112076 13097.147461 171.149368 568781.0625 172.096588 23146.853516 172.153366 23979.878906 174.044113 6392.36084 176.026489 22366.275391 176.527466 7680.406738 176.55043 1675.296021 177.025696 6292.265625 177.042664 12969.132812 178.039734 1818.390137 178.074753 6669.515137 184.012772 63697.890625 185.031647 25889.123047 185.532623 8483.463867 187.108063 6273.035156 187.144577 7923.194336 187.18074 3127.939941 188.04512 3274.703369 188.061066 11060.712891 188.090515 17396.273438 188.128418 115493.328125 188.175919 514076.71875 188.550964 3361.249023 188.956116 3523.62085 189.006805 2128.13623 189.042114 7844.34375 189.087067 2306.845459 189.122787 75063.59375 189.159988 54441.007812 189.178833 26423.111328 192.054245 2083.302979 206.967468 3043.758545 207.02832 6276.221191 207.05191 1571.781372 END IONS BEGIN IONS TITLE=CCMSLIB00016339032 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339032 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339032 SCANS=627 51.032078 832.253296 55.055092 1935.599731 56.050297 2498.900879 57.034317 1122.359131 57.045513 2400.093018 58.065918 14308.282227 60.045185 3188.328125 60.05637 2360.526611 60.081585 8640.280273 62.731339 836.719849 63.612797 801.871155 64.243935 808.620667 68.050133 1047.770874 69.853333 1039.939941 70.063858 2012.796143 70.065834 56723.5625 71.049911 1398.370605 71.069183 8501.4375 72.04512 3734.115479 72.081474 222019.171875 73.084808 9507.707031 74.060692 6254.093262 74.071938 15318.710938 76.039978 1980.937012 76.076378 2097.863525 84.044983 16591.353516 84.078804 2353.253174 84.081352 48872.1875 84.46019 879.937317 85.028992 2561.63208 85.048279 914.598572 85.084846 1181.476196 86.060692 5044.65625 86.096916 2577.671875 87.044594 2737.561523 87.531113 1042.34729 88.039978 5335.666016 88.076118 1373.066772 96.906624 891.950989 97.028931 3126.692139 98.060516 2938.412109 99.092033 1287.269165 100.076118 181904.703125 100.591789 1516.913574 101.079475 10532.695312 102.055466 4977.428223 104.071106 990.993408 108.044876 4647.17041 108.073944 1132.602783 110.02401 1399.646729 110.060486 1716.806396 112.075958 2837.268311 112.087029 1526.810181 112.11235 8407.901367 112.896042 6732.208496 114.091652 27492.935547 114.893349 5567.293945 115.087036 5590.480957 116.070847 19348.900391 116.488823 923.347168 117.102478 31975.697266 118.046249 1251.549072 118.105522 1988.429321 119.019272 982.316101 119.030319 3990.51709 120.003426 2790.232178 120.594856 1185.018311 121.786583 874.551453 124.036827 1095.88501 124.075363 879.248474 126.055077 11066.232422 126.091515 13256.788086 126.102684 1115.321411 127.086662 3406.686279 128.036285 974.96759 128.070663 1702.946167 129.014435 1679.747925 129.102386 13029.022461 130.050034 11223.549805 130.086349 29882.1875 130.097778 1894.342285 131.089859 1847.236572 131.118042 4286.213379 132.111206 1139.896118 133.06102 1201.364502 133.097214 2114.011475 133.597061 1519.321289 142.086426 2299.84375 142.437286 1014.402832 143.117615 1572.540649 144.014069 1967.079712 144.065475 4394.508789 144.113251 15987.174805 144.138412 1329.756836 147.014038 1261.207031 147.025146 12461.545898 147.07637 1556.569458 147.112717 2474.673828 147.173584 1026.088013 148.003952 2794.297607 148.026505 1259.96875 148.06041 4044.428223 154.049942 5410.174316 154.086105 2106.578613 156.029022 1205.799927 156.108063 1326.836182 157.013245 1091.240845 158.092453 3919.961914 161.0522 2423.858887 165.03595 2149.08252 166.703949 1052.867798 170.063232 1803.070679 170.081329 1329.898804 170.165268 2686.88623 171.149185 104029.765625 172.060394 13406.055664 172.071732 1665.674438 172.096954 2395.942627 172.108154 5657.692383 172.116333 937.447571 172.145523 1981.333374 172.152405 13110.200195 172.998947 1233.691406 173.092148 1648.294922 175.118958 3283.526611 183.149658 1154.314941 184.012512 1841.26062 184.137558 949.6026 187.107651 1729.173706 187.957001 1315.78186 188.035172 2939.553955 188.091385 1601.614258 188.111145 2153.657959 188.128082 13576.322266 188.175735 108787.828125 189.003799 1962.254272 189.017578 971.350403 189.037125 3009.066895 189.06485 1239.185547 189.073334 31024.757812 189.123749 3576.293457 189.134705 29823.488281 189.159683 7744.009766 189.179199 11575.813477 190.070297 2127.450195 190.107437 3605.966064 190.143677 3487.257324 209.092041 1215.875732 END IONS BEGIN IONS TITLE=CCMSLIB00016339033 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339033 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339033 SCANS=628 52.155865 1832.744385 52.332611 1736.144653 54.830467 1674.672241 55.055046 25557.691406 56.050152 11023.654297 57.03447 1778.72583 58.065899 81750.359375 60.042686 1757.73938 60.045029 9964.404297 60.056484 12466.944336 60.081554 40054.347656 64.861794 1730.134277 65.662788 1846.733765 67.054955 3682.060547 68.05014 2692.016846 69.034103 2002.808594 70.029617 2594.739502 70.065819 112210.601562 71.06916 6818.768066 72.045029 38935.476562 72.081451 1167274.5 73.078468 2293.562012 73.08477 22653.212891 74.024559 1692.873291 74.060791 3067.270508 75.092354 4871.087891 76.243027 1943.531372 81.034187 8113.450195 82.065758 19638.419922 83.04969 16129.334961 84.045097 11680.557617 84.08136 254971.296875 84.960243 9569.739258 85.02874 2830.268066 85.065506 5829.775391 85.08461 4158.361816 86.060677 7541.275879 86.096985 8200.517578 87.044685 2839.134766 88.076172 46216.507812 94.065582 4656.112305 95.060966 5599.772461 96.081444 6197.03125 97.028915 3807.62915 98.060532 7177.62793 98.096748 3744.323242 99.09211 7081.144531 100.076126 965025.5 101.008804 5805.431641 101.06015 52479.839844 101.072708 3885.258789 101.079201 23941.521484 101.107635 4455.284668 102.055603 2915.201172 102.969917 2346.962158 107.001068 5670.625 109.076347 6568.378906 110.060455 6135.569824 110.071976 2499.391846 110.079506 2509.562744 112.039719 5096.739258 112.075996 24905.662109 112.112366 65317.644531 114.055298 2727.65625 114.091614 199620.125 115.087242 4704.413574 115.095123 5289.37207 116.019562 2835.757812 116.070854 33862.476562 117.074371 7683.445312 117.102501 146228.625 118.034981 2530.612305 118.10598 4383.776855 119.019218 19540.292969 122.071487 2220.694092 123.07917 10961.213867 124.075928 14448.021484 124.112595 4748.866699 125.070908 2931.830322 126.091476 69009.625 127.086884 3370.294434 127.123062 8885.829102 128.07074 155427.265625 128.107361 10830.337891 129.003571 15218.52832 129.065872 38265.523438 129.074585 4933.941895 129.094238 1528.438232 129.102341 97614.078125 129.138718 8753.737305 130.049973 7224.829102 130.086365 135297.75 130.123032 6710.85498 131.018616 2765.628662 131.11792 45024.320312 133.034424 6098.120605 134.029968 2355.125 137.030243 2129.45459 140.052826 3072.611084 140.070618 3025.751221 141.102295 2650.423828 142.035049 4860.068848 142.075272 4266.928223 142.086349 88984.507812 142.122406 15276.367188 143.01886 10364.166016 143.043381 1979.030884 143.090073 5355.315918 143.117874 16001.776367 144.014389 4488.415527 144.06543 2524.141113 144.101761 17226.628906 144.138519 4279.15332 146.081665 2415.416016 146.164932 3976.464844 147.013672 47935.867188 147.112976 18332.595703 151.086029 3577.198486 152.070862 3426.740234 152.090271 2271.574219 152.10672 4870.269043 153.10257 7793.984863 154.087097 4262.868164 154.234497 2260.486816 155.117172 4850.42627 159.014679 2745.626221 160.045502 6238.958008 160.062943 3672.950928 161.028763 13418.205078 162.024414 7959.743164 166.002014 19801.693359 169.096878 6533.57959 170.029678 4789.177734 170.06337 26577.273438 170.081177 16236.319336 170.102524 3381.564697 170.105423 1562.789917 170.117447 81732.109375 170.165588 15399.261719 171.111603 20537.931641 171.14917 605865.1875 172.096634 12412.882812 172.109329 3636.563477 172.153397 22451.703125 178.978653 2564.485596 181.996185 3151.68042 184.012482 110571.789062 187.107239 20545.964844 187.1436 26684.457031 187.180344 4592.151367 188.041245 5048.39209 188.073624 5142.358398 188.091522 98654.242188 188.110641 8550.984375 188.128098 403100.21875 188.175705 547231.0 189.019989 8264.717773 189.101456 3977.218994 189.123749 49005.082031 189.136414 15988.624023 189.159775 48909.242188 189.178741 25892.591797 207.028732 18007.533203 END IONS BEGIN IONS TITLE=CCMSLIB00016339034 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339034 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339034 SCANS=629 50.080387 1062.398315 56.050301 2602.931641 56.96563 5527.987305 57.045544 4782.256348 58.06596 20459.427734 59.536098 819.826538 60.045238 1074.023193 60.056431 8114.45166 60.081596 19317.283203 62.982483 1296.520142 63.180763 1009.9552 65.50753 1240.538452 65.684525 870.43158 70.06588 69573.710938 70.067459 1345.778076 71.069214 2662.498047 72.045082 6282.764648 72.081505 357383.46875 72.085617 2058.251465 73.084877 16901.539062 73.839661 977.002136 74.06073 4166.666504 74.071983 38066.253906 75.024818 962.167297 75.092369 1804.767944 75.315437 931.125305 75.918282 939.356812 79.623413 945.434448 80.391685 1088.3479 80.948425 1821.827637 82.488495 926.249695 82.645195 1032.371826 82.945557 3680.057861 83.022346 1193.936646 84.045029 13536.59668 84.08139 52562.972656 84.96019 1675.250977 85.029259 1157.973877 85.065216 1227.98645 85.08474 2525.207764 86.060577 973.202576 86.097046 1611.712891 87.044479 1560.955444 87.055725 1939.055176 96.75869 910.447876 97.968407 908.066772 98.009361 1682.328247 98.060524 1195.982788 100.06945 1577.03479 100.076164 306226.6875 100.079826 1427.236328 100.591896 2062.094238 101.079491 16819.572266 102.055305 3124.730957 104.306267 1141.191772 108.044815 1618.198975 111.614746 1134.15271 112.087334 5378.098633 112.112427 15839.75293 112.896126 3601.167725 113.115707 1839.773071 114.066284 1543.035645 114.087639 1506.69043 114.09169 53509.101562 114.095856 1532.587036 114.102737 1370.204834 114.893379 6639.977051 115.086952 10646.539062 115.095116 3355.361328 115.653732 1027.944336 116.019547 2001.178833 116.06678 2357.947021 116.070923 45367.417969 117.098381 1686.810547 117.10257 52747.554688 118.105965 1878.238647 119.999557 1929.067749 120.003464 19801.771484 124.037285 2214.46582 126.055038 1714.710327 126.091705 1390.984009 126.102798 3296.114258 127.086655 1271.752075 129.065918 1230.335693 129.102554 6053.262207 129.138931 2146.012451 129.94635 1002.223938 130.050049 3381.734375 130.086456 47048.070312 130.097519 6359.920898 130.122437 1155.49646 131.045334 1080.533813 131.089737 1375.600586 131.118103 13222.255859 133.060684 1014.504395 133.097275 2658.515625 133.597061 2020.410156 134.029785 2275.658936 136.337921 1089.176758 139.041138 990.698914 141.06633 1071.396729 142.086258 1441.01062 143.117966 2817.962402 144.014191 7493.846191 144.113281 32679.533203 144.138702 1111.486816 144.368988 940.746765 145.11647 1436.550903 146.241196 978.432739 147.025238 2966.300293 147.112762 2495.518311 148.004105 4899.047363 148.034454 1097.119507 150.007477 1821.75415 153.020004 915.199646 154.049789 1058.223511 156.028992 2292.09082 158.092361 10981.00293 160.028229 1339.234985 162.007935 1295.246094 162.024963 5780.421875 166.002029 5873.566406 166.011398 2296.637451 168.018295 1085.654053 170.063324 4944.541016 170.091919 1151.113647 170.165085 6396.170898 171.124557 1530.656372 171.149277 193332.984375 172.060471 2976.634766 172.096802 1254.322266 172.108109 15609.378906 172.145798 1559.710449 172.152557 20268.712891 172.999374 3427.793701 180.018021 2694.848633 184.012543 10766.84668 188.035339 1952.806152 188.091949 1838.620728 188.127991 1631.721924 188.175842 196923.0625 189.003815 1475.322144 189.037125 1097.34314 189.073441 25250.394531 189.134689 75749.828125 189.159943 19610.748047 189.168228 1369.056396 189.172974 1796.996094 189.17923 25930.253906 190.025421 1977.925903 190.076996 1698.460083 190.107956 1143.645752 190.138016 2804.271484 190.162842 1260.080811 END IONS BEGIN IONS TITLE=CCMSLIB00016339035 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339035 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339035 SCANS=630 50.080338 1598.36145 56.050365 2057.547852 56.965622 6490.653809 58.065945 13994.197266 60.0453 4726.095215 60.056377 4106.188477 60.081573 7303.893066 69.034302 2593.258301 70.065735 18237.275391 70.627213 1547.105713 72.044952 9532.709961 72.081459 413695.625 73.084755 11281.134766 80.848747 1682.065796 82.065926 2571.558105 84.04483 5261.417969 84.081345 108619.984375 84.96019 42105.261719 84.964928 3134.397705 85.065544 2362.36792 86.06044 2258.894043 88.075981 2096.151367 97.028748 3089.384521 98.060379 3154.638184 98.975716 4491.297852 99.092018 2070.647217 100.076096 369328.875 101.00869 6947.178223 101.059959 1978.985352 101.073288 1873.394775 101.079124 9376.493164 101.107834 3732.508301 102.091652 1893.217896 102.970642 10912.90918 109.07682 1936.058716 112.075844 5863.460449 112.112518 15278.076172 114.066444 3851.217773 114.091576 44423.507812 115.086823 1995.199219 116.019211 3558.034668 116.070671 6123.759766 116.986145 2775.645264 117.102463 55242.035156 119.01918 27839.943359 120.980988 7435.783691 124.075371 2285.015137 126.055191 2448.925049 126.091476 44242.453125 126.766678 1618.782104 128.070755 13884.089844 128.10788 1901.097778 128.985657 2037.645386 129.003296 18648.898438 129.065994 3885.826904 129.102386 78365.539062 130.049759 3544.629639 130.086365 56700.5625 131.018768 4294.10791 131.117828 7757.685059 133.0345 2146.930664 134.996567 4329.874512 137.029831 4055.590332 140.06926 1758.624634 142.034912 6950.092285 142.047745 1645.572998 142.086105 11251.895508 142.122574 1948.167358 143.019073 9822.894531 143.117523 4295.507812 144.014938 4661.540527 144.10199 2928.4104 144.112152 1900.324585 145.014282 1727.872681 147.013809 53205.933594 147.112961 14729.595703 153.102402 5465.804199 159.013824 3297.410156 160.045471 7343.041016 160.062973 2081.01001 161.029617 9601.288086 161.51889 1591.963745 162.023941 8117.384277 166.001923 3339.777588 170.030106 5810.981445 170.063324 15961.897461 170.080597 4855.123047 170.117172 4571.770996 170.16478 3867.741699 171.112946 4349.320312 171.149124 181544.25 172.096375 5307.223145 172.153351 10585.361328 184.01268 18648.123047 184.045624 3243.824219 187.107101 3728.497314 187.143951 2545.860107 187.181259 1899.506592 188.040512 3660.793945 188.090759 14512.889648 188.111191 2234.915527 188.127945 19093.787109 188.175644 155638.46875 189.022919 4140.22998 189.03743 3022.718262 189.087219 1920.666748 189.122116 25147.925781 189.138336 3171.13623 189.159439 16619.839844 189.178848 8420.635742 197.503036 3840.109131 206.966187 3135.078369 207.000916 1882.190186 END IONS BEGIN IONS TITLE=CCMSLIB00016339036 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339036 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339036 SCANS=631 55.054909 1094.27124 56.965263 1200.061768 58.065575 14314.895508 60.044861 1974.412231 60.081184 4957.703125 70.06546 8823.053711 70.601669 990.272461 72.044594 9850.834961 72.081017 318114.21875 73.084366 7752.789062 82.065147 2181.44458 83.049438 1232.341064 84.04451 1798.109253 84.080856 43828.640625 84.959709 21916.300781 85.028748 1302.223267 86.060204 4489.791504 86.096558 1140.387207 88.075592 1308.610352 95.060341 1487.191528 95.831833 840.376221 98.059784 1851.900513 98.975197 1201.838867 99.091187 1003.649109 100.075623 272551.96875 101.008347 6727.163574 101.059677 1791.77002 101.079163 5851.322754 102.970345 4697.382324 104.107132 1186.257935 110.060234 1088.389282 112.075401 4233.739746 112.111992 11702.53418 114.066139 17861.378906 114.091293 35115.433594 116.07032 1917.404663 117.10215 41188.792969 119.019005 12802.888672 124.075928 4482.297363 126.091148 9541.037109 128.070526 37636.394531 128.107071 1654.010742 129.00322 15535.236328 129.074402 1223.186401 129.10199 20784.628906 130.086212 15937.702148 131.117935 6832.989258 142.086334 21147.792969 142.121674 1897.84021 143.018356 7932.13916 143.117279 1284.740723 147.013855 28862.515625 147.112762 1947.377441 151.086487 1096.703003 159.014801 1272.352295 160.073578 1113.542358 161.029419 4036.647705 166.001755 18872.386719 170.07988 2678.865967 170.093307 1852.709839 170.117554 4459.962891 170.165298 2189.952637 171.149155 143753.46875 172.096527 1748.448853 172.152817 6031.505859 177.023895 1369.69873 181.996582 1684.694458 184.012344 58458.355469 187.108002 5079.641602 187.144135 6638.878906 187.181717 1414.085327 188.038879 1194.795044 188.068008 2193.139648 188.07457 1781.806641 188.09024 20699.564453 188.101868 3828.061035 188.106537 3080.063721 188.128448 21577.359375 188.175583 128175.671875 189.01886 2499.349365 189.070007 1199.806396 189.100372 1899.325806 189.122772 9067.887695 189.159683 6020.712891 189.178787 7088.743164 207.02858 2252.916504 END IONS BEGIN IONS TITLE=CCMSLIB00016339037 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339037 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339037 SCANS=632 60.008163 703.806396 68.196045 867.2854 68.84388 802.891785 72.081139 14723.799805 72.084488 962.624268 84.081078 2272.030762 92.761948 1056.108398 99.346695 811.740112 100.075737 11441.975586 104.505898 952.205933 104.837181 916.077637 105.020569 898.680786 112.112617 842.69928 114.091888 2041.050659 117.102501 1863.714478 127.363335 1006.356628 128.070862 3361.737549 129.102188 1247.464111 130.086456 1354.150146 142.087006 1645.559204 142.123505 3285.174805 146.060364 976.353455 170.996918 1384.331909 171.149368 7772.210938 188.03331 1756.114136 188.056046 1403.591797 188.128738 2004.509521 188.175247 9201.805664 189.007736 5789.991211 207.018188 1262.680542 END IONS BEGIN IONS TITLE=CCMSLIB00016339038 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339038 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339038 SCANS=633 55.054775 8953.007812 56.739037 1005.615906 58.065605 43319.792969 58.152027 945.80072 60.044884 1467.571167 60.055824 1230.791382 60.081207 28695.287109 60.958202 1269.930908 64.802322 1211.203491 67.054611 2083.989502 70.06543 31646.734375 71.068893 1545.906494 72.044624 18484.759766 72.081062 913911.8125 73.084396 15611.941406 73.592422 1175.26062 74.071701 1983.216919 75.092033 1744.841064 82.065338 1124.875977 84.044334 6453.645508 84.080894 134351.671875 85.064514 999.865173 85.084137 1465.02832 86.06002 1987.148682 86.096504 32539.363281 95.060364 4467.247559 99.091385 2023.143677 100.075699 632904.25 101.059578 2076.54126 101.078751 17926.236328 107.060555 2188.607422 109.076134 8596.760742 110.079086 1828.443604 112.075668 8861.036133 112.112061 40808.40625 112.895737 77533.765625 112.903656 2552.825684 114.091354 131980.125 114.893135 84917.164062 114.951416 1137.107056 116.070435 11897.6875 117.102242 98243.125 118.086182 6524.422852 118.105476 1452.781128 122.059402 1616.665039 123.092194 1915.060181 124.036896 5220.924805 125.070488 1549.863892 126.091331 41101.460938 127.122711 2453.05127 128.070816 1957.289062 128.106873 2101.520508 129.102371 27731.101562 129.138565 5742.994629 130.049637 2666.944336 130.086273 89423.570312 131.117844 30376.417969 131.126541 1891.207642 139.086609 3011.354248 143.117905 12062.473633 144.064941 1798.789551 144.102463 1464.384521 144.113159 2476.260254 147.112732 7303.130371 149.863754 1201.971313 151.086243 6265.04248 153.102402 1927.964844 154.122147 1638.991821 169.097 6460.099609 170.102081 3220.706543 170.11763 8552.989258 170.165375 10707.426758 171.11264 7928.52832 171.149246 426593.3125 172.096771 7496.165527 172.153091 18995.708984 187.058304 5427.32959 187.09549 1366.824829 187.107727 36795.449219 187.143799 5412.711426 188.035263 5751.898438 188.110672 12752.130859 188.128387 23429.335938 188.175766 419459.8125 189.105499 2522.801758 189.122391 29700.021484 189.159744 37160.660156 189.178757 17617.861328 END IONS BEGIN IONS TITLE=CCMSLIB00016339039 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339039 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339039 SCANS=634 55.055004 4889.832031 56.050205 2355.220703 56.965569 11009.167969 57.034271 2880.853027 58.065865 42438.429688 60.045158 7494.251953 60.056328 6965.870605 60.081547 6397.104004 69.034317 2016.688477 70.065834 22274.072266 70.278984 1499.768433 71.068954 1848.909302 72.045097 23681.648438 72.081429 835119.0 73.028984 1944.569336 73.084763 18299.419922 74.060738 3969.532959 75.092407 2147.378174 82.065666 6634.119629 83.049789 4485.095215 84.044846 5457.635254 84.081322 149355.46875 84.960213 139849.421875 85.065369 5210.098145 86.060432 5124.813965 86.096634 2602.85791 88.07618 7972.292969 94.065384 2084.689941 96.081375 3852.14624 98.060211 2815.068115 98.096703 4092.173096 98.975327 11302.526367 99.091759 2995.612793 100.076065 709991.6875 101.008461 2753.02832 101.059914 7047.844238 101.072983 3197.690674 101.079422 23099.21875 101.107681 2204.391602 102.055016 2287.926025 102.091896 2023.48877 102.97065 31810.429688 104.107269 3547.665039 105.003426 2537.641846 107.001183 3841.349121 110.975433 2010.364136 111.044342 1967.303955 112.076134 9528.5 112.11232 41339.667969 113.115677 2419.104004 114.054848 4057.706299 114.06646 4300.383789 114.091537 141566.828125 115.095085 4046.681152 116.019485 3525.775146 116.070747 15720.822266 116.986023 10017.572266 117.073959 2354.414795 117.102432 102521.539062 118.106049 2541.091553 119.019058 14542.730469 120.980995 19480.0 124.075668 3122.896729 125.011292 2021.276855 125.071426 2633.826904 125.986778 2180.70874 126.091393 65072.566406 127.123093 4139.559082 128.070648 34247.632812 128.081406 5506.814941 128.107071 5616.409668 128.986328 4887.86084 129.003525 6935.898926 129.065704 2719.718994 129.102295 77623.75 129.138824 4377.467773 130.04985 5829.300293 130.086304 60041.441406 130.122543 5652.416504 131.001297 1886.448853 131.117935 24718.134766 134.029816 3239.648193 134.996445 10469.893555 137.028229 1929.973633 142.034821 4933.339844 142.086258 18716.714844 143.018845 4343.352051 143.117767 9130.050781 144.014481 4945.635254 144.065491 5425.538086 144.102448 1998.730469 144.113068 5013.595703 146.997131 8877.061523 147.013794 27248.886719 147.112747 14817.868164 152.106537 2638.432617 152.118179 2906.650146 153.102112 4156.321289 158.012482 3650.118896 160.045517 7519.76709 160.063065 2201.773682 161.02916 6157.73877 162.024445 8528.305664 166.002136 5565.660156 170.029724 4108.041992 170.063553 3333.165771 170.080917 10199.154297 170.11705 12155.641602 170.165375 9547.380859 171.024796 10030.506836 171.112534 6801.171387 171.149094 406899.0 172.09613 5139.861816 172.152802 22817.443359 177.00766 3299.066895 178.933777 2456.535889 184.012619 26612.253906 186.065338 3969.873291 187.10788 3960.715088 187.143188 11445.039062 188.006775 2532.285156 188.022751 3242.778076 188.039597 5194.580078 188.056396 3231.833008 188.090347 25679.6875 188.101334 4078.446533 188.129013 17847.287109 188.175613 373839.5 188.991196 6909.25 189.035553 23735.658203 189.05986 2798.693848 189.087646 4262.330566 189.124512 32386.691406 189.159531 32399.519531 189.178238 22509.755859 197.50296 6225.481445 198.002136 2902.606934 206.050232 2881.455322 206.068039 2658.848145 206.96608 3367.819824 207.000351 11732.330078 207.015869 1890.811035 END IONS BEGIN IONS TITLE=CCMSLIB00016339040 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339040 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339040 SCANS=635 55.01836 1774.021362 55.054729 21374.294922 55.217316 1065.439819 55.338009 1120.411011 56.049953 24306.644531 56.96516 1983.275146 57.034065 1532.014893 58.065594 58416.238281 59.108948 1149.877441 60.04488 16152.211914 60.056084 10231.867188 60.081245 222163.03125 61.040146 1340.878418 62.982258 2302.848877 64.581444 1110.949707 67.054489 9399.359375 68.049774 1779.298584 69.03376 5645.820801 69.070213 23949.873047 70.029236 5605.653809 70.065468 274003.875 71.049431 1392.488525 71.068916 14398.832031 72.044708 27372.453125 72.081085 1476125.0 73.028633 1768.248169 73.07798 6429.199707 73.084381 57098.542969 74.023941 7249.158691 74.06028 16496.154297 75.091888 1439.674316 76.039558 8257.666016 81.033707 3222.337158 81.070114 1845.900269 82.065277 19645.902344 83.049522 3165.893555 83.060341 5577.994629 83.073151 1828.666626 83.085663 1507.897461 84.044556 64680.6875 84.080933 831271.75 84.959816 1933.340942 85.028526 7370.355957 85.04789 2109.469971 85.064911 10181.651367 85.084206 13832.364258 86.06012 17497.001953 86.096527 161005.5625 87.044197 7920.295898 87.055351 2513.931641 87.100006 8528.246094 88.03965 10066.243164 88.075768 2413.948242 90.055298 2903.110596 91.070076 1216.823608 91.413116 1288.955566 94.065491 3059.351074 95.060463 5076.571777 95.541229 1315.003418 96.044449 1660.01001 96.080856 8182.30127 97.039429 1412.637207 97.070793 1333.018799 98.023827 2810.834229 98.059998 17644.097656 98.09655 7751.945801 99.026085 1746.798584 99.044075 2073.674316 99.09156 2271.56543 100.075714 974379.3125 101.0597 2408.067627 101.071762 6626.509277 101.078972 57209.472656 101.107368 14449.919922 102.054985 7640.994629 102.061501 1597.1427 102.091522 6318.097656 104.052856 2038.829102 104.106972 27332.699219 105.110168 2140.226807 110.023888 6527.783203 110.060402 2822.0896 110.071404 3211.996826 110.096817 2229.234863 110.594345 13548.912109 111.044495 2458.598389 111.055023 2173.194824 112.039238 12144.094727 112.068474 2135.61792 112.075737 42625.28125 112.087166 2214.265137 112.112038 34510.707031 113.059891 1847.432983 113.107307 6178.27002 113.115211 4575.834473 114.055412 9417.84668 114.091377 216270.734375 115.063148 1397.497314 115.086899 2717.624268 115.094742 5688.674316 116.04731 1539.804688 116.070694 15201.908203 116.951744 2008.706787 117.102249 170852.453125 118.026558 11246.404297 118.078468 1866.29248 118.086365 34158.082031 118.10508 9358.707031 118.590919 1413.045898 119.018547 1539.910156 119.975014 2954.485596 120.003075 7306.24707 122.071793 2533.957275 124.038261 6194.23877 124.075943 15802.357422 125.021103 5037.368164 125.070877 1904.82959 125.107567 1809.899536 126.05513 5694.339844 126.091331 148560.34375 127.087189 2051.375977 127.123024 35399.558594 128.070633 183306.171875 128.107025 11890.712891 128.126923 1982.710938 129.065872 58069.476562 129.074402 12673.34375 129.102219 319091.1875 129.138641 7285.420898 130.049896 18952.652344 130.086273 619493.125 130.122421 16279.316406 131.089767 7288.273438 131.117844 22691.210938 132.589371 1420.103027 135.576294 1653.590454 139.086914 1309.269897 140.052963 10575.078125 140.071045 1747.677856 141.065659 2631.928467 141.102325 14841.935547 141.576157 2074.386963 142.034912 2170.855713 142.050629 2065.286377 142.086334 131153.234375 142.122711 2286.273926 143.080353 2529.942139 143.090897 11559.243164 143.117767 31447.896484 143.604553 2411.921875 144.013947 6337.245117 144.066833 2091.906494 144.078125 15269.549805 144.101746 18235.896484 144.138229 13327.492188 145.073486 5188.243652 146.029877 1654.00293 146.164871 1931.234497 147.013763 1469.45752 147.112885 107260.773438 148.004013 2851.317627 148.060593 2664.968506 148.116348 2797.834961 152.070251 2510.624512 152.107071 1793.671143 153.102234 18011.957031 154.086349 6991.278809 155.081665 1918.754272 155.117798 7098.543945 156.111481 1471.919312 157.098709 1979.565308 158.095383 3021.875732 159.112686 1415.834717 162.025085 7256.058105 166.001846 33283.207031 166.08667 7657.018066 169.046661 1893.2854 169.096756 2844.36377 169.109406 1669.86853 170.048798 2421.464355 170.063492 75284.9375 170.081039 32408.490234 170.117523 46126.492188 170.166122 9496.269531 171.066071 7645.063477 171.110855 14950.80957 171.149246 534273.875 172.096786 62587.433594 172.107849 2853.87915 172.13295 1550.692139 172.153305 55119.984375 175.11882 3084.319336 181.096069 1742.005737 181.996948 2495.295898 183.112488 10201.18457 184.012543 89447.859375 187.057678 108959.804688 187.107239 51921.308594 187.143845 93187.40625 188.036438 3227.605957 188.060944 8598.62207 188.07431 14055.59375 188.091293 106220.15625 188.109924 7110.901367 188.127563 40190.742188 188.175735 469070.34375 189.018311 10061.814453 189.073425 310223.0 189.09938 10940.805664 189.122772 127712.765625 189.159836 356639.53125 189.178665 57442.601562 207.027847 9344.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016339041 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339041 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339041 SCANS=636 55.054783 18268.058594 56.049908 7445.391113 56.965206 6838.808105 58.065639 51011.820312 59.049652 1220.544067 59.504978 1111.793945 60.044865 17095.974609 60.056057 3092.28833 60.081261 39006.847656 60.260178 1556.830566 67.05452 7574.978027 68.050003 1522.823486 69.033829 1602.792114 69.070251 2529.489258 70.065475 75242.257812 71.0401 1150.520874 71.06852 1968.423828 72.044678 28884.033203 72.0811 1040926.9375 73.078163 1960.174683 73.084419 18577.144531 74.024025 2135.183594 74.071579 2672.486816 81.033638 1369.641113 82.065346 15950.77832 83.049355 14799.373047 84.044495 11437.633789 84.080917 548745.375 84.959908 14354.524414 85.028618 1404.303101 85.065033 11571.990234 85.083832 2343.755127 86.060097 7828.986328 86.096466 8145.341797 88.075699 39161.269531 94.065285 1605.925049 96.081001 5734.339355 97.028221 2097.940674 98.060165 5471.844238 98.096375 2758.505615 98.975502 2077.333496 99.091461 2015.294678 100.075714 977109.8125 101.00824 6260.825195 101.059746 44954.746094 101.078964 21965.460938 101.107475 14058.890625 102.091454 6252.033691 102.970528 1625.480713 110.060188 5715.947266 111.044075 4751.621094 111.092323 1654.201294 112.075752 31543.269531 112.104874 1428.299805 112.112129 43030.214844 113.059814 2104.166992 114.054733 2613.172852 114.0914 163863.421875 115.086426 6635.812012 115.094185 3969.650391 116.070648 16163.104492 116.986382 3149.453857 117.102249 134618.625 118.085838 2669.895508 119.019135 13668.921875 123.079269 18621.546875 124.075775 7465.281738 124.111778 1998.897095 125.070419 1470.416626 126.054733 2016.156006 126.091385 157912.4375 127.122879 8053.660156 128.070618 146234.71875 128.10704 8591.098633 128.986069 2232.062012 129.003311 13707.769531 129.065689 12206.086914 129.074661 5570.760742 129.102249 365351.6875 130.016968 1328.389404 130.050079 13025.100586 130.086319 251863.265625 131.117737 23982.902344 133.034805 2518.507324 133.060165 1501.115479 134.029709 2355.407471 134.047852 1700.761719 137.805862 1258.494263 139.087555 1656.484863 141.101578 1460.915161 142.034882 16193.759766 142.049789 1400.996826 142.086395 80309.453125 142.123032 17903.392578 143.018921 8722.763672 143.090012 1770.934204 143.118057 12267.378906 144.01442 3163.874023 144.065002 1976.866577 144.102417 12444.513672 144.112808 2187.625488 146.01239 1902.416382 146.081406 2157.94751 146.996231 2126.056152 147.013916 26622.154297 147.112808 64516.839844 152.019974 1234.040039 152.070358 1755.800903 152.106842 2020.667236 153.102386 23987.476562 154.086151 6338.23291 159.014511 1628.281738 160.045181 8293.001953 161.029449 2882.397949 164.992188 1965.857788 165.038437 1966.846191 165.529968 1928.67688 166.001572 12116.561523 170.03009 8307.669922 170.063477 15670.96582 170.080994 11195.272461 170.117645 54785.226562 170.165283 11941.681641 170.990723 2178.802979 171.112076 26559.851562 171.149277 490430.9375 172.096558 27830.505859 172.108673 1628.137573 172.152954 23349.025391 184.012451 46081.320312 187.10817 8181.20459 187.143723 21888.375 188.023239 2791.62915 188.039917 6895.224121 188.091599 71986.117188 188.12825 306046.375 188.175705 426900.8125 189.019165 6533.754883 189.037003 5374.25293 189.072769 2312.850098 189.086426 4180.224121 189.122131 113649.914062 189.159698 60574.195312 189.178772 19801.824219 206.968124 1395.885864 207.028122 5425.287598 END IONS BEGIN IONS TITLE=CCMSLIB00016339042 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339042 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339042 SCANS=637 55.018608 4284.265137 55.055046 44365.410156 56.050259 14942.796875 56.965603 6052.621094 57.034374 2571.686035 57.07048 2532.720703 58.065933 99099.445312 59.050011 5369.453613 60.045219 13945.65918 60.056446 8914.698242 60.081577 52108.738281 67.054939 6210.06543 68.050255 4343.317383 69.034271 2834.107178 69.070541 2649.33374 69.195435 2127.483154 70.029617 2986.864258 70.065842 120907.132812 70.920464 2089.16333 71.049911 3494.379883 71.06926 6699.561523 72.045074 50275.09375 72.081482 1575314.75 73.084778 25858.816406 74.024185 2331.290039 74.060699 9088.112305 74.072052 6132.202637 74.096924 3084.957275 75.092407 4831.506348 80.989494 1993.968018 81.034203 9190.912109 81.045387 2753.269287 81.070457 8443.027344 82.06572 41514.65625 83.049774 30056.070312 83.068909 3051.676025 83.554985 2011.173584 84.04483 14990.921875 84.08139 382286.8125 84.814789 2507.104004 84.960205 8810.334961 85.029015 6753.253418 85.065414 10383.553711 85.084892 5636.350098 86.060638 13190.202148 86.097092 11767.404297 87.044586 3235.64209 88.076256 82367.4375 89.107559 3044.423584 91.285027 2247.526367 94.065971 4394.178223 95.049728 3510.232422 95.06102 5091.199219 96.044769 3719.538574 96.081276 11948.662109 97.0289 4640.927246 98.060654 8998.19043 98.096931 7493.117188 98.975716 3324.91333 99.068649 2535.016602 99.091988 4909.939453 99.16819 2228.775146 100.076164 1381115.0 101.008606 10564.566406 101.060204 95081.59375 101.073196 4300.258301 101.079346 26937.259766 101.107819 5776.037598 102.055397 5768.204102 102.063026 3042.842773 102.091949 4022.702637 103.024574 3004.391846 104.107185 3624.422852 106.065033 2188.623779 107.001137 5678.379395 108.081314 2888.148193 109.076515 4794.299316 110.06044 6203.784668 110.071663 5866.216309 110.079147 3731.605225 110.096771 4972.448242 111.04451 5255.116699 112.039536 4531.879395 112.076019 39110.714844 112.112465 73419.6875 114.055458 4585.447266 114.091682 285510.375 115.086975 8201.841797 115.095009 6032.867188 116.070961 23907.041016 117.102554 190486.1875 119.019226 33724.976562 122.070915 3828.966064 123.079285 35353.246094 124.075813 29996.099609 124.112213 8085.887695 126.054962 6103.168457 126.091522 161092.453125 127.086609 2366.997314 127.123299 11294.327148 127.131157 2538.121094 128.070816 387154.78125 128.107285 22407.955078 129.003448 19011.324219 129.055603 4910.666504 129.065887 25974.888672 129.074402 18176.544922 129.102448 150382.625 129.138733 10522.954102 130.033798 2833.918213 130.049881 10674.227539 130.086395 191884.125 130.122894 5895.666992 131.018921 7331.021973 131.118057 50263.582031 133.034851 8059.742188 134.99762 2662.74292 137.029785 2603.946289 140.070984 3413.379883 141.101898 6971.005371 142.035141 6884.163574 142.050323 3842.730713 142.086365 210475.640625 142.122711 33734.390625 143.019302 18150.509766 143.089554 9800.268555 143.117554 21024.234375 143.126587 3007.593018 144.102188 30805.517578 144.112839 4437.398438 144.138519 4876.391602 146.061203 2916.701904 146.081299 6701.756348 146.164764 3961.080566 147.013794 45487.082031 147.112961 26521.09375 151.086182 3470.289551 152.070526 6021.17627 152.106796 15954.998047 153.065857 5644.327148 153.101929 11394.249023 154.086578 7811.95459 155.11792 9183.620117 159.013947 3182.825928 159.050919 2986.621826 160.045654 6666.44043 160.063843 2978.976318 161.029556 32116.605469 162.024063 4407.826172 164.023102 3672.134521 166.001923 47726.757812 169.097183 7358.858398 170.030563 5961.0 170.064575 19356.144531 170.080154 20238.457031 170.117554 144162.28125 170.16539 23583.074219 171.112854 20275.421875 171.149246 809902.3125 172.09671 21648.228516 172.153351 36140.488281 178.074036 3291.212891 179.039764 2967.956543 181.99675 11883.133789 184.012619 205716.96875 187.106674 19288.216797 187.143631 31803.867188 188.039536 7783.887695 188.073914 8935.611328 188.09166 211032.578125 188.128235 626673.5625 188.175766 722806.3125 189.022629 13294.368164 189.060516 4517.774902 189.10022 9752.931641 189.123795 70115.875 189.135849 17052.505859 189.159714 64430.90625 189.178772 34972.109375 207.02861 20540.216797 END IONS BEGIN IONS TITLE=CCMSLIB00016339043 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339043 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339043 SCANS=638 55.054821 5616.90332 56.049908 17359.591797 58.065624 40888.566406 60.044865 7146.28418 60.056087 5266.46875 60.081234 54426.617188 60.084206 2212.470947 65.421387 1197.827637 67.054436 1859.068115 68.049812 2140.95459 69.07029 4705.00293 70.065475 45871.898438 71.068932 5759.863281 72.044678 15138.155273 72.0811 749460.8125 73.084366 13682.757812 74.060318 25941.947266 74.071983 1840.413452 80.700714 1201.519897 82.065392 1743.02356 83.060577 1605.28833 84.044556 29990.654297 84.080933 261165.734375 85.06501 5386.554199 85.084419 2741.602539 86.060165 13400.813477 86.096512 20598.822266 88.039345 2811.204834 94.930183 1286.040894 95.060486 4684.358887 98.060081 29154.441406 98.096977 1297.081543 99.055794 1329.496704 99.091873 1429.810791 100.075722 604740.8125 101.078987 13942.080078 101.107338 5186.005371 102.054955 8940.198242 102.091476 3113.02124 104.106995 7290.706055 109.076416 1121.987549 110.059868 1678.270142 112.039368 2133.136719 112.075798 16223.521484 112.08725 1834.279053 112.112244 25224.675781 113.059669 1225.980225 114.066254 50949.214844 114.091408 80252.273438 115.086563 1231.501953 116.070938 8709.831055 117.102303 93293.0625 118.086082 1522.211914 119.018471 1135.346558 120.003105 2936.178223 124.075813 5022.941895 126.09137 51127.304688 127.122917 7390.413574 128.070663 42745.011719 128.080643 2321.491211 128.106949 2568.319336 129.065887 23835.228516 129.074829 2483.629639 129.102295 104114.625 129.139404 4701.106934 130.050018 7110.967285 130.086334 166493.3125 130.122787 2639.887207 131.08989 2634.401855 131.118057 9064.65625 132.06572 1443.875854 134.02951 1729.797119 139.086227 1530.731445 140.052933 2040.987793 141.102066 2373.64917 142.086502 27194.373047 142.096863 3041.934326 142.121414 1192.279541 143.117859 14419.974609 144.014069 8140.760254 144.065598 133129.15625 144.13855 2426.228516 147.014236 2070.806396 147.076279 2295.071777 147.112869 37611.242188 148.003922 29094.025391 148.059555 1498.074097 152.070465 1562.614014 153.102737 5456.192383 155.118042 2133.178955 156.077103 1845.622681 158.092194 4761.680664 161.573578 1562.619385 162.024857 8312.999023 163.987259 5118.146484 166.001984 73601.320312 169.097794 2112.708984 169.986053 6790.465332 170.049744 2565.770996 170.063705 46336.414062 170.079544 3561.030029 170.092911 6926.168945 170.11702 9149.77832 170.165253 8345.963867 171.111542 10698.585938 171.149323 301059.53125 172.072128 1774.481201 172.09639 9960.447266 172.109665 1556.078613 172.153549 12902.851562 173.127899 1319.650269 175.119125 19976.853516 181.99675 11940.935547 182.12944 1488.5448 183.112869 5397.799805 184.012589 311057.53125 187.10791 11434.961914 187.1436 13043.633789 187.180176 1792.158081 187.956604 5799.318359 188.03717 2334.363281 188.073181 6686.932129 188.091232 19758.951172 188.105515 13890.287109 188.128677 7119.94043 188.175812 239660.515625 189.018005 18718.925781 189.073242 4088.461914 189.098328 5194.220703 189.123245 72467.90625 189.159958 85975.40625 189.178665 12071.924805 202.022018 2312.981445 207.028839 32017.267578 END IONS BEGIN IONS TITLE=CCMSLIB00016339044 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339044 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339044 SCANS=639 75.092186 3603.244873 81.070099 2082.719971 82.06546 5204.517578 84.080994 36807.582031 100.075806 215565.9375 105.318382 2417.300537 110.059845 2234.303223 112.112236 86295.867188 113.963776 4371.558594 114.091507 326929.6875 117.102379 36698.011719 119.016098 2811.95752 126.091377 11595.476562 128.070816 18190.798828 129.138565 12084.013672 130.122757 3475.066895 131.118057 69938.859375 142.068649 5301.134277 142.086411 26260.71875 143.081863 7216.702637 143.118393 16569.332031 146.081406 3940.541992 156.065659 3876.542725 170.165405 16809.744141 171.149399 675505.6875 188.054489 8655.394531 188.073669 5955.847168 188.089844 14102.405273 188.130951 13936.910156 188.175964 880584.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016339045 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339045 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339045 SCANS=640 56.050003 1618.495239 57.453636 1035.968628 57.515003 986.109192 58.063465 738.02179 58.065647 11052.359375 60.081207 11467.869141 61.028931 1241.271851 68.04982 888.902649 70.065392 10817.878906 72.044655 3944.294189 72.081078 104400.992188 73.084518 2115.246826 73.734894 1028.153198 74.060333 1949.397461 74.071388 2471.080811 81.033653 1250.65918 82.065254 1420.183838 84.044449 1267.843262 84.080925 56725.78125 85.084465 924.606628 86.060249 6165.777344 88.075851 936.517151 97.028404 18823.882812 98.060272 7954.098145 98.277664 926.782654 99.044075 1400.988892 100.075706 88838.898438 101.008095 8219.793945 101.079071 1517.718628 109.076134 1288.390991 110.059875 1649.461426 112.075859 1152.838745 112.112091 9225.532227 114.066299 8208.161133 114.091309 22900.273438 116.070587 4829.754395 116.986206 1084.96228 117.102249 11965.46582 119.019058 14749.338867 124.075172 1940.795166 126.055244 10303.713867 126.091354 10966.704102 127.123055 1084.862549 128.070801 16874.398438 128.1064 1502.482788 129.003235 22387.013672 129.102127 17783.408203 130.086334 32658.535156 131.01889 1120.422119 131.117935 4029.321777 136.987595 1070.537109 137.029541 1265.230103 140.070679 7165.702637 142.034378 1556.373657 142.086304 10442.287109 143.019135 8898.024414 143.118164 1804.7323 144.112854 2235.528076 147.013794 40699.035156 147.112961 1893.177124 152.070023 3308.994629 158.080948 5174.676758 158.09285 1743.464355 159.013885 2021.451538 160.044968 1363.644409 161.029465 7131.460938 166.002243 10201.232422 169.097153 1014.000061 170.028748 1937.398071 170.0811 5099.537598 170.118042 1412.506836 171.149261 69430.476562 172.152649 1805.866333 181.996567 1258.939453 184.012421 33192.132812 187.107864 5859.219727 187.14418 2328.784424 188.039764 1195.469971 188.091446 22075.511719 188.105331 1481.749634 188.129013 9373.296875 188.175781 66844.484375 189.022766 1427.258789 189.03981 1220.103027 189.072968 1400.254272 189.101059 1363.720459 189.123001 6511.012207 189.135559 6417.104004 189.159912 10866.216797 189.178772 4008.376709 207.029282 2048.933838 END IONS BEGIN IONS TITLE=CCMSLIB00016339046 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339046 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339046 SCANS=641 55.018349 3284.585938 55.03231 1189.327393 55.054741 13675.548828 55.056938 1148.418701 56.049976 20064.746094 56.965336 7401.822266 57.03405 9663.551758 58.065601 49306.90625 58.998264 1486.161377 59.049717 1811.542603 59.060745 1548.286621 59.069042 1352.332031 60.044827 43089.546875 60.056107 10113.5 60.081234 59365.792969 61.028812 7742.390625 61.040077 1566.304443 67.05442 4327.514648 68.049896 11603.079102 69.033859 27516.962891 69.070259 7908.162109 70.029144 9779.21875 70.06543 100596.3125 70.069336 3235.462402 70.664833 1273.966187 71.049431 7570.377441 71.06884 2957.756836 72.044632 36578.945312 72.08107 896111.3125 73.028687 14815.202148 73.064857 2148.417236 73.078194 3155.748291 73.084358 34488.488281 74.023956 8620.004883 74.060249 21405.164062 74.071465 2498.495361 76.039589 3013.160645 76.076012 2967.137939 77.539871 1361.66626 80.049675 7449.054199 81.033676 12073.889648 81.395149 1346.092163 82.028885 1522.116333 82.0653 32454.214844 83.04924 19667.253906 83.060631 7445.466797 84.040543 1719.290283 84.044525 81620.757812 84.080902 517716.8125 84.802376 1345.587402 84.959724 8626.938477 85.028549 19209.572266 85.03994 1517.905762 85.047798 2190.705566 85.06488 7663.44873 85.084244 13444.776367 86.06015 90013.375 86.096527 72088.703125 87.04406 7914.309082 87.055275 6014.354492 88.0214 1887.357178 88.039375 10820.478516 88.075699 6020.669434 89.107391 5712.128418 90.054878 6699.398926 94.065331 11849.15918 95.049118 2695.69458 95.060524 15089.261719 96.044388 8485.279297 96.080841 10867.439453 97.028618 12158.806641 97.075943 2427.955566 98.008774 5202.025391 98.023407 5857.843262 98.060059 19808.533203 98.096375 6401.177734 98.975517 2691.990723 99.044159 3018.576172 99.055237 6098.971191 99.062096 1473.951172 99.068275 2620.684326 99.091866 3084.580078 100.024338 8205.938477 100.039322 13980.206055 100.075699 701311.375 101.008369 8057.424805 101.024437 1345.269653 101.059822 2930.005127 101.071487 7407.144043 101.07914 40047.707031 101.107544 7243.865723 102.055008 21935.398438 102.091454 5891.021973 103.023956 1708.801392 103.122993 5484.740723 104.107025 21229.992188 105.003265 2784.244141 106.064926 1697.468262 106.533432 1301.334961 107.00103 1448.972046 108.044273 2122.318359 109.028526 2752.980469 109.076126 27688.904297 110.023254 2333.595459 110.060074 16055.917969 110.071327 5163.916504 110.096382 5472.320801 110.594116 8836.319336 111.044037 27715.986328 111.055679 3114.729492 111.09153 2126.493896 112.039192 9202.375 112.075661 54616.257812 112.086983 6442.344727 112.112129 28443.628906 112.999786 13012.873047 113.007797 3225.554443 113.034164 1589.437622 113.059578 3097.487793 113.070847 6222.370605 113.115135 1643.187012 114.054832 17362.921875 114.066238 117389.75 114.091385 222278.828125 115.050743 2943.268555 115.062767 3132.901611 115.069794 2109.439697 115.086769 8601.675781 115.09449 2548.958984 116.01947 12210.726562 116.033356 1336.685791 116.070717 22968.873047 116.952057 2223.382568 116.985825 2182.057373 117.074074 1412.771362 117.102242 107779.40625 118.034904 7001.116211 118.049835 1512.528076 118.08622 13884.480469 118.105759 2673.654297 118.967834 1567.944092 119.018929 25074.431641 119.975243 2798.462402 122.013496 7231.435059 122.021797 1979.168335 122.06015 1692.765015 123.079193 1758.181274 123.091705 9945.857422 123.565269 1507.675415 124.024452 2439.394287 124.038429 8518.455078 124.075493 21055.962891 124.111969 1523.866089 125.034607 1668.139282 125.060158 2421.020508 125.071213 9250.895508 126.054939 16739.982422 126.091347 221753.625 127.039742 1975.822388 127.05014 3304.577637 127.058922 1966.534546 127.086418 5753.419922 127.123009 61887.40625 128.019836 3094.531982 128.070587 456581.1875 128.107269 17432.111328 128.126465 3229.565674 129.002914 12174.833008 129.028854 2376.75415 129.054688 10676.601562 129.065674 47281.273438 129.074203 33861.621094 129.102219 198177.375 129.138809 6161.855957 130.04985 31405.222656 130.086258 216872.28125 130.122574 24124.857422 131.001389 1565.08667 131.018829 31014.310547 131.089401 1553.536621 131.117981 12858.765625 131.520096 1785.124878 132.018341 2290.072021 132.065491 8227.316406 132.589188 2507.337402 133.034592 8003.484375 134.029739 9191.996094 135.029953 1865.374878 135.576675 2343.400635 135.999786 1908.892212 137.009644 1522.40564 137.019012 9102.053711 137.029053 2557.338135 137.519226 5542.312988 137.533829 1559.891968 138.035568 1725.360352 138.055115 2870.238037 138.091644 1510.440552 138.525101 1452.816772 139.058441 2227.568359 139.086746 12432.759766 140.052841 9825.019531 140.070618 8195.026367 140.106796 2123.732666 140.560699 1599.496094 140.991943 2675.944336 141.065781 9327.201172 141.084595 2374.735596 141.102051 16952.212891 142.034912 26217.935547 142.049927 8341.803711 142.086304 288061.84375 142.122467 7222.758301 143.008423 2250.241943 143.018341 14533.423828 143.044891 1600.839111 143.081161 6886.429199 143.090561 21356.953125 143.117798 33955.519531 144.01413 34971.972656 144.065689 7355.38916 144.076782 5189.30957 144.102005 7253.743652 144.112213 1581.723999 144.138351 5763.181152 145.015549 7246.776367 145.035004 3082.111816 146.030334 8819.467773 146.045135 2880.500977 146.081528 6259.833008 146.995834 1657.994385 147.014267 20873.121094 147.031296 1820.491699 147.07663 11772.87793 147.112793 42113.308594 147.991074 6635.100098 148.00293 1860.197876 148.026642 1884.783691 148.060379 11462.5 149.997131 8050.170898 150.995422 2567.268555 151.049377 2450.97876 151.086563 19552.013672 151.097366 3651.093994 152.053619 2688.04541 152.070435 8073.929199 152.106445 1973.870605 153.054688 1913.470337 153.065948 2648.895508 153.102295 12397.803711 154.086121 18565.865234 154.122787 5161.533691 154.976974 2796.720215 155.01915 10138.283203 155.08168 5771.085938 155.117523 2034.380615 155.996796 8972.548828 156.021637 2161.608154 156.077301 2404.665771 156.497101 2721.85376 156.975128 3018.252441 157.005463 2619.022217 157.045517 1906.519897 157.539261 2764.209961 158.081512 1571.987183 158.093231 3064.770752 158.972366 13965.410156 159.113464 2234.177246 160.045746 10177.362305 160.063263 1771.344727 161.029114 13448.766602 162.024918 34325.636719 162.038574 2100.006104 162.043076 1507.541992 163.004684 5467.651367 163.026123 7818.393555 163.986038 6980.381836 165.005814 6812.937012 165.502686 2520.802734 166.001846 172022.21875 166.085709 2993.52417 166.48587 2991.331299 169.097153 27251.833984 169.108765 7891.471191 169.133392 5338.851562 170.031006 2989.479736 170.063553 127782.5625 170.080887 37441.769531 170.093292 6404.888672 170.117371 80086.125 170.165619 6564.728516 170.99028 5852.500977 171.065521 13820.238281 171.112976 20382.185547 171.124481 12484.642578 171.1492 317736.875 172.071915 5506.992676 172.096756 62483.582031 172.10759 3009.310059 172.132965 7599.770996 172.152588 35877.585938 172.952377 2588.449463 173.02948 6139.02832 175.119019 6233.01123 175.491318 2756.816162 176.983566 5678.067871 177.023148 1776.538574 181.996872 16485.558594 184.012482 492140.84375 186.967529 14697.414062 187.057358 7688.408203 187.071823 7881.244141 187.091751 4959.242676 187.107544 116147.757812 187.143845 165144.3125 188.039261 8853.15918 188.074173 20310.771484 188.091232 249431.828125 188.127365 33229.769531 188.146591 17935.554688 188.175705 287738.65625 189.001312 2864.032715 189.017349 31561.939453 189.086517 18288.882812 189.097809 21699.910156 189.122772 136847.421875 189.159821 262848.65625 189.178543 32462.751953 204.977554 10576.026367 207.028564 48451.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016339047 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339047 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339047 SCANS=642 52.158108 2301.872559 55.054726 61721.0 56.049923 40677.671875 56.965263 4718.669434 57.033951 3838.197266 57.057938 3681.871338 58.065601 256341.359375 59.06892 6499.23877 60.044834 43812.101562 60.056107 54280.519531 60.081219 246894.546875 62.011925 2594.244141 67.054596 14963.207031 68.050011 3145.40332 69.070076 30553.154297 70.029015 4728.981934 70.06546 1523202.125 71.049591 4443.630371 71.062637 5972.843262 71.068741 82855.59375 72.044685 85926.0 72.081062 5406129.5 73.028656 6134.572266 73.047783 2800.786865 73.078049 16679.697266 73.084373 212535.46875 74.023811 3592.51416 74.060234 27997.845703 74.071709 6509.454102 74.09671 2951.166016 75.063889 3227.213379 75.09185 15295.670898 76.039612 11598.880859 81.033653 4367.414062 82.065323 15457.744141 83.049187 3226.251465 84.044472 114158.101562 84.080902 1434534.25 85.028587 4060.884766 85.064903 28880.251953 85.084206 20831.902344 86.060158 16548.863281 86.096504 197309.171875 87.055351 5483.138672 88.039322 13952.34082 90.05484 4616.954102 95.060341 12286.204102 96.080887 4402.188477 97.028221 6369.612793 98.008835 5404.633789 98.023521 3102.150635 98.059998 5532.293457 98.096382 5579.314453 99.091736 23837.083984 100.075699 3607898.5 101.071388 43941.085938 101.079094 195770.125 101.10762 32338.3125 102.055161 16273.044922 102.091278 11647.816406 104.106865 14524.611328 109.076279 29351.375 110.023788 4167.524902 110.060059 11146.280273 110.096558 4819.376953 112.03907 6423.212891 112.075722 67650.875 112.087074 6134.606445 112.112114 197331.21875 112.999886 13750.883789 113.071068 3504.924316 113.10746 4476.728516 113.115669 12661.794922 114.091385 696257.375 115.086655 12954.128906 115.09478 42192.824219 116.019356 31529.546875 116.070618 586268.125 117.074326 38515.175781 117.102242 650033.3125 118.026375 22209.689453 118.086205 116345.070312 118.097351 10477.606445 118.104858 32908.03125 119.018814 5490.927246 121.503647 3244.576172 123.079773 3181.935791 123.091469 6915.866211 124.036987 23750.441406 124.075722 5297.195801 125.071007 3328.422119 126.003952 3373.9104 126.055603 4628.96875 126.091347 263041.0625 127.086189 3392.297363 127.122955 82648.3125 128.070602 77504.578125 128.107147 6752.547852 128.126389 11435.274414 129.003342 17998.027344 129.065872 60628.46875 129.102203 614885.875 129.138519 55346.28125 130.049789 34834.601562 130.086258 915049.625 130.122604 24615.234375 131.090179 4290.647949 131.117905 135441.015625 132.121536 6528.687012 134.029602 22814.667969 135.029572 3354.250244 139.086884 11858.196289 140.052307 10896.189453 141.066299 5301.345215 141.10228 17530.773438 142.04921 4227.449219 142.086273 65369.90625 142.096573 4534.070312 143.019211 5305.010254 143.117889 89848.539062 144.014145 109631.851562 144.102127 4702.851562 144.138382 15230.290039 145.015472 15341.217773 145.028122 4637.59668 146.081421 3932.023682 146.165176 19981.421875 147.013687 21604.201172 147.112808 174689.796875 151.086594 19743.013672 151.097366 8711.907227 152.040817 5633.942871 152.106598 3414.98291 153.066589 3982.371338 153.102112 38408.632812 154.086563 15747.834961 155.019089 4273.338867 155.117737 27342.238281 157.097122 6573.439941 158.030792 3727.201172 158.092804 3795.162354 161.029953 5367.970215 162.024796 108396.382812 163.025879 19709.5 166.001266 29194.896484 166.086166 4915.374512 169.097015 38447.457031 169.109207 9726.457031 170.063461 75968.648438 170.078827 5832.101562 170.117538 105156.515625 170.165436 54872.359375 171.149246 2337187.25 172.096313 56727.511719 172.108124 8226.816406 172.153488 226742.03125 173.02948 4932.365234 175.119202 7039.886719 183.112259 9081.419922 184.012619 89051.421875 187.056717 6467.035156 187.107742 364188.03125 187.143814 220028.46875 188.035065 17745.710938 188.073792 8942.213867 188.090164 45398.976562 188.110413 26742.388672 188.175705 2420259.0 189.018845 5919.080566 189.037506 11676.583008 189.073364 3809.309326 189.100357 11541.725586 189.122269 265284.90625 189.159683 410998.03125 189.178635 276066.4375 204.135742 3865.433594 207.027802 5397.024902 END IONS BEGIN IONS TITLE=CCMSLIB00016339048 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339048 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339048 SCANS=643 51.405201 1111.842285 55.054768 4907.127441 56.050056 8585.055664 56.965336 7214.344727 58.06567 27476.982422 60.044945 5340.749023 60.081318 40983.648438 67.054741 1209.095947 70.029068 1556.611694 70.065514 61205.269531 71.068855 5228.946777 72.044716 11184.547852 72.081154 460304.21875 73.084427 8852.204102 74.060432 4426.503418 81.033859 1136.397339 82.028603 1922.306152 82.065392 4608.584473 84.044441 14889.930664 84.080994 167760.765625 84.959908 17464.289062 85.028847 1822.88562 85.064957 1591.102295 85.760841 1222.473755 86.060257 6482.02832 86.096481 10977.9375 88.039406 2741.296875 95.060417 1378.584717 97.028755 1522.461182 98.060333 4878.975586 98.301605 1086.65979 98.975807 1915.907837 99.055183 1377.933838 99.091827 1391.819458 100.075806 407226.09375 101.00882 9203.767578 101.071289 2380.551025 101.079239 6646.55127 102.054802 1522.493896 102.970345 2456.916504 103.023796 1539.411865 104.107391 1825.736572 107.000328 1050.250732 110.060524 2738.423096 110.975777 1246.75354 112.039558 1559.083008 112.076157 9813.399414 112.087021 1287.485229 112.112305 18291.521484 113.070755 1330.452026 114.091507 79722.53125 116.070816 7289.063965 116.986259 5492.929199 117.102371 56785.570312 118.035118 1712.967285 118.08654 1483.234009 118.346008 1178.556396 119.019096 23799.355469 124.076149 2594.814209 124.112343 1752.572144 126.055351 1779.015625 126.091591 28366.494141 127.123322 1696.57373 128.070679 26127.947266 128.107132 4871.258789 129.003235 18915.578125 129.066208 10318.865234 129.074432 1385.28479 129.102386 37481.804688 130.050201 5635.652832 130.086456 114464.1875 131.019089 2236.762695 131.118057 13647.016602 133.034714 9556.431641 134.996857 2268.584473 140.053009 4825.339844 140.071106 1356.029663 142.034286 1575.597656 142.076096 1988.426147 142.086578 50829.464844 142.097641 1759.960205 142.122635 3942.287598 143.0186 9727.525391 143.045853 1200.204712 143.089706 2180.429443 143.117767 6626.755371 144.066284 1614.734741 144.102036 2019.464722 146.081818 1599.937622 146.996552 2206.354736 147.014038 43114.214844 147.11319 7071.353516 147.990799 1347.322876 149.012634 2256.67627 151.04509 1942.339478 152.020828 1281.311768 153.102478 1404.084351 159.013611 2432.462402 159.112869 1356.782959 160.046921 1717.205933 161.029877 7174.762207 162.024384 1539.380249 163.986603 4704.720215 166.002167 65000.800781 170.030457 1363.234131 170.063705 29446.837891 170.081345 5918.527344 170.117538 5279.834473 170.165146 4575.990723 171.066544 1547.996826 171.149414 214975.625 172.097 7036.439453 172.153137 11697.671875 177.026413 1440.657837 181.997391 7392.755859 184.012741 228666.65625 187.108231 8550.592773 187.144272 7469.979492 188.038193 1294.093628 188.056625 8439.256836 188.075058 1977.007935 188.092056 31021.769531 188.109131 2736.338623 188.12854 11617.521484 188.17601 178864.40625 188.956284 2090.946045 189.018707 8350.169922 189.073822 2805.444336 189.103409 2032.133911 189.123047 16751.03125 189.160233 51019.816406 189.178833 7346.77002 207.029343 15449.162109 END IONS BEGIN IONS TITLE=CCMSLIB00016339049 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339049 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339049 SCANS=644 50.366684 1959.58313 54.380314 1993.414185 55.054775 31440.925781 56.05006 10356.001953 56.965347 13516.716797 57.034088 2569.23999 58.06567 125161.15625 58.090984 2297.801514 60.044937 19017.462891 60.056236 5567.203125 60.081318 28119.511719 60.35984 2108.393799 67.054611 3769.703125 69.033989 4603.030273 70.028717 2085.385986 70.065536 104418.617188 70.069427 4259.719727 71.068787 3259.908936 72.044731 62940.542969 72.081161 2340451.0 73.078156 3384.770264 73.084412 37242.699219 74.06044 3399.643066 74.07177 3148.236084 75.092148 4432.852051 82.065407 21278.443359 83.049583 19492.173828 84.044594 19477.373047 84.081024 498861.90625 84.959961 47332.777344 85.065033 11975.408203 85.084587 2173.345947 86.060257 14489.083984 86.096832 9707.494141 87.044357 3204.237549 88.075844 61401.386719 94.065231 3167.658936 96.08094 3336.35498 97.991463 3132.397461 98.060364 4081.244629 98.096397 3581.866699 98.975456 12371.621094 99.091881 12739.973633 100.02433 4249.702148 100.075821 1988188.25 101.008614 13314.280273 101.059868 55378.085938 101.079079 46723.816406 101.107246 12524.302734 102.054893 8989.773438 102.091377 2603.428955 102.97049 2875.260742 107.000763 3752.819092 109.076073 3029.367188 110.060295 5407.247559 110.096756 2673.526367 111.044327 10686.324219 112.039284 3248.789795 112.075897 35602.546875 112.112228 103584.445312 112.548279 2428.011719 114.054558 3355.539307 114.091499 297805.375 115.094948 5149.956543 116.070709 31236.46875 116.986023 3550.348389 117.102386 294585.71875 118.105576 5368.470215 119.019127 27349.716797 121.504082 3526.2229 123.079079 22613.1875 124.024124 3371.199707 124.075798 15110.854492 124.112022 5329.446289 125.070885 3341.116211 126.09153 148229.25 127.12307 9387.333984 128.07074 220527.140625 128.10701 14186.572266 128.1259 3353.111084 128.986115 3964.850586 129.003265 38400.949219 129.06572 13000.429688 129.074249 8634.608398 129.102356 347847.21875 129.138763 12052.261719 130.050247 15670.963867 130.086426 242309.921875 130.123184 3709.089844 131.118134 66960.929688 134.029953 2683.136719 141.1026 2708.731689 142.035172 20184.488281 142.086426 108478.054688 142.122681 23221.447266 143.019485 21329.398438 143.09053 2968.733887 143.117905 26777.697266 144.015182 3154.852295 144.102142 17228.548828 144.111862 2844.989746 146.012344 2589.20874 146.081497 8822.078125 146.99617 4042.694824 147.01413 62617.898438 147.113022 63934.273438 147.990829 4664.21875 152.070053 4560.075195 152.10672 3822.912109 153.102402 19720.949219 154.086639 3155.539551 160.045685 8775.067383 161.029907 11139.46875 162.024323 4201.460449 163.986145 12378.039062 164.022369 3614.571045 164.991608 3522.817383 166.002136 201451.515625 170.030426 9713.393555 170.063705 20546.181641 170.080902 15413.701172 170.117828 90407.03125 170.165192 22179.880859 171.111176 29573.265625 171.149399 1076252.375 172.096954 25172.261719 172.153244 51507.15625 174.044052 4349.432617 178.037933 4543.90918 181.996384 20985.492188 184.012711 616422.375 187.107605 18281.001953 187.144089 23914.992188 188.022781 10779.609375 188.03978 10241.901367 188.076965 4086.139404 188.091736 118494.25 188.128433 411665.5625 188.175949 976465.3125 189.018127 26143.792969 189.040741 4103.223145 189.07251 4375.041016 189.122803 123310.875 189.159805 61385.03125 189.178802 44982.738281 198.004761 2677.00293 202.023254 4286.880859 206.034134 4097.373047 206.05159 2642.076416 206.966583 3265.820801 207.028961 52975.800781 END IONS BEGIN IONS TITLE=CCMSLIB00016339050 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339050 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339050 SCANS=645 52.385231 4952.658203 55.054913 39290.464844 56.05014 22856.691406 57.04546 11316.767578 58.065838 72253.867188 60.044918 6605.46582 60.056438 10896.400391 60.081451 222612.171875 62.060612 8335.453125 67.054886 8312.458008 70.065704 380921.25 70.431686 31369.15625 71.069069 8830.669922 72.04496 48725.601562 72.081329 1833637.375 73.084694 72942.734375 74.071838 78196.742188 84.044762 26708.130859 84.081207 891671.5 85.013832 6176.728516 85.0289 43212.460938 85.065216 13386.19043 85.084595 13751.275391 86.096741 80574.625 87.993111 5923.375977 100.024376 7365.697266 100.075989 1042306.375 101.019958 23424.109375 101.073364 7901.331543 101.079285 54557.953125 109.41394 6353.947754 112.075737 11290.842773 112.112312 54448.140625 112.895638 29538.189453 114.091553 194352.5625 114.893089 7480.938477 115.087044 7593.706543 115.094353 5695.996582 116.070648 76421.75 117.102348 126012.523438 118.086395 34412.035156 126.09156 47559.234375 129.014603 8908.102539 129.102371 28325.152344 130.034546 9761.78418 130.049332 6402.116699 130.086273 378536.96875 130.096024 13653.456055 130.122604 11758.100586 131.089478 10586.541992 131.117661 14268.375977 142.085938 5606.436035 143.117615 11606.088867 144.01442 11174.360352 144.113159 45008.578125 144.138153 13404.271484 147.02478 26606.048828 148.003891 20611.779297 149.548904 24645.587891 150.049759 6739.376953 156.885193 23726.861328 158.09288 12110.31543 161.052124 6342.490723 162.023727 6445.432129 163.986084 31073.439453 166.001617 184867.859375 167.003677 9833.943359 170.063263 28820.708984 171.149002 374637.53125 172.108139 11835.181641 172.151962 27029.648438 181.997665 6663.884766 184.012222 181802.859375 185.012863 32023.271484 186.962326 11144.03125 187.057907 37002.027344 187.108124 13190.241211 187.143234 6419.946777 187.956421 72926.765625 188.035492 12430.661133 188.175674 411986.3125 188.911057 9786.994141 189.017639 12287.368164 189.122711 24885.939453 189.134628 98566.054688 189.159637 313449.25 189.178513 38493.695312 190.143402 13177.130859 190.162689 24721.310547 207.028992 12166.733398 END IONS BEGIN IONS TITLE=CCMSLIB00016339051 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339051 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339051 SCANS=646 55.054665 84959.804688 56.050007 23390.347656 56.965382 4379.260742 57.033958 4602.30127 57.415199 3309.743164 58.065624 128631.859375 58.501205 3681.790771 58.651314 3695.792725 59.173061 3265.622559 59.756096 3631.106689 60.044746 28079.509766 60.056259 5613.853027 60.081223 72619.59375 65.580132 3838.646973 67.05455 7124.281738 69.070099 47359.726562 70.065498 76076.015625 71.049545 5939.108887 71.068863 26759.753906 72.044586 90822.945312 72.046631 5442.120605 72.081131 5758248.0 72.097412 9108.154297 73.028427 4274.149902 73.078102 31160.029297 73.084373 197071.5 74.060303 34077.433594 74.071533 5542.062012 76.07592 9930.828125 82.06543 21881.841797 82.767303 4518.519043 83.049072 6454.24707 84.04464 95140.476562 84.080818 1192661.125 84.083763 8822.476562 84.95974 7758.505371 85.028488 7682.147461 85.047829 5813.672363 85.064926 29714.425781 85.08432 41264.019531 86.060081 55098.65625 86.096695 285635.125 87.044083 19067.292969 87.055641 8113.433594 87.099953 9901.677734 88.039284 17623.853516 89.107468 4864.116211 90.055222 16654.539062 93.703239 4477.84375 94.065208 5399.442383 96.080841 5454.138184 98.096573 6423.299805 99.091537 10086.37207 100.075584 3459885.25 101.06002 9174.166992 101.079254 184533.234375 101.107246 39185.746094 102.052109 4664.217773 102.055038 26694.955078 102.091232 7318.27832 104.125946 3700.790039 104.397079 4867.716797 105.003304 5485.04248 105.11055 4812.785156 110.060501 4634.101074 111.043961 9227.415039 111.091705 7215.294922 112.039536 5809.617676 112.076019 53490.992188 112.112144 102295.984375 114.055199 10305.953125 114.066704 128270.742188 114.091568 728309.3125 115.031929 6113.190918 115.095078 31509.810547 116.019485 17421.132812 116.070992 44288.210938 117.074356 64679.988281 117.102661 588958.625 118.106155 25536.527344 119.019226 29839.421875 124.268295 4970.510254 126.05529 4535.100586 126.091522 326418.53125 127.050507 5068.251953 127.08651 7164.566406 128.071289 140747.484375 128.107056 17153.642578 128.126999 7101.955566 129.003632 6600.256348 129.055069 6273.755859 129.066193 17503.498047 129.074539 7234.531738 129.102341 773256.9375 129.139236 16288.620117 130.050079 46815.984375 130.086853 637351.25 130.105896 18472.074219 130.122757 62583.792969 130.882858 4280.401367 131.019318 6284.200684 131.089752 22398.060547 131.118225 73501.992188 134.030426 4854.919434 137.046188 4188.463379 140.05307 4967.678711 140.071152 5371.936523 140.115189 4404.695312 142.035004 20265.816406 142.050262 3825.682617 142.086365 77814.257812 142.123352 4708.756836 143.019516 6818.933105 143.090103 9179.112305 143.118439 56017.628906 144.014252 51477.675781 144.065948 5525.29541 144.102066 68342.085938 144.11351 8004.126465 144.138962 8231.919922 146.081284 4768.352051 147.014343 16567.951172 147.076935 9978.530273 147.113281 201999.859375 148.027252 5784.448242 148.116974 8902.064453 152.040268 5221.554199 153.10202 34716.714844 154.086075 26750.734375 155.081436 5828.237305 155.118073 5132.413086 157.097488 9785.041016 158.092056 4461.946289 160.064575 4957.286621 161.029327 24145.511719 162.025116 43855.683594 166.001862 15942.09668 170.063187 118500.976562 170.081177 10070.544922 170.092743 28341.603516 170.164978 38498.976562 171.113586 36635.367188 171.149628 1699495.375 172.07196 4854.608398 172.096466 85963.65625 172.132996 8923.999023 172.145844 14796.694336 172.153137 173337.53125 177.024796 6855.464844 179.040207 5324.315918 183.113586 21395.416016 184.013306 40658.964844 188.074982 16842.265625 188.092133 89829.757812 188.103836 46974.175781 188.111694 25082.785156 188.128647 53205.488281 188.148407 18753.158203 188.176468 1487078.625 189.02536 7434.770996 189.036453 7786.516602 189.088242 11040.262695 189.096863 18446.214844 189.123962 327832.28125 189.133865 23936.886719 189.159729 569436.9375 189.172119 6938.407715 189.179352 164436.015625 190.10849 54747.222656 190.118393 20710.611328 190.127106 6996.519043 190.144684 53240.132812 206.070023 4998.959961 209.092529 9716.448242 END IONS BEGIN IONS TITLE=CCMSLIB00016339052 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339052 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339052 SCANS=647 54.379745 1340.565308 55.018364 5396.154297 55.054752 83071.617188 56.049961 43509.335938 56.058037 1991.50708 56.965275 15772.442383 57.033993 20390.515625 57.045162 5069.350098 57.057758 1952.064209 57.070404 1137.766235 58.065601 39966.679688 60.044872 59598.089844 60.056091 30964.966797 60.081242 71465.898438 61.011059 5091.806152 61.02887 9399.466797 61.040085 1572.481934 61.084591 1312.583252 62.478695 1282.884888 67.054596 8280.600586 68.04985 6583.540527 68.982445 1511.901489 69.033844 11276.507812 69.045113 1298.126831 69.070236 35057.039062 70.029091 7577.208496 70.065475 104765.492188 71.049561 8834.813477 71.062424 874.899536 71.06881 18461.050781 72.044739 54625.699219 72.06517 4471.648438 72.081093 2351741.75 72.098114 3701.862793 73.028664 33022.53125 73.039963 1271.426636 73.047897 1233.882568 73.078148 7691.44043 73.084427 95462.445312 74.023933 6521.908691 74.060333 56287.203125 74.071602 11374.351562 74.096649 2697.138184 75.044296 4344.282715 75.055595 2202.702393 75.091965 1451.428467 76.039528 6454.383789 76.075912 8312.225586 78.155319 974.3974 79.054474 1170.910156 80.04966 2559.731934 81.033676 7764.018066 81.069984 1583.07312 82.028938 4362.665527 82.065269 23593.103516 82.99794 1060.862915 83.049393 15139.942383 83.060577 7311.371094 83.068481 1415.817627 84.044571 221459.203125 84.080948 740176.0625 84.648674 1169.380859 84.959839 51287.503906 85.028549 28175.712891 85.039787 4321.397949 85.047951 9482.380859 85.064941 40287.101562 85.084267 36877.894531 86.060181 71127.445312 86.071503 3814.317627 86.096565 217577.328125 86.963959 1140.111694 86.992767 4211.163574 87.044167 61024.15625 87.055382 18045.373047 87.063446 2563.025146 87.099899 15557.057617 87.955956 1108.572144 88.026367 4434.318848 88.039406 26031.175781 88.075745 2536.049316 88.526703 2066.916992 88.952705 36270.863281 89.107422 2532.508789 90.055061 37582.171875 90.091499 1670.356934 93.482109 1095.022095 94.026199 1595.570801 94.065239 5475.85498 95.049171 2169.023926 95.06044 14267.650391 96.005669 4940.046875 96.044472 6008.209961 96.047485 971.233765 96.068336 1780.783569 96.080826 8302.194336 97.028595 13082.506836 97.031548 3076.609863 97.076202 1415.728394 97.991547 1587.444946 98.008743 8623.460938 98.023857 5003.502441 98.060211 17305.798828 98.071404 40940.371094 98.096565 18706.580078 98.975441 6443.00293 99.044228 8091.495117 99.055481 8214.385742 99.068039 1578.972412 99.091812 2041.231445 100.006836 4319.668945 100.024529 7049.542969 100.039452 9840.027344 100.050522 6051.369629 100.075813 837943.0 101.008583 15785.401367 101.059982 17744.673828 101.070801 15103.677734 101.079231 45880.671875 101.107468 19688.037109 102.021873 1765.164917 102.05513 75943.085938 102.091522 13764.557617 102.970528 9079.099609 103.024078 2650.338135 103.031639 7207.084961 103.039009 1432.124512 103.058243 1441.188721 103.123184 1946.094116 104.053146 7684.809082 104.070686 12547.170898 104.107285 7419.107422 105.003456 5583.091309 105.110687 1959.790649 106.065453 1282.712036 106.96328 7193.657715 107.001045 1427.080322 107.049004 1163.429321 107.531761 1744.580688 108.023865 1913.736938 108.080811 1883.107788 108.539413 1296.924805 109.031929 1523.533936 109.076111 2298.98999 110.008926 1587.637695 110.013351 2212.567871 110.023964 19921.552734 110.060326 8009.600098 110.071526 5309.913086 110.096687 2144.52417 110.975464 1394.890259 111.029129 5159.387695 111.044357 14274.724609 111.055519 2093.111328 111.063828 1064.031616 111.092003 12219.194336 112.03952 7160.595215 112.050735 1407.112915 112.075951 36626.714844 112.087006 9482.768555 112.112335 27213.394531 112.343132 1183.519653 113.059395 5559.616699 113.07135 10711.045898 113.079514 1262.950073 113.107735 1695.658447 114.03759 1575.385986 114.055443 25669.78125 114.066521 255980.4375 114.09166 463211.9375 114.539772 1571.22522 115.024239 1555.062256 115.031845 2289.355713 115.03936 1703.093262 115.050461 7195.98291 115.063293 5961.742188 115.069855 11352.614258 115.086716 12472.374023 115.094955 14185.657227 116.019554 21667.142578 116.034576 4216.944336 116.070892 35515.5 116.084236 1307.65918 116.537285 2166.709961 116.986176 2733.852783 117.020508 2583.285156 117.02906 5415.633789 117.05484 2529.378662 117.066208 1598.709961 117.074142 7985.324219 117.102531 124111.78125 118.017014 4009.046875 118.037384 9672.412109 118.086571 38708.214844 118.10582 8886.458984 118.538483 1233.008789 119.019287 31364.134766 119.030495 6255.481934 119.035713 2213.84375 119.06073 1493.228882 119.08989 1283.538452 120.019768 1931.237427 120.023727 1484.202271 120.032593 2197.118652 120.081047 1600.45105 120.980774 1170.648804 121.016968 1276.368896 121.329681 1158.510864 121.522011 1564.26123 122.013863 5987.344238 122.060265 1731.327881 122.088905 1215.032593 122.502922 1355.850708 123.012733 1525.550415 123.029213 4358.313477 123.079216 1470.967529 124.024757 10215.938477 124.036835 13386.288086 124.076065 18691.064453 124.525864 1169.417847 124.974266 2281.746338 125.011086 1231.253784 125.107384 1512.526489 125.986778 6310.050781 126.055328 27247.951172 126.066422 5294.685547 126.091759 259252.015625 127.039268 2072.054932 127.050705 21447.517578 127.08699 22529.333984 127.094917 10516.717773 127.123344 6659.01709 128.014252 4377.563477 128.019577 23184.638672 128.023651 1165.194214 128.034714 1757.885864 128.047195 1611.721436 128.070999 216646.140625 128.081665 4527.375488 128.107468 10733.680664 128.126526 4802.769531 128.986115 5014.017578 129.003616 18572.966797 129.015778 1186.4646 129.02066 6920.185059 129.02948 8253.375 129.054871 6983.428711 129.066315 40412.667969 129.074142 14489.768555 129.102631 377686.46875 129.138855 5528.15332 129.524323 1854.872681 129.545517 1467.893555 129.576706 1245.332153 129.979645 4362.683594 130.017319 5014.347168 130.035797 8517.334961 130.050385 105991.914062 130.086746 459007.90625 130.105911 19546.503906 130.123138 61246.847656 131.001877 5924.812012 131.019348 19116.964844 131.034119 9528.816406 131.045349 6672.021484 131.053787 5519.679199 131.070618 4840.450684 131.082123 1133.170044 131.089935 14009.474609 131.118347 9951.751953 131.126282 1561.980713 131.520065 1260.546631 131.997223 1430.407593 132.018326 5590.83252 132.034668 2562.343994 132.065964 6546.084961 132.077118 1910.161743 133.035019 17228.013672 133.061111 19837.966797 133.522156 2018.467285 133.597656 1082.053711 134.006195 1327.993774 134.030411 16395.087891 134.0354 2092.626465 134.060165 1815.878906 134.081573 5742.678223 134.996735 1369.694702 135.031311 2560.015137 136.027939 5117.508789 137.019501 7633.887207 137.030045 1730.936157 137.041595 4457.227051 137.517212 1722.123535 137.53421 1596.457397 138.018463 1666.081177 138.026489 1064.484741 138.034744 6736.500488 138.043533 2051.807129 138.091766 4605.85498 138.530243 2466.557129 138.535706 1747.651489 139.016434 2361.342041 139.042618 8997.499023 139.087128 4751.294434 139.543549 1772.180664 140.024536 1164.395996 140.053314 2262.021484 140.071167 9413.848633 140.08194 2033.003662 141.066422 1416.474243 141.102737 11949.488281 142.035217 20059.232422 142.061569 2687.327637 142.086685 123249.835938 142.097977 6194.943359 142.105896 1658.229004 142.123123 5259.534668 143.019424 26647.464844 143.045456 1488.317749 143.081787 7134.152832 143.090118 11163.422852 143.112625 2332.072021 143.118286 67008.109375 143.988953 1510.886719 143.997223 8648.138672 144.014618 64532.753906 144.020126 4161.154297 144.027222 1236.130859 144.032837 2445.973877 144.050613 1939.140625 144.06604 13781.785156 144.077332 7018.524902 144.102325 147095.03125 144.113632 18239.625 144.121521 4395.546875 144.138687 38159.96875 144.528687 1345.231934 145.01564 8198.269531 145.034653 4272.016113 145.049881 1621.827637 145.061142 5980.290039 145.092346 1355.44043 146.011993 9017.702148 146.030045 8774.181641 146.035477 1678.392944 146.057983 25119.578125 146.071594 1485.642456 146.081451 2398.597412 146.16571 1826.790649 146.996918 4745.51123 147.014252 36012.03125 147.025452 36156.25 147.031342 18547.863281 147.039597 2568.428223 147.076813 25923.046875 147.11322 126551.40625 147.14949 5901.783203 147.99057 8629.071289 148.004242 50875.757812 148.014984 2032.463257 148.027664 26868.144531 148.047638 5461.344238 148.060791 67224.023438 148.097046 2124.781982 148.116425 11081.507812 148.527069 1166.682739 149.01265 11152.96582 149.022842 4651.519531 149.029358 1114.235718 149.050858 1424.271362 149.064178 1920.883423 149.542572 1244.727905 150.007172 2465.757324 151.035431 1415.822998 151.045654 4437.66748 152.040817 9814.277344 152.04631 1740.020996 152.070969 6467.092285 152.082443 1405.161987 152.089951 1347.603516 153.055298 1507.048706 153.066055 1422.257568 153.102493 15877.588867 154.022003 1947.946533 154.061203 3962.513916 154.086563 41054.90625 154.09668 1218.881226 154.105865 1445.186646 154.122742 2551.173096 154.510773 1670.131714 155.019165 12104.579102 155.081741 10274.115234 155.118271 8851.168945 156.029343 9184.256836 156.0354 1199.176636 156.050781 4079.596924 156.071045 1628.283813 156.076859 7192.614746 156.089859 8865.206055 157.016815 1488.067871 157.034637 5358.530273 157.047684 1417.196411 157.097305 9863.924805 158.03009 16562.75 158.081406 2286.911377 158.092606 8463.210938 159.01416 1537.774414 159.039749 2450.761719 159.076187 1669.51355 159.095703 1238.039673 160.046051 6243.309082 161.029617 23811.357422 162.007355 2472.653564 162.024857 73508.84375 163.026611 8884.509766 164.022385 6697.727539 165.035889 7060.183105 165.04216 2447.150879 165.050842 1762.317871 165.529694 1623.158936 166.002029 15089.575195 166.038025 5386.6875 166.086472 4829.139648 167.012436 1544.411743 167.118195 1646.674805 168.028137 1200.131348 168.044769 2658.729004 170.029907 5470.317383 170.056549 3965.05542 170.063583 24825.496094 170.08168 20706.34375 170.092636 63138.484375 170.100296 4119.110352 170.117584 8274.392578 170.129059 4693.416016 170.165466 6308.96582 171.067429 1381.150146 171.076584 8734.016602 171.083954 1661.447998 171.096069 4385.363281 171.113037 23977.300781 171.121246 7182.885742 171.149445 362575.4375 172.045761 5193.057617 172.06044 4012.859619 172.071823 10590.867188 172.097092 69762.335938 172.108017 15113.128906 172.13356 10553.12207 172.14537 5959.132812 172.152588 33261.554688 173.029678 11568.397461 173.055954 18362.646484 173.092636 13688.191406 173.100296 2250.765625 173.128891 18707.765625 175.027756 1390.90979 175.045593 17079.527344 175.1194 20120.160156 176.040802 13887.864258 176.116287 1299.711792 177.043182 1323.070801 178.002472 1573.459473 180.018539 5819.624512 182.129623 2414.063232 183.113434 14384.298828 184.013092 36223.0625 184.045975 1844.868774 184.073395 1221.105225 184.108612 4726.845215 184.116333 2498.968506 185.013779 1545.782104 185.029861 5401.050293 185.041 6970.464355 187.045303 1661.746704 187.144669 11411.989258 188.034821 11578.470703 188.05455 8065.315918 188.067291 7154.140137 188.074646 5498.203613 188.092224 116226.242188 188.10347 101519.132812 188.111572 16150.494141 188.11969 2425.570557 188.128616 32405.859375 188.139816 19166.220703 188.148148 18200.046875 188.176331 240144.8125 189.017242 2178.099121 189.025146 4369.790527 189.041412 1377.463501 189.073746 10557.150391 189.087463 21843.396484 189.09816 28924.638672 189.106476 3731.902832 189.123886 174880.09375 189.134949 30708.869141 189.160324 457324.65625 190.012802 5494.028809 190.048157 5790.121582 190.059189 30340.0625 190.072021 4008.072754 190.082367 4168.466797 190.096024 55605.710938 190.107895 127715.34375 190.119049 64309.140625 190.126846 11863.760742 190.144348 235696.171875 190.162994 28442.878906 195.113617 4558.140625 201.124329 1895.480225 203.041 2385.303223 204.134613 2251.192627 207.0289 2286.039307 209.092773 8016.665039 END IONS BEGIN IONS TITLE=CCMSLIB00016339053 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339053 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339053 SCANS=648 51.649422 2968.306396 52.591908 2846.442139 54.371441 2457.350098 54.37862 4583.353516 54.37973 4334.620605 54.894669 2939.51709 55.018265 3119.5354 55.054745 109937.039062 55.264751 2609.799561 56.049957 63242.140625 56.96524 4111.537598 57.033993 14456.84375 57.057804 3542.974121 58.065613 192812.46875 59.069004 4057.088379 60.044827 61501.714844 60.047096 2663.395508 60.056087 81665.765625 60.081242 250255.765625 61.011089 5764.601562 61.028881 6033.473145 67.054581 5572.254395 68.049828 6765.64209 69.033821 6227.800293 69.070282 20024.898438 70.065483 208122.375 71.04953 5255.308594 71.06884 25518.373047 71.181412 2789.090576 72.044731 156840.328125 72.0811 6166856.5 73.028694 33971.15625 73.078117 8216.018555 73.084427 247585.828125 73.968903 3592.47998 74.060341 79661.578125 74.071594 25055.683594 75.044403 3532.956299 75.092018 6144.97998 76.075966 21944.707031 77.974503 2907.744629 81.033806 7358.883789 82.065285 23795.1875 83.04937 23285.044922 83.06057 13520.123047 83.790558 3263.362061 84.044586 186406.0625 84.080956 1608487.125 84.959892 24817.126953 85.028458 35491.175781 85.047798 7314.808105 85.064987 67949.421875 85.084305 78918.664062 86.060188 81440.765625 86.096581 163628.28125 86.273689 2994.464111 87.044212 81566.125 87.055466 15171.275391 87.100006 7053.947266 88.039429 19761.753906 88.075867 13011.214844 88.952705 24882.033203 89.10746 3461.360107 90.055077 39528.675781 94.065262 16079.848633 95.060562 26349.042969 96.044518 5165.999023 96.79525 3225.664551 97.028618 8016.538086 98.00898 8232.557617 98.060219 41437.222656 98.071457 101195.023438 98.096596 16346.564453 99.044319 14478.421875 99.055489 5880.818848 99.091911 7186.972168 100.039474 6687.837891 100.050949 5811.947266 100.075836 3429914.75 101.008553 7974.90918 101.060005 38568.835938 101.070679 26592.482422 101.079231 173860.09375 101.107468 36057.601562 102.055222 42844.84375 102.091522 19658.449219 103.031868 6380.142578 103.039185 3835.961914 104.052986 20072.402344 104.07077 26811.251953 104.107231 23281.728516 105.110718 3720.742676 108.02372 8120.980469 109.075943 4347.898926 110.023911 7719.71582 110.060387 26017.832031 111.044365 38888.359375 111.055275 3917.924805 111.091927 4844.109375 112.039436 6136.057129 112.07592 129032.25 112.087021 13746.293945 112.11232 166884.484375 113.059937 15476.386719 113.071228 4798.671387 113.079124 5368.679688 113.115631 14379.705078 114.055237 13100.509766 114.066544 333123.375 114.091682 1181965.0 115.050491 5537.333496 115.063614 3402.15918 115.069809 7056.176758 115.0867 31083.960938 115.094994 60661.921875 116.019585 15411.03125 116.070946 79607.320312 117.074158 37546.84375 117.102547 532205.75 118.03701 13744.670898 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6496.520508 184.013077 12397.886719 184.109283 4581.069336 187.144775 38775.253906 187.180588 5032.345215 188.035126 7792.612305 188.053757 4693.335449 188.067505 6559.128418 188.074844 15230.081055 188.092407 113595.59375 188.103607 164346.15625 188.111664 29221.064453 188.120026 6797.273438 188.128738 127223.328125 188.139786 23674.775391 188.147781 61757.75 188.176361 1519058.0 189.016815 14623.326172 189.074219 39157.636719 189.087692 20065.328125 189.098618 33829.804688 189.106674 20508.423828 189.123947 402409.125 189.134857 87561.335938 189.160355 950427.25 189.179474 157831.875 190.013412 15714.84375 190.058044 3429.158936 190.096313 55050.546875 190.108017 198358.296875 190.11908 90485.296875 190.127075 23128.371094 190.144379 544585.5 190.155045 25012.5625 190.163742 48042.996094 190.181305 5382.076172 END IONS BEGIN IONS TITLE=CCMSLIB00016339054 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339054 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339054 SCANS=649 53.039139 2038.491333 54.378635 2651.270508 54.379826 3571.82959 54.803795 1395.106567 55.018459 9016.710938 55.05481 128514.789062 56.050037 83795.351562 56.058186 2519.718994 56.965324 21468.533203 57.034046 27526.699219 57.04113 1513.442871 57.04528 7482.32959 57.057838 8074.155762 58.029263 1765.637573 58.065662 84490.171875 58.806999 1641.86853 59.060955 1508.94519 59.069054 2753.277588 59.556587 1481.436768 60.04491 82715.070312 60.056152 41205.605469 60.08131 102028.148438 61.011101 1644.19519 61.02895 12804.203125 61.04015 3450.069336 62.383621 1622.255615 63.862621 1550.228027 65.311966 1679.76123 67.054657 17652.728516 68.049942 9970.939453 68.982582 2670.434326 69.033897 15868.147461 69.045113 1502.642578 69.070305 27352.660156 70.029121 8260.484375 70.065536 155270.796875 71.039558 1541.872314 71.049606 22560.320312 71.068893 38859.074219 72.044777 80773.375 72.081169 4292367.0 72.097672 10187.196289 73.028763 47384.5 73.078163 11714.5 73.084496 172214.5625 74.024017 9296.848633 74.060387 137535.984375 74.071617 17909.345703 75.044411 7171.612305 75.063728 3464.349365 75.092148 2803.368408 76.039635 3216.87207 76.076004 15570.611328 80.049644 2846.058105 81.033783 12569.612305 82.014076 3501.087402 82.065331 27280.601562 82.997879 2953.365723 83.049385 18227.931641 83.060616 18585.685547 83.068848 1935.866211 84.044655 342371.90625 84.081032 1221682.875 84.959946 72720.234375 85.02858 32076.181641 85.039871 3697.197754 85.047897 14879.172852 85.065041 63157.902344 85.07608 2209.304688 85.084381 58539.027344 85.086807 3400.293457 86.060265 99548.039062 86.071602 3841.82666 86.096642 207567.25 86.992859 8321.214844 87.044266 104551.335938 87.055519 14699.006836 87.099976 10615.602539 87.9562 6267.598145 88.021881 2588.130615 88.026466 8190.868652 88.03952 17335.578125 88.075806 8310.448242 88.952782 83486.71875 89.107506 3756.718994 90.040146 1848.70752 90.055138 37797.601562 90.091553 8504.110352 92.277191 1593.039429 93.01812 1817.52832 94.065239 12143.713867 94.343758 1784.99353 95.034317 3456.265625 95.049492 6543.401367 95.060585 24154.617188 96.015244 1756.273315 96.044525 9651.067383 96.053123 1731.728516 96.068314 1746.9646 96.080971 7398.915039 97.028656 21332.794922 97.031708 2773.957764 97.076195 2570.757812 98.008957 14135.358398 98.023949 2732.503418 98.035301 1823.768921 98.060379 25420.673828 98.071579 43299.019531 98.096565 12276.371094 98.975655 13402.397461 99.009705 3110.255859 99.026733 2057.282227 99.044502 13944.734375 99.055557 14437.380859 99.068298 2111.799561 99.09185 7157.194824 100.006958 2114.376953 100.024521 8496.305664 100.039665 12524.594727 100.050568 13603.361328 100.075912 1840747.5 101.008667 14744.192383 101.023193 1815.469116 101.034607 3408.216553 101.059967 19453.183594 101.070915 24190.345703 101.079323 97637.328125 101.107597 39096.742188 102.021873 2092.52124 102.040413 1997.296631 102.055229 66189.703125 102.080002 1933.869141 102.091652 21614.564453 102.110725 1626.187256 102.741554 1756.071899 102.970535 9256.753906 103.024261 2456.416992 103.031845 9351.556641 103.039177 2431.061768 104.053085 10349.111328 104.070915 22136.503906 104.107124 23109.955078 105.003555 9037.195312 105.020683 1649.055786 105.110802 4271.913574 106.065552 2827.391846 106.963478 11485.289062 107.000992 2795.626221 107.512703 1808.960571 107.531792 2317.968018 108.024002 1838.143188 108.081139 3586.800781 109.028748 2446.05957 109.032135 2187.61377 110.013474 2291.302246 110.024139 12171.626953 110.039589 1606.254517 110.060593 12695.327148 110.071678 6812.469238 110.096756 3324.871826 110.975792 3806.295166 111.029327 9926.943359 111.044571 17168.546875 111.055519 6599.496094 111.091995 11122.668945 112.024742 2545.894775 112.039795 12904.044922 112.076042 108614.953125 112.087234 16499.943359 112.112457 59258.71875 112.516876 1650.227783 112.991402 1725.273682 113.008499 3554.198242 113.034744 3009.967529 113.059959 10574.180664 113.071426 16101.236328 113.115936 3154.276855 114.037537 2628.962646 114.055672 23635.771484 114.057777 1891.060425 114.066628 458152.78125 114.091782 517713.28125 115.024597 2516.758545 115.031906 2775.069336 115.040329 2266.579346 115.050674 8382.535156 115.063644 7107.09082 115.069801 14769.636719 115.087021 34896.128906 115.095047 17329.347656 115.578987 2113.274414 116.01963 39872.464844 116.03965 1920.421265 116.070984 75579.140625 116.986519 4217.037109 117.02092 10238.18457 117.036957 1949.774658 117.05497 3881.724365 117.068016 1693.243042 117.074303 37439.164062 117.102654 283963.4375 118.037453 17285.722656 118.050797 1699.191895 118.075211 2168.047607 118.08667 9807.014648 118.106033 11819.125977 118.538734 1974.884888 119.019356 38662.820312 119.030487 10458.829102 119.036186 3443.724854 120.000206 4058.997803 120.020126 2415.290283 120.024094 1961.154297 120.032463 3329.98877 120.142151 1649.026001 120.981056 2167.435547 121.521851 8041.483398 121.547958 2260.277832 122.014397 15290.896484 122.060448 3268.797119 122.514458 3583.881836 123.012909 2888.0354 123.021996 3099.198486 123.029579 8315.635742 123.040596 2940.502441 123.055855 10199.795898 123.079842 3734.535156 123.594872 1740.028687 124.025002 3209.907715 124.03698 3294.793213 124.076324 17962.742188 124.97422 1899.200073 125.019745 4330.697266 125.060265 3474.206787 125.071312 2428.400635 125.539536 3334.751709 126.004143 2530.107178 126.055641 19891.011719 126.066719 9390.692383 126.091873 404075.5625 127.025246 1912.889526 127.039574 1757.221924 127.050652 9304.723633 127.087112 38013.449219 127.094955 18168.048828 127.123482 4380.725586 128.014679 3626.249512 128.019745 16608.078125 128.071121 211471.125 128.082443 10273.950195 128.090607 3037.218018 128.107437 24910.78125 128.126892 10288.942383 128.986313 10204.236328 129.003784 31734.744141 129.014847 2276.375977 129.020752 9760.802734 129.029663 4367.600098 129.05513 11920.089844 129.066422 71506.765625 129.074188 13088.101562 129.102753 769194.9375 129.139175 7352.205078 129.524704 15462.541992 129.576874 2467.954346 129.979752 3887.657715 130.017075 4045.953613 130.035553 19201.126953 130.050507 72225.210938 130.086868 675968.5625 130.105972 34740.535156 130.123215 70034.46875 130.527527 2568.518555 131.00238 15098.410156 131.019485 27457.378906 131.03537 2374.545654 131.045425 6848.619141 131.070984 1860.979492 131.09021 31420.695312 131.118546 24686.357422 131.508362 2112.181885 131.519745 2532.928955 132.018387 10044.955078 132.026291 2309.840332 132.06604 8004.109375 132.12149 2045.334839 132.523575 1696.31897 133.016586 3193.605469 133.035156 35360.078125 133.042892 1998.82373 133.06131 3433.916504 133.989517 2212.473145 133.998123 2503.720215 134.016403 2249.958984 134.030563 24281.089844 134.035568 3049.736328 134.08168 18272.195312 134.530045 3217.967529 135.031799 3758.512939 135.04454 3057.157227 135.537125 1926.914062 136.017563 3001.20752 136.028488 3019.540283 136.076599 2519.247559 136.527359 2650.503174 136.998199 3370.925293 137.019577 8424.527344 137.024246 2100.533203 137.041351 2664.854736 138.018173 2238.357666 138.026855 2820.66333 138.034988 11236.232422 138.092194 12934.553711 138.530441 23434.738281 139.008347 2454.089111 139.033875 2565.730957 139.042236 13725.496094 139.087296 3097.888184 139.513733 1712.289917 139.531876 2211.068604 140.024765 1867.129272 140.053589 18452.759766 140.071304 10708.96875 140.082718 6605.60791 140.560944 2130.801758 141.001144 1903.310791 141.023575 2960.985596 141.066483 8474.623047 141.102585 2486.230713 142.035522 19379.972656 142.086823 124742.25 142.098206 10143.164062 142.123123 4144.291992 143.019775 39704.261719 143.030624 2956.887939 143.082138 10960.796875 143.090225 7935.354004 143.118439 77784.882812 143.9888 3234.806152 143.99733 12273.234375 144.01474 107256.507812 144.019806 5319.630371 144.032578 2347.362305 144.050476 10855.441406 144.065933 8724.80957 144.077377 9410.954102 144.102463 127600.929688 144.113739 46456.261719 144.119492 2275.436035 144.121872 2471.743164 144.13884 66962.265625 144.524918 3160.041992 145.015656 14050.654297 145.035187 3938.766602 145.531418 2291.03125 146.011795 13498.918945 146.024902 4793.069824 146.030334 12201.30957 146.058197 3182.955322 146.072052 2521.967041 146.081787 6690.828613 146.166107 2084.793457 146.99707 4004.707764 147.014496 45042.121094 147.025558 32724.738281 147.031525 28481.173828 147.076965 46670.589844 147.113342 225038.3125 147.14975 3880.703369 147.990356 12701.095703 148.015091 1899.545288 148.027969 36400.5625 148.034149 3032.013184 148.047012 10762.418945 148.060944 30685.716797 148.097382 10859.0625 148.116745 14043.25 148.532455 2309.777344 149.012665 27245.890625 149.023636 2237.229248 149.997757 2889.037354 150.007812 3524.135254 151.045471 2947.625732 151.532867 2647.606934 152.021103 2685.635498 152.04071 13942.733398 152.053482 3131.243652 152.071075 11606.464844 152.082245 8534.680664 152.513245 1998.156982 152.993652 7648.27002 153.039688 2470.208984 153.055542 2909.871094 153.066498 6753.69043 153.102631 30440.384766 153.530151 2176.285645 154.010895 1611.300415 154.022995 14993.876953 154.035324 3120.704102 154.050797 1874.484009 154.061264 8899.65625 154.086685 91882.789062 154.096924 2788.135986 154.122849 2904.839111 154.511002 2954.511719 154.522766 2284.966064 154.528412 2580.975586 155.019653 16324.581055 155.029449 2219.072998 155.081863 15220.180664 155.118256 19083.027344 155.997009 2840.989746 156.022797 1957.547729 156.029037 2113.255859 156.04541 3177.176025 156.051071 4046.942871 156.077057 8806.817383 156.089539 10936.495117 157.034622 2128.033447 157.097305 20847.482422 157.108322 3059.866455 157.537674 10836.759766 158.030212 33371.347656 158.04657 2557.276611 158.08139 7358.383789 158.092667 23259.398438 158.996552 3124.196533 159.01445 2081.807373 159.039673 2131.534912 159.076965 3651.69873 159.113388 6782.579102 160.046066 12017.024414 160.096619 2105.166016 161.029907 33148.035156 162.007401 3323.752686 162.024994 108760.46875 162.030899 5506.821289 163.025909 17902.541016 164.022598 12949.015625 165.03566 3060.682861 165.042496 7410.244141 165.529678 2888.456543 165.552765 4050.830078 166.002228 13909.398438 166.037704 2833.459229 166.542816 6523.768066 167.018936 3139.891602 167.081558 2613.994141 167.105286 2177.048096 167.118134 2578.880859 168.045593 3050.266113 169.045456 1953.708252 169.097855 2389.611572 170.013046 2693.381836 170.030258 10589.258789 170.063828 144702.65625 170.081772 32371.359375 170.09288 66601.132812 170.100281 3160.313477 170.118088 19937.90625 170.165558 19774.558594 171.061356 6281.674316 171.068008 13555.750977 171.077393 12025.310547 171.083633 2086.475098 171.096191 6170.429199 171.113251 39718.140625 171.121658 11182.652344 171.149612 777694.1875 172.044968 15242.658203 172.060547 9619.179688 172.072098 25060.650391 172.09726 132509.40625 172.108337 12875.696289 172.116104 3197.535889 172.133682 13034.310547 172.145813 9803.87793 172.152817 71799.070312 173.029816 12276.657227 173.056152 8942.03125 173.092697 20776.767578 173.100204 4494.000488 173.129059 31997.498047 175.045776 16713.859375 175.119507 74292.890625 176.040726 27538.337891 176.047653 1974.086914 176.123123 8450.15625 177.024689 3412.008057 177.050552 2360.321533 178.055817 2442.547607 180.018677 2220.245117 182.129639 11192.708008 183.113632 57106.53125 184.013214 52331.441406 184.045929 2722.170166 184.073792 8094.460938 184.109009 7584.987793 184.116714 3307.555176 184.997086 2636.938965 185.014084 7637.725586 185.029999 4266.827637 185.041397 9841.234375 187.045975 3225.987793 187.144897 15925.788086 188.041489 14094.729492 188.067276 7011.745605 188.075043 16800.728516 188.092514 143507.75 188.103699 108381.5 188.111862 29118.501953 188.128815 79531.65625 188.140259 12921.251953 188.147736 26343.007812 188.176514 642400.0 189.017822 2218.212158 189.025253 8057.212402 189.04303 3409.011719 189.0616 2659.730469 189.069992 9328.827148 189.087845 27683.328125 189.098755 55489.199219 189.106796 7068.945801 189.124176 277492.625 189.13443 26448.320312 189.160492 448993.84375 189.179459 71238.453125 190.012833 1936.990112 190.056854 12825.563477 190.073013 4290.148926 190.083298 5638.112793 190.098602 19448.84375 190.10817 209678.40625 190.119308 108577.5 190.127151 16261.259766 190.144531 476998.46875 190.162415 26417.244141 195.113861 2667.449707 203.040771 2493.075928 204.135147 8880.984375 207.028976 3362.80542 209.0923 17876.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016339055 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339055 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339055 SCANS=650 53.849529 1687.71521 55.018379 8595.512695 55.05476 135494.546875 56.049984 82064.640625 56.058128 3629.947754 56.965244 1883.781494 57.034035 17195.462891 57.045223 3665.528564 57.0532 2010.795898 57.057732 6500.873047 57.466206 1458.52063 57.531567 1597.588135 57.973442 1487.334595 58.0116 2042.22937 58.065601 93746.601562 59.049633 3794.831543 59.060802 1881.185181 59.068886 2893.537842 59.073399 1864.108032 60.044865 60806.246094 60.04631 3039.150391 60.056122 65554.234375 60.081257 599974.8125 61.011074 15450.010742 61.028877 13211.369141 61.084652 9044.848633 62.060486 1731.394409 62.478722 2843.24585 63.56073 1622.685913 65.020592 1638.091187 66.63549 1654.766357 67.054543 21622.880859 68.049866 3725.361084 69.033867 13760.166016 69.070213 34028.925781 70.029083 12632.953125 70.065475 190463.875 71.049492 8249.365234 71.062683 1781.779541 71.068832 19132.939453 72.044708 84865.101562 72.046638 3586.710938 72.064415 7698.825195 72.081093 4172028.5 73.028671 59614.171875 73.065041 3840.693848 73.078133 9003.748047 73.084412 144675.390625 74.023964 2473.109863 74.060326 103320.453125 74.071579 29824.173828 75.044273 3401.512939 75.091972 3211.609375 76.039452 3175.38208 76.076004 18252.90625 80.049599 2022.221436 81.033722 11153.987305 82.065346 22432.677734 83.049362 23231.076172 83.060547 14376.481445 84.044556 265640.71875 84.080933 2157607.0 84.648582 2272.211182 84.959824 12238.660156 85.028473 36216.03125 85.039734 3281.781982 85.047943 12038.666016 85.064926 76670.382812 85.07811 4532.921387 85.084267 81947.898438 85.086861 3149.676514 86.060165 74495.210938 86.071419 4386.547852 86.096535 235677.3125 87.018547 3530.243164 87.044159 85175.148438 87.055382 27132.021484 87.099976 15528.233398 88.026428 2191.669678 88.039391 25902.212891 88.075821 10100.686523 88.952644 16823.173828 89.107468 7708.984863 90.055046 47438.480469 90.091415 3476.414307 94.026337 7837.058105 94.0653 8969.976562 95.049263 7716.207031 95.060463 29752.425781 96.04451 9472.262695 96.080894 4699.592773 97.022423 2504.323242 97.028587 18534.107422 97.031288 2008.673828 97.075897 2362.368652 98.008896 3967.861328 98.023933 4372.462891 98.060265 26435.480469 98.071465 54338.953125 98.09639 19676.085938 98.975517 2731.362549 99.02623 1946.205688 99.044281 12638.072266 99.055367 18528.75 99.091789 11155.65625 99.14222 1942.476196 100.026588 4779.053223 100.039314 4406.985352 100.050751 10499.363281 100.07579 1677286.25 101.008469 21150.666016 101.034302 2223.388672 101.059883 54121.785156 101.063004 2913.974609 101.07093 29106.34375 101.079216 103081.8125 101.081703 4806.687988 101.107437 22377.863281 101.532158 1874.452515 102.009216 2128.715088 102.024048 2626.068115 102.055084 72693.53125 102.091476 22754.601562 103.031685 14376.110352 104.053032 20317.324219 104.070717 31054.427734 104.107132 28394.78125 105.110718 7501.016113 107.07328 2174.000732 107.573257 2119.754395 108.023933 2377.794678 109.031723 10417.282227 109.076172 3465.20874 110.023849 18839.53125 110.060364 13613.049805 110.071556 3906.865967 110.096474 3433.488525 110.975578 4605.635254 111.029099 3865.223877 111.044342 15290.775391 111.055634 4577.209961 111.091988 10135.964844 112.039581 9389.117188 112.050797 2649.571289 112.075928 114685.148438 112.087105 27651.523438 112.112297 82594.226562 112.11618 3713.463135 113.059975 13206.431641 113.071136 14591.501953 113.107697 2241.086182 113.115677 3473.416748 114.055321 26059.570312 114.066498 323532.09375 114.091644 653977.9375 114.102783 11236.601562 115.031891 3702.360352 115.050568 12983.74707 115.063507 2778.398438 115.069733 17091.722656 115.086746 27984.056641 115.094994 34975.136719 116.019295 19360.902344 116.066719 2760.483398 116.070862 82457.28125 117.029366 3792.962402 117.066322 4691.765625 117.074173 9059.557617 117.102501 219831.203125 118.016853 2209.888184 118.037079 19841.349609 118.086769 11813.566406 118.105873 15488.587891 119.019257 27263.96875 119.036049 2067.200439 120.141846 2199.63916 122.01387 7405.539062 123.029251 4091.469238 123.056107 2740.05835 124.037277 2459.942871 124.076027 15643.979492 124.087555 2265.157715 125.071289 3979.683838 126.055344 16167.794922 126.066811 4003.540771 126.091751 346926.96875 127.050461 24409.347656 127.086945 42205.066406 127.094536 14169.53418 127.123512 15652.658203 128.014572 2665.217285 128.019791 8978.664062 128.070999 165082.78125 128.081955 4285.401855 128.107376 26799.019531 128.126648 16309.047852 129.00354 43519.902344 129.014648 2250.060059 129.020599 2028.836182 129.02951 2273.970947 129.055084 10477.553711 129.066269 76561.476562 129.074463 11746.295898 129.102615 544797.1875 129.138824 21186.878906 129.576447 3480.041504 130.004395 2536.73291 130.017181 2839.007568 130.036194 12717.193359 130.050385 87714.117188 130.086731 1769215.25 130.105591 22844.683594 130.123077 68675.09375 131.019379 12496.445312 131.034607 8422.120117 131.045502 8859.266602 131.070633 8226.510742 131.083069 2445.300537 131.084839 2609.067139 131.089981 62226.53125 131.107056 2382.672852 131.118362 31329.396484 131.126175 2097.809326 131.520035 4261.080566 132.025864 2597.666748 132.03479 2674.452881 132.065979 2298.354248 132.077362 2546.498047 133.034912 17133.753906 133.061127 10766.092773 134.030197 13882.026367 134.035278 3289.503418 136.076401 2273.796631 137.019562 10784.701172 138.034912 12566.544922 138.091965 8656.375977 139.033646 3477.561523 139.042572 4556.163574 139.087158 4034.867432 140.053436 11829.12793 140.07135 6647.308594 140.076782 1925.841187 140.082016 2398.748535 141.066605 7168.872559 141.102692 14938.158203 141.998993 2582.171875 142.035324 13699.713867 142.050751 2401.607422 142.086639 101748.75 142.097839 8148.047363 142.123062 8535.871094 143.019485 35371.226562 143.08197 12497.295898 143.090118 8866.775391 143.118301 88636.046875 143.99707 3781.555908 144.014648 52344.871094 144.020126 5764.788086 144.034592 2953.080078 144.050491 3275.005615 144.065948 15537.723633 144.077469 8239.691406 144.10231 134600.21875 144.11351 27637.414062 144.12178 3173.175537 144.138687 118480.125 145.016495 4930.228027 145.061157 2780.159424 145.097519 2637.947998 145.14238 2952.849609 146.012009 2355.62085 146.030228 3814.746338 146.03656 3272.963867 146.05809 2066.981689 146.071777 4903.233887 146.081543 3023.262695 146.165482 14211.177734 146.996689 2439.959473 147.014221 61505.816406 147.02562 8427.611328 147.031265 11026.966797 147.040024 8554.795898 147.076736 40130.003906 147.11319 180324.625 147.149796 2763.199951 147.989929 2016.800415 148.004318 8897.973633 148.014877 3129.877197 148.027618 12957.013672 148.060852 44552.382812 148.097092 7578.571289 148.116302 4440.259766 149.011978 3457.998535 149.997101 3721.253662 150.498001 2751.732178 152.040665 4880.194824 152.053116 3202.042236 152.070938 10611.061523 152.08252 2233.71582 152.090256 3255.66748 153.040237 2408.164551 153.066208 11511.963867 153.102264 20196.380859 154.061707 8757.244141 154.086578 59413.464844 154.122971 3700.297607 155.018967 23061.210938 155.081619 8022.328125 155.089966 2454.051758 155.118118 26725.298828 156.029419 4097.969238 156.077179 8734.505859 156.089493 8808.543945 156.885559 4461.047363 157.034851 3316.978027 157.097412 8702.557617 157.108475 2707.262207 158.029938 11941.978516 158.081497 8345.661133 158.092499 34158.289062 159.01416 4360.590332 160.046066 13131.875 160.442245 2662.256592 161.029678 20883.857422 162.024796 55302.117188 163.026184 11532.137695 164.022308 2800.227539 166.002045 3215.858154 166.086609 8759.753906 167.01915 2132.912354 167.082153 2378.986084 168.044861 2897.050781 169.097519 4194.553223 170.030121 13106.467773 170.063629 105326.546875 170.081772 20219.525391 170.092667 121782.367188 170.100204 7659.41748 170.117737 28278.818359 170.128967 2295.696533 170.16539 19837.613281 171.067123 8585.443359 171.077072 7169.353516 171.083908 2879.05127 171.096176 11345.978516 171.113159 34526.828125 171.121475 20976.328125 171.149429 741584.0625 172.045624 11362.196289 172.05986 3706.636475 172.071869 19703.287109 172.097076 114540.453125 172.108246 24795.373047 172.133514 20082.376953 172.14537 17721.630859 172.152878 85574.882812 173.03006 14529.761719 173.055939 3817.105469 173.092773 27720.566406 173.099854 4046.496094 173.128891 37677.164062 175.0271 2414.035889 175.045547 19210.859375 175.11937 94468.453125 175.126984 3235.860107 176.040878 20202.777344 176.122879 9772.90625 182.129486 3957.843994 183.113419 37295.101562 184.013123 11836.772461 184.046066 3490.270996 185.030731 4449.59375 185.041138 3113.055908 187.144684 34031.09375 188.041336 15990.029297 188.053421 3522.963623 188.074722 12615.662109 188.092438 94626.867188 188.103622 166566.09375 188.111618 31123.371094 188.128693 89187.460938 188.140015 23977.050781 188.147369 42344.167969 188.176315 583952.4375 189.016449 11417.376953 189.02507 11622.1875 189.04274 3893.100342 189.075104 6412.553711 189.087845 17939.587891 189.098709 47918.464844 189.106995 18260.789062 189.123993 240176.609375 189.13504 73332.125 189.160294 1088104.75 190.013138 13609.016602 190.026855 2284.50708 190.038132 2246.445801 190.056625 9336.484375 190.072113 2806.949951 190.082703 2379.303711 190.097351 32366.736328 190.107986 186727.0 190.119171 75636.414062 190.126755 14035.402344 190.144333 542793.0625 190.163055 56385.707031 204.134857 4410.524414 204.937546 2498.760498 209.092743 8573.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016339056 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0113) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339056 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339056 SCANS=651 53.039192 1215.149536 54.379696 1046.295532 55.018391 5537.492188 55.05479 104873.828125 56.050011 65802.1875 56.058117 2384.930908 56.965317 8224.287109 57.033985 12853.325195 57.045269 1865.167847 57.057766 2955.859131 58.065636 52814.777344 60.044895 60815.6875 60.056118 49479.582031 60.081272 251772.359375 61.011093 9914.451172 61.028839 10785.508789 61.084671 3043.112549 62.118984 1199.289185 62.478725 2341.195557 67.054573 13646.280273 68.049889 5884.411621 69.033829 11204.697266 69.070259 30643.869141 70.029152 9335.898438 70.065498 137840.4375 71.049477 10722.509766 71.062416 1553.976685 71.068863 19104.548828 72.044739 45518.023438 72.064903 7038.32666 72.081116 2912643.0 73.028709 46264.265625 73.078117 8859.545898 73.084442 109937.039062 73.087494 2920.175781 74.023903 6648.135254 74.060349 91760.78125 74.07164 11303.78125 74.096855 2022.44458 75.063637 2567.220703 75.092033 2512.743896 76.039497 2921.97168 76.075966 7371.748535 79.054581 2028.799805 79.614639 1304.359131 80.049576 2197.740967 81.033676 5633.889648 81.653214 1247.94104 82.029175 1446.628906 82.065338 14261.90332 83.049431 9940.602539 83.060593 10976.290039 83.085732 1740.741943 84.044594 223943.796875 84.080963 1240511.125 84.959831 11236.878906 85.028557 34658.269531 85.031166 1387.021362 85.039764 7689.325684 85.047913 11635.28125 85.064964 40528.003906 85.07795 1596.580078 85.084305 46808.671875 86.032166 1455.966064 86.060173 52520.796875 86.068359 1427.281128 86.071388 3156.032471 86.096581 226102.734375 87.044197 63280.9375 87.055397 20187.376953 87.063477 1575.444824 87.099922 16277.982422 88.02636 8272.155273 88.039413 21025.158203 88.076019 2209.824951 88.95266 13169.90332 89.107475 2800.66748 90.055077 28015.40625 90.091415 1274.768311 94.026367 6317.320312 94.065254 9213.891602 95.013046 1419.631592 95.03418 1437.126709 95.049316 6073.823242 95.060493 8839.245117 96.005753 1698.207642 96.023972 1577.863525 96.044426 2321.190186 96.080948 8212.853516 96.529877 1450.866455 97.028618 21635.1875 97.031563 3016.800537 97.03981 1822.685181 97.052353 1214.615479 97.076065 1496.696655 98.008751 3240.520508 98.024017 1942.198975 98.060249 15049.286133 98.071449 20175.830078 98.096542 11430.010742 98.21814 1142.050781 98.975464 4932.826172 99.044281 10081.785156 99.055489 6267.573242 99.068352 1552.208618 99.091805 8885.398438 100.026512 3089.596924 100.039421 3197.140137 100.05088 10925.914062 100.075836 1065537.125 101.008675 10584.849609 101.034203 2444.541504 101.059906 17231.152344 101.070908 11036.238281 101.079254 59579.746094 101.107452 24233.605469 102.023895 2511.397217 102.055153 62022.710938 102.091583 14471.708984 102.970596 1451.676025 103.031952 11006.364258 103.039093 1528.113281 103.12336 1642.516968 104.053093 20571.816406 104.070786 13990.307617 104.107285 14536.200195 105.00367 2650.321533 105.110695 5478.347656 108.023781 5441.704102 108.081062 1531.121094 109.031799 5419.993164 110.023979 16643.777344 110.060379 10108.353516 110.071571 2767.263916 110.096687 1897.31665 111.02916 2524.405273 111.044243 10534.415039 111.055496 1323.594604 111.091965 14159.433594 112.039635 5926.375 112.050667 2155.630615 112.075989 52865.480469 112.087059 17336.351562 112.112381 30110.222656 113.008606 1436.856445 113.034821 1623.37854 113.059982 7969.058105 113.071251 7058.144043 113.107452 2695.364746 113.115753 1673.729126 114.055527 17762.373047 114.066559 308839.5 114.091698 338599.875 114.102791 5174.008301 115.050545 5059.055664 115.063583 5122.23584 115.069778 6104.484863 115.08683 27425.357422 115.095009 10406.389648 116.013992 1411.694946 116.019508 6444.868164 116.07093 51888.625 117.020744 2955.732178 117.029243 5447.640625 117.066261 2493.478027 117.074219 12139.537109 117.102562 151562.515625 118.026619 1987.466553 118.037308 16316.942383 118.057961 1394.588135 118.086594 20388.808594 118.106125 9524.772461 119.019341 18561.523438 119.036018 2514.835938 120.023888 1726.922852 121.031342 1452.909058 122.014114 7552.647461 123.029205 7613.587402 123.055794 2852.345459 124.036903 15718.011719 124.076202 13409.469727 125.107857 1500.110352 126.055412 16611.152344 126.066727 2471.499268 126.091805 237628.015625 127.024666 1477.636963 127.039261 5716.10791 127.050659 10088.117188 127.087067 22903.775391 127.09507 8591.749023 127.123489 5648.477051 128.01976 5891.799805 128.071045 141526.0 128.081573 3757.510742 128.107422 12642.716797 128.126709 7184.974121 129.003693 24536.941406 129.020493 1414.192505 129.02951 2985.550293 129.055054 7518.70166 129.06633 45887.0625 129.073761 9567.0625 129.102676 465325.59375 129.139297 9357.089844 129.979736 1628.065552 130.036118 6030.189941 130.050446 64510.605469 130.086792 843672.0625 130.10582 26687.496094 130.123154 37908.351562 130.98732 2625.567627 131.019348 18206.964844 131.03476 2337.364746 131.045654 6812.839355 131.053467 1991.283691 131.070755 5565.361816 131.083466 1474.334961 131.08432 1658.178467 131.090088 36507.441406 131.118439 14780.881836 132.0186 1603.503052 132.034698 1589.680298 132.066071 2454.476074 132.12178 1710.354614 133.035156 17382.576172 133.061279 7895.781738 134.03038 7437.683594 136.582321 1222.455566 137.019287 8089.916992 137.042252 1491.396362 137.542404 1338.13147 138.034775 13860.394531 138.09198 2115.654053 139.042511 15006.282227 139.087173 2753.638672 139.544205 1184.480591 140.053482 7144.90332 140.071274 6545.32373 140.082458 1914.824341 141.056427 1396.657227 141.066422 5598.283203 141.102859 10240.96875 142.035446 8331.93457 142.086731 80039.25 142.0979 6218.637695 142.106354 1581.256958 143.013947 2638.426025 143.019394 31245.613281 143.082108 7229.86084 143.089966 11116.600586 143.118362 54305.132812 143.997559 2008.419556 144.014893 23506.833984 144.020279 2271.570557 144.06601 9037.558594 144.077103 2519.654297 144.102386 86171.789062 144.113525 14857.539062 144.138779 51772.179688 145.016098 6330.98584 145.04982 2155.767822 145.061325 2347.378906 146.012238 2298.435059 146.030472 2644.795654 146.058182 20714.136719 146.071396 1763.637451 146.08165 2842.876709 146.165634 2417.179443 147.014343 39670.503906 147.02533 6421.552246 147.031433 6149.255371 147.040085 6230.374512 147.076828 34239.738281 147.113251 165307.671875 147.149612 9094.44043 148.004303 52203.125 148.009781 2532.679932 148.014877 2310.548096 148.027756 7612.027344 148.048203 10043.806641 148.060852 38876.773438 148.09726 3183.178955 148.116531 12833.573242 149.012512 6849.889648 149.997971 1461.109375 152.053482 1822.873169 152.070694 5933.143555 152.107773 1639.720703 153.055191 1779.426636 153.066284 2578.945068 153.102493 22577.308594 154.050598 1960.354614 154.061646 2446.401123 154.086563 41485.902344 154.123535 1722.416504 155.019272 13936.383789 155.081741 10787.668945 155.118118 11179.59375 156.029648 5229.06543 156.045212 1841.879761 156.077179 7420.527344 156.089569 5739.203125 156.885422 3222.131836 157.0345 2155.673096 157.046906 4440.744141 157.097351 11631.87207 157.108582 2448.088623 158.030197 5416.601074 158.09259 28723.449219 159.013901 1894.801514 159.076263 1944.081299 159.113129 1654.693237 159.54126 1524.236328 160.045914 1618.388794 161.02977 17258.792969 162.024673 24805.832031 163.026779 3177.554443 164.022522 2592.47998 164.070435 1785.883179 165.113281 5118.719727 166.002258 5937.154297 166.086761 5938.875977 167.019211 1770.139771 167.118256 1945.511841 168.045227 3123.433838 169.986191 2427.251953 170.030182 5991.724121 170.063736 58425.988281 170.081512 15229.93457 170.092758 30638.607422 170.100418 5266.624512 170.117767 11484.837891 170.165604 11150.570312 171.066833 2274.661377 171.076965 3002.170166 171.084366 1533.799194 171.113159 22259.681641 171.121674 7184.939941 171.149521 474393.84375 172.060654 2507.562744 172.072113 12247.741211 172.097137 69038.382812 172.108246 16372.701172 172.133636 8666.323242 172.145752 6811.966797 172.152771 50149.140625 173.03006 14516.102539 173.055695 4548.963379 173.09285 21664.90625 173.100006 2919.42041 173.128998 28277.992188 175.045502 15150.999023 175.1194 67558.84375 176.040863 6625.282227 176.122665 5713.888672 177.025009 2407.689697 180.018677 1482.486328 181.097305 1587.827637 182.129349 8129.154785 183.113495 28242.464844 184.013062 23214.443359 184.108643 6120.072754 184.116623 3040.650879 185.013763 2866.903076 185.030182 5659.936035 185.041718 1705.15625 187.145126 9673.788086 188.035248 10846.576172 188.054276 2651.241943 188.068008 3570.372559 188.074982 6213.712891 188.092316 67471.03125 188.103653 59107.277344 188.111771 18664.509766 188.128845 29737.925781 188.139908 9957.491211 188.147659 22413.080078 188.176407 372692.71875 189.016907 6868.095703 189.025284 5984.625977 189.062073 2220.062256 189.073898 28767.140625 189.087616 17976.652344 189.098801 39319.351562 189.124054 183793.5625 189.135162 36459.355469 189.16037 412252.03125 190.013275 12936.102539 190.026825 1736.084961 190.04863 4750.213867 190.057343 1917.256714 190.071381 1864.732178 190.096329 27778.677734 190.108093 121343.703125 190.119171 33302.617188 190.144394 259669.0 190.154465 8267.160156 190.162567 26490.683594 195.113495 2198.907959 203.040894 2387.579346 204.134644 5374.10498 209.09259 14839.111328 END IONS BEGIN IONS TITLE=CCMSLIB00016339057 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C2:0 (delta mass:42.0113) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=MQTAVJHICJWXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339057 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339057 SCANS=652 50.826912 1857.349976 51.715359 1782.743774 54.379868 2154.020264 55.054771 65054.042969 56.050133 21753.476562 56.058075 2518.947266 56.965282 8824.155273 57.034061 3553.770752 57.057766 2693.404785 57.729588 2203.654541 58.065742 86377.6875 58.332127 2102.812012 58.714741 2284.044922 59.069042 2480.923096 60.044926 31698.832031 60.056152 25987.792969 60.081326 70955.875 61.028847 2248.140137 62.861012 1972.714844 65.94725 1858.008789 66.016388 2011.4729 67.054672 5684.202637 68.694534 1903.354858 69.07032 13975.135742 70.065605 77004.257812 71.069 15416.191406 72.044708 58682.839844 72.081276 3577585.25 73.028816 19489.910156 73.078316 13578.251953 73.084526 131596.765625 73.945152 2117.679932 74.060478 26230.357422 74.071671 4647.817383 75.091904 3803.844238 76.076057 3113.620605 82.065231 2296.63623 83.049583 11566.775391 83.060707 3473.810059 83.342171 2251.714111 84.044792 114895.359375 84.080986 671726.8125 84.959892 14167.102539 85.028648 9647.0625 85.047981 3598.442627 85.065109 25689.119141 85.084457 22915.560547 86.060081 24713.376953 86.096497 96793.21875 86.992661 2851.116455 87.044243 12795.957031 87.055412 4872.747559 87.100121 7959.361328 88.039444 12902.452148 88.918442 2321.909912 88.952652 5217.943848 89.107635 2528.790039 90.054985 10849.155273 90.845627 2675.225586 93.889961 2543.193115 95.06057 3052.93042 97.028702 4824.800781 98.060364 8854.902344 98.071419 5340.919434 98.975807 8939.206055 99.05571 2590.813232 99.091721 3147.606689 99.460922 2491.111572 100.024529 3126.69458 100.075783 2165807.5 101.008667 3776.704834 101.060204 10993.876953 101.071289 12670.385742 101.079422 112668.945312 101.107422 24475.611328 102.055229 12240.8125 102.091423 9432.333984 104.070732 9427.946289 104.107498 4763.916992 105.003502 4339.48877 107.001305 3803.427979 110.060707 3400.610596 111.044746 17132.597656 111.091911 8622.287109 112.039749 5149.773438 112.075768 44052.128906 112.112335 69654.960938 113.060173 3155.74292 113.116066 4518.043457 114.055412 11952.824219 114.06234 3346.851318 114.066391 148287.765625 114.091797 411979.78125 115.039169 3245.439453 115.087173 16058.170898 115.09536 10692.084961 116.019699 10114.1875 116.071335 32216.439453 117.02063 3439.270508 117.074066 40222.082031 117.102898 342828.3125 118.035179 3074.013184 118.105652 16466.808594 118.727371 2249.133545 119.019196 17319.367188 119.036591 2424.589111 119.420006 2431.262451 122.013916 3624.682373 123.029495 2880.640625 124.025146 5081.947266 126.055527 3826.498291 126.091766 135370.078125 127.050743 2864.894531 127.087425 3178.612061 128.020004 10078.0 128.070847 64291.070312 128.081848 4522.338867 128.107285 9064.755859 129.00383 22263.320312 129.029587 2689.563232 129.055298 10705.974609 129.066315 44185.605469 129.074768 3253.4646 129.102585 445603.71875 129.138779 11554.40332 130.035782 2622.683838 130.050598 26167.554688 130.087097 354611.34375 130.10614 10714.407227 130.123001 35908.8125 131.019653 28306.425781 131.089996 11327.706055 131.118484 42198.511719 131.520279 4191.365234 131.526001 2697.637207 133.008514 2685.486328 134.030685 8261.508789 137.019806 11133.167969 138.018661 2787.366455 138.027115 2532.054688 138.034805 4373.541992 138.092514 2807.773682 139.008255 3241.219238 139.086792 2629.682617 140.053329 12381.753906 142.035568 18197.478516 142.086639 38287.8125 143.019836 19806.273438 143.08226 2557.266357 143.118729 40273.832031 144.014496 42175.941406 144.01947 2934.097656 144.102386 25293.507812 144.113785 5211.649414 144.139221 11284.724609 145.016434 4247.786133 146.003708 2774.464355 146.030487 3572.975586 146.081558 4122.48877 146.166168 2640.481934 147.014542 45885.378906 147.031525 10434.010742 147.077118 16399.863281 147.113541 121671.046875 147.149124 2604.529541 148.027527 5446.693359 148.060837 3280.384277 148.117249 4269.76416 148.218185 2610.696289 149.996887 3829.98291 151.047867 2696.794189 152.041443 5758.530273 152.070786 3934.73291 153.005356 3380.592285 153.102158 25122.966797 154.086319 17143.222656 155.018539 3640.224365 155.082642 2938.264893 155.118362 5334.28125 155.997086 3506.862061 157.097778 9589.558594 158.030151 9785.651367 159.014572 3597.661377 160.046616 4071.28833 161.029602 18323.414062 162.024567 50965.75 163.025955 5410.44043 166.002167 15697.298828 166.037674 2887.257568 170.029953 3675.621582 170.063583 92438.96875 170.070969 4893.929199 170.081482 11576.962891 170.092957 21137.064453 170.165482 27410.556641 171.06723 5629.614258 171.112869 27944.404297 171.149979 1115220.25 172.045517 3462.276123 172.072281 5686.199707 172.096924 49493.671875 172.108688 10475.757812 172.133316 4184.284668 172.146164 11153.317383 172.152466 107740.289062 173.030243 3403.271484 173.12851 16849.478516 176.040665 4100.034668 183.113724 26672.009766 184.012695 55909.851562 185.013535 3090.413086 185.030243 3086.411865 187.109039 2875.171631 188.041092 4752.255859 188.075333 14371.004883 188.092743 44010.828125 188.10347 34973.421875 188.112045 15702.618164 188.120605 2652.428711 188.129181 22789.109375 188.140182 8467.185547 188.149002 18537.359375 188.176849 978941.625 189.01709 18543.880859 189.025711 4827.422363 189.035568 2675.31543 189.042969 2738.790771 189.073792 13205.745117 189.087357 5186.444824 189.09845 25134.724609 189.124359 189089.390625 189.135452 29046.419922 189.16011 313458.34375 189.179703 112867.445312 190.096375 3639.398682 190.109039 31428.615234 190.119171 16204.947266 190.144867 51869.082031 190.156052 5677.490234 190.163513 4583.202148 209.092911 9482.206055 END IONS BEGIN IONS TITLE=CCMSLIB00016339058 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13) INCHIAUX=VEYYWZRYIYDQJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339058 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339058 SCANS=653 51.936134 1920.101196 55.054653 29191.646484 56.049961 26799.357422 56.965214 18871.306641 57.034008 3441.283203 58.065567 18654.294922 59.049629 4686.005371 60.044842 74949.148438 60.081249 21350.626953 67.054642 12747.863281 69.033989 4221.367188 69.070404 10650.625977 70.061829 5107.743164 70.065422 71564.84375 70.068993 3778.678223 71.049461 4122.125488 71.06971 3704.236816 71.073341 30122.505859 72.044647 54936.582031 72.081055 210698.5625 73.084366 5687.300293 74.023697 6259.997559 74.060478 4819.473633 76.039436 4517.65625 76.075958 16752.71875 77.6399 2478.607178 82.065109 23479.0 83.049355 18271.105469 83.060432 5630.944336 83.085709 12967.342773 84.044533 136079.765625 84.08091 2098696.75 84.959877 15942.486328 85.013573 5885.619629 85.028542 35629.332031 85.047867 3293.669678 85.064903 58264.769531 85.084198 56680.691406 86.031685 2876.587402 86.060104 69077.054688 87.044228 15504.036133 87.068008 11032.613281 87.756088 2153.050537 88.039383 16188.516602 88.075737 5218.62207 90.054886 16344.283203 96.080406 3160.972656 97.02832 4970.742188 98.060135 5529.160645 98.07122 3852.243652 98.096451 33821.167969 98.975388 3513.996582 100.039154 3440.443848 100.075668 82046.867188 100.990967 11141.46582 101.059647 42435.15625 101.070946 15774.572266 101.107353 63010.308594 101.113983 3683.41333 102.054993 34078.976562 102.091377 25442.683594 103.024048 41154.460938 108.044289 10441.060547 108.088364 3167.401367 110.060165 4269.522461 110.096855 2798.303955 111.044014 15983.12793 111.091698 6206.957031 112.039474 2826.196533 112.075676 85121.101562 112.111778 10902.96582 113.034698 6218.491699 113.059708 4716.730469 114.054962 10624.941406 114.091408 544402.0625 114.127617 6215.581055 115.086464 20094.921875 115.094688 12066.234375 116.070381 9545.53125 118.086235 149739.453125 119.001732 5063.950195 119.089043 3369.249756 121.034264 12415.400391 122.096649 6240.051758 124.036652 3446.454346 124.075722 3189.71167 124.11219 70727.34375 125.020729 35180.1875 125.096512 2919.806152 125.115585 12917.579102 126.055054 12801.661133 126.0914 1159600.125 127.08651 60509.671875 127.094872 40044.71875 128.070724 71037.851562 128.080627 4003.600586 128.10733 3926.854004 129.065567 29670.296875 129.102249 1773561.5 130.049927 461945.5 130.086288 787957.625 130.106262 61915.875 130.122635 95954.734375 131.053513 10370.036133 131.089905 21275.433594 131.125702 4481.486328 135.050293 4344.26123 142.086639 33810.171875 142.122742 815904.125 143.081116 4718.822754 143.090668 4323.530273 143.117523 92084.84375 143.12616 150719.703125 144.065353 12704.104492 144.077728 4381.518555 144.102005 226196.546875 144.112305 7498.895996 144.13829 16173.012695 146.036484 2777.286865 146.08107 4243.161133 147.050308 3204.747803 147.076691 16921.603516 147.112823 325389.6875 148.060287 10108.131836 148.115997 11953.358398 153.040009 10601.591797 153.102356 126868.84375 154.086517 34643.457031 154.105881 4387.38623 161.030365 22423.433594 161.985306 4263.446289 162.031113 2924.822998 165.00679 3713.051514 166.006287 3207.033691 170.080383 6028.214355 170.116959 10831.258789 171.076523 5756.749512 171.112686 92639.328125 171.149216 16592.199219 172.006393 18172.236328 172.06015 31147.65625 172.096832 182514.9375 172.111603 6089.229004 172.133148 15459.980469 173.091568 52873.042969 174.984909 5616.211426 179.023773 5000.243652 179.039963 23740.332031 184.996216 24088.859375 188.091156 28614.236328 188.128036 123905.265625 189.00058 34059.335938 189.020142 52427.796875 189.053864 12730.22168 189.074463 76740.648438 189.087662 7583.54248 189.123184 763383.125 189.159698 855087.0625 190.001297 4990.867676 190.016739 84706.921875 190.107086 70181.1875 190.125595 34183.820312 190.143524 104798.0 190.162537 34398.808594 202.988602 3327.091553 END IONS BEGIN IONS TITLE=CCMSLIB00016339059 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13) INCHIAUX=VEYYWZRYIYDQJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339059 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339059 SCANS=654 75.055962 9637.544922 76.076454 3353.355713 78.068741 3270.994629 79.054932 3695.880615 81.034103 4381.086914 81.070358 2423.394531 82.065819 9012.695312 83.049957 7545.706055 84.045082 199805.265625 84.081451 1213315.875 84.960434 2941.851562 85.028984 11650.688477 85.065346 24674.5 85.084908 6413.134766 86.060776 22779.541016 86.097076 347655.40625 88.039909 24575.021484 88.233154 2143.162109 90.055603 17714.777344 95.060661 2725.055664 95.086044 20247.730469 96.081688 2309.638428 97.028885 5235.580078 98.060593 5996.575684 98.09697 9970.757812 98.975708 2762.402832 99.044571 3280.8396 100.07621 89230.421875 101.060204 7698.425781 101.080025 2871.391846 101.107796 18915.486328 102.055473 96870.023438 102.081429 3860.429932 102.091881 14190.924805 105.071442 2413.896729 110.071724 9858.857422 111.044449 8122.637207 111.055977 4798.505859 111.092308 2365.2229 112.03978 5357.397461 112.076111 32098.117188 112.087807 2905.031738 112.112526 42626.34375 113.060036 5144.059082 114.055145 4247.614258 114.091713 47669.917969 115.039444 2650.421387 115.086815 9884.364258 115.094437 2373.533936 116.053276 3275.304443 116.071083 14983.982422 116.107216 2971.62085 116.986122 2967.802246 118.086594 61614.730469 121.076294 2202.127441 122.066025 7034.353027 122.568253 2280.362549 125.01963 5074.155762 125.059135 3014.514404 125.071297 4754.967773 125.107574 3238.348389 126.055588 11828.388672 126.091637 986188.125 127.095062 8962.292969 127.570366 5070.414551 128.071182 6897.300781 128.107712 4985.288574 128.214935 2543.37915 129.065765 7824.072754 129.102509 779003.875 129.568024 2260.962402 130.050095 207987.0625 130.086487 405835.75 130.12262 9753.939453 131.034317 4548.512695 131.086105 3974.826416 132.093063 1988.222534 132.102173 49546.003906 135.044495 3270.889648 142.086548 7594.004395 143.018753 4120.218262 143.062622 3299.150146 143.081345 8139.199219 143.090652 34865.902344 143.118042 118419.1875 144.065414 8498.279297 144.102203 12205.246094 144.11264 3694.356201 145.084274 4986.959961 145.579575 5114.990723 146.060837 6298.63916 146.797989 2795.834961 147.064056 23122.595703 147.11293 137575.609375 148.004135 7603.940918 148.060593 140891.71875 148.52916 2371.611328 153.053909 4297.633301 153.065292 3304.720215 153.102402 49579.757812 154.050018 5803.353027 154.086624 39076.460938 154.122681 52875.585938 154.536346 3019.524658 157.014709 2379.062988 157.046799 10018.43457 157.537735 4614.824219 158.997162 2588.1604 159.091614 4295.03125 166.585114 4494.230469 169.070038 3194.185547 171.063934 8868.727539 171.076752 6867.539062 171.112854 65400.191406 171.149261 8553.449219 172.096939 303501.65625 172.131989 15953.079102 172.151855 6592.299316 189.037323 3467.122803 189.073532 209013.78125 189.087753 34594.042969 189.102997 21658.603516 189.123245 401805.375 189.159775 192937.40625 189.177994 10726.97168 END IONS BEGIN IONS TITLE=CCMSLIB00016339060 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13) INCHIAUX=VEYYWZRYIYDQJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339060 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339060 SCANS=655 55.018581 2780.426758 55.054935 41058.738281 56.050156 40932.089844 56.268978 3865.83252 56.965534 20224.517578 57.034096 4495.133789 57.045353 33688.347656 58.065857 43129.070312 58.998394 4003.493652 59.073677 3364.189941 60.045124 32644.279297 60.056351 16050.572266 60.081432 172672.875 61.084633 4456.353027 61.784367 2868.884766 62.060448 4967.290039 67.054985 26146.1875 68.982643 26917.384766 69.033928 3308.835205 69.070404 21538.208984 69.174728 2593.386963 69.875359 6925.47168 69.879372 13037.654297 70.01432 4613.706055 70.029266 13434.462891 70.065689 496258.40625 70.980278 5007.550293 71.049561 6847.692871 71.069 19814.779297 72.044884 22678.447266 72.081314 769242.1875 73.084633 30973.328125 74.024055 13568.330078 74.060608 45592.304688 74.0718 123989.570312 76.07637 6880.632324 82.013885 3263.822021 82.065689 17654.246094 82.57695 2777.269043 82.998161 5330.916504 83.009521 35600.011719 83.049744 6759.565918 84.044884 59492.207031 84.081207 1453252.5 84.960335 3502.416504 85.013885 5503.939453 85.028786 37026.429688 85.065277 30426.166016 85.084549 73642.585938 86.060463 18685.451172 86.09684 89969.554688 86.993042 26743.517578 87.044464 13808.432617 87.055847 3089.216309 87.099846 3918.125732 88.021721 6563.524902 88.039612 13428.585938 88.076088 18392.154297 88.990677 6376.779297 90.055237 19662.792969 95.049438 3166.081055 95.060654 4942.810059 98.008987 5764.702148 98.060295 15093.429688 98.096382 3671.031982 100.024796 26709.017578 100.035713 20706.117188 100.075981 421334.03125 100.25106 2732.562256 101.009438 45356.449219 101.019821 218364.921875 101.060028 23065.822266 101.07917 26149.330078 101.10759 20831.162109 102.009483 4955.340332 102.020744 26402.386719 102.040215 18785.501953 102.054901 21601.78125 102.091644 41628.542969 103.017464 21661.855469 103.023842 7181.813477 103.040504 2780.086914 105.003357 6121.487305 105.963036 22921.851562 110.060493 3863.751221 112.024445 17725.205078 112.075729 63333.898438 112.083359 2902.556396 112.087387 11240.094727 112.112206 17169.722656 112.895218 2830.329346 113.008446 30375.664062 113.060318 3984.228516 113.079025 3389.908203 114.054688 3388.305908 114.065964 16793.462891 114.091591 48127.691406 115.023964 7023.257812 115.086479 31519.386719 116.019455 11744.261719 116.034454 3236.388916 116.070679 158469.859375 117.074188 7229.44043 117.102295 52003.933594 118.035271 2865.186279 118.038269 2758.061279 118.045959 21997.267578 118.086288 42744.308594 119.019104 22785.328125 119.030251 166221.0625 120.031006 14504.801758 120.065536 14255.710938 121.027855 14106.05957 122.924606 17748.742188 124.036278 4052.370361 124.075867 3026.641846 126.091446 168984.859375 127.086441 6814.172363 127.094826 11360.208984 128.018753 6184.496582 128.070541 29435.679688 128.10704 3507.579346 129.003387 29133.554688 129.014481 150448.203125 129.035934 3797.794189 129.066376 4557.40625 129.102203 431275.4375 130.015686 23282.263672 130.034943 109506.546875 130.049347 27842.933594 130.086243 449091.375 130.106293 31092.878906 131.001251 6495.248535 131.011215 10324.020508 131.019424 49795.761719 131.035706 12061.456055 131.089874 34608.871094 131.117767 5544.18457 132.06517 12834.503906 132.07666 7023.246582 132.101944 4881.630859 133.034439 20553.873047 133.096924 12869.506836 134.044922 4690.420898 137.040115 22685.681641 140.053223 3383.135742 140.070999 3911.746338 142.034607 5950.873047 142.086258 21860.902344 142.122391 4090.673096 143.018524 4169.161621 143.041458 33144.28125 143.118073 14499.452148 144.014526 32467.076172 144.025162 4870.633301 144.041306 3433.983398 144.063354 4519.153809 144.10173 26115.927734 144.113098 73188.960938 144.138077 14607.546875 146.011642 4089.9646 146.030319 3734.852051 147.014557 16371.737305 147.024857 380146.75 147.112732 76940.703125 147.991089 6208.118164 148.003479 5320.529785 148.02597 56214.621094 148.045197 24288.685547 148.116318 3218.323975 149.022446 27246.597656 149.952255 6556.648926 150.547241 3498.92041 153.101883 30395.019531 154.085876 21259.810547 156.102249 5032.736328 156.885452 13317.381836 158.029785 46810.257812 158.091995 34570.070312 159.013763 38665.003906 159.095322 3670.263184 160.063354 3959.962891 161.029831 6140.291016 161.052002 92821.742188 162.024307 6236.249512 162.052765 12368.000977 163.049316 3975.197266 163.986221 38728.574219 164.986099 4554.756836 165.035278 25058.658203 166.001663 228414.8125 167.002686 31174.646484 167.998383 26706.886719 170.063202 32533.611328 170.117203 7269.921387 171.111191 23862.265625 171.149002 133057.1875 172.045547 3219.092285 172.058914 3723.066895 172.096085 88445.3125 172.108582 16591.017578 172.152374 18064.091797 173.02858 4854.732422 173.090958 6241.59082 176.040283 18883.716797 177.024384 32126.228516 179.062408 20611.074219 181.996674 19879.207031 184.012283 249393.765625 185.013306 39607.980469 186.009705 36271.324219 187.107864 16736.207031 187.144302 17324.755859 187.957443 25585.560547 188.035294 6332.324219 188.057205 4059.175049 188.074188 3282.588135 188.091339 12419.015625 188.127579 15365.200195 188.175705 138375.203125 188.911453 11219.026367 189.017975 31270.234375 189.046204 13557.543945 189.072968 4231.655273 189.122864 212832.96875 189.134995 143707.84375 189.159592 129219.085938 189.178421 18558.320312 190.021881 4294.485352 190.106812 42574.636719 190.124847 12842.640625 190.141357 11841.919922 190.162888 13033.5 191.048843 6413.144531 191.076965 31944.486328 191.138779 14875.982422 204.931381 3255.989258 207.028198 18328.457031 209.350677 3298.000244 END IONS BEGIN IONS TITLE=CCMSLIB00016339061 PEPMASS=190.07 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C2:0 (delta mass:42.0096) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339061 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339061 SCANS=656 53.00198 13992.733398 53.002163 37820.496094 53.002346 66178.429688 53.002529 80124.03125 53.002712 68032.78125 53.002895 38339.722656 53.003078 11909.519531 54.452217 15317.082031 54.452408 30016.072266 54.452599 39613.914062 54.452789 36756.207031 54.45298 23039.144531 55.04953 17237.367188 55.049725 29066.595703 55.049919 33099.707031 55.050114 26767.761719 55.050304 14633.845703 56.048656 23313.240234 56.048855 28572.738281 56.049053 138045.71875 56.049255 562135.1875 56.049454 1281532.5 56.049652 2061896.125 56.04985 2224078.25 56.050049 1503380.125 56.050247 778026.6875 56.050449 235090.984375 56.050648 77017.976562 56.050846 51503.15625 56.051044 33684.835938 56.051262 39783.199219 57.052784 22687.806641 57.052986 39020.210938 57.053192 44788.632812 57.053394 35778.222656 57.0536 19009.046875 58.744488 11173.902344 58.744701 30441.103516 58.744915 43746.882812 58.745129 40756.378906 58.745342 24451.037109 58.745552 7835.87207 62.246468 15022.742188 62.2467 28595.15625 62.246933 34517.589844 62.247166 27503.833984 62.247398 12799.532227 66.299225 13839.996094 66.299484 25645.117188 66.299736 30836.390625 66.299995 26088.117188 66.300247 14932.427734 67.852089 16845.460938 67.852348 27157.306641 67.852615 32682.306641 67.852882 29843.441406 67.853149 19540.818359 68.057175 17365.738281 68.057442 26373.681641 68.057709 31295.503906 68.057976 28875.048828 68.058243 19620.169922 72.338417 19309.128906 72.338707 28669.369141 72.338997 32404.3125 72.339294 27480.992188 72.339584 16143.356445 78.00428 22274.650391 78.004608 32430.925781 78.004936 35950.90625 78.005257 31382.751953 78.005585 21110.169922 84.023216 8919.65625 84.023582 29018.064453 84.023949 58053.429688 84.024307 75018.015625 84.024673 65997.976562 84.02504 38737.175781 84.025406 13369.306641 84.04184 9280.298828 84.042206 216796.875 84.042572 287892.6875 84.042938 949985.6875 84.043304 3556141.5 84.043671 10207309.0 84.044029 17315646.0 84.044395 21823672.0 84.044762 16531135.0 84.045128 9537180.0 84.045494 3113414.5 84.04586 893314.625 84.046227 382857.0625 84.046593 334468.25 84.046959 144135.203125 84.047325 23260.873047 84.064507 16544.015625 84.064873 34834.65625 84.065231 55666.070312 84.065598 61072.773438 84.065964 44970.234375 84.06633 18936.914062 84.079109 10475.860352 84.079475 75087.59375 84.079842 306980.34375 84.080208 643664.4375 84.080574 1004918.1875 84.08094 1005757.5 84.081306 648862.875 84.081673 313383.0625 84.082039 87941.5625 84.082405 26254.679688 85.026993 3629.759277 85.027367 69319.015625 85.027733 185951.90625 85.028107 311264.4375 85.028481 346783.4375 85.028854 237445.796875 85.029221 123734.359375 85.029594 32833.414062 85.029968 1618.747314 85.076561 14019.517578 85.076935 37887.171875 85.077301 68580.992188 85.077675 86703.96875 85.078049 80163.820312 85.078423 53868.050781 85.078796 24506.931641 85.082169 19281.8125 85.082542 40641.859375 85.082916 155253.921875 85.083282 522196.1875 85.083656 979703.6875 85.08403 1405316.25 85.084404 1233516.625 85.084778 750704.8125 85.085144 304818.5 85.085518 75531.875 85.085892 26077.611328 102.052048 15325.84668 102.052536 31116.064453 102.053024 136020.25 102.053513 540158.1875 102.054001 1493845.375 102.054489 2518984.75 102.054977 3104222.5 102.055466 2312402.75 102.055962 1317849.125 102.05645 423254.125 102.056938 118442.671875 102.057426 49287.273438 102.057915 41762.070312 102.058403 13621.841797 114.406052 22928.523438 114.406631 35921.496094 114.407211 38646.730469 114.407791 29514.167969 114.408371 14861.398438 126.052742 12680.467773 126.053413 37678.660156 126.054085 66524.640625 126.054756 80890.867188 126.055428 70845.429688 126.056099 43942.472656 126.05677 18326.408203 126.088997 20062.910156 126.089668 64333.707031 126.09034 137263.21875 126.091011 212057.390625 126.091682 207665.1875 126.092354 132486.78125 126.093025 61965.949219 126.093697 17166.566406 127.091331 16361.448242 127.09201 33973.617188 127.09269 133443.046875 127.093369 377849.40625 127.094048 639907.875 127.094727 777105.9375 127.095406 564068.5625 127.096085 307965.53125 127.096764 94158.578125 127.097443 29564.382812 127.098122 16678.359375 130.043976 16591.744141 130.044678 29655.800781 130.04538 172042.234375 130.046082 293007.9375 130.046783 428248.75 130.047501 1408490.75 130.048203 4857586.5 130.048904 9648008.0 130.049606 14576765.0 130.050308 13944303.0 130.05101 8834524.0 130.051712 4090739.25 130.052414 1158190.75 130.053116 406159.09375 130.053818 348337.96875 130.05452 230125.015625 130.055237 107989.960938 130.055939 26139.035156 143.819794 17188.972656 143.820618 29169.791016 143.821426 33789.773438 143.82225 28731.820312 143.823074 17977.769531 144.062241 16532.451172 144.063049 84970.28125 144.063873 268401.53125 144.064697 465983.125 144.065521 603975.6875 144.06633 465864.84375 144.067154 271965.0 144.067978 89775.414062 144.068802 28015.9375 144.11882 13731.50293 144.119629 31165.984375 144.120453 48232.464844 144.121277 53253.574219 144.122101 41066.886719 144.122925 19980.384766 148.055679 28502.716797 148.056534 58826.566406 148.057388 223338.78125 148.058243 798505.3125 148.059097 1655898.75 148.059952 2574101.75 148.060806 2594563.25 148.061661 1688263.25 148.062515 830868.875 148.06337 244771.28125 148.064224 80434.734375 148.065079 54446.679688 148.065933 24910.621094 161.862198 17106.316406 161.863174 28756.253906 161.864151 34197.167969 161.865128 29065.326172 161.866104 15671.37793 169.313477 19684.927734 169.314514 32809.191406 169.315567 39197.230469 169.316605 34823.261719 169.317657 22276.603516 172.056427 32412.115234 172.057495 157050.59375 172.058563 350061.0 172.059631 558758.1875 172.060699 592539.0 172.061768 400693.28125 172.062851 208545.96875 172.063919 66224.039062 172.064987 20187.632812 190.067322 21295.181641 190.068573 49221.683594 190.069809 106418.273438 190.071045 151651.546875 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24174.650391 130.046127 31151.595703 130.046829 39866.625 130.047531 135246.921875 130.048233 480462.84375 130.048935 962276.3125 130.049637 1460860.0 130.050339 1407833.25 130.051041 895743.625 130.051743 420025.71875 130.05246 122498.445312 130.053162 43507.75 130.053864 33729.691406 130.054565 18743.478516 130.055267 6075.729492 130.055969 2255.631104 130.056671 0.0 130.0578 0.0 130.058502 0.0 130.059219 0.0 130.059921 0.0 130.081024 0.0 130.081726 0.0 130.082428 0.0 130.08313 0.0 130.083832 1254.24646 130.084534 3165.907471 130.085236 10264.520508 130.085953 18824.066406 130.086655 25938.158203 130.087357 20552.232422 130.088058 11480.056641 130.08876 2453.222412 130.089462 0.0 130.089752 0.0 130.090454 0.0 130.091156 0.0 130.091858 0.0 130.101013 0.0 130.101715 0.0 130.102417 0.0 130.103119 0.0 130.103821 1184.87085 130.104523 2822.881592 130.105225 4249.657227 130.105927 4532.283203 130.106644 3473.377686 130.107346 1816.373413 130.107925 0.0 130.108627 0.0 130.109329 0.0 130.110031 0.0 131.083237 0.0 131.083954 0.0 131.084656 0.0 131.085373 0.0 131.08609 970.261841 131.086792 2156.841553 131.087509 9645.207031 131.088226 27445.021484 131.088928 46411.269531 131.089645 56826.128906 131.090363 41721.921875 131.091064 23422.242188 131.091782 7482.734863 131.092484 1879.079834 131.093338 0.0 131.094055 0.0 131.094757 0.0 131.095474 0.0 140.007965 0.0 140.008743 0.0 140.009537 0.0 140.010315 0.0 140.011108 1370.235718 140.011887 2338.529541 140.01268 2727.905518 140.013458 2322.427979 140.014252 1363.256226 140.015091 0.0 140.015884 0.0 140.016663 0.0 140.017456 0.0 143.111755 0.0 143.112564 0.0 143.113388 0.0 143.114197 0.0 143.115005 629.154358 143.115814 2216.67627 143.116638 4982.269531 143.117447 10598.02832 143.118256 11415.913086 143.119064 7395.378418 143.119873 3488.11792 143.120697 1571.753906 143.12146 0.0 143.122284 0.0 143.123093 0.0 143.123901 0.0 144.059052 0.0 144.05986 0.0 144.060684 0.0 144.061508 0.0 144.062332 2132.610596 144.063141 10314.112305 144.063965 31033.361328 144.064789 53038.972656 144.065613 67607.929688 144.066422 51669.335938 144.067245 30046.054688 144.068069 9874.024414 144.068893 2501.258057 144.069702 555.622681 144.070557 0.0 144.071381 0.0 144.072205 0.0 144.073013 0.0 144.109116 0.0 144.109924 0.0 144.110748 0.0 144.111572 0.0 144.112396 633.541687 144.11322 4028.885254 144.114029 11099.769531 144.114853 17183.796875 144.115677 15320.442383 144.116501 9255.979492 144.11731 3299.113525 144.117889 4356.955566 144.118698 18210.642578 144.119522 51388.835938 144.120346 85897.25 144.12117 106934.578125 144.121994 80648.882812 144.122803 46618.503906 144.123627 16688.972656 144.124451 5046.509766 144.125275 539.30249 144.126282 0.0 144.127106 0.0 144.12793 0.0 144.128754 0.0 148.051544 0.0 148.052399 0.0 148.053253 0.0 148.054108 0.0 148.054962 2039.440796 148.055817 3074.278809 148.056671 5288.605957 148.057526 22639.162109 148.05838 82353.078125 148.059235 163804.21875 148.060089 247604.0 148.060944 237733.703125 148.061798 151517.3125 148.062653 71320.398438 148.063507 21364.236328 148.064362 7127.066406 148.065216 4152.528809 148.066071 256.076508 148.066956 0.0 148.06781 0.0 148.068665 0.0 148.069519 0.0 148.11055 0.0 148.111404 0.0 148.112259 0.0 148.113113 0.0 148.113968 1913.777222 148.114822 4386.54541 148.115677 6555.657227 148.116531 6702.937012 148.117386 4687.766113 148.11824 2097.921387 148.119217 0.0 148.120071 0.0 148.120926 0.0 148.12178 0.0 159.783005 0.0 159.783966 0.0 159.784912 0.0 159.785873 0.0 159.786835 1101.206909 159.787796 2123.293213 159.788742 2695.873047 159.789703 2363.888916 159.790665 1357.084961 159.791672 0.0 159.792633 0.0 159.793579 0.0 159.79454 0.0 171.070084 0.0 171.071152 0.0 171.072205 0.0 171.073273 0.0 171.074326 1614.927246 171.075394 2767.13916 171.076462 3344.834229 171.077515 2983.2771 171.078583 1908.73938 171.07933 0.0 171.080399 0.0 171.081451 0.0 171.08252 0.0 172.05127 0.0 172.052353 0.0 172.053421 0.0 172.054489 0.0 172.055557 0.0 172.056625 2902.736328 172.057693 14284.390625 172.058762 28425.03125 172.059845 42481.980469 172.060913 39342.902344 172.061981 24847.228516 172.063049 11631.970703 172.064117 3596.001709 172.065186 736.680664 172.066711 0.0 172.06778 0.0 172.068848 0.0 172.069916 0.0 190.06282 0.0 190.064072 0.0 190.065308 0.0 190.066559 0.0 190.067795 2096.545654 190.069046 4790.987305 190.070282 10077.665039 190.071518 10132.358398 190.072769 6097.705566 190.074005 2552.825439 190.075256 840.87677 190.076508 0.0 190.077744 0.0 190.078995 0.0 190.080231 0.0 190.112549 0.0 190.1138 0.0 190.115036 0.0 190.116287 0.0 190.117523 1261.2323 190.118774 6002.847656 190.12001 10980.081055 190.121262 11513.207031 190.122498 21333.394531 190.123749 65953.273438 190.124985 138830.890625 190.126236 215749.484375 190.127472 218355.328125 190.128723 141254.0 190.129959 68270.085938 190.131195 19209.460938 190.132446 6260.749023 190.133682 4180.004883 190.134933 1420.420532 190.136169 0.0 190.137421 0.0 190.138657 0.0 190.139908 0.0 212.115814 0.0 212.117279 0.0 212.118744 0.0 212.120209 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339063 PEPMASS=190.07 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C2:0 (delta mass:42.0099) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339063 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339063 SCANS=658 59.049767 15005.779297 59.203285 1902.478027 60.081532 28249.21875 61.682556 1860.152222 62.060493 13946.069336 69.034065 3766.59668 70.065704 3241.675781 71.013313 10865.59668 72.081383 4179.427734 73.029129 3128.668457 80.24324 2120.042236 81.033897 3564.354736 83.04953 2468.807861 83.060936 2818.896973 84.044762 144242.390625 84.081146 65959.3125 84.959953 3753.41626 85.028679 13918.618164 85.048157 2403.482422 85.084358 5264.727051 86.096695 15691.672852 90.021774 2109.331055 93.841003 1959.397705 99.044289 4711.225098 101.626129 2094.164551 102.055099 49886.03125 105.477654 1978.82373 112.075615 17811.416016 114.96804 2370.775146 116.070129 2427.247559 126.09124 66604.679688 126.099998 3559.751709 127.094666 4830.470215 128.07045 14918.683594 128.078918 2584.492188 130.049576 404095.53125 130.085754 21988.785156 131.001526 5522.140137 131.052933 16564.654297 132.101746 4704.946777 143.117828 13197.836914 144.065445 5200.940918 145.099991 2500.765381 148.060013 66783.65625 148.07164 3084.425537 149.011948 5328.75293 149.023148 29563.775391 162.988968 13280.598633 172.060089 4023.459961 172.096283 25383.195312 173.096268 2536.138672 174.075516 21748.662109 175.974274 2626.187012 185.6828 2501.920654 189.072723 3001.463623 189.124527 14054.09375 189.159866 11050.771484 190.107376 25010.15625 191.045013 4677.405762 191.102997 3565.000977 END IONS BEGIN IONS TITLE=CCMSLIB00016339064 PEPMASS=190.072 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C2:0 (delta mass:42.0117) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339064 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339064 SCANS=659 72.992477 2609.454834 74.024185 7930.707031 75.835915 435.880951 77.208664 508.187744 78.958481 2298.703613 82.024574 727.854248 82.029297 18594.386719 83.049652 642.928162 84.044983 40871.820312 85.029037 16160.902344 85.466965 447.07547 86.582161 507.640381 87.008339 23727.632812 94.029488 5674.104492 101.951469 813.738525 102.05574 3307.812012 102.948616 4679.668457 104.842552 587.904053 111.008675 64850.902344 111.044777 569.024658 112.040245 6455.17041 128.007111 933.61731 128.03595 761.75061 129.019318 3371.586182 130.050827 50583.769531 146.045746 3896.871582 146.060471 719.551453 146.898392 2031.64624 146.938797 572.393799 147.030685 761.784363 148.061325 8237.334961 154.999496 652.773438 155.035202 519.855957 161.893661 936.97168 162.893295 2215.730225 190.053864 1057.674194 190.072342 7486.178223 191.019394 5826.486816 END IONS BEGIN IONS TITLE=CCMSLIB00016339065 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C4:0 (delta mass:70.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C8H15NO4/c1-3-4-6(11)9-7(5(2)10)8(12)13/h5,7,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t5-,7+/m1/s1 INCHIAUX=AMFCTBFEZLOQFN-VDTYLAMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339065 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339065 SCANS=660 53.002548 1109.709473 55.018414 1828.405029 56.049961 150693.3125 56.965313 7593.003418 57.033951 6249.617188 57.053387 4709.999023 58.065659 2663.46875 60.044846 2217.302002 67.05468 1807.441406 69.03373 4916.895508 69.070236 4872.719727 70.028877 1121.603516 70.065475 5694.265625 71.049416 241631.40625 72.052757 12843.536133 72.081169 9863.793945 73.028755 8928.726562 74.060272 502385.59375 74.299812 1039.250122 75.055511 1959.541138 75.06356 17001.021484 76.039467 1369.150635 79.054565 9309.246094 81.033455 1789.724487 81.070061 5203.490234 83.049011 8237.367188 84.044495 18960.945312 84.080833 13711.316406 84.959511 1797.021729 85.028625 4796.786133 86.060165 1917.440674 86.096504 467055.09375 87.094238 2277.438965 87.099754 36757.652344 91.054237 5163.570801 95.048988 2635.323975 97.028381 2416.804688 98.060295 1630.5896 98.096558 1866.321167 98.955528 1221.875244 99.909019 1129.796997 100.039352 1766.286011 101.059715 1728.212891 102.054947 553925.875 103.052261 1901.04541 103.058304 21854.134766 105.962997 8024.596191 107.049133 27363.794922 107.085411 1559.615723 108.052551 1546.45105 109.06488 8839.40918 111.043587 9036.208984 111.091888 4131.849121 112.075447 1536.578979 114.03727 1229.568359 114.054985 1419.595947 116.966103 8198.438477 118.064697 11250.658203 118.086449 4304.312012 120.065483 1073580.25 121.060692 2041.474365 121.068909 55302.019531 121.966057 24180.804688 125.059891 4576.560547 126.091293 21092.40625 127.07579 2257.869385 127.094681 1780.781128 128.04953 34821.335938 128.069962 1996.966919 129.054642 16816.533203 129.101959 6032.333496 130.086273 1997.407227 130.122574 12778.185547 132.101852 303065.34375 133.064926 1745.874512 133.10556 27250.908203 134.106384 1726.158569 135.043808 10902.491211 136.034027 1343.537842 136.525574 1367.865723 137.059692 26327.964844 139.981705 13396.240234 141.025375 2877.797607 142.508148 5464.928711 143.117859 177327.78125 144.044479 6615.111328 144.065231 2607.024414 144.102081 26517.015625 144.12117 19320.322266 144.138229 3891.219971 144.981277 1488.290039 145.064529 1525.088867 146.059982 437251.71875 147.0634 45012.117188 147.54657 1610.232422 148.040115 1777.356201 153.054626 2838.445312 154.086472 7854.503418 154.968414 1514.182129 155.070175 7724.140625 155.081635 5429.067383 156.089767 11955.089844 158.046539 1546.055786 159.026245 2408.342041 159.517471 1651.055786 162.054855 46043.171875 162.523865 1411.092407 163.038376 1440.695312 163.05864 5484.041016 166.981705 1396.936401 167.963745 2551.793213 167.977066 23418.310547 168.031387 6227.501953 168.523407 5693.771973 171.066299 1776.571167 171.112625 2821.360352 172.039398 6738.734375 172.096802 46372.480469 173.081177 10848.782227 173.100266 5243.011719 177.528336 5293.447754 186.533752 2802.875244 189.027588 1692.761597 189.06871 9388.424805 189.102509 4700.23291 189.123505 15116.027344 190.001755 1247.685669 190.050232 11118.107422 190.070312 1352.534912 190.086945 7253.822754 190.107452 24722.162109 190.143814 5577.91748 191.034424 1373.219727 191.081619 2147.213379 191.118546 10059.732422 195.540741 1452.171509 END IONS BEGIN IONS TITLE=CCMSLIB00016339066 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C4:0 (delta mass:70.0419) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C8H15NO4/c1-3-4-6(11)9-7(5(2)10)8(12)13/h5,7,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t5-,7+/m1/s1 INCHIAUX=AMFCTBFEZLOQFN-VDTYLAMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339066 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339066 SCANS=661 70.065804 24170.511719 70.06945 1588.602905 71.049843 35186.957031 71.069389 1264.229614 72.081238 1052.885132 74.060677 1682.66394 74.097298 1576.407715 76.039955 12758.727539 81.034012 1506.758423 82.065865 989.855286 84.044975 159547.984375 84.077385 1902.599365 84.081345 108109.414062 85.028976 28870.25 85.065338 175286.828125 86.097 2173.122803 88.039825 11305.96875 88.076241 1888.741821 89.246284 798.354675 95.049538 1749.280396 95.060913 2823.261719 96.045319 1096.394165 98.060402 5267.168457 98.096832 40843.648438 102.055351 310827.6875 102.091705 166689.625 103.03933 27412.455078 103.054253 952.292053 106.06543 1140.621216 107.0494 2765.817871 107.90564 1289.909302 110.071442 4166.205566 112.075912 3992.985107 113.059601 1327.312134 116.070412 1457.445068 116.107346 3891.72998 117.069992 1174.56189 118.065666 2764.507812 120.065735 152962.71875 122.071785 2200.439697 124.086937 9397.174805 126.055573 1531.747803 126.091415 8227.415039 130.065338 13645.27832 130.086548 3122.442139 131.070435 4423.125 143.926697 2210.327148 144.081787 51008.769531 144.101913 353932.5625 148.077362 1798.579712 148.096741 56979.007812 149.940186 1215.668091 156.077148 1336.221069 162.054947 23114.148438 162.090759 1968.243896 166.607285 1870.134888 166.943237 3681.099365 168.077011 2742.645996 172.07486 2843.829834 172.096924 33796.617188 190.049469 9381.146484 190.086227 27921.802734 190.107071 22182.816406 190.122513 3023.356201 190.134796 3484.841064 END IONS BEGIN IONS TITLE=CCMSLIB00016339067 PEPMASS=190.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C4:0 (delta mass:70.0421) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C8H15NO4/c1-3-4-6(11)9-7(5(2)10)8(12)13/h5,7,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t5-,7+/m1/s1 INCHIAUX=AMFCTBFEZLOQFN-VDTYLAMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339067 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339067 SCANS=662 53.002251 5085.860352 54.611053 2771.612793 56.049686 46695.0625 56.053944 3205.604492 60.044621 15765.433594 63.273689 2527.767578 65.097519 3014.01416 67.054298 6442.081543 69.069778 8095.265625 70.065125 14845.348633 70.073387 4371.47998 71.049171 74321.375 73.473953 2988.479248 74.023613 6961.855957 74.06002 178302.296875 79.054131 14159.357422 84.044304 8387.119141 84.080757 23403.34375 85.064705 38692.125 86.088562 5023.414551 86.091026 5568.943848 86.09639 278571.875 87.093697 22122.732422 87.099686 354770.8125 88.039268 160562.359375 90.14801 3261.319824 98.096413 96017.507812 102.054932 112571.40625 102.085327 4296.113281 102.091446 30608.703125 103.054222 59106.039062 107.049164 39994.699219 110.071907 3810.974854 116.07058 8135.212891 120.065529 209915.484375 120.079376 30463.097656 126.091377 11047.708008 130.086456 3788.503662 131.049011 33370.363281 133.105103 3653.134521 144.101883 767500.0 145.075958 13382.010742 148.096588 15362.709961 149.060074 8150.116211 154.085678 6670.59082 172.096802 33211.199219 173.070633 4313.936035 190.050079 5706.940918 190.085052 7969.578613 190.107422 22936.384766 190.126923 17915.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016339068 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CSCCC(NC(C)=O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339068 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339068 SCANS=663 55.018078 2842.868896 55.054466 1614.259766 55.842621 1754.436523 55.932579 1930.614746 55.934734 33185.816406 56.049835 198669.75 56.965008 2592.95166 57.033749 6257.912598 58.995296 33727.851562 59.818523 1654.27417 61.01091 114731.28125 61.028576 2248.75 64.152954 1732.368408 67.054207 1720.336548 68.049561 17314.314453 69.069923 1982.834961 70.065117 16112.748047 71.92926 3260.256836 72.044563 1756.159424 72.080833 18781.904297 72.937202 34143.132812 74.02356 13534.461914 74.060181 12492.628906 74.952866 2919.053467 79.054199 2934.473145 81.033676 3054.762207 82.064911 2074.477051 82.677216 1485.986816 84.044273 3573.126465 84.080795 30513.216797 85.028397 2160.531738 86.005905 77444.039062 86.06012 16339.90625 86.096466 38562.824219 86.98983 10110.811523 87.026207 7573.495605 88.039207 28919.046875 89.939873 3661.610352 90.947777 54125.253906 90.953209 1875.955444 91.054138 7929.426758 94.065117 4103.418457 95.048935 2189.33252 95.060204 3042.533691 98.060112 223076.859375 100.021622 31247.333984 101.005577 2119.473633 102.054993 26708.75 102.947784 3523.98999 103.054184 2050.201904 104.052895 282637.9375 105.000618 25093.542969 105.069733 10794.891602 105.934639 1829.720703 107.950348 14822.389648 108.95813 3090.710693 110.071251 35737.652344 111.073425 2140.003174 114.947174 2199.999756 115.955391 9370.855469 117.057251 2188.570068 118.031769 2443.537354 118.064674 11929.942383 118.94265 12652.780273 120.080902 17210.107422 121.064812 7576.060059 121.083862 4057.91748 125.960617 2411.599854 128.016602 17581.023438 128.049347 11554.68457 129.0 2479.300781 129.069946 2361.452148 129.101715 3434.032227 132.011475 52656.789062 132.04567 20070.90625 132.958389 49827.125 133.022232 3691.446045 133.031891 110835.953125 133.041931 4070.590576 133.966187 74036.851562 135.945389 3388.179932 136.075912 2609.578369 136.952988 2896.40918 144.065598 241361.40625 145.965805 8124.52832 146.027222 95695.46875 146.060089 366612.71875 146.096466 39078.300781 147.010727 2025.035767 147.0439 2348.217773 148.075165 1864.515869 150.058304 130166.171875 150.091187 3328.10791 150.96933 2014.184204 151.976669 57077.273438 156.076767 24685.669922 160.953293 30068.689453 161.960724 21804.068359 163.976395 7628.422852 163.988068 6632.250488 164.070663 5018.756348 164.081726 3056.258789 164.107117 7024.632324 174.022125 23245.722656 174.055008 34042.96875 175.118576 2451.833984 178.964188 3049.030518 179.972275 2580.824707 191.970947 3176.048584 192.031693 20009.328125 192.063675 34343.132812 192.082062 3146.384033 192.100586 46186.203125 192.138474 9931.546875 192.175217 1955.55603 END IONS BEGIN IONS TITLE=CCMSLIB00016339069 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CSCCC(NC(C)=O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339069 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339069 SCANS=664 75.026985 91235.46875 80.662872 4839.887695 81.783943 4561.857422 84.044975 23446.0625 84.081528 11318.447266 85.028976 16901.341797 87.027023 71823.570312 88.040001 25632.050781 90.055672 26088.259766 91.054756 44760.582031 91.440514 5299.966797 98.060547 4582193.0 102.05545 569517.5 102.097168 4981.067383 103.021667 10180.894531 104.053284 7127517.0 105.000832 8766.453125 105.037796 11145.943359 105.070618 8995.03418 107.716324 5197.721191 116.034332 7045.385742 116.070984 20271.923828 118.0653 11087.232422 119.085709 34481.625 120.08152 9496.385742 126.054924 12568.199219 128.019867 6782.934082 128.062195 39539.375 128.10704 37728.402344 129.070084 855919.5625 131.085602 104102.75 132.088852 8470.814453 133.031937 2643985.75 134.379288 6786.186523 136.061752 26457.521484 138.063477 7725.189941 144.065643 7038123.0 146.063354 1626595.75 146.088242 8025.058594 146.095657 107107.390625 147.069305 10017.973633 147.080383 259198.15625 148.075638 8714.749023 148.11203 19396.412109 150.058395 3940745.5 154.84259 7264.320801 157.06485 242208.890625 164.070679 5218.442383 174.057877 155462.234375 174.090591 28270.769531 175.075394 373202.75 192.066086 188606.890625 192.084778 4962.134766 192.101196 62879.152344 192.138153 159042.90625 192.153503 5419.845703 193.862366 6013.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016339070 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C4:0 (delta mass:70.0419) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCc1ccccc1 INCHI=InChI=1S/C12H17NO/c1-2-6-12(14)13-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,13,14) INCHIAUX=ZIOZMZMOOGVIFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339070 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339070 SCANS=665 77.038246 14782.085938 79.054405 101317.539062 88.075768 107955.382812 91.05381 2370.601074 91.372482 4824.264648 95.049065 11180.391602 100.02446 3694.62793 103.048393 2977.683838 103.054291 87433.078125 105.06987 8226493.5 110.008461 4461.039062 114.091515 12714.927734 120.080505 25629.642578 122.096367 6110648.0 128.019257 40635.402344 133.06427 3791.490479 146.029984 2889.375488 146.096436 9980.266602 192.138214 2046221.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339071 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C3:0 (delta mass:56.0261) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C11H15NO2/c1-2-11(14)12-8-7-9-3-5-10(13)6-4-9/h3-6,13H,2,7-8H2,1H3,(H,12,14) INCHIAUX=KZPKXKXDIBVVDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339071 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339071 SCANS=666 52.020138 1141.560425 53.03936 1853.958618 55.018589 1881.320435 55.054939 4922.240723 56.965401 8264.880859 57.033985 21274.775391 57.036472 1001.493958 58.06559 25383.681641 58.068138 1378.407715 59.049622 2568.48584 64.32283 1050.660767 65.039154 2236.091797 67.054558 12291.232422 68.050003 1643.786011 69.033974 2650.683105 69.070351 7667.760254 70.065437 5020.528809 71.049515 6756.838379 74.060226 8756.285156 77.038834 1413.316772 79.05442 15978.946289 79.253075 1530.701416 80.04966 9823.637695 81.033623 24426.353516 81.070007 9557.9375 83.049416 5054.438965 84.080894 9588.522461 85.028534 2096.987305 86.096489 24857.097656 87.043999 11319.916016 88.048164 1197.436646 89.038506 1752.160889 89.059868 6517.106934 91.054207 73390.015625 92.057663 4819.703613 93.033707 2551.793213 93.069878 49364.425781 94.065285 1417.608643 94.073425 2553.611328 95.049042 13828.678711 95.08548 4784.291016 97.064713 1279.202515 98.060036 2180.276367 99.044266 2065.919189 100.075607 4366.608398 103.053963 18283.042969 105.033737 5137.897949 105.069923 51902.148438 106.065681 1961.236938 106.073219 5465.685547 107.048981 12541.519531 107.085556 9535.700195 107.743393 1297.628662 108.044563 6878.225098 108.08075 4968.477539 109.028397 27869.9375 109.064651 2505.291748 109.101562 1765.451782 110.060234 5018.004395 110.592033 1968.084351 111.044067 5724.926758 115.054588 1867.260864 117.033363 11560.873047 117.069672 1724.524658 119.049187 2397.991455 119.085419 20490.351562 120.080826 21860.857422 120.088364 2005.905396 121.064743 1947372.0 122.060478 7649.536621 122.068016 192951.03125 123.091568 54442.914062 125.059502 11282.634766 126.062759 1239.103027 127.039131 2659.186279 128.106461 1659.731689 129.069626 1621.616821 129.102493 2750.441895 131.049118 1901.267578 131.08548 35568.460938 132.089081 4539.206543 133.064926 19862.75 133.101105 332619.9375 134.059509 2458.628418 134.068527 1238.002441 134.104462 49956.714844 135.043915 84972.085938 135.080154 7825.666016 135.09137 2649.292969 135.107101 1675.984985 135.116592 25902.232422 136.047577 7544.944336 136.075684 6601.95459 136.112 127590.734375 137.059601 5500.664551 138.091248 337938.0625 139.075623 1421.440796 139.08667 2452.196289 139.094925 31293.755859 140.351959 1299.300293 145.028305 77254.46875 146.060059 8851.711914 147.063507 42465.492188 147.08078 2232.379395 147.116684 35786.222656 148.065201 2349.709473 148.075562 8055.180176 148.120087 5255.506836 149.059814 12997.200195 149.107315 291799.53125 150.127869 11724.532227 151.075424 5657.552734 151.111588 6907.073242 152.070587 7697.391602 152.081268 1389.995972 153.018173 2281.757812 153.054321 15629.010742 153.090485 2196.994629 153.138596 96787.875 157.101044 6425.428711 161.059647 18197.363281 162.03093 1542.261475 163.039261 10111.251953 163.075302 2143.476074 165.054901 1466.031372 166.086639 8972.613281 166.121933 1664.054077 167.070236 2990.966797 167.154449 2892.366455 170.972214 1588.525024 174.071396 1391.59082 175.0578 5441.257324 175.072891 1290.837402 175.111664 34500.015625 175.148254 5321.734375 176.070679 2221.9375 176.115463 2695.995361 176.142548 1217.24585 177.054581 168634.1875 177.102203 180762.875 178.12233 7804.82959 193.048813 11588.663086 193.084641 12339.161133 193.103027 1587.398438 193.121536 48422.867188 193.13887 1656.142944 193.170609 17823.121094 194.080612 14324.574219 194.117188 202709.953125 194.153381 35707.6875 194.189789 31276.148438 195.064529 45858.871094 195.089188 14253.067383 195.112259 210342.453125 195.148758 90093.296875 195.192444 6828.069824 211.97673 1299.369629 END IONS BEGIN IONS TITLE=CCMSLIB00016339072 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C3:0 (delta mass:56.0262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C11H15NO2/c1-2-11(14)12-8-7-9-3-5-10(13)6-4-9/h3-6,13H,2,7-8H2,1H3,(H,12,14) INCHIAUX=KZPKXKXDIBVVDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339072 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339072 SCANS=667 79.203728 0.0 79.204399 0.0 79.20507 0.0 91.048233 0.0 91.049057 0.0 91.049881 0.0 91.054825 446495.90625 91.059937 0.0 91.06076 0.0 91.061584 0.0 93.063141 0.0 93.063995 0.0 93.064842 0.0 93.069954 731597.75 93.075974 0.0 93.076828 0.0 93.077675 0.0 95.042641 0.0 95.043526 0.0 95.044403 0.0 95.049675 211793.5 95.054039 0.0 95.054924 0.0 95.055801 0.0 100.069283 0.0 100.070236 0.0 100.071182 0.0 100.075928 78474.671875 100.080673 0.0 100.081627 0.0 100.082573 0.0 103.046318 0.0 103.04731 0.0 103.048302 0.0 103.054253 437901.28125 103.061089 0.0 103.06208 0.0 103.063072 0.0 121.01873 0.0 121.019997 0.0 121.021255 0.0 121.022522 0.0 121.023788 0.0 121.025047 0.0 121.026314 0.0 121.027573 0.0 121.028839 0.0 121.030098 0.0 121.031364 0.0 121.032623 0.0 121.03389 0.0 121.03894 0.0 121.040207 0.0 121.041466 0.0 121.042732 0.0 121.043991 0.0 121.045258 0.0 121.046516 0.0 121.047783 0.0 121.049049 0.0 121.050308 0.0 121.051575 0.0 121.065399 44481080.0 121.07811 0.0 121.079369 0.0 121.080635 0.0 121.081902 0.0 121.08316 0.0 121.084427 0.0 121.085693 0.0 121.086807 0.0 121.088066 0.0 121.089333 0.0 121.090599 0.0 138.074509 0.0 138.07605 0.0 138.077591 0.0 138.091446 7975532.5 138.103806 0.0 138.105347 0.0 138.106888 0.0 138.108414 0.0 138.639542 0.0 138.641098 0.0 138.642639 0.0 138.648834 36711.179688 138.655075 0.0 138.656616 0.0 138.658173 0.0 143.319595 0.0 143.321213 0.0 143.322845 0.0 143.329361 38638.503906 143.335892 0.0 143.337524 0.0 143.339142 0.0 152.943008 0.0 152.944794 0.0 152.946594 0.0 152.953766 46114.96875 152.961121 0.0 152.962921 0.0 152.964706 0.0 192.139252 0.0 192.141785 0.0 192.144302 0.0 192.154404 38057.128906 192.164688 0.0 192.167221 0.0 192.169754 0.0 194.094406 0.0 194.09697 0.0 194.099533 0.0 194.117493 1706127.375 194.135391 0.0 194.137955 0.0 194.140518 0.0 203.547089 0.0 203.549835 0.0 203.552597 0.0 203.563614 42084.828125 203.574631 0.0 203.577393 0.0 203.580139 0.0 217.165756 0.0 217.168793 0.0 217.171829 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339073 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C3:0 (delta mass:56.0262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C11H15NO2/c1-2-11(14)12-8-7-9-3-5-10(13)6-4-9/h3-6,13H,2,7-8H2,1H3,(H,12,14) INCHIAUX=KZPKXKXDIBVVDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339073 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339073 SCANS=668 76.076157 5074.468262 77.038971 3226.253662 79.018402 5264.588379 79.054794 49510.949219 80.050056 10864.814453 80.05838 1276.877075 81.033989 13848.798828 81.070396 32123.353516 82.065437 2915.095215 83.013161 3005.24585 83.049477 10338.544922 83.085991 5935.606934 84.04512 1831.79126 84.081207 22186.216797 85.028732 5209.018555 85.065552 1731.995728 86.060379 6556.205078 86.09687 72997.929688 87.044601 11621.844727 87.100258 2824.524902 88.039665 1808.817749 89.060188 31849.640625 90.947853 1299.536499 91.054642 63319.5625 92.058105 2871.904541 93.033806 1809.845825 93.07029 153923.609375 93.141251 1176.294312 94.065536 12431.553711 94.073616 7011.254883 95.013435 1398.182739 95.04953 77796.398438 95.060631 7229.663574 95.085938 39552.238281 96.044563 2058.74585 96.052544 1874.131348 96.081108 2557.720947 96.089081 1439.651978 97.028778 170372.5625 97.065086 16759.943359 97.101868 1598.128906 97.99157 2729.297119 98.031952 5182.144531 98.060616 2535.229004 98.097137 3012.77124 98.975922 1627.158325 99.044586 2630.176758 99.080696 1701.650024 100.03965 1395.562012 100.075905 7579.67041 100.11232 1849.894043 100.250763 1714.805176 101.059967 1664.821655 103.054413 33687.257812 104.057915 1913.547119 105.033768 340771.09375 105.070107 60255.15625 106.037117 28421.955078 106.065674 2096.083984 106.073647 1962.273804 107.012955 1831.393921 107.049301 37062.546875 107.060623 7080.104492 107.085709 23001.457031 107.439392 1682.930542 108.0336 1821.652588 108.044281 1504.654785 108.081123 11773.485352 108.959465 1273.244751 109.065094 11549.483398 109.101067 10801.655273 109.958679 2047.636475 110.060211 6743.626465 110.071274 1822.479858 111.044258 11749.097656 111.080589 14239.798828 111.091637 2629.566406 112.075958 1963.726074 113.059845 2400.868164 113.963646 10035.030273 116.249382 1602.091675 116.985939 1589.019775 117.038681 5771.900391 117.069984 10085.986328 119.049316 4897.379395 119.085464 15159.385742 119.951027 1924.008057 120.08094 50886.902344 121.064896 1910980.75 121.100174 16814.751953 122.030907 9131.110352 122.060043 19989.785156 122.068123 186442.953125 122.532516 1868.771484 123.04409 18908.998047 123.067543 9970.00293 123.08075 14601.222656 123.091675 85369.242188 123.117195 1557.490112 124.039551 2427.469238 124.085884 1470.655884 125.023369 128215.148438 125.059723 13738.141602 125.070045 2571.340088 125.095871 5961.69873 126.027519 4343.029785 127.00679 1750.272949 127.049843 1547.090332 128.107239 3055.299805 128.546188 2149.101562 129.069778 2538.966553 131.035965 18842.310547 131.049164 3156.730225 131.085358 29216.703125 131.95105 1680.529419 131.974258 2401.77417 132.958359 1383.317871 133.06485 12498.980469 133.085892 8249.720703 133.100952 32240.755859 133.53833 2986.574951 134.069031 1750.477173 134.095932 5028.979492 134.104675 6093.244629 135.043976 173701.28125 135.080444 36098.875 135.090866 4178.765137 135.116669 8686.017578 136.047699 16509.958984 136.075531 8859.017578 136.101212 4456.33252 136.111969 113077.679688 137.045914 1650.342163 137.060089 13081.542969 137.06897 2093.90332 137.095901 6639.333984 137.115448 5955.512207 137.551819 6003.129883 138.055573 4335.372559 138.066879 28341.925781 138.091217 314478.8125 139.039001 2294.600098 139.07576 18687.515625 139.09494 28411.828125 139.111542 5159.503906 140.041412 11082.238281 141.163727 1578.926392 141.970184 6573.540039 142.54364 10477.277344 143.974869 1491.543701 144.114731 1681.054199 145.016922 3091.228027 146.059555 5637.934082 147.062988 7629.152344 147.080582 5742.314453 147.11702 10966.799805 148.075272 11047.338867 148.111023 2357.384277 149.024155 1737.244873 149.059708 68358.070312 149.096146 42546.109375 149.107117 444504.6875 149.961899 2232.288086 150.053467 3184.924316 150.064178 3087.053711 150.090958 5978.48877 150.100784 2272.55542 150.110199 19221.960938 150.127609 52859.292969 151.03923 1643.026367 151.075302 3050.35791 151.097137 2345.134033 151.111298 2912.217041 151.549011 9240.620117 152.069656 3118.203369 152.106598 1912.313965 153.054626 2643.801758 153.090668 7981.354004 153.138443 93498.898438 154.142319 2944.452637 157.100403 2862.599609 159.080734 11760.602539 159.116058 2220.906738 163.567612 1770.557007 165.120972 7751.268066 166.085526 1463.217163 166.121857 3000.614258 167.070099 411300.34375 167.106735 6839.276855 167.154037 33856.976562 168.073257 28413.060547 168.138123 2117.192627 170.973007 8248.790039 171.032669 8579.529297 172.953278 1879.692627 172.977722 1761.31311 173.012009 13853.811523 175.02684 1538.275269 175.075027 1501.998779 175.11174 9315.81543 176.070587 8870.544922 176.105576 5640.091797 176.142563 2665.031982 177.05452 50417.53125 177.102264 363627.40625 177.137985 76348.96875 178.048019 16591.105469 178.086243 1798.234619 178.10556 18238.46875 178.122375 40812.574219 178.139099 2986.984863 180.08902 1630.404907 189.042801 12216.220703 191.022491 5908.222656 193.084656 5753.103516 193.106049 2730.871338 193.120773 12302.260742 193.170273 20858.265625 194.08139 14835.708008 194.11731 506042.1875 194.152863 95556.40625 194.190506 4176.619629 194.943695 5035.100098 194.994308 5683.508301 195.063873 43437.804688 195.087524 95645.671875 195.1129 399022.15625 195.148651 227948.59375 196.005692 7796.258789 196.044403 1719.313232 196.094223 77755.710938 196.115738 28268.324219 196.133057 22012.623047 196.152466 9833.470703 196.169647 8280.998047 198.0457 1444.336304 199.06366 1855.855469 200.244415 1333.458862 END IONS BEGIN IONS TITLE=CCMSLIB00016339074 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C3:0 (delta mass:56.0262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C11H15NO2/c1-2-11(14)12-8-7-9-3-5-10(13)6-4-9/h3-6,13H,2,7-8H2,1H3,(H,12,14) INCHIAUX=KZPKXKXDIBVVDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339074 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339074 SCANS=669 52.159222 893.92334 55.054726 6991.547852 56.049961 5199.126465 56.965214 32167.863281 56.967999 1550.187866 57.034 11915.204102 57.070389 1339.129028 58.065586 16960.072266 58.99535 1869.813354 59.049644 1857.967651 60.044792 1178.702515 60.081108 1212.688965 67.054611 6889.275391 69.03373 4739.114258 69.070053 11812.899414 70.065407 38554.550781 71.049385 1436.173462 71.069099 1360.172119 72.044601 1566.389526 72.081024 33869.523438 72.084961 1372.470581 72.937019 1403.57666 73.064873 1455.535156 73.084412 1488.467285 74.060333 4922.743164 74.096733 1505.320557 74.97551 1078.224487 75.906113 1142.967407 77.038872 1832.447144 79.054329 2926.402588 80.04966 2536.611572 81.033669 2613.14502 81.070015 7954.092773 82.065308 5547.317383 83.049278 4559.13623 84.080833 68660.671875 84.95977 75424.3125 85.028305 9505.513672 85.064827 2798.442871 86.060005 4964.411621 86.096451 74074.296875 87.044037 20838.607422 87.100014 1680.234253 88.075661 1780.465698 89.0597 94166.507812 91.054092 17183.941406 92.057068 1268.848999 92.472748 1348.371826 93.057182 1376.224365 93.069756 29057.099609 94.065117 7460.140137 95.049164 10748.216797 95.060219 4719.291992 95.085617 6328.362305 96.044243 1322.08252 96.080559 5082.472168 97.076492 2123.877686 98.020096 7380.480469 98.05365 2688.221191 98.060059 64584.84375 98.096344 15345.143555 99.0634 1628.665283 100.075638 6998.148438 101.059662 2388.319824 102.97036 14147.963867 103.054115 19856.134766 105.070023 13777.619141 106.065544 1597.218384 106.073036 2357.823486 107.025352 7748.285645 107.048836 4932.268555 107.070396 5540.473633 107.085327 1418.577026 108.044777 1373.150635 108.080643 22528.404297 109.076035 1576.631714 110.06002 7529.211426 110.07135 2006.200317 110.096268 6747.481445 111.091637 5169.330078 112.075684 7506.089844 112.086975 2940.524658 112.112015 1588.875 113.599167 5040.85498 114.091576 2750.764404 116.070412 5533.178711 119.085297 1245.225464 120.080856 19516.412109 120.980659 7509.780762 121.022697 18453.244141 121.064735 879077.3125 122.059746 5171.900391 122.067978 32508.5625 122.096115 5751.392578 123.091461 6971.57666 123.099998 1774.346924 124.075577 7580.446777 124.112 5564.864746 126.054901 12135.40332 126.091248 2589.203857 129.102341 7343.037109 129.536377 2326.241699 130.017944 1631.812988 130.028137 6177.288574 130.06514 1867.173584 130.086456 4429.368164 131.001663 2953.276367 131.050949 1233.643799 132.101654 1516.437256 133.085724 22932.160156 133.100632 4314.379395 134.0961 14210.275391 135.043961 50445.890625 135.08139 1916.292969 135.091644 6456.719238 135.116699 1466.309814 136.075592 5461.806152 136.112 6932.385742 137.107239 7544.600586 138.055618 2534.290771 138.06636 4299.357422 138.091309 131762.765625 138.541031 6783.046387 139.094879 1394.135132 139.99646 1391.748535 143.001358 1626.272583 144.102493 2300.435791 144.114929 1213.961304 147.091476 2130.715088 147.11293 2301.587402 147.765274 1248.022827 148.075241 10128.494141 148.111755 12748.774414 149.001419 11823.84668 149.012039 6264.929688 149.059906 4369.85791 149.106949 11907.308594 150.091263 4865.996094 150.127716 6938.942871 150.540878 1284.468628 151.086182 1432.208862 151.096832 2371.134033 151.12265 2617.52832 152.070389 25083.248047 152.106537 2280.410645 153.102402 5314.299316 153.138443 4776.405273 155.071198 1357.940918 156.077179 1401.52417 158.081085 1555.936157 161.979294 1463.922241 162.112152 5195.294434 162.998489 7367.708008 164.107437 1959.376465 165.101944 1665.939453 165.138321 2214.62207 166.086166 10675.822266 166.123062 2519.931885 167.11734 2668.873535 167.154221 1203.226685 169.095367 1339.844727 170.985214 11721.375 172.004166 32276.025391 172.620346 2722.272705 174.984818 1635.556885 175.120087 2941.316406 176.070129 4353.70459 176.093155 1795.133667 176.106232 11251.423828 176.143112 15412.371094 177.022202 90045.429688 177.101761 12308.286133 177.137604 8612.338867 178.122528 7275.371582 181.009705 1745.528564 184.096771 2687.055176 184.969086 2076.779053 189.042877 1546.937378 192.994522 36741.835938 193.097351 5290.343262 193.133499 18680.253906 193.149979 1686.305176 193.152863 1529.78479 193.16983 17723.839844 193.996841 6885.847656 194.081039 45614.46875 194.117355 161286.09375 194.166626 6961.02002 194.9664 1595.227539 195.032959 38915.007812 195.087128 16174.102539 195.11058 32297.167969 195.148773 26691.548828 205.017273 2585.781006 END IONS BEGIN IONS TITLE=CCMSLIB00016339075 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C3:0 (delta mass:56.0263) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C11H15NO2/c1-2-11(14)12-8-7-9-3-5-10(13)6-4-9/h3-6,13H,2,7-8H2,1H3,(H,12,14) INCHIAUX=KZPKXKXDIBVVDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339075 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339075 SCANS=670 54.762268 1012.744324 55.018482 2255.245117 55.054737 16698.259766 56.050171 7715.734375 56.965225 30987.486328 57.033886 11445.103516 57.070271 9857.433594 58.065578 9488.383789 59.049805 7385.688965 60.045086 2359.731689 60.05624 5400.506348 65.039116 2709.122559 66.470024 988.516541 67.054596 18801.949219 69.033905 5018.421387 69.070129 25378.357422 70.065399 89633.671875 71.049431 9616.726562 71.068932 1937.463257 72.081001 25325.605469 74.060379 4706.459473 79.05442 14792.066406 81.033852 5478.34082 81.069954 14983.958008 82.065147 13437.317383 83.049126 10906.438477 83.060585 1482.302246 83.085686 1588.711426 84.044769 6277.63623 84.080864 121906.640625 84.794327 1175.310547 84.960014 2911.906006 85.028534 1506.144409 85.064926 9256.953125 85.084213 1852.292236 86.060486 1169.238159 86.096474 54865.148438 86.101257 2329.508301 87.044098 10343.37207 87.099998 2016.065918 89.059708 94954.632812 91.054169 51250.863281 91.059448 2053.64502 92.057739 4453.747559 93.069901 41166.144531 93.075439 1671.113892 94.065239 2960.940186 94.073517 1281.02124 95.04908 11340.837891 95.060928 1271.949463 95.085739 6758.310059 96.044411 1853.595459 96.080605 2083.091553 96.578926 1721.928223 97.064789 2108.431396 97.991356 2817.943604 98.060051 33769.722656 98.096413 9120.380859 98.975441 2135.686279 100.039169 1766.318115 100.075768 6954.735352 101.042038 1668.353394 101.05999 6489.293457 103.054131 17235.943359 105.069916 37650.449219 106.065315 4855.450684 106.073425 4957.519531 106.080658 9696.334961 107.049088 11305.15332 107.070335 4585.446289 107.08535 13806.929688 108.044373 7579.791504 109.064888 8106.037109 109.076248 6296.76709 109.10154 2682.549072 110.060036 6589.030762 110.071678 2831.374512 110.096527 2711.35083 110.767059 1295.926392 111.044228 6703.97998 111.080284 1490.371948 111.091743 1453.575195 112.075722 5384.686035 112.087067 13389.864258 112.112045 6837.433594 115.086609 1490.243286 116.00206 1381.968628 116.070496 27304.728516 117.069473 1557.7854 119.049629 1778.861328 119.085533 13850.105469 120.044724 1920.322998 120.080856 88598.742188 120.088364 3973.017334 121.064789 841102.9375 122.059944 33550.433594 122.068268 30475.773438 123.044418 1677.626221 123.081337 1801.733765 123.091614 10837.570312 124.028099 1857.61792 124.038696 1351.64563 124.046463 1817.271606 124.075691 2681.509033 124.112007 5155.163086 125.05999 12356.001953 126.054619 1889.063599 126.090652 1430.890869 127.040474 1387.44043 128.501175 1399.597168 128.98558 2352.53125 129.019348 1579.309448 129.069443 1929.07019 129.101959 12160.603516 130.017014 1385.688232 130.065155 4545.433594 130.086136 7448.599121 130.097168 1173.225952 131.001999 2701.760986 131.04924 5607.032227 131.085266 18925.449219 132.088959 2011.426025 132.101791 2340.533936 133.051178 1804.009277 133.06546 9917.211914 133.086304 23968.185547 133.10112 171807.1875 134.059769 8089.290527 134.096024 4664.70752 134.10466 30905.976562 135.044205 28579.744141 135.081436 8793.902344 135.090485 2560.770508 135.116989 7689.204102 136.075775 10328.732422 136.111816 2565.224854 137.016785 1352.119873 137.060501 3552.131348 137.096695 2141.832275 137.106613 3981.707031 137.11911 2134.672119 138.043472 1540.489502 138.055511 2499.604004 138.066727 19339.423828 138.091309 123052.617188 138.127426 2934.717285 139.038803 2021.110596 139.094757 5244.452637 141.537659 1427.508545 142.045929 2135.151855 142.064117 1375.606445 145.028412 1520.67749 146.060013 2187.910156 146.99649 2627.648682 147.080185 2097.992188 147.116852 19200.029297 147.60202 5733.505371 148.056915 1439.405762 148.075638 32800.089844 148.110794 9531.039062 148.12175 1871.48938 148.591827 4597.921387 148.609238 1649.117065 149.011993 8109.375488 149.059433 5837.221191 149.070114 1948.835449 149.095795 14537.643555 149.1073 25348.78125 150.043579 1516.185425 150.099777 1974.355957 150.127762 9412.893555 151.051468 1935.67395 151.075287 2741.010254 151.086411 5552.620117 151.111755 5653.424805 152.047287 1261.296875 152.059921 1432.233276 152.07048 9628.25293 152.106873 4864.745605 153.054749 19311.115234 153.090881 2160.33374 155.117584 2119.693359 156.079056 1334.31189 157.109543 11018.87207 158.511597 5247.626953 159.116211 1559.75708 160.062393 1824.154053 162.025833 1786.026367 162.090439 1930.188354 162.12793 1603.254883 162.606583 2438.481934 163.03894 1852.57605 165.006134 1492.282227 165.055237 2116.655029 165.101212 1718.89563 166.086243 14977.25293 166.121948 4646.320312 167.117554 2038.934692 170.059586 1523.976685 170.604507 11084.146484 171.031693 7055.706543 171.105072 1689.783325 171.593842 6265.114746 171.612167 1275.815918 172.074799 2180.93042 173.083038 2148.300537 174.134552 6677.720703 175.074295 1667.795776 175.110519 22640.464844 175.14888 1876.884033 176.070679 9330.892578 176.093201 1791.553955 176.106277 6271.351562 176.11676 2202.316406 176.143066 5740.589844 177.054565 5512.018066 177.090057 2409.564697 177.102005 14709.199219 177.125458 1555.536865 177.138626 2532.653564 178.122772 18128.208984 183.148926 2837.087646 185.011337 1840.176147 187.028168 1626.171143 189.007614 1456.507568 189.042664 10001.892578 193.082672 16062.435547 193.097931 5264.007324 193.120071 20548.75 193.136734 2284.276611 193.169952 26769.335938 193.62587 1441.173462 194.046021 1432.3479 194.081085 41973.664062 194.100342 6492.600098 194.116928 112569.929688 194.153793 68576.742188 194.1716 7412.464844 195.031723 2010.028198 195.06485 2619.064697 195.086777 50234.253906 195.112213 25372.404297 195.148544 19453.912109 203.022491 2033.095093 211.122803 4789.120605 END IONS BEGIN IONS TITLE=CCMSLIB00016339076 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C3:0 (delta mass:56.027) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C11H15NO2/c1-2-11(14)12-8-7-9-3-5-10(13)6-4-9/h3-6,13H,2,7-8H2,1H3,(H,12,14) INCHIAUX=KZPKXKXDIBVVDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339076 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339076 SCANS=671 76.076591 140662.984375 77.039337 87975.539062 88.022186 17142.316406 91.055077 630061.4375 93.070679 1019786.75 95.049873 241443.328125 100.040359 26832.816406 100.076591 62421.484375 103.054893 451925.59375 105.045448 28690.666016 106.033073 27667.101562 106.066589 20890.148438 107.00621 15321.898438 107.050064 80383.023438 111.056015 92778.765625 121.065407 31585410.0 130.06575 51968.523438 131.068848 52796.40625 132.048264 84457.203125 134.060226 74974.820312 135.043579 17800.115234 135.080551 50185.117188 135.090668 19782.007812 136.075546 20151.369141 138.091827 4912313.0 146.060516 123965.414062 148.076065 131365.625 149.080246 275575.875 149.107544 51053.566406 151.086807 78851.03125 152.071014 53558.324219 152.09082 191042.453125 152.117599 23467.457031 153.102768 270078.1875 176.070831 45503.023438 176.107498 134563.34375 177.074738 207060.890625 177.102432 30398.042969 178.635895 14567.764648 194.044189 49223.285156 194.080353 38092.363281 194.103485 54199.613281 194.117599 1508495.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339077 PEPMASS=194.12 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C3:0 (delta mass:56.0287) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C11H15NO2/c1-2-11(14)12-8-7-9-3-5-10(13)6-4-9/h3-6,13H,2,7-8H2,1H3,(H,12,14) INCHIAUX=KZPKXKXDIBVVDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339077 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339077 SCANS=672 50.060646 1246.008057 53.939701 1309.862793 56.777912 1242.045044 57.034046 6747.364258 58.065693 5576.39502 61.011333 4982.075195 62.05146 1207.328003 63.749863 10397.629883 63.753654 15220.473633 67.080307 1074.888916 70.942184 1265.396362 72.122726 1170.580933 73.929794 1210.46582 74.06057 2192.352783 74.173782 1164.195068 74.248558 1233.180542 79.021751 1903.070557 81.070419 1203.041748 84.483559 1208.992554 88.952728 6050.753418 91.054565 5311.242188 93.070221 13606.851562 95.085663 1244.302246 96.767487 4648.181641 98.193619 1191.378418 100.075874 1523.657227 103.054428 2972.651855 105.069962 2124.210938 107.049072 1752.87793 107.085991 1702.19104 108.008179 1129.261108 116.929741 7748.905762 121.064896 697979.875 122.068199 33934.960938 125.00248 1193.108521 134.940323 3118.919678 135.044098 7451.463379 135.080353 15196.27832 137.059952 1464.782959 138.06781 2321.922119 138.080475 1961.933594 138.091171 57168.613281 139.094864 1748.763428 149.059814 1753.688232 149.096054 1462.88208 151.075226 2654.268066 157.010681 1405.080933 163.075317 7042.722168 166.995407 12040.435547 177.052612 1454.468994 177.091217 2442.938477 185.006424 7735.211426 193.049011 1397.994141 193.086105 1925.640015 193.158371 5204.489258 194.117004 14631.374023 194.990616 2746.672119 195.102676 2133.575928 195.12117 1247.247925 202.23233 1171.833496 END IONS BEGIN IONS TITLE=CCMSLIB00016339078 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Dopamine-C2:0 (delta mass:42.0101) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12) INCHIAUX=OFSAJYZMIPNPHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339078 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339078 SCANS=673 55.295708 1446.026489 55.387871 1418.08374 56.965206 3833.19165 58.668034 1583.527222 58.714977 1518.409912 59.049454 3420.812988 59.686615 1591.312012 60.044853 3223.366699 65.03923 1553.841431 71.049141 7100.234375 72.93708 65451.582031 89.0597 18287.341797 90.94754 21382.158203 91.054207 35339.96875 94.917885 1780.225464 95.060555 2966.428955 105.962906 9171.348633 109.064934 4569.278809 109.958694 24974.714844 110.962341 2087.509521 111.161453 1930.877197 112.966873 8416.261719 112.990906 65660.992188 113.963631 871595.0625 113.994614 8403.480469 114.965813 2994.244629 119.049088 33016.046875 120.043839 2646.118164 121.95784 3170.740723 124.957748 8830.121094 125.01902 4533.396973 125.964493 3106.921143 131.001495 114675.109375 131.974167 331520.4375 132.005081 11557.241211 132.957886 3079.165039 132.974976 2296.430176 137.059601 1412367.375 138.063126 2894.092041 142.981613 32004.248047 149.0121 66238.390625 149.961777 3928.303223 150.015457 8157.910156 150.054947 16821.220703 150.06633 11520.244141 152.070404 55849.300781 152.572098 7198.959473 153.94812 7538.763672 154.017975 3410.844727 154.049774 12212.978516 154.086136 253153.421875 154.967758 5114.424316 154.981293 27055.738281 154.990356 30408.826172 155.02919 40277.160156 155.973907 7446.40918 156.050583 2336.180176 161.07518 2416.340576 163.501846 1809.395142 163.578384 4174.206055 165.983841 7072.591309 167.023087 4063.232422 171.958847 3444.744385 172.978226 16677.851562 172.992249 6876.647949 177.006363 2308.311523 178.045349 2792.626221 179.070236 18147.443359 195.120087 12398.174805 195.995224 14014.557617 196.072937 17800.603516 196.096466 77057.375 196.169662 2413.574951 END IONS BEGIN IONS TITLE=CCMSLIB00016339079 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Dopamine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12) INCHIAUX=OFSAJYZMIPNPHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339079 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339079 SCANS=674 51.940067 3471.862549 52.119411 2133.849609 57.034012 2521.954102 57.358898 2453.910156 60.044373 2439.909668 67.934769 4024.892578 72.840363 2518.847656 72.93692 4224.502441 72.943703 2542.17749 73.028206 4240.668457 77.346657 2956.226318 80.108932 2838.672363 81.033371 42227.546875 81.069756 6446.493652 83.929672 11817.623047 84.9375 5478.379883 85.945183 14925.993164 87.885101 2467.76001 89.059639 21548.302734 91.05407 50038.160156 92.966278 5750.970703 95.048958 2617.848633 95.085236 10980.214844 101.841217 3484.152588 108.961121 15486.155273 109.028 14529.328125 109.064583 12659.365234 109.958755 2845.328125 113.94043 35705.4375 113.963348 44626.128906 119.048935 51149.59375 121.06472 2821.52417 121.101143 6509.911133 125.059631 4097.790527 125.963829 3769.244873 126.971237 22298.570312 131.951019 11205.333984 133.085892 3266.743408 135.043564 4207.281738 136.285828 13020.844727 137.05954 1573704.5 137.840408 10869.389648 138.06282 64337.421875 151.038391 9408.004883 153.054184 3520.2146 154.086014 135853.328125 154.96666 15237.75293 163.075165 36695.644531 164.078705 3196.548584 165.054565 4343.808594 177.055222 3229.793457 177.090652 13459.680664 177.163696 12734.936523 179.070099 13347.282227 196.096695 57656.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016339080 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Dopamine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12) INCHIAUX=OFSAJYZMIPNPHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339080 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339080 SCANS=675 70.06588 5999.52832 71.049812 2014.499878 71.086372 1738.403442 72.081657 994.835388 72.937775 25614.513672 74.097046 1814.195679 79.054985 4840.160156 80.049957 4774.251465 81.034126 5320.577148 81.070396 16112.59082 82.065704 3515.383057 83.04966 2688.409912 83.086105 3283.634033 84.044456 1803.056519 84.081383 4795.283203 86.060806 1910.19751 86.097374 1347.693726 90.948105 6417.273438 91.054718 214034.421875 93.070305 2278.766846 94.065628 9419.210938 94.073479 1737.540649 95.049599 7501.168457 95.085953 12920.574219 96.081177 1807.854248 97.101517 3363.443848 98.060501 3464.484375 100.039795 1231.982178 100.075333 882.695312 105.070335 1745.147949 106.029251 4672.661621 106.06559 2673.765869 107.049538 2765.261963 107.085373 1294.342041 108.044914 3629.602783 108.051903 1016.015076 108.081085 3729.634033 108.959099 1128.107056 109.028694 2989.412842 109.065094 19557.716797 109.101562 11076.484375 110.060265 3601.508789 111.044312 11317.633789 112.075989 30311.830078 113.963943 54383.722656 118.943947 959.052673 119.049355 161783.390625 121.028946 1700.834473 121.064949 1208.595703 121.101372 3177.155273 122.005898 3179.263672 122.060196 6725.128418 122.068016 2201.746582 122.097 4912.654785 123.013824 2412.128174 123.080391 3037.040283 123.117012 32696.792969 124.02179 7070.21875 124.040092 1458.298706 124.076004 1971.47522 125.023315 1017.100464 126.055344 10555.477539 126.063698 1663.344604 126.091423 2316.444824 127.087242 1509.853271 131.952011 1152.583618 131.974304 30588.160156 132.080521 3621.308838 134.030487 1132.256104 134.06012 1866.984497 135.06694 1149.193115 136.039291 3972.866699 136.048706 1301.330322 136.075653 14094.755859 137.059708 1395692.625 138.063919 1076.964233 140.034912 1073.857422 140.07077 3907.123291 140.106201 2161.107666 144.0298 1696.6875 146.032471 4307.692871 147.033554 2257.515625 147.043701 2338.11499 148.075623 1292.774536 149.059616 1456.829224 149.961655 2712.764648 150.000549 4789.733398 150.054718 4685.346191 150.065079 8384.37793 150.091049 15150.198242 150.127762 3684.694092 151.148087 26321.304688 152.016342 2757.081055 152.081375 1160.093384 154.050293 3346.847656 154.086197 140117.40625 154.990234 2474.578369 155.033737 6759.252441 155.081268 4816.655762 160.075394 1767.378052 160.120911 1642.666138 161.011826 1899.708618 161.059464 1573.024902 161.132187 1265.600098 168.064285 1624.175537 168.101547 3773.520752 168.113785 2084.192871 172.976044 1387.769409 173.01239 1399.301758 177.99556 10010.167969 178.033966 1508.050781 178.058762 17295.421875 178.085663 13247.858398 178.12175 2233.706543 178.158386 2408.757324 179.070129 14760.624023 179.142838 2366.739014 196.006271 84936.757812 196.042679 2168.736328 196.061066 10781.704102 196.095337 54537.34375 196.110123 8247.905273 196.132736 29248.324219 196.169464 35100.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016339081 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Dopamine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12) INCHIAUX=OFSAJYZMIPNPHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339081 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339081 SCANS=676 51.114967 7311.459473 60.044434 10768.339844 60.970596 8729.133789 65.129379 8063.559082 81.033508 78030.242188 83.021095 8529.822266 83.92952 14048.275391 85.944969 10418.694336 89.05957 15857.700195 91.048485 12257.751953 91.054207 345380.4375 92.05748 11368.605469 92.966446 10227.389648 108.961365 14506.268555 109.027977 9287.974609 109.064941 38353.542969 113.940071 19536.232422 113.964478 10289.935547 119.049126 265575.1875 125.059212 10413.229492 136.076141 10406.494141 136.286819 61351.828125 137.059662 8038806.5 137.839447 64460.546875 138.062958 421008.03125 147.043823 9047.369141 151.038666 36311.328125 153.054794 14603.541016 154.086136 679903.25 154.966827 14374.508789 155.089539 39821.570312 163.075531 62107.355469 164.078445 13421.484375 167.034286 19110.78125 177.091049 16512.027344 179.069748 74109.03125 188.934174 8054.916504 196.096634 263577.875 197.09967 16488.464844 202.625504 8293.964844 END IONS BEGIN IONS TITLE=CCMSLIB00016339082 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Dopamine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12) INCHIAUX=OFSAJYZMIPNPHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339082 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339082 SCANS=677 70.065857 11451.016602 71.013496 927.704529 71.049858 35650.710938 71.053787 2005.122192 71.069077 1539.119507 71.930038 1562.771851 72.044998 936.181885 72.937889 2976.994141 73.065338 1628.956543 74.097168 1285.508057 79.054802 3664.775879 80.050079 9409.001953 81.034111 45059.667969 81.07061 9469.371094 82.065788 4246.161133 83.013313 4503.580078 83.049622 3834.233154 83.086098 968.884827 84.045059 1872.190186 84.08139 2283.102783 85.028999 19092.939453 85.065201 1551.912109 86.060707 10545.144531 86.244637 954.694885 87.044792 1245.148315 89.007187 1695.822388 89.054764 1600.963013 89.060249 23680.078125 90.063606 27203.296875 90.947929 1992.869751 91.054756 72163.859375 92.01693 14716.485352 93.034081 1874.548462 93.070404 2389.349854 94.065521 4467.009766 95.049568 12568.375 95.08609 6567.108887 96.044861 160270.140625 97.028687 1258.775757 97.101433 1631.685181 98.012764 2583.674561 98.022385 933.375122 98.060608 3077.818604 99.044456 35162.460938 101.429039 931.497681 105.070045 2456.166016 106.0289 1334.066284 107.049568 5278.508789 107.085854 1850.582886 108.044731 18259.943359 108.05172 765.769348 108.081055 2802.40918 109.028824 24860.140625 109.052963 1122.074707 109.065071 7435.227539 109.101471 4169.373535 110.027367 8633.852539 110.060562 5396.874023 111.007904 2057.080566 111.04422 4715.217773 112.027061 1555.109497 112.076027 16060.032227 118.028244 4078.407471 119.017891 3316.795898 119.049408 49253.644531 121.028625 3733.098145 121.101013 1350.546875 122.060593 6599.94873 122.068024 1680.831421 122.096634 2683.544434 123.044205 2821.564941 123.080826 9986.347656 123.116989 11631.612305 123.954933 1362.864624 124.021179 1158.259521 124.039429 2323.081299 124.076111 1329.294556 124.544556 983.058411 125.023582 1585.334961 126.054977 5283.394043 126.091125 1249.923584 127.039162 23299.181641 130.982361 1449.888306 132.044403 1428.998169 132.081146 1500.343994 133.064651 1291.229736 133.085968 3550.105469 134.089172 6381.264648 135.044144 8916.642578 136.039001 5267.835449 136.075668 8565.024414 136.111603 1556.197388 137.023727 16881.333984 137.059769 436772.5625 137.990906 1385.097168 138.054993 10384.922852 138.091278 1961.325806 139.038376 3118.985352 140.070724 1008.90509 143.018112 1433.343872 150.00087 1640.351685 150.053146 5973.106445 150.063751 3240.602295 150.091248 9825.612305 150.127197 2075.903564 151.075394 37403.390625 151.148178 10000.40625 152.070633 9662.516602 153.090759 2540.463623 154.04985 18005.847656 154.086258 52518.65625 155.033875 45960.289062 156.065231 1748.475708 158.996185 3722.216553 161.05954 2179.498535 164.023575 1100.555054 164.036591 1047.54541 166.086197 2949.734863 167.011703 3316.556152 167.070175 2166.314697 168.028549 2571.012207 168.064392 4650.945801 168.101456 3907.436768 168.113861 1428.494507 173.011246 1771.822021 177.006561 2448.556152 177.996063 2022.932129 178.057816 4226.926758 178.085754 15753.637695 178.121185 1602.51123 179.070282 111125.570312 181.019241 2279.981934 181.965973 10880.341797 187.027603 1054.704956 195.981995 8603.370117 196.00647 19858.722656 196.042404 4968.937012 196.060349 22679.923828 196.096558 188297.171875 196.135254 7638.710938 196.16925 15598.689453 197.959656 1887.082153 198.968216 1018.482483 199.976105 3185.529053 209.962097 1072.777954 213.992004 3195.814209 219.017868 1915.338013 END IONS BEGIN IONS TITLE=CCMSLIB00016339083 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Dopamine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12) INCHIAUX=OFSAJYZMIPNPHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339083 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339083 SCANS=678 79.054871 6501.78125 81.034172 1115.131226 81.070404 12420.871094 83.049698 4509.676758 83.086105 1052.20813 84.960236 38593.710938 85.028908 6443.344238 85.065475 1507.476074 87.04435 1941.658813 89.060013 8271.652344 91.054688 65908.03125 92.057899 5238.863281 93.070305 7761.192871 95.049568 21127.115234 95.085869 7800.695801 96.053146 1117.274048 97.028938 1401.796753 97.065132 6382.650879 98.976128 1300.311768 99.044472 13597.492188 102.970146 7530.539062 105.070213 7289.945312 107.049294 1990.52063 107.086014 6740.625488 109.028481 1940.356812 109.065048 31496.529297 109.101479 8244.633789 110.068291 1603.576904 111.044182 4630.725098 111.08065 5333.177246 113.060005 3917.125488 113.96389 1422.547119 114.091553 1680.590332 116.107635 1071.450317 116.963745 1207.91626 119.049309 48793.390625 119.085739 5159.417969 120.052834 1464.668335 120.980797 1795.337769 121.065002 4204.855469 121.101776 1354.727051 123.044159 4944.613281 123.080811 12846.269531 125.059837 8452.959961 127.075409 1790.919434 131.085693 1645.248901 133.064667 4346.500488 133.100967 5642.577148 135.043884 1971.469604 135.079666 6953.143555 136.075882 4986.699707 137.059723 1030089.0 138.063019 111900.820312 139.039139 3973.148438 139.065384 2320.240234 139.075241 3448.709473 141.054825 1900.839722 141.09108 1245.981445 144.981674 990.419189 146.995621 1167.308716 147.044037 4915.528809 149.095932 2374.729492 149.961731 2055.075439 150.090942 2133.823486 151.039246 12397.496094 151.075424 21788.412109 151.095139 1197.200439 151.11171 6370.13623 152.080292 1539.191772 153.054916 1759.647339 153.090866 5307.804688 154.086151 143968.453125 155.001358 1166.664673 155.070358 2971.609619 155.089661 16598.226562 155.568481 1172.413818 161.06041 1514.394531 161.09613 4512.085938 165.05452 5860.552246 167.07045 1003.722961 169.085342 1260.454102 170.047989 1756.522339 172.952087 4931.35498 172.977081 1370.903076 172.990311 1644.084717 173.012421 1759.031372 174.985123 4013.679443 175.027863 4914.909668 177.091278 1872.042603 178.085571 11106.224609 179.070099 29432.125 179.085831 1675.828491 179.091599 1434.689453 179.105408 11967.129883 180.06485 1283.593384 183.059982 1106.326538 185.048584 1277.92688 188.059311 21145.820312 191.021912 1241.785645 195.030701 1006.492126 195.06427 1162.121948 195.101379 6230.739258 195.11937 1541.674805 196.096817 60199.097656 196.133713 4336.85791 196.169144 1756.593506 197.012558 1335.262939 197.045319 5495.763184 197.079834 23500.564453 197.099991 7929.438965 197.117401 6060.520996 198.001297 1946.430298 198.045319 1913.091187 199.06456 1159.83667 203.058762 1774.870239 206.070221 4073.161621 215.059158 4368.01123 216.05423 23540.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016339084 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C5:0 (delta mass:84.0575) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C10H17N3O/c1-2-3-4-10(14)12-6-5-9-7-11-8-13-9/h7-8H,2-6H2,1H3,(H,11,13)(H,12,14) INCHIAUX=VABGFVQAZJGMHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339084 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339084 SCANS=679 52.456715 3601.111084 55.018276 7380.503906 55.054794 10441.211914 56.049904 7603.393555 56.965317 26598.027344 57.070351 342202.375 57.502357 3992.611084 58.073753 4121.56543 67.054634 21307.871094 68.049828 59693.546875 69.033569 5954.166016 69.070137 24075.498047 70.065453 84736.234375 71.049591 23544.802734 72.08107 25408.169922 73.028725 31522.164062 79.054192 9931.636719 80.049576 4910.686523 81.033691 29584.716797 81.069992 10515.478516 81.63987 7016.956543 82.065361 19901.177734 83.049591 9025.113281 83.060478 98813.617188 84.044388 19812.001953 84.080864 157087.640625 84.959877 12012.805664 85.064903 255241.421875 86.060333 5722.079102 86.068008 6065.205566 86.096466 161284.859375 86.101364 8571.746094 87.043976 36966.144531 89.059746 558576.9375 90.062965 51389.304688 93.069778 9397.858398 94.065392 58449.066406 94.842064 4611.250977 95.060379 9035554.0 95.213043 4046.162842 96.044327 9331.746094 96.057396 34135.9375 96.063515 201987.671875 96.080887 5621.356445 97.022179 4556.929199 98.059845 11651.022461 98.904587 4908.771973 100.07576 19222.283203 102.091423 18758.367188 104.982346 6502.584961 105.03894 12203.853516 106.065178 26286.121094 107.049545 5994.969727 107.070496 36255.523438 107.08606 7860.395508 108.044159 9016.462891 108.080971 18144.462891 109.065033 10436.608398 109.075966 26916.394531 110.060234 8665.615234 110.070953 8509.073242 110.096451 10116.550781 111.04406 11076.460938 111.054886 10697.375977 111.091805 115176.351562 112.086945 5090771.5 113.083992 15742.342773 113.090363 144117.1875 120.081024 9945.993164 121.064705 8144.770996 122.059792 123590.671875 122.096512 8163.873047 123.054779 5945.08252 123.080879 5164.553711 123.091385 8268.125 124.075798 45652.664062 124.08725 5042.461914 125.060669 5384.510254 125.070824 9444.119141 126.056839 8270.026367 126.066078 84618.304688 129.1026 5617.09375 130.086426 5665.120605 131.00119 8323.355469 132.977448 11504.367188 133.015411 6846.26416 133.065353 6450.686035 133.076462 13278.807617 133.085724 103441.015625 134.097214 43320.75 135.091568 6205.766602 136.075775 58501.4375 136.112167 30408.166016 137.059937 30637.318359 137.070053 6418.859375 137.096909 6983.657715 137.107132 12023.575195 138.054794 9528.474609 138.091232 18931.578125 138.101364 6916.055664 139.034515 6061.26416 139.051788 23302.560547 140.034714 9731.384766 140.045364 231324.296875 140.070404 8596.322266 149.059219 5870.437988 149.070938 9974.628906 150.055008 1750733.75 150.090866 108968.0625 150.127869 50049.203125 151.058914 92442.4375 151.075684 10849.382812 151.086563 61342.007812 151.096069 9917.914062 151.122711 7971.736328 152.069962 8431.28125 152.106522 6797.809082 153.101883 42567.449219 154.086594 11588.313477 154.941498 10300.598633 158.056229 55980.886719 161.071426 6257.871094 161.107635 7335.313965 162.09343 4586.046387 167.081619 6611.27002 167.117874 6407.688477 168.065674 40644.144531 168.101746 40295.601562 172.952347 24670.617188 173.011841 7628.962891 173.589737 6407.777344 173.610458 9924.859375 174.044022 10419.454102 177.053818 7792.52002 177.101151 5862.827637 178.0495 10113.733398 178.085358 106880.382812 178.134048 1380727.75 179.068375 9727.02832 179.082413 55470.367188 179.104584 9411.789062 179.11821 99458.914062 179.137344 84039.046875 180.102112 9191.297852 180.138824 11692.553711 182.04422 6808.995117 187.027618 5427.981445 191.059097 8750.21875 195.065018 23262.097656 195.110458 94227.054688 195.148026 152946.90625 196.05925 35097.316406 196.096085 405515.875 196.14476 3856555.75 197.066818 546567.6875 197.092346 55744.613281 197.128586 200075.859375 197.147888 200965.078125 197.165665 11370.041992 END IONS BEGIN IONS TITLE=CCMSLIB00016339085 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C5:0 (delta mass:84.0575) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C10H17N3O/c1-2-3-4-10(14)12-6-5-9-7-11-8-13-9/h7-8H,2-6H2,1H3,(H,11,13)(H,12,14) INCHIAUX=VABGFVQAZJGMHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339085 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339085 SCANS=680 55.01825 3009.538574 55.054718 42901.746094 56.002464 1533.330444 56.049709 1638.730469 56.965218 58948.246094 57.033905 2458.230469 57.070335 65386.492188 57.07299 2489.035645 58.065567 2512.882568 59.049664 10177.574219 64.034859 1592.828735 67.054558 6986.711914 68.037544 2327.390381 68.049942 10843.041016 69.033875 1883.668213 69.045029 14148.495117 69.07032 8233.255859 70.065369 36317.054688 71.024338 2204.137939 71.049515 2906.414795 72.081062 3517.676025 72.132751 1713.149414 73.028633 1903.084717 74.975716 2416.135498 77.110817 1853.650269 79.054504 3660.565186 80.049706 3362.773438 81.033691 12856.914062 81.07016 11259.556641 82.065277 3137.273193 83.049339 6863.485352 83.060432 14673.185547 83.085724 4387.404297 84.044556 3227.519775 84.081024 17131.345703 84.959885 28069.599609 85.028503 1879.634033 85.064865 53542.503906 86.06842 1907.755615 86.096664 7342.899414 87.044159 11500.420898 89.059738 365239.59375 89.675484 1654.048462 90.063019 27368.822266 91.054329 3909.796143 93.069962 3366.346924 94.065155 16555.126953 95.060371 1965634.5 96.044228 3531.65625 96.057793 3911.176514 96.06353 36412.070312 97.064758 2336.420166 97.075989 12557.920898 97.991241 2450.607178 98.060204 3532.563965 98.975266 3632.443848 99.044006 2108.106445 101.059692 11789.152344 101.512428 1962.286743 103.038971 3411.810791 106.065109 8520.556641 107.049202 8229.748047 107.070343 19551.171875 107.085785 2087.591309 108.080856 2752.960938 109.028931 2103.900879 109.064697 2669.650879 109.076363 2446.464111 109.101158 4436.983887 110.059845 12811.235352 110.071503 1776.052979 110.517815 7547.984375 111.020027 2364.03125 111.044212 7674.865723 111.055168 31634.613281 111.080345 4223.268555 111.091736 2650.400879 112.051102 12822.194336 112.086937 1091929.5 113.034859 3655.778564 113.083725 3477.975586 113.090271 22415.707031 113.963676 4014.830078 117.054939 3418.520264 119.522949 148256.265625 120.024963 10325.896484 121.065155 4342.708984 121.076126 3588.690918 122.059914 19181.347656 123.044586 3043.986084 123.080307 4310.894531 123.091347 3032.252197 124.075905 12227.455078 125.06012 3171.851807 126.043808 3951.060059 128.04921 2325.332275 128.528244 175494.78125 129.030228 13232.249023 129.517776 3372.524902 130.525009 2336.892822 131.001602 3115.486084 132.512436 21243.326172 133.066071 2603.412354 133.075912 12756.073242 133.085693 71181.65625 134.006516 3657.490723 134.089172 12567.27832 135.09227 3015.172607 136.065491 2439.275146 136.075729 53908.355469 136.111908 2485.321777 137.059708 17923.773438 137.070129 3911.176514 137.09697 2305.151123 137.533585 9604.054688 138.055237 3075.638428 138.065994 2261.508789 138.092087 2501.92041 139.051544 22478.894531 140.045456 575002.0 141.021805 2579.416016 141.517792 59663.269531 141.535614 1918.694336 142.019119 7149.608887 143.011063 2676.764648 146.04187 3928.528809 146.060013 100743.117188 147.044556 4013.676025 147.063934 7690.777832 148.004379 7550.302734 149.012558 2731.467285 149.059662 4200.714844 149.070938 10452.003906 149.961426 6969.761719 150.055023 524088.15625 150.090881 36425.359375 150.127655 4523.534668 150.523727 9844.005859 151.03981 4308.627441 151.058517 25046.740234 151.075363 5022.480469 151.086609 32920.789062 151.096832 7788.818848 152.069977 2783.961426 153.026077 1863.035645 153.054764 11502.494141 153.102097 25005.058594 154.059189 3421.401855 154.086472 8933.287109 154.941452 3133.194336 155.056641 3829.981934 157.048416 10616.751953 158.056168 105088.742188 159.032883 11170.112305 160.543808 44814.660156 161.012024 4502.253418 161.046494 2995.870361 161.071365 20111.015625 161.09523 3018.116211 162.001968 2664.349121 162.055801 7667.353516 165.535172 2566.140381 166.024399 2044.349487 167.081818 9125.348633 168.065674 18175.548828 168.10199 4534.700195 169.070862 2353.922363 169.549149 25706.632812 170.017303 8158.027344 170.049026 3647.340332 172.039963 13266.084961 172.95285 8009.274414 172.976578 2946.078613 173.012695 6764.077637 174.043381 8499.818359 174.541428 2688.246338 174.984909 1998.334961 175.027222 8708.017578 175.042465 5909.374512 177.054901 4076.782959 178.049316 14097.889648 178.085739 48571.890625 178.134003 331251.21875 179.069443 6825.439941 179.081726 69362.195312 179.117432 2808.118896 179.137405 9544.087891 182.043549 17396.880859 185.011703 21004.378906 185.053284 1867.376709 186.991013 4166.75293 188.059143 4273.101074 189.042969 2797.656982 189.875 2148.343506 190.962341 2231.554199 191.023468 3166.804443 192.05513 2638.749023 195.065536 10887.108398 195.113052 36152.90625 195.147949 42578.695312 196.004623 2890.411865 196.058701 26671.933594 196.095566 222450.203125 196.144791 913728.4375 197.066849 1325864.5 197.091965 41043.65625 197.128494 66679.476562 197.147644 41682.390625 202.017944 7967.490723 203.022781 39939.8125 203.997864 2920.559326 205.001923 2298.80127 END IONS BEGIN IONS TITLE=CCMSLIB00016339086 PEPMASS=196.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C5:0 (delta mass:84.0577) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C10H17N3O/c1-2-3-4-10(14)12-6-5-9-7-11-8-13-9/h7-8H,2-6H2,1H3,(H,11,13)(H,12,14) INCHIAUX=VABGFVQAZJGMHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339086 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339086 SCANS=681 53.585785 1096.727051 55.018368 1156.791504 55.054844 8048.605957 56.050079 1496.234253 56.965317 1403.16333 57.033985 10526.402344 57.045353 2081.263184 57.070354 82344.9375 58.065735 1419.274414 59.04961 15417.523438 60.056164 2233.123047 67.054611 3223.542969 68.049988 5318.797852 69.070366 1912.214844 70.065338 15360.061523 72.081169 1909.501099 72.937737 1411.270142 73.011009 6766.158691 73.065193 6113.739746 74.023788 1447.311523 79.054535 1380.546875 79.275429 1422.202881 79.280304 1174.403931 80.04966 6289.871094 81.033752 1943.747314 81.070114 1850.089233 82.065277 2910.098145 83.060501 9700.992188 83.929893 1585.592163 84.044632 5487.703125 84.055824 2077.112793 84.080833 26191.755859 85.064896 39231.636719 85.945702 1183.174316 86.096725 2444.799072 87.044334 2017.128174 89.059868 18692.455078 90.062981 1433.757202 91.054276 6484.071289 93.069687 10236.672852 94.065132 7069.214844 95.060371 1233987.5 96.044357 334968.1875 96.063522 31513.212891 96.080681 1755.43457 97.047722 10977.302734 101.059631 1781.907715 103.956116 2137.80957 105.033577 8611.0625 105.069717 1443.793213 106.036842 2833.425049 107.049332 2437.212402 108.080643 2129.359863 109.052063 1509.350098 109.064674 2212.716797 109.075996 2506.279541 110.059914 5480.128906 110.070686 4373.777832 111.044121 2450.310547 111.091782 9000.068359 112.051003 21107.916016 112.086906 784715.5 113.083664 5690.413574 113.09053 22570.982422 113.963745 8523.697266 116.575691 1871.614136 119.04953 2215.408936 119.951454 1856.233154 120.081032 2890.648193 122.060097 7489.630859 122.356766 1406.994019 123.043968 6901.477051 123.08075 2442.612305 124.075455 7009.95459 124.543785 1272.935181 126.972 3307.385986 129.582626 1553.727661 131.951233 1446.464722 131.973969 5236.598633 133.028336 16535.087891 133.064453 5425.117676 133.075638 2032.753784 133.085953 5268.664062 134.03215 15054.00293 134.096588 18835.255859 135.043839 1445.678223 136.047562 2631.24292 136.075714 20722.169922 136.086884 5932.148438 137.059586 12094.235352 137.070343 4203.747559 138.055069 5345.746582 138.066223 4699.05127 138.090851 14917.46875 139.0383 2450.191406 140.034668 2419.814209 140.04538 40488.15625 142.061005 8326.935547 144.982849 2022.717773 146.996658 1480.140015 149.9617 7971.007324 150.054382 10056.512695 150.091278 25393.199219 151.039963 3022.073975 151.075272 6178.849121 151.086151 3213.324219 152.043716 1621.914185 152.070541 2838.509277 153.054779 2724.887451 154.049561 2913.100586 154.086304 1481.920288 154.12233 8190.617676 161.00943 5387.27832 164.069809 1434.22229 164.586044 2901.63916 167.971573 1377.438477 168.065231 14051.151367 168.1017 2029.728882 168.473648 1429.109619 169.072113 99844.984375 172.951935 2399.140869 172.977356 5215.400879 172.992355 7999.896973 173.591965 6212.129395 178.049896 7225.724121 178.086182 57478.472656 178.133926 229159.421875 179.03392 5136.379883 179.069565 6018.913574 179.117737 6345.434082 179.136856 13413.585938 180.101013 1543.101196 181.058716 1448.608887 195.087708 16708.548828 195.110428 20791.75 195.148651 36748.191406 196.008408 3172.013184 196.061539 27836.34375 196.09642 526506.125 196.144669 775760.0625 197.06691 453320.875 197.101059 40755.683594 197.128204 34475.667969 197.147339 47678.457031 END IONS BEGIN IONS TITLE=CCMSLIB00016339087 PEPMASS=196.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C5:0 (delta mass:84.0578) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C10H17N3O/c1-2-3-4-10(14)12-6-5-9-7-11-8-13-9/h7-8H,2-6H2,1H3,(H,11,13)(H,12,14) INCHIAUX=VABGFVQAZJGMHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339087 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339087 SCANS=682 55.055 2103.713135 55.918724 1863.881836 57.064854 1717.601807 57.0681 2808.033936 57.070683 23743.9375 63.37241 1721.16748 68.050316 4297.790039 70.065964 6334.699219 81.6381 1751.498047 82.066002 2034.153076 83.061142 5204.247559 83.086113 4611.984863 83.107895 1602.325562 84.08149 5400.140137 85.065453 17239.84375 87.044502 2303.265625 94.065628 1978.194092 95.060982 602917.875 104.050079 1598.178711 106.065773 2994.310791 108.081085 2020.682617 112.087387 354837.84375 122.060516 3354.588379 125.022957 1836.483643 126.091461 10406.508789 136.039856 2177.893066 136.075989 6106.145508 150.05484 9580.777344 150.091782 5684.703613 154.08699 2079.897461 165.778717 2101.046631 168.029602 3499.637695 168.066467 2826.345703 168.102982 1885.691406 168.138062 2496.768555 172.943954 1947.154297 178.050034 49980.054688 178.087082 4518.050293 178.134216 108490.507812 190.953964 2926.924561 196.005997 1814.869019 196.060989 15765.417969 196.096771 68743.5 196.145081 301761.90625 196.493835 1641.644775 196.983368 1624.079834 END IONS BEGIN IONS TITLE=CCMSLIB00016339088 PEPMASS=198.086 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C2:0 (delta mass:42.0094) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=KBOJOGQFRVVWBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339088 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339088 SCANS=683 54.03447 1031.478394 55.018295 8157.606445 55.054718 2629.177002 55.407032 995.766357 56.049999 5925.018066 56.965374 2380.783936 57.033974 27418.554688 57.07029 1044.986206 58.065529 2846.849365 60.044727 10472.024414 60.081287 4861.525879 61.028767 20674.498047 63.202309 1218.806763 63.432671 1033.389893 67.05455 4598.973145 68.049706 1392.954224 69.033775 19912.673828 69.070091 6090.206543 70.065399 38991.757812 71.013161 4536.794922 71.049431 5721.385254 71.068916 1371.20166 72.044662 2042.619019 72.081039 45584.539062 73.028648 110572.320312 73.08445 1469.611206 74.02388 2517.909912 74.06031 4702.244141 74.096596 25992.314453 75.044548 1048.338501 79.054359 1671.80896 79.647774 943.414062 80.049652 1608.148193 80.122452 902.717712 81.033707 9178.113281 81.045052 1352.625366 82.014061 2540.834473 82.065224 7090.237305 82.281693 1265.452148 83.049332 6789.465332 83.060509 6768.293945 83.085709 1413.395752 84.044525 20946.232422 84.080849 73322.132812 84.959801 13457.019531 85.028473 53014.824219 85.064964 1748.332397 85.075882 1702.022339 85.084061 1389.724976 86.031731 1453.259033 86.060036 26299.582031 86.091225 1621.93457 86.096466 42606.859375 87.044098 88563.195312 88.039207 1804.69165 88.047379 2708.324707 88.076027 1715.829712 91.038971 10294.696289 91.054062 1478.19519 93.04467 1234.920654 93.070221 1446.856201 94.0261 1251.116699 94.0653 1703.836182 95.034027 2635.060303 95.048981 4760.483887 95.060341 31261.986328 95.085472 2380.75415 96.024216 1547.439941 96.04435 39190.140625 96.063278 1439.701904 96.080681 4942.387207 97.028336 33374.949219 97.047958 1539.601074 98.060173 3848.678223 98.975044 12696.917969 99.044014 7421.23291 100.024483 15251.745117 100.075706 21234.292969 101.00824 8595.723633 101.02446 2513.977051 101.071144 1269.18689 102.009018 1397.160767 102.022766 8034.845703 102.054955 4693.532227 102.091286 5322.281738 102.969505 1329.411499 103.024422 9689.885742 103.031364 3958.656006 103.038956 6555.615234 105.02108 1267.757935 106.065132 2708.55542 107.049103 7388.643555 107.08548 1294.323853 108.023598 5377.633301 108.044418 14746.666992 109.028633 5144.715332 109.031944 4220.129883 110.012688 1110.498657 110.07122 272221.84375 110.97551 1210.003418 111.020569 1715.464478 111.028679 6247.613281 111.044006 6572.990234 111.055008 7129.439941 111.068115 2301.169922 111.074547 14980.916016 111.09156 1308.162964 112.03923 98550.609375 112.050362 10874.432617 112.08696 1999.846313 112.999901 1216.067261 113.008339 2780.959229 113.017075 1352.572998 113.042717 7418.27002 113.070786 1359.758911 114.009094 1065.433838 114.023842 5208.829102 114.997429 1053.826416 115.005989 2500.143066 115.023949 1943.006714 115.031578 4027.905518 115.038879 11436.330078 115.086617 2328.372803 116.070145 5510.429688 116.985809 4351.692383 117.021217 1865.198486 117.028877 10658.304688 117.52977 1387.491089 118.035248 5463.171875 119.018433 16772.199219 119.036263 1502.259033 120.024216 2475.951172 120.032707 1859.447144 120.080719 17594.007812 121.032494 1518.463501 121.076149 1347.453247 122.013 2377.752686 123.020874 2344.464111 123.028641 11989.727539 123.043098 1310.819702 123.055229 4645.902832 124.037773 9105.037109 124.075752 5367.288574 125.001694 1603.857544 125.025352 1138.343994 125.070923 5851.132812 125.986267 1884.259521 126.024765 5087.779785 126.040344 1682.034302 126.054832 19323.482422 127.023727 1725.980225 127.038879 12164.453125 127.058769 1436.214722 128.020187 1604.841431 128.070419 2559.970459 128.985992 2258.196777 129.020889 1181.052368 129.029099 10629.286133 129.037109 1359.121216 129.102051 16536.970703 129.529755 2132.559326 130.002869 1237.515625 130.035843 13298.802734 130.086151 11323.048828 130.094955 1334.978271 131.018616 16465.673828 131.036377 1759.131104 132.019241 1507.778442 132.033936 13117.807617 132.050262 2426.364746 132.535172 1698.675537 132.958664 2109.490967 133.016342 7721.905273 133.033752 11629.02832 133.042374 6109.115234 134.05983 10323.405273 134.07045 2371.564453 134.096466 1981.487549 135.029617 7457.875488 135.043976 28242.949219 135.091095 1917.465698 136.006592 1213.405029 136.039108 46863.46875 136.047592 2590.333008 136.075775 15360.520508 137.027679 2069.57959 137.043228 2545.310303 137.059387 2742.944824 137.069336 6415.20752 137.106659 2069.979492 138.023926 4053.476074 138.034164 19932.734375 138.052505 103244.976562 138.065552 9001.426758 138.091522 1276.33728 138.101959 1453.744019 138.534943 2591.533203 138.96402 1401.154419 139.01561 8318.966797 139.039337 40767.28125 139.056183 4838.007812 139.086426 19900.966797 140.024139 3108.866455 140.033127 1709.44397 140.042984 2087.096924 140.070709 2620.060791 141.065979 1640.02771 142.034393 1204.391846 143.018814 36699.007812 143.519409 1570.185303 143.996872 1978.519409 144.020477 5978.611328 144.0336 5075.778809 144.050461 2451.073486 144.996994 1260.703613 145.015823 2060.065186 145.034256 7650.007324 145.050064 8443.272461 146.048981 1892.235107 146.995575 1926.21167 147.013901 2099.828857 147.031448 1134.081665 147.039825 17128.353516 147.112686 7502.846191 147.540314 2461.947754 148.037415 1483.923096 149.029663 1543.462769 150.034073 2554.059082 150.054657 1466.589111 151.086166 1507.26355 151.984146 1788.895142 152.019409 2437.265137 152.03688 1831.485229 152.070343 124472.835938 152.081894 115769.59375 152.107254 1711.072021 153.038773 5372.400391 153.063507 107213.523438 153.07402 7082.562012 153.085144 9967.84082 153.102203 7536.515137 154.036499 7544.890137 154.049744 221469.875 154.133652 8534.195312 155.018799 26614.859375 155.041992 1404.886597 155.053604 20117.597656 155.068314 1803.059448 155.079269 33566.1875 156.01973 6515.478027 156.03299 11987.597656 156.07663 134909.5625 156.97464 12924.255859 157.016312 4848.35791 157.034134 8672.632812 157.046097 1375.428467 157.061081 5564.084961 157.080505 8267.859375 158.00238 1290.845093 158.029587 5682.907227 158.546402 1796.543579 158.996399 6946.914062 159.040131 9863.342773 159.5401 2273.635498 160.047012 1330.73999 161.029465 21376.617188 161.981033 1376.058838 162.031433 2211.853516 162.05484 9730.243164 163.027237 1781.847778 163.03801 8147.130371 163.06015 6456.782715 163.086456 4417.662598 164.03096 2399.587402 166.049896 7666.569824 167.019409 5360.134766 168.04538 15300.883789 168.064758 4005.777344 168.545502 1910.850342 169.032394 1771.923828 169.045654 1630.223633 170.030014 13248.348633 170.989548 12666.883789 171.026917 2144.916016 171.113403 2142.751465 172.046967 1507.797241 172.952545 1639.509277 173.029541 21139.945312 174.030548 10784.919922 174.043625 4492.473633 174.985092 8318.660156 175.026978 7257.681152 175.044983 50046.539062 176.041092 5677.812988 177.006836 1488.301514 177.04953 6034.988281 177.551208 1686.332642 179.079636 2051.584961 179.990677 20990.066406 180.027069 4381.90625 180.064865 30702.970703 180.076736 27187.050781 180.101669 5299.367188 180.974411 1743.015625 180.991241 5581.420898 181.047134 9808.987305 181.060638 51120.066406 181.09407 15572.494141 181.108688 8076.955078 181.133194 31232.839844 182.041382 1860.39209 182.063492 1853.783447 182.08078 8012.918945 182.117691 1893.381836 183.049713 2812.412109 184.044937 2208.159424 184.969864 4587.548828 185.029633 15921.567383 187.044495 2132.927246 188.556839 1261.136841 189.002182 6911.681641 189.035446 8496.749023 191.023178 1838.235352 191.039291 2438.647705 197.053864 21995.154297 197.091049 12053.512695 197.103897 6406.523926 197.127808 21650.621094 197.165253 1892.544922 198.001541 7291.447754 198.021744 6735.849121 198.040756 8562.337891 198.07605 237391.8125 198.088516 61315.464844 198.11319 24838.144531 198.124741 4412.047363 198.160202 6878.327148 198.984879 28353.380859 199.001419 1993.89978 199.020004 6053.072266 199.042587 1389.075928 199.079453 29268.046875 199.105606 34150.347656 199.143585 22828.998047 199.161148 2314.006592 199.180252 8318.618164 202.980026 2267.739258 203.040146 12822.00293 205.036453 1506.780029 205.055496 1954.564087 207.017029 1917.625488 209.030945 1634.483032 215.038452 2818.388428 216.995148 8043.968262 217.030334 1744.368652 END IONS BEGIN IONS TITLE=CCMSLIB00016339089 PEPMASS=198.086 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C2:0 (delta mass:42.0094) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=KBOJOGQFRVVWBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339089 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339089 SCANS=684 79.054947 3568.798828 80.04985 3269.599609 81.034187 7503.22998 81.045334 6365.020508 82.053108 3591.25293 82.065689 5712.995605 83.049828 4181.058594 83.060997 21592.496094 84.076393 5305.843262 84.081413 78478.828125 84.960228 7905.956055 85.02903 43521.253906 85.076675 59526.957031 86.06028 5555.980469 87.044716 36195.894531 87.055679 6477.083008 90.07869 3352.912842 91.039581 7923.76123 92.047478 25710.826172 92.909271 3882.510254 93.045021 13870.392578 94.065239 5376.307129 95.055557 5232.580566 95.060966 68484.179688 96.044945 38773.476562 96.446716 3739.654785 97.028816 8808.857422 98.060524 24549.748047 99.044609 7457.263184 100.075966 4854.428223 102.055222 5392.401855 102.14872 3513.020264 103.039375 6216.739746 106.065758 9060.94043 107.06073 6536.248535 108.01181 205412.03125 108.044769 34971.609375 109.052818 5839.211426 109.076591 17605.130859 109.447227 4530.078125 110.071716 1413782.75 111.044426 8303.734375 111.092186 3864.499512 112.039749 46326.535156 112.051071 13132.399414 112.086906 9164.336914 114.055511 6238.19043 114.091766 31237.390625 115.087067 4441.303223 116.070984 10648.625977 117.055 6102.903809 120.081047 4321.9375 121.076653 8831.640625 122.060196 9138.351562 123.055611 4461.334473 123.080704 4090.008301 124.039513 11175.647461 124.075829 16833.740234 124.087151 8410.371094 125.070961 6568.438477 126.02243 6873.177734 126.055458 30639.367188 126.091141 4633.89209 127.039345 22977.884766 127.048355 3736.928955 128.070969 4715.645508 128.817047 3184.735352 134.027557 28202.599609 134.060364 60014.242188 134.071335 13570.327148 134.096451 4128.512695 135.044327 14165.384766 135.081329 3602.942871 135.091629 6237.726562 136.039505 73111.460938 136.076065 50300.539062 136.086319 6359.172852 136.095474 9044.03125 137.04071 7419.252441 137.068893 87041.171875 137.079361 8089.266602 137.10788 4322.595703 138.023468 31054.326172 138.052704 1273349.875 139.039368 24665.117188 139.049271 5665.711914 139.0867 66646.25 139.123337 3766.093262 140.034317 10802.138672 140.070175 10821.496094 145.050018 31184.505859 150.055588 4179.267578 150.110794 8836.962891 151.086578 5923.398926 151.122986 4488.220215 152.037766 1619559.625 152.070755 92061.335938 152.081787 634688.3125 152.106674 25431.253906 152.117111 4685.246582 153.063553 1547479.75 154.049927 342622.5625 154.133957 7239.435547 155.079163 456248.46875 156.076874 629651.375 157.046616 3723.826904 159.621033 3586.920898 162.055099 92402.21875 162.067734 6742.119629 162.091385 12587.47168 162.111115 4832.217285 163.039459 5397.183594 163.060806 11543.227539 163.08696 11485.59082 163.099014 4282.203125 164.032028 32597.3125 166.050354 4871.381348 168.064957 9407.355469 170.081131 10416.085938 174.99115 3724.493408 175.029037 7952.904785 180.065491 112476.648438 180.077042 143559.921875 180.102386 32498.525391 180.121338 26500.15625 181.058594 895141.0625 181.098175 34882.28125 181.133148 45293.46875 184.012848 9675.766602 188.077179 5231.201172 193.00267 6008.683594 198.023254 26587.869141 198.044174 146385.65625 198.086441 2390211.0 198.113876 162780.640625 198.132126 216976.671875 198.160919 261109.984375 216.072678 10126.923828 END IONS BEGIN IONS TITLE=CCMSLIB00016339090 PEPMASS=198.087 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C2:0 (delta mass:42.0097) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=KBOJOGQFRVVWBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339090 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339090 SCANS=685 53.039169 1222.176147 55.018681 8450.477539 55.05505 9701.533203 55.461792 1433.088745 56.047367 2617.091309 56.049961 39976.070312 56.965546 3535.689453 57.033905 19962.558594 58.065495 12046.923828 59.049877 1843.178833 60.044792 20101.289062 60.056469 1865.528687 60.081509 2968.054199 61.011261 5771.995117 61.02879 31455.431641 62.060909 2776.26709 67.055061 9157.091797 68.050232 7830.400879 68.982887 1443.71521 69.033768 28597.677734 69.070145 25555.708984 70.029442 5889.313477 70.061874 5356.862793 70.065407 116627.671875 71.049438 10889.478516 71.069046 3316.454346 72.045227 7220.727539 72.077408 6196.151855 72.081032 126775.460938 73.028625 94281.460938 73.084869 1960.207031 74.023888 13152.782227 74.0326 1858.049927 74.060303 29003.994141 74.072052 1450.951904 74.096695 14969.848633 79.054733 1825.390259 80.05024 6251.916016 81.033661 21974.136719 81.045067 2713.704834 81.070976 1544.202026 82.053787 1381.568237 82.065155 18282.925781 83.049919 7428.806152 83.060417 36888.1875 84.044487 76825.117188 84.056076 1727.323486 84.073784 8290.467773 84.080849 253693.859375 84.959694 13289.045898 85.023621 6484.35498 85.028442 129207.59375 85.065117 11825.263672 85.076118 23154.162109 85.08493 14805.760742 86.035866 3293.293213 86.060783 9378.250977 86.089127 8760.026367 86.09156 12682.970703 86.096443 255212.84375 86.993515 9256.834961 87.044022 24196.517578 87.055847 2763.711426 87.100555 8994.611328 88.040283 6985.038086 90.055283 2913.640625 91.038986 33853.097656 91.054863 2904.302734 92.0476 1990.669434 93.045341 5844.525391 93.070503 2553.260742 93.998466 1548.518433 94.027168 1692.325439 94.065872 6595.644043 95.050201 9872.265625 95.060265 35019.960938 96.024338 2562.880127 96.044411 19859.869141 96.068306 10981.270508 96.080681 22904.296875 97.022758 3032.88501 97.028328 56408.457031 97.065361 4918.989746 97.076096 11042.498047 98.024437 2178.052734 98.060181 13461.129883 98.096352 11041.790039 98.975288 12938.890625 99.044106 12617.363281 99.056358 11880.949219 99.092422 1687.79895 100.026016 7806.460938 100.039734 1512.676147 100.075577 15396.21582 100.11306 2312.229004 101.00927 7184.574707 101.107956 3469.38916 102.023689 10594.511719 102.054977 38089.855469 102.970963 2344.900146 103.024452 2222.88501 103.039696 3261.71167 103.054649 4935.763672 104.02021 1814.736328 104.996765 3109.464111 105.003265 30235.753906 106.06617 1671.939819 107.050041 2879.657959 107.061592 14773.71875 108.024277 2419.306641 108.044373 62646.867188 108.081749 5535.394531 109.029991 9856.65918 109.065483 3221.474365 109.069366 3395.015137 109.076111 96586.78125 110.013824 7999.650879 110.060547 30349.251953 110.063011 22169.951172 110.07135 376115.34375 110.878548 1460.856445 111.028999 13315.386719 111.045082 10131.720703 111.056526 9186.600586 111.06813 3297.919678 111.075836 20200.498047 111.092697 7417.305664 112.040146 9260.31543 112.050644 27736.847656 112.075607 24999.447266 112.087013 15999.663086 112.11274 3199.063232 113.009209 2146.519287 113.035522 2866.497314 113.072075 6867.146973 113.083382 9443.586914 113.107979 2584.342773 114.016052 1442.033813 114.024246 2935.283203 114.056351 7527.119629 114.066299 60821.878906 114.092712 9868.831055 115.025024 2008.602661 115.032707 2112.419922 115.040291 6262.140137 115.051483 8131.049316 115.07045 2149.112061 115.086807 11152.558594 116.013435 2316.70752 116.070854 12175.319336 116.987053 8388.28418 117.021843 3108.953857 117.030312 13991.051758 117.531128 2330.019531 118.036644 2709.862549 118.065117 1842.962036 118.12365 1427.574585 119.020111 29632.126953 119.05011 2503.324951 120.034561 1703.572388 120.073044 5882.37207 120.080887 104013.882812 120.981842 1783.013428 121.016914 1366.800537 121.032402 2550.032715 121.066811 2617.598633 121.077049 7876.381836 121.085602 10673.610352 122.061523 34374.582031 122.071869 5271.099609 122.097488 4483.837891 123.015335 8743.344727 123.030609 20519.761719 123.056007 2051.361816 123.069313 7193.621582 123.091728 14518.84375 123.53064 1997.601807 124.030609 1741.086914 124.040161 6944.775879 124.077225 8583.466797 124.088387 8854.608398 124.096268 1670.725464 124.592697 2353.960693 125.01844 3413.544434 125.062729 2936.20874 125.072533 16218.272461 125.108734 3181.687012 126.035294 2351.470703 126.046707 5395.530762 126.055069 100296.28125 126.092567 6922.366699 126.103325 4318.745117 127.025513 2914.786133 127.039238 38299.902344 127.050117 4064.179199 127.088219 8986.842773 127.12394 2394.36499 128.024277 8313.46875 128.033676 2284.538574 128.044067 1647.260742 128.070938 32097.044922 128.108749 12075.541016 129.029282 11338.224609 129.065796 14910.695312 129.093262 4581.949707 129.102341 97467.273438 129.531235 2750.543457 130.035934 12953.719727 130.051483 7656.213867 130.086517 49165.484375 130.107025 5598.273926 131.018707 16920.890625 131.091492 6841.91748 132.025314 3001.132324 132.034134 20137.207031 132.53688 2664.747559 133.018036 6209.914062 133.036087 6951.443359 133.077301 2653.583984 134.02449 3203.631348 134.061691 11741.902344 134.071548 3143.994141 134.097687 1944.53894 134.99762 5111.344727 135.030838 10100.513672 135.046509 2249.437988 135.056747 5594.4375 135.093185 6177.002441 136.040359 8818.885742 136.053116 3945.750732 136.063614 72021.78125 136.077438 87982.703125 136.088501 30484.546875 136.11377 3224.614014 137.019211 3078.306885 137.029678 2164.764648 137.047302 7604.009766 137.07045 19929.683594 137.092346 1680.386597 137.107361 16168.205078 138.025085 6388.132812 138.036865 21124.728516 138.052841 180973.0 138.067352 18274.548828 138.093521 4292.250488 138.104279 12513.543945 139.041199 7483.68457 139.05806 9454.448242 139.086929 32330.863281 139.09787 5358.586914 140.024475 9502.822266 140.034332 3550.803467 140.07222 14948.076172 140.083282 6946.757324 140.108185 2943.109375 141.04071 2079.835693 141.067383 3364.587891 141.102386 22620.708984 142.037048 3165.307373 142.087921 8384.584961 142.590424 2306.043457 143.018936 37522.964844 144.02475 3247.404541 144.036209 12779.951172 144.05043 1579.130127 144.067123 3068.172852 145.017502 2470.227295 145.034821 15976.514648 145.049637 36930.097656 146.024429 6148.235352 146.06189 7162.697754 146.997528 3277.916016 147.041977 2939.332764 147.112854 31309.244141 148.047363 2159.189697 149.030624 3386.16748 150.056 2039.551025 150.093292 2094.344238 150.104202 5275.033203 151.044144 3700.937012 151.076416 2010.315674 151.088577 6686.623535 151.124817 2268.602783 152.024445 6941.050293 152.059952 5913.560547 152.071747 65417.226562 152.083786 180314.875 153.044846 16050.731445 153.063583 211605.359375 153.087402 12108.613281 153.102203 16380.03125 153.11496 7769.519043 153.542953 1975.300659 154.038788 4312.10791 154.051559 16274.130859 154.068558 11701.274414 154.087082 12681.394531 154.099411 47478.007812 154.124313 2297.040527 154.135437 3581.213867 155.02034 12670.15332 155.03035 9664.382812 155.079605 63259.1875 155.106781 3959.025635 155.119965 21681.339844 156.021835 1847.801147 156.064972 6928.427246 156.078812 133073.28125 156.97435 12087.036133 157.017654 3024.705566 157.035431 5780.819336 157.062317 2215.586914 157.082031 8167.46875 157.108932 4589.400391 158.031845 17015.970703 158.081924 2055.346924 158.998642 17718.363281 159.016205 2643.602051 159.051651 2889.397217 159.079071 6923.353516 160.047684 3220.969727 161.016663 3148.269775 161.028946 44400.371094 162.033188 2819.810059 162.045349 2588.487305 162.056625 3082.978027 162.079422 2131.505615 163.02742 1609.548584 163.062271 18422.228516 163.088715 24011.46875 164.03421 3494.036865 164.070496 39337.179688 164.107208 29228.53125 165.040192 1887.936279 166.050827 2307.352539 166.06337 7744.312012 166.087433 2908.05835 167.021225 7645.733398 167.081955 1805.828247 168.067322 7234.420898 169.054596 2840.013428 169.099045 6161.470215 170.032928 12669.15625 170.081451 3275.57251 170.094559 3552.78125 170.993423 17504.677734 171.02774 14499.652344 171.113098 12670.600586 171.15184 6506.442871 172.030228 5913.327148 172.046646 2212.342041 172.084167 17686.982422 172.094513 3563.135986 173.015198 2987.935791 173.029373 20695.740234 174.032654 2546.301758 174.046722 3201.173828 174.988403 7431.268066 175.029633 6906.946289 175.047272 8902.816406 175.12204 7791.86084 176.040726 23591.269531 176.08316 7559.450195 176.599716 2049.253662 177.009628 13669.484375 177.026871 1550.463867 177.043274 1799.744751 178.136108 6909.834473 179.084229 10723.282227 179.119934 3186.875977 179.992966 2104.654297 180.066269 13269.058594 180.07782 46464.03125 180.113892 19261.033203 181.04393 4804.083496 181.058456 110124.695312 181.081665 6415.05957 181.099228 34564.183594 181.111023 15738.65332 181.135651 7884.046387 181.148117 2099.18457 181.171875 2415.86792 182.032822 2359.725342 182.047729 9614.683594 182.055115 3807.746582 182.065018 9482.819336 182.082672 46310.914062 182.095184 71394.773438 182.118179 6846.716797 182.130249 54255.445312 183.05188 3217.481934 183.112701 53917.484375 183.150467 2818.300049 184.047379 5830.180664 184.972595 9687.250977 185.029419 21585.863281 186.032913 2078.150391 187.031357 2192.722412 187.047089 2728.615967 189.004379 10291.652344 189.035919 47418.765625 190.003754 1917.973145 190.0401 9664.509766 190.05722 2210.801025 190.094147 3362.469727 191.041611 3583.869873 191.088974 1945.930664 192.079437 1592.405396 193.040344 3030.652588 197.094589 14146.657227 197.131454 71403.757812 197.14917 10847.926758 198.089203 441901.5 198.12532 80802.453125 198.16304 54429.207031 198.986481 24513.306641 199.004593 1638.242188 199.02034 30457.726562 199.054184 2645.532959 199.091965 41735.011719 199.110687 166057.875 199.146362 35732.53125 199.159073 58467.746094 199.183441 10155.231445 200.024719 6547.839844 200.044067 9293.240234 200.064774 6849.985352 200.075348 4093.0979 200.094131 121191.789062 200.107819 73929.28125 200.130951 80940.78125 200.1465 16342.00293 200.179031 10503.560547 201.009247 2058.709961 201.062225 2024.510498 202.982285 3607.542725 203.043198 20706.226562 204.042038 5120.718262 208.049667 1957.773926 209.105774 2474.269775 215.041107 1743.117798 216.073105 2012.480591 216.99559 13154.78125 217.030594 11357.319336 218.055756 1824.5448 218.087616 19652.677734 219.020752 8517.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016339091 PEPMASS=198.087 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C2:0 (delta mass:42.0101) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=KBOJOGQFRVVWBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339091 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339091 SCANS=686 53.712105 1031.807251 56.049644 1750.525879 57.033615 6452.386719 57.938972 1034.515259 59.711277 1137.131226 60.081032 8602.165039 61.039787 2426.148926 62.060116 2423.819824 66.61441 1158.06897 67.054558 1448.762573 69.033646 4804.958496 69.044716 4941.800781 70.065102 5925.195801 71.049065 7631.223633 72.080963 1406.734131 74.096214 1002.079712 75.044243 1044.958252 76.07579 2427.024414 79.943657 1207.301514 81.033348 5729.678223 81.044594 3076.362549 82.052567 2820.997559 82.065247 1854.2771 83.021576 24739.728516 83.049034 2986.058105 83.060371 22676.371094 84.05571 3023.756348 84.080681 2859.904785 86.034966 9461.943359 86.060059 2113.304199 86.071266 1467.537842 86.09639 101991.25 87.043861 1578.693115 92.046707 7738.970215 93.030739 2350.694336 93.044365 8246.336914 93.049713 1633.003662 95.048698 5592.896484 95.060242 66882.859375 96.043617 1354.597046 98.06031 1605.708984 99.043762 10066.441406 100.075516 1319.948242 100.086548 2477.714355 104.992249 1249.72937 108.044098 1940.336304 109.075752 15727.456055 110.071144 883970.75 110.969505 1367.629028 111.043289 2740.955566 111.055237 12607.833008 111.067841 4709.792969 111.074409 20303.402344 112.086533 5570.584473 113.034348 9594.137695 114.066063 123809.25 117.054787 1905.570801 118.025978 5489.217285 118.045647 1233.598633 120.080643 2110.452148 121.039322 15610.129883 121.07547 7466.730957 122.036057 2925.554932 122.04306 31328.433594 122.05986 1581.447998 122.07106 2409.368652 123.044189 1438.624756 124.050064 8540.620117 124.07563 11041.691406 124.086311 1276.561157 125.022942 2258.85376 126.054329 2057.675049 128.044998 11501.277344 134.060425 3906.04541 134.070953 9716.989258 135.007233 1487.163208 135.091354 4437.174316 136.036804 37353.011719 136.047577 1807.48584 136.075989 5473.905273 136.086655 34551.628906 137.021118 4371.692383 137.046921 13991.685547 137.070389 2847.206055 138.024734 1296.272949 138.052933 19679.994141 138.064682 15147.867188 139.037537 7046.51123 139.049896 7223.09668 139.076584 1212.748291 139.086502 2493.61499 140.033783 1912.457153 140.070511 1649.39502 140.613861 1239.760498 142.060974 5711.13623 142.071533 1444.213257 148.074997 2290.853271 151.075775 1571.3396 151.086609 6225.338379 152.070511 21056.75 152.081635 357235.21875 153.041672 1400.144653 153.063965 8774.369141 153.085052 14631.589844 153.102234 3072.550537 154.050003 1516.47583 154.061218 9055.71875 154.133865 15115.103516 155.031693 1473.987061 155.042816 5365.040039 155.05632 18803.371094 156.064087 262618.71875 156.076904 361122.9375 157.070953 47285.402344 161.052216 9655.032227 162.054276 6759.27002 162.091873 1524.605713 163.086639 11875.371094 165.078369 1363.053345 170.022751 1334.763916 170.067535 9582.672852 171.087448 784544.25 179.0625 2536.587158 179.342407 1433.59082 180.02655 8373.904297 180.04071 1418.581177 180.064163 6289.325195 180.077133 59741.195312 180.101013 39967.257812 181.071686 143760.5625 181.097549 7945.826172 182.042358 5911.319824 182.056473 2894.196289 188.0345 1412.485962 197.053696 7811.625977 197.09285 7368.222168 197.11171 1874.605469 197.12677 23258.076172 198.02179 4786.614746 198.037613 15685.998047 198.057724 7730.151855 198.088242 126097.898438 198.110855 12619.52832 198.126968 25522.392578 198.146393 9081.458008 198.996445 6329.398438 199.066788 23866.958984 199.085617 13206.057617 199.106583 31546.361328 199.145187 1887.960938 217.008148 2004.179565 END IONS BEGIN IONS TITLE=CCMSLIB00016339092 PEPMASS=198.087 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=KBOJOGQFRVVWBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339092 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339092 SCANS=687 56.050362 1118.400757 56.416336 715.93512 58.207401 722.851685 69.740005 4625.025391 70.065605 1575.964111 72.081398 3915.541016 74.09713 1525.962524 81.045113 1089.536621 82.038025 907.843323 82.053177 4076.35498 83.060867 10801.121094 84.044876 3875.044434 84.081245 4632.379883 84.960266 1015.220093 93.045158 9767.416016 95.054611 1678.563965 95.060745 51991.972656 98.096901 1121.009644 109.547401 794.43689 109.920044 1116.469482 110.071503 1050779.625 110.220367 1697.921143 111.06839 3441.993652 111.074852 20087.847656 112.087082 7998.268555 120.954018 1235.59375 129.101883 805.463135 129.13887 1459.781372 130.034683 3291.764893 131.018692 4492.542969 131.036209 1204.565552 132.020889 884.032104 134.071167 11625.569336 137.068604 22578.505859 138.052536 36554.753906 138.06456 1691.580322 138.963821 1174.514893 139.056152 1475.392578 140.979568 1906.93335 142.034943 5330.365723 152.081711 387798.4375 152.979431 4374.907227 153.063507 17069.494141 153.085617 10763.285156 154.034882 1896.753296 155.079086 4551.869141 155.819351 960.89563 156.07666 442311.59375 156.974564 24893.46875 157.080704 9735.901367 158.97226 1914.553589 160.044952 1632.627686 161.979858 4644.119629 162.063431 7179.458984 163.04982 1163.72583 169.988098 1747.73645 170.029373 17312.537109 170.990158 91127.101562 171.031067 1321.135498 174.984924 9693.188477 175.98291 1919.104248 176.482025 947.340881 176.982071 3485.665771 179.090088 34535.566406 179.990479 78560.625 180.076111 63546.742188 180.093109 5489.505859 180.974655 5947.543457 180.992081 5804.989258 181.057846 4963.479004 181.078049 3393.619385 184.969498 6429.012207 184.986313 1763.877319 185.987289 1017.795715 188.040024 1438.032227 189.000671 48197.480469 196.987991 1032.107666 197.100693 8139.828613 197.982666 1483.536377 198.00116 44497.386719 198.087006 142406.875 198.857224 1525.358643 198.875748 39950.949219 198.985413 82693.851562 199.000916 4562.375488 199.089645 4975.087891 214.964645 1274.828125 214.998428 1403.76062 215.965607 1753.381958 215.992767 1644.18689 216.011276 5999.357422 216.963699 1257.732544 216.995316 32077.404297 END IONS BEGIN IONS TITLE=CCMSLIB00016339093 PEPMASS=198.087 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=KBOJOGQFRVVWBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339093 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339093 SCANS=688 53.374687 1009.60498 55.018425 1417.510986 55.054653 3041.560059 56.049957 7165.669922 56.965221 33237.957031 57.033981 6563.381348 58.06551 1869.489014 58.817188 1017.097168 58.9981 1153.638916 59.681496 1006.361206 60.044731 4748.56543 60.056068 6807.522949 61.028992 1181.014771 67.054611 1781.116699 68.049721 1467.20874 69.033676 2606.552734 69.045143 2606.02832 69.070274 3042.337891 70.014183 1726.184326 70.061783 2151.677734 70.065437 46580.789062 71.068657 1237.285645 72.044563 1866.248901 72.080994 18618.189453 73.028679 2958.503174 73.064041 1261.681763 74.060493 1372.199463 74.096664 1448.859741 74.93116 8696.424805 78.021996 1177.318726 81.033554 2496.579346 81.044754 7186.96875 81.070236 1648.311401 82.013878 2840.210938 82.052727 5321.8125 82.065254 5939.830078 83.04953 2992.070557 83.06041 16055.358398 84.044464 7917.88623 84.076157 2170.331787 84.080864 38553.375 84.959785 780579.0625 85.028503 6766.678223 85.064873 1319.29248 85.076126 8840.810547 85.08403 1830.632935 85.963112 1380.807617 86.06015 2533.711182 86.096306 5833.783203 86.992867 1486.991943 88.024399 5243.447266 88.039467 2129.43335 88.952713 1555.610962 93.044655 11476.523438 94.064697 1583.755737 95.049835 2232.979248 95.060333 70295.359375 96.04422 7440.010742 96.080772 2831.648926 97.028404 2816.034912 97.07608 2654.998535 97.991112 2033.945923 98.060089 1990.8302 98.975349 14330.126953 99.044296 2118.975098 99.09153 6787.290527 100.024307 14130.676758 100.075645 7019.089355 101.00824 1531.983765 101.024971 1888.12085 101.059807 5831.807129 102.021828 2878.135986 102.040085 10541.518555 102.062843 1893.967773 102.970245 141059.265625 103.023987 2501.446777 104.037399 1590.821655 105.003548 2750.963623 107.060295 2666.349854 109.040016 5074.382812 109.07605 12502.830078 110.071251 1632076.25 110.975159 2961.573975 111.055191 4142.605469 111.068039 15610.363281 111.074608 94989.007812 111.091408 2154.978516 112.024216 7961.82666 112.050766 1268.427734 112.075562 1913.64856 112.078781 1420.956055 112.086845 23749.425781 113.008072 6902.131348 114.008293 1615.671875 114.054916 2616.009521 114.09169 1619.833008 114.10247 8945.408203 114.955017 1383.59436 115.024109 1202.070435 115.08712 1573.849243 115.957642 1829.061646 116.070473 2685.925537 116.985802 5996.020508 117.073257 1403.671997 118.034424 1603.944092 119.018532 11599.374023 120.031868 1788.93103 120.05072 1403.080933 120.080627 2036.096558 120.980782 37835.304688 121.076035 2332.588379 121.568016 2295.240967 122.013359 1496.374878 122.060394 2066.446777 123.054375 1647.323853 123.091553 2916.704834 124.087502 1575.309448 124.597092 1721.23877 125.055939 7171.223145 125.070763 2245.37207 125.107849 1778.508667 125.986069 59731.609375 126.595291 1558.875732 127.086456 5909.913086 128.019196 20778.363281 128.070801 2621.200195 128.080444 2015.67688 128.118561 1893.119019 128.986221 7213.44873 129.020004 5539.268555 129.029037 1598.587402 129.10202 3016.452148 129.13855 9992.944336 130.018646 10965.345703 130.034912 69648.78125 130.049942 1985.156006 130.08606 2276.379395 131.002609 1776.844116 131.018906 46598.398438 131.035873 8122.461426 131.519455 1623.096313 132.020126 6581.161133 132.031708 9352.280273 132.049957 2530.655029 132.96579 13327.948242 133.016174 6714.014648 133.967804 6752.894043 134.061066 2050.551025 134.070862 20806.052734 134.996826 5592.666992 135.054718 2657.245117 135.091187 3099.036377 135.583847 2373.227295 136.03833 2227.250732 136.051758 1600.857544 136.074875 1471.033203 136.086258 2844.1875 137.069763 7066.697266 137.107391 8484.272461 138.025192 1864.480835 138.05304 14187.555664 138.066116 10944.580078 138.101944 1935.584229 138.111221 5208.570312 138.676697 1257.991089 139.016464 2067.262207 139.049973 7204.906738 139.086441 7512.731445 139.496399 7796.791504 140.002029 3173.44458 140.019211 2802.914062 140.070511 4909.536621 140.080933 1545.484253 141.493912 5725.836426 142.034866 7944.896484 143.01796 2725.424805 143.066956 3000.190186 143.99675 99681.804688 144.033096 1582.591919 144.049805 2473.007812 144.588379 1700.081421 145.033585 1448.851807 145.110962 2023.978882 145.496414 1798.519775 146.013168 1675.713013 146.538666 3108.588379 146.592102 1438.621826 146.996536 2664.607178 147.013596 3044.394043 147.600143 8119.936035 148.028152 4976.510254 148.045227 15977.626953 148.102066 1946.770996 148.501678 14152.179688 149.029526 8760.321289 150.006577 2779.692871 150.03241 1878.399292 150.042801 2160.986084 150.498581 1890.369141 150.976044 7069.044922 151.035385 2488.071533 151.523529 5388.489746 152.081818 774570.6875 152.592194 5481.934082 153.05191 3027.516846 153.064926 25102.986328 153.08519 58479.566406 153.102264 28657.724609 153.494278 10774.710938 154.021927 4421.422852 154.03479 48049.230469 154.047546 2945.866455 154.500732 1643.969116 154.568954 1678.82251 155.01738 1962.822876 155.035721 9623.666016 155.066956 4564.101074 155.080963 12190.035156 155.491211 1676.139648 156.033493 14283.326172 156.076813 768021.25 156.981094 1883.235107 157.015884 2218.729248 157.035034 2837.225586 157.08075 51951.773438 157.095261 1823.175293 157.506927 5738.539062 158.013321 9516.743164 158.02977 69361.921875 158.996063 1877.639893 160.027786 6400.209473 160.502762 5110.401367 160.960724 14130.827148 161.012115 2703.878418 161.028534 1864.291748 162.007874 10798.335938 162.499664 9551.131836 163.050568 1782.29126 163.086655 2156.948975 163.999329 1901.831177 164.021851 11505.535156 164.495117 2931.288574 164.520401 3122.844727 165.007751 1870.503296 165.025513 1645.476318 165.038361 3195.87085 165.066833 2105.69043 166.019333 4614.401367 166.056412 2499.849854 166.999191 10421.933594 167.012024 4170.958984 167.025894 2050.984131 167.068787 2014.102295 167.081635 7670.070312 167.105652 2926.125977 167.118225 5529.519043 167.491669 8001.727539 167.515076 1634.176636 168.018127 1886.712646 168.992615 3002.580078 169.046097 8587.859375 169.097672 5160.833008 169.595139 1929.107056 170.02948 2339.482666 170.046753 1495.238525 171.024979 25044.177734 171.061066 2831.415771 171.112778 2503.798828 172.045837 7033.097656 173.026657 12374.356445 173.045792 2308.847412 173.518372 7163.799805 174.006958 12724.763672 174.024567 9883.120117 174.043015 7733.595703 174.087021 1740.81958 174.499573 7983.500977 174.991211 6935.091309 175.026138 10330.394531 175.044586 2625.848877 175.119461 1692.860107 175.499619 1838.766846 176.004303 8863.212891 176.022797 7679.331543 176.040268 65709.1875 176.498062 2828.325684 176.519119 5201.166016 178.018661 1536.977905 178.971497 7709.908691 179.09166 2774.800049 180.026855 2831.142578 180.076813 164937.640625 180.508713 2025.770386 181.009888 1659.843994 181.060135 14336.43457 181.079971 17221.333984 181.097198 15568.46875 182.506699 2829.129395 183.008392 6560.47998 183.506058 9272.411133 184.502487 4403.183105 184.534119 1906.137939 185.481476 1688.709961 185.517502 1902.501099 186.009247 2726.967041 186.506332 2128.972656 187.00264 27856.044922 187.023117 15212.202148 187.481552 5712.78418 187.519272 1556.868164 188.0056 5637.584961 188.02243 2537.945312 188.039764 1611.500854 188.077545 1770.419556 188.497986 5948.153809 188.955933 30058.787109 189.035583 36662.992188 192.018936 3620.227539 192.03334 8940.530273 192.490143 2305.027344 192.986649 2587.257568 193.002228 8038.283691 193.03714 2137.485352 194.031876 1507.657104 196.028351 5504.241699 196.487 17585.539062 197.054764 8770.387695 197.089478 28598.732422 197.128311 45853.433594 198.023605 6932.774902 198.087311 377575.71875 198.159943 41632.214844 198.195892 2061.108154 198.502655 2229.233643 198.989456 2541.589111 199.02002 39663.433594 199.03656 4297.157715 199.05452 2992.666748 199.070175 12333.270508 199.089874 34254.535156 199.107803 39492.019531 199.144287 5948.733398 199.161682 2228.858398 199.193451 1844.796997 205.013275 8691.924805 205.491852 14695.064453 206.965897 25592.753906 216.950684 34409.050781 217.03067 13055.249023 END IONS BEGIN IONS TITLE=CCMSLIB00016339094 PEPMASS=198.087 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=KBOJOGQFRVVWBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339094 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339094 SCANS=689 55.055069 3093.473633 66.039116 2130.044189 68.180031 2412.471924 70.065742 2451.472412 79.93428 2302.285889 85.029083 6382.327148 95.060944 10375.43457 95.62838 2377.143555 97.028831 3331.963867 98.024117 4400.308105 110.024025 4664.02832 110.071732 334353.09375 116.071121 2472.900879 119.049278 3988.037598 125.00061 2713.378174 126.955521 3848.459473 127.014786 2475.200684 127.039101 4563.456543 133.107224 2225.102783 134.060165 24283.460938 134.071686 5481.833008 135.044083 2584.131104 136.075897 10310.198242 144.966141 2592.153809 145.04982 9866.787109 146.974472 3845.903076 152.071442 31378.375 152.082001 218800.15625 156.07695 219832.609375 156.518585 7610.20166 156.974518 4270.174805 163.060364 5808.66748 165.524216 2929.49707 172.5159 3023.597168 174.985077 31457.320312 179.990128 3812.704346 180.065674 23561.873047 180.076782 49181.570312 180.695312 2336.799072 184.073456 8877.933594 190.320831 2642.146729 198.001297 18409.494141 198.076797 10040.956055 198.087372 172852.171875 198.123825 11446.983398 END IONS BEGIN IONS TITLE=CCMSLIB00016339095 PEPMASS=198.09 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C2:0 (delta mass:42.0132) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=KBOJOGQFRVVWBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339095 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339095 SCANS=690 56.243313 163204.296875 64.455856 151915.078125 71.059731 197148.6875 72.062958 1491330.375 81.044785 378950.1875 82.052826 788035.0 83.060349 2688579.25 88.094131 333638.4375 89.097374 2359089.75 89.359444 198707.296875 93.044662 1749780.875 94.047974 192785.140625 95.060318 12046553.0 96.063499 2969581.5 97.067665 201712.1875 104.034691 272293.78125 106.441231 179985.0 108.010612 191999.578125 110.071251 270076960.0 111.068146 2827027.25 111.074493 72461544.0 112.071068 444374.875 112.078102 4280540.0 112.086899 2366270.0 113.090385 715739.0625 115.076851 355706.84375 116.080238 1148477.875 119.072144 342919.0625 134.071213 2413433.25 135.0746 944001.0 135.12233 1080299.0 136.106598 401670.46875 138.065659 416496.90625 139.049881 401450.84375 151.043594 316302.03125 152.081741 54269020.0 153.085251 24226500.0 154.088593 3075256.0 156.07666 87262160.0 157.080139 32654668.0 157.094391 238545.734375 158.083527 2587823.75 180.076538 4065509.75 180.090775 237552.484375 181.0802 1713020.625 192.653534 229354.21875 198.087112 7607009.0 199.090744 3664689.5 200.09407 395262.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016339096 PEPMASS=198.09 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C2:0 (delta mass:42.0132) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=KBOJOGQFRVVWBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339096 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339096 SCANS=691 50.429661 4990.15918 51.223606 5114.544434 57.070019 8025.951172 58.065517 7530.616699 60.044621 31715.720703 60.072269 8279.875 61.002106 6255.661133 61.075401 220161.625 61.0784 12082.831055 62.051075 7088.674316 68.883575 5431.969238 69.033485 6030.478027 69.069984 29132.978516 70.065247 28792.220703 70.94191 15994.367188 71.048798 6152.335449 72.062843 56479.136719 72.080719 55149.722656 72.957512 7920.673828 73.075302 12578.109375 73.827278 7062.117188 74.078506 181650.125 74.096436 65647.671875 74.952568 6014.282227 75.054474 43477.078125 75.090691 13809.053711 76.066795 9608.554688 76.094131 133265.109375 77.070023 28972.75 77.100227 7774.595703 81.069603 7339.367676 83.060287 15085.472656 84.080887 14024.199219 84.959511 9819.337891 85.028358 40341.523438 88.038719 10340.166016 88.057533 7245.941895 88.093994 14820.554688 89.097198 80696.671875 89.999924 12244.233398 90.94767 16073.09375 91.04924 46306.964844 95.060211 111903.304688 95.084961 7348.296387 96.063766 40116.949219 100.075722 29316.220703 103.031563 6944.774902 104.034927 31108.949219 104.089272 7864.829102 105.047295 7184.280273 105.0923 29936.371094 107.950745 8635.759766 108.010063 28114.134766 110.07122 2348440.0 111.074509 633182.75 112.077919 42335.683594 112.086472 16107.125 113.09021 8203.144531 115.076691 12317.703125 116.080009 40074.734375 117.092499 60543.625 117.128654 6955.900879 118.095741 284652.75 118.132118 47575.664062 118.942459 32758.046875 119.108139 74124.460938 119.135551 156268.25 120.111275 256462.4375 120.119255 30850.757812 121.100739 6640.497559 121.123589 107856.992188 122.126801 46813.800781 123.130089 11646.500977 133.114578 10098.387695 134.071152 13417.655273 135.122238 16258.578125 135.945526 12720.357422 136.106339 45454.699219 136.16185 15629.466797 136.953506 9516.298828 137.137512 15903.75 138.149628 11854.428711 139.962906 8212.493164 149.139587 7963.070801 150.040237 27460.087891 150.141769 28776.798828 151.043167 54393.933594 152.081818 484957.28125 153.085281 201486.65625 153.980392 15843.463867 154.088211 38401.632812 156.076599 882075.5625 157.080078 288512.125 158.083466 34457.589844 158.974426 7706.482422 172.989014 7576.611816 174.984436 9224.27832 176.981186 39038.976562 179.175461 128713.640625 180.076767 33599.191406 180.178268 310166.28125 181.07988 14660.19043 181.191483 148610.703125 182.194717 89383.992188 183.198105 10272.352539 196.147003 45668.925781 196.202301 69399.476562 197.150604 107893.5 197.204895 172650.03125 198.086655 80398.875 198.155792 32023.958984 198.217972 110611.851562 199.050232 7961.675293 199.090424 33354.839844 199.180313 9711.902344 199.220581 59057.679688 200.224548 9229.708008 216.796677 8050.183594 END IONS BEGIN IONS TITLE=CCMSLIB00016339097 PEPMASS=198.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C8:2 (delta mass:122.0732) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC=CC(=O)NCC(=O)O INCHI=InChI=1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h4-7H,2-3,8H2,1H3,(H,11,12)(H,13,14) INCHIAUX=FAVDPDFBBBQJQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339097 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339097 SCANS=692 53.954082 752.376587 55.054718 1046.401489 55.93483 1595.006592 56.965195 4066.593506 58.065575 803.478638 58.923561 968.895325 60.080791 752.843994 65.183304 841.778931 67.054703 1705.696167 67.491013 847.64624 69.045212 1870.962646 69.070282 2100.330322 70.065498 2356.19458 72.937424 1693.189819 74.096718 7304.725586 76.039551 21283.015625 82.064781 1052.886963 84.080833 2133.412109 85.028114 1023.338928 86.060143 1202.088623 94.064987 1144.217041 95.049042 1180.523315 95.085548 7978.633301 98.975311 885.999817 100.075546 4601.79248 101.360382 982.245056 105.12429 862.615356 110.071373 993.256714 112.075676 8962.323242 113.963646 4476.866699 115.964294 8761.800781 116.985474 939.327332 123.080444 31199.314453 124.076012 1557.869751 127.784676 927.830872 127.979599 1027.709473 131.97464 1134.407349 132.95726 1353.637329 132.994583 1008.671936 134.972763 1202.146851 138.053741 1277.798218 139.086349 1810.555176 140.070175 965.912231 140.107819 1314.087036 141.091049 7382.506836 152.07048 1383.376587 152.106934 5925.025879 153.102814 1177.025146 153.980362 1266.086914 154.123032 1593.458862 156.102127 14211.447266 156.958664 6806.711426 156.971237 857.050476 157.016983 2344.675781 161.835129 1156.338867 165.00592 1094.444702 174.968689 7292.128418 174.98555 9059.443359 175.028107 5938.074707 179.090607 1240.534546 180.064774 2139.76709 180.101929 4501.266113 180.137421 1186.875122 181.097107 946.234253 182.043427 3660.031006 183.493454 1090.326294 192.979095 2047.107422 193.002502 1139.220947 193.038605 1106.562378 197.066956 4961.130859 197.092407 1114.03064 197.12886 4475.717285 197.984894 4666.134277 198.001404 3617.640869 198.057358 1849.653809 198.073792 9909.291016 198.112228 39735.828125 198.125809 1476.983032 198.131393 1287.445312 198.148315 9490.136719 198.993835 1856.187378 199.058304 6813.510742 199.108322 3737.682129 199.180923 1993.692017 END IONS BEGIN IONS TITLE=CCMSLIB00016339098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylputrescine-C4:1 (delta mass:68.0259) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC=CC(=O)NCCCCNC(C)=O INCHI=InChI=1S/C10H18N2O2/c1-3-6-10(14)12-8-5-4-7-11-9(2)13/h3,6H,4-5,7-8H2,1-2H3,(H,11,13)(H,12,14) INCHIAUX=LTSZZOZNEXTPLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339098 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339098 SCANS=693 55.018417 1771.981689 55.054802 2556.098877 55.934906 2038.651978 57.033928 2323.015625 57.070385 908.061218 60.044998 1351.234863 61.040092 2290.896973 64.348564 859.573669 66.82309 963.317444 67.054604 4608.812012 69.070213 4066.797852 70.065506 1598.54248 71.049355 17681.042969 72.044571 10781.698242 72.081009 75868.054688 72.937447 2137.170654 74.096535 1207.496704 76.039566 4818.367676 76.122032 1067.197998 79.054482 2012.040161 81.033737 5043.391602 81.070061 6770.387207 83.049316 5916.33252 83.085747 1946.63501 84.080673 1311.9552 85.028534 4504.374023 85.064911 5170.985352 86.06015 2479.736084 86.096458 30521.101562 87.043907 1948.673584 89.963692 1291.671021 90.947731 6566.121094 91.054008 2140.453613 93.07 7451.451172 95.04921 10074.591797 95.085403 13815.584961 97.028275 2306.550537 97.064766 1326.997559 97.10054 1631.498535 98.059868 1107.728271 99.044014 5156.287109 100.075378 2088.096436 101.023018 1347.989136 102.091499 2058.738037 105.069939 2553.80542 105.937218 1081.030884 107.085197 1608.64209 108.958458 1583.352173 109.064789 5910.162598 109.101089 5353.794922 111.044014 6083.425781 112.111961 6625.626465 113.059624 2455.5625 113.107315 10839.268555 113.963234 1642.768677 114.054893 1869.247437 114.091309 218687.5 114.127785 9820.272461 115.039093 1521.107178 115.094734 4729.446777 115.977837 1634.686279 116.966095 1680.771362 116.974533 41469.644531 116.996834 2320.568604 119.085464 14940.154297 123.044136 2083.545166 123.080765 7576.271973 123.969139 1737.865723 125.059471 1457.896118 125.096016 1460.925293 125.517479 1286.863037 126.091141 1993.796875 127.038437 10089.786133 127.075302 1135.881348 128.106964 25444.478516 131.117828 220975.0625 131.973755 2354.240967 132.12117 4723.806152 132.969406 133493.765625 134.985275 19478.341797 135.007477 4288.859863 137.060074 8275.87207 137.069992 1163.736938 137.096054 27419.017578 138.090805 2471.370117 139.038925 50880.121094 140.106979 2439.766846 141.054016 4282.691895 141.091049 1113.878662 141.110092 5190.706055 142.086624 4111.617676 142.122604 63771.878906 143.125824 1329.52356 144.011261 5538.195312 145.133469 40857.265625 145.145004 1510.693604 146.960846 1392.871338 147.080536 4931.017578 148.964432 1837.881592 150.980057 68262.5 154.122543 4431.460449 155.027313 5535.075195 155.070206 1949.343262 155.106323 9810.800781 155.974121 1936.203491 156.047791 5145.293945 156.101868 45074.183594 158.117203 1851.744019 158.136932 1691.747803 158.987564 12177.486328 159.067398 1113.994019 159.149231 32950.125 160.043106 2075.189697 160.075439 7699.897461 160.087067 1579.072754 160.964386 37882.308594 165.054871 6334.703125 165.091049 14775.114258 178.974976 45884.558594 182.118805 1309.848022 183.065094 7411.975098 183.101807 6163.26416 184.005844 1646.976318 184.043015 1358.587402 184.097351 1171.525879 184.133102 2169.260498 185.043839 6026.40332 185.059769 1469.470093 186.115051 2652.804932 200.090607 1226.901733 200.127411 9026.178711 200.147171 3796.034424 200.164764 1734.462891 201.009796 4937.849121 201.074341 1557.506104 201.101532 6204.938965 201.128906 1231.445312 201.159439 39739.011719 202.050735 1945.009644 202.086166 4301.619629 202.106537 4957.782227 202.144073 1405.744751 END IONS BEGIN IONS TITLE=CCMSLIB00016339099 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C5:1 (delta mass:82.0416) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) INCHIAUX=IUXSNNOHIMIXKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339099 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339099 SCANS=694 55.01828 1647.255981 55.054619 21753.875 56.050011 1242.543579 57.033974 1576.324585 59.022507 901.253296 59.049629 4919.838379 59.528633 872.152893 59.924786 803.443787 60.044785 2492.543213 61.122604 810.550293 66.299004 897.791687 69.033752 1136.654297 69.070259 2299.84668 69.936043 860.430237 70.028976 1003.629272 70.065369 13754.959961 71.068375 945.906311 72.04435 1509.937866 72.080956 61506.632812 73.064995 2216.776855 73.08419 1162.335205 73.348251 870.204529 74.096535 9445.350586 74.87323 934.861145 75.099991 1031.340698 79.054466 1378.064941 81.070023 1494.402832 82.065208 15482.151367 83.049271 6220.502441 84.044403 4522.711426 84.080879 12126.31543 86.096428 41984.101562 87.05542 4902.559082 91.053902 1563.917236 93.069801 1632.898804 94.065109 6034.015137 95.048965 1510.021362 96.044037 1817.356812 96.080894 1646.1521 97.064751 1282.817261 98.023315 4232.585449 98.059898 7418.456055 98.09613 1310.876099 99.925217 1075.830444 100.075508 8251.463867 101.05954 9899.973633 102.054893 1224.280762 108.044693 1089.524902 108.080597 7009.131836 109.064636 1260.066895 110.060097 5432.700195 110.096451 2010.129761 112.075516 4719.799805 116.070396 4424.6875 118.085938 10045.626953 120.080421 1244.963745 121.064743 1737.142212 122.059937 31868.052734 123.043854 1164.653442 124.075554 2168.920654 126.055038 1680.396973 126.09124 4078.000732 128.07077 2074.708008 128.106888 12419.306641 130.049911 2231.452881 130.086258 1682.278931 136.039322 1256.210938 136.075516 34485.105469 136.111511 1136.010132 137.059448 2051.89209 138.054794 2146.623291 138.091049 7323.844727 139.07515 2530.574463 140.070389 53628.285156 141.073807 1478.404907 141.101776 8822.831055 153.073975 1160.587769 153.138458 1221.389526 154.031403 4587.599609 154.049911 4063.199707 154.086258 45149.113281 154.122437 241952.4375 155.117157 5406.681641 155.126923 4386.55127 155.974319 1302.615845 156.101593 9714.266602 164.070343 10176.084961 171.083694 1154.103149 172.042084 2190.845215 172.097214 1613.013672 173.128067 7001.556152 177.955612 1812.814575 181.133514 1275.318237 182.080978 53098.890625 182.116913 2450.514404 183.06488 2169.51001 183.084808 1347.473633 183.11235 1352.909668 199.079666 12172.413086 199.143112 16199.145508 199.179901 8832.874023 200.036774 5721.597656 200.054565 3524.675049 200.091858 52555.199219 200.127655 226766.9375 201.130325 8615.770508 END IONS BEGIN IONS TITLE=CCMSLIB00016339100 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C5:1 (delta mass:82.0416) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) INCHIAUX=IUXSNNOHIMIXKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339100 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339100 SCANS=695 55.018322 10682.65625 55.054695 290550.59375 55.934849 6507.56543 56.058029 6411.146973 56.965214 2777.702148 57.057652 1405.506714 57.070297 74336.273438 59.666283 966.285217 67.054596 1500.07312 69.033745 30805.542969 69.070068 17909.794922 69.87545 1138.438843 70.065376 4937.898926 70.958069 1993.177979 71.049538 1816.049683 72.081001 1178712.75 72.937447 1306.338135 73.077927 1789.912964 73.084297 20273.492188 74.096535 8795.235352 74.763924 1134.80835 81.069923 2255.625732 83.049225 1053293.75 83.085701 1921.332031 84.052475 27975.470703 84.080971 2272.774658 85.10083 1374.005859 86.096428 82801.53125 86.292603 1255.956909 88.968437 9934.132812 90.94767 2300.083496 93.069855 1672.340942 95.049088 1283.610352 95.085732 5319.010742 96.044182 8954.163086 96.088844 1541.765869 96.72776 1107.864258 98.059998 72619.710938 98.096313 1718.824951 99.020096 1961.132812 99.044266 2638.228271 99.063637 1709.717285 100.075005 1398.304932 107.085487 2424.054688 107.950218 3043.491699 109.10096 2324.625244 111.116776 21971.162109 112.111984 8281.320312 112.119606 2546.947998 113.059372 1378.549316 114.971458 1936.827637 116.070564 196729.5 117.07357 2662.638428 118.086174 378727.03125 119.089806 9138.942383 121.101097 1947.229614 123.080475 1491.432129 124.03936 12573.592773 124.075661 5507.075684 125.005569 9140.322266 125.0597 6242.570801 125.070686 1411.608154 125.07946 10058.022461 125.9608 5826.758789 126.00853 1632.970459 126.063255 1393.940674 126.091087 1944.176392 128.950577 38417.28125 131.974365 2861.650635 132.101883 5822.64502 133.032639 2250.639404 135.94545 11617.835938 136.07486 1376.656616 138.23407 1296.941284 139.020706 1733.522705 140.069885 1379.742065 141.163498 2595.657227 146.961273 26409.386719 151.050079 10308.795898 153.955795 9391.003906 154.122589 367406.21875 154.158539 6515.804688 155.126053 17102.994141 155.974869 1649.654419 157.052109 1767.149902 158.117813 9108.707031 158.961105 11946.322266 168.101913 28705.830078 168.560928 1753.078735 172.076035 6422.630371 173.070618 1550.270386 176.971268 3094.182861 177.956146 1988.7146 181.040253 1792.54248 182.117477 19358.005859 182.153732 1646.484375 199.042664 2241.00415 199.115677 1366.956909 200.043869 1367.253906 200.069977 7731.682617 200.128235 27990.132812 200.164627 5222.165039 201.04686 209251.25 222.042603 1423.965576 END IONS BEGIN IONS TITLE=CCMSLIB00016339101 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C7:0 (delta mass:112.0888) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC(=O)NCCCCC INCHI=InChI=1S/C12H25NO/c1-3-5-7-8-10-12(14)13-11-9-6-4-2/h3-11H2,1-2H3,(H,13,14) INCHIAUX=GUDYPJBECYDZAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339101 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339101 SCANS=696 76.039673 4988.660156 79.054596 21192.054688 79.451935 2838.16748 80.77253 2808.330322 81.033768 3509.758057 81.070473 43237.609375 83.049652 3312.693359 83.060669 2923.613525 83.086006 18826.359375 84.044914 4724.4375 84.081261 59212.964844 85.02861 5561.594727 85.065346 30765.119141 85.084625 3027.753662 85.101509 3630.904541 86.060516 13663.637695 86.096886 529916.5625 87.044525 26101.931641 87.080719 3514.100098 88.039757 326327.65625 88.112511 208029.953125 89.115967 6795.080078 91.05468 62617.507812 91.305763 3178.534912 93.070267 56916.808594 95.049545 12569.076172 95.085899 899841.1875 96.089195 83193.820312 97.06517 5701.884277 97.101425 23973.144531 98.096672 13062.242188 99.044678 4744.72168 99.080772 14453.201172 100.075958 5746.447754 100.112358 22476.609375 101.023697 5253.876953 102.055328 4236.38623 102.09156 24658.021484 105.070145 15688.207031 107.085518 19929.144531 109.06501 7200.295898 109.101433 143022.296875 110.104774 13223.124023 110.975235 3328.460693 111.080803 13882.819336 112.112289 190007.03125 113.059875 29974.642578 113.09626 253701.421875 113.115524 18611.509766 114.066086 4629.841309 114.092361 4865.56543 114.0998 20861.556641 114.127747 8013.123535 116.143517 44575.355469 117.069984 4202.668945 118.086273 5200.255859 119.085632 242365.75 120.081001 5982.973633 120.088943 24338.664062 121.065102 4151.039062 121.100876 6855.523926 123.080597 18961.322266 123.117172 7178.089355 125.0961 19078.878906 126.127625 48183.203125 127.112076 3718.703125 128.106308 3287.903076 128.950836 24861.414062 129.069946 5636.147949 130.122604 3907303.25 131.085602 13241.740234 131.126083 336606.625 131.456589 3643.174072 132.101837 314564.65625 135.945175 4672.797852 137.059982 7555.447266 137.096054 277935.46875 138.099487 32087.617188 139.111313 6925.905273 140.106537 7725.905273 140.143311 14673.283203 141.091156 6350.474121 144.081009 4108.361328 144.138428 29622.763672 145.016968 6263.459473 145.064011 4439.225098 145.101303 7148.908691 146.058807 3688.020752 146.960983 6664.732422 147.080261 39118.828125 149.095917 3669.895996 154.063736 4775.564941 154.122452 17387.236328 154.158401 4243.691895 155.072128 4775.486328 155.085129 6294.53125 155.106766 39519.101562 156.080154 5303.648926 156.138092 45103.425781 157.100815 3972.59375 158.960495 5208.146973 159.043854 5184.355957 159.101578 6234.388672 159.116776 5152.083496 163.027237 4797.068848 165.090729 64146.835938 166.084671 4149.158691 166.122223 31802.660156 170.096466 5262.652832 171.032166 4172.13623 172.075607 53504.085938 172.133743 3443.625977 173.078552 6854.616699 173.117188 21685.818359 174.080063 14938.692383 179.101486 4223.756836 181.053207 3578.835693 182.116699 15214.032227 182.153931 14461.292969 182.190094 226729.125 183.085403 12779.673828 183.101501 16179.449219 183.116364 4206.465332 183.193512 36542.054688 184.098114 31025.642578 184.132919 100700.976562 184.16893 55595.417969 192.090012 14637.299805 199.064682 4665.153809 199.132263 21592.029297 199.181107 6171.70459 200.072449 25008.378906 200.200684 5923580.5 200.236786 537244.0625 201.089661 9660.426758 201.11116 34402.785156 201.128235 20287.027344 201.204071 945768.125 201.23996 105690.632812 202.085815 6617.330566 202.144318 24683.097656 202.180588 3869.856934 202.203033 8769.875 202.218842 45391.59375 203.058853 5175.279297 211.063171 6764.258789 217.073196 4530.666504 218.610336 3444.916748 END IONS BEGIN IONS TITLE=CCMSLIB00016339102 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C7:0 (delta mass:112.0889) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC(=O)NCCCCC INCHI=InChI=1S/C12H25NO/c1-3-5-7-8-10-12(14)13-11-9-6-4-2/h3-11H2,1-2H3,(H,13,14) INCHIAUX=GUDYPJBECYDZAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339102 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339102 SCANS=697 76.843628 2009.355835 81.070343 7376.333984 85.065285 5274.005371 85.101761 6136.302734 88.040123 2894.885742 88.076317 10160.068359 88.112556 10911.311523 93.22731 2395.688965 95.08609 9240.93457 100.11219 2235.613281 102.091972 6297.277344 112.120277 4864.752441 115.797325 2467.544434 116.10704 4860.544922 117.959808 6678.348145 123.080902 3068.032471 123.117256 2144.105225 125.961456 2469.040527 127.112228 2798.994385 128.95105 6303.124512 130.122849 570834.3125 135.944977 4730.055176 135.96991 3015.534668 144.138397 5047.566895 146.962524 4740.747559 147.116333 2241.221436 158.1539 9174.417969 158.19043 52312.824219 158.961685 4123.240234 159.157898 31593.164062 164.15274 3532.717041 187.458359 2202.637695 199.238434 2173.461182 200.201004 1823594.625 END IONS BEGIN IONS TITLE=CCMSLIB00016339103 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylcadaverine-C3:0 (delta mass:56.026) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCCCCNC(C)=O INCHI=InChI=1S/C10H20N2O2/c1-3-10(14)12-8-6-4-5-7-11-9(2)13/h3-8H2,1-2H3,(H,11,13)(H,12,14) INCHIAUX=VPLZRTJTSUQRDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339103 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339103 SCANS=698 55.054848 4482.255371 56.0499 5234.144531 56.965279 15892.878906 57.03389 72908.679688 57.036709 2630.766113 57.07053 2711.587646 60.0448 36664.847656 60.056137 4821.817871 60.651642 2468.320557 62.735008 2315.006348 65.413361 2277.705322 67.054451 2984.75 69.070145 78639.484375 70.065475 50869.671875 71.049393 2769.647461 72.041061 2388.548584 72.044617 144031.0 72.081024 157646.421875 74.060249 27905.71875 78.155144 3708.406494 78.74025 2042.853394 81.069992 3207.059814 82.065163 2943.827148 84.044403 14738.259766 84.076111 4985.550781 84.080902 80667.140625 84.959702 14126.480469 85.084503 3064.172363 86.060127 115893.421875 86.096489 2051636.375 87.055016 2787.339111 87.09433 4132.248535 87.099686 48255.640625 88.039497 3041.145752 88.075661 5075.215332 93.069489 3063.564697 93.900017 2380.515381 95.049072 15364.802734 95.085434 2564.071533 95.316727 2952.874756 97.064651 3062.295166 98.060104 2902.348877 98.096657 4003.879883 98.974998 4814.277344 100.075584 5839.046387 101.05925 3441.911133 102.055199 5474.346191 103.123055 25483.28125 107.048859 2873.740479 110.071396 4561.269531 110.096191 5216.925781 111.043907 2870.925049 112.086716 5310.880371 113.107666 2774.852051 114.091431 35774.121094 115.979462 3866.190918 116.070602 15400.273438 116.985878 3891.520264 120.08062 11908.793945 124.076019 19823.699219 125.059975 5026.413086 125.070465 5747.550293 126.091248 12483.047852 127.122932 53333.128906 128.106949 2224735.25 129.102127 20201.855469 129.110382 66934.460938 130.086243 4857.359375 130.122513 46844.8125 131.117889 26643.876953 131.126144 3512.602295 131.974258 11851.227539 134.996155 3991.767822 138.049545 2668.549561 138.090881 18683.746094 140.592224 2899.549072 141.101776 2987.375977 142.122696 668046.125 143.126266 28106.546875 145.13353 2772927.75 146.137268 89028.671875 146.995789 4610.998535 147.055847 3995.89502 149.9841 3573.324463 154.122787 3790.571045 155.975189 5201.617676 156.077423 10206.30957 156.101898 10969.837891 156.138336 4070.360596 156.175308 3152.324463 158.091995 3263.175049 159.149216 701079.3125 160.076019 4024.59375 160.152985 28597.621094 164.563019 5001.009766 173.012711 4337.13623 173.568573 4304.23291 175.118896 24867.642578 176.98111 4625.59375 177.980682 5375.788574 178.97644 3514.480469 182.079788 2734.527344 182.11705 11195.90625 183.060242 3003.200195 183.149048 86004.640625 184.133316 66510.289062 184.150208 5131.046387 191.022491 3490.485596 200.091995 4372.943359 200.127853 49085.410156 200.145966 6170.984375 200.165024 3488.428223 201.072739 5231.234863 201.111084 36207.71875 201.159622 652335.9375 202.087143 9120.051758 202.108322 3812.17334 202.143234 11788.457031 202.162613 32659.015625 202.180298 5714.644531 211.108719 3334.912354 END IONS BEGIN IONS TITLE=CCMSLIB00016339104 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylputrescine-C4:0 (delta mass:70.0416) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCCNC(C)=O INCHI=InChI=1S/C10H20N2O2/c1-3-6-10(14)12-8-5-4-7-11-9(2)13/h3-8H2,1-2H3,(H,11,13)(H,12,14) INCHIAUX=PPBIJKCRQQGSRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339104 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339104 SCANS=699 51.522556 2571.903809 55.054787 16776.626953 56.96529 20539.050781 57.033909 4539.098633 57.567574 2919.468994 60.044807 86762.351562 60.081181 7438.139648 62.060501 4255.753418 69.070213 22599.367188 70.065414 332613.96875 71.049217 4061.864258 71.068703 7455.73584 72.044655 474186.09375 72.081055 957737.375 72.703705 3287.090332 73.048134 4035.926514 73.084251 12975.456055 73.383972 3324.788086 74.06028 20266.208984 83.049423 23863.195312 84.080971 55093.769531 84.959755 111452.226562 85.455856 3297.513916 86.060013 36031.40625 86.096512 278104.4375 86.992859 4048.952881 87.04409 4956.285645 87.099716 5159.066406 88.07579 106271.492188 88.990105 3579.700195 89.107185 4114.144043 95.001381 4168.035645 98.059944 13941.126953 98.096458 23351.453125 100.024323 4419.595215 100.075661 173187.453125 101.008072 4438.492188 102.091171 14333.990234 102.970322 14190.458008 105.003128 6502.817871 109.076408 3453.526367 112.075691 130286.148438 114.091377 4222575.5 115.087517 12435.87793 115.094688 124532.304688 116.069748 4211.59668 119.019058 30565.474609 124.07605 3404.952393 124.112099 93881.164062 126.09166 6299.040527 128.038544 3789.731689 128.106979 396809.625 129.087204 17735.044922 129.102173 56113.0625 129.110703 9687.424805 130.034988 3758.909424 130.10614 3940.596191 131.018967 43907.707031 131.117828 58704.347656 132.019791 35280.140625 133.016525 42616.652344 140.107269 5916.122559 141.138626 5056.613281 142.01738 4644.413574 142.086288 282300.1875 142.122681 683661.4375 143.031601 12303.586914 143.089783 6740.084961 143.117355 14277.100586 143.126999 23970.21875 144.050888 14828.058594 145.035339 4832.47168 147.09761 20739.105469 148.044922 4691.729004 149.029678 6626.632812 151.026947 15737.556641 155.037064 4075.325928 156.032806 16790.09375 156.050049 5038.348145 157.133667 7559.365723 158.029114 3955.701416 159.014023 7305.819336 159.051254 3582.775635 159.149139 29906.640625 160.015076 7789.602051 160.027527 22552.859375 160.050919 4549.021973 161.012207 28212.505859 162.061386 16011.664062 163.04454 3630.747803 168.10173 5445.490723 172.082062 6024.108398 173.029327 7766.800781 174.044052 17358.738281 174.061005 24300.017578 174.075806 5088.330566 175.026978 3896.489746 177.024521 18011.548828 178.025589 26214.181641 178.038666 12109.323242 178.983521 5025.307129 179.022293 36895.507812 182.118011 4952.992188 183.098099 8355.935547 183.113586 14180.000977 183.149216 313335.09375 184.045547 23053.908203 184.082016 6936.397949 184.09697 6692.803711 184.133301 22020.728516 184.152298 22097.673828 185.128586 58131.480469 185.164978 122297.046875 191.038284 3870.517578 191.106125 3341.768066 192.054276 33432.324219 192.070541 5703.555176 196.994537 3664.772705 200.040588 6098.853027 200.090317 5124.859375 200.127686 100397.78125 200.144745 6245.54248 200.175949 45317.617188 201.02417 21113.667969 201.041992 20580.21875 201.159744 3181943.75 201.932983 12993.599609 202.038513 14941.049805 202.055634 33062.679688 202.073242 6113.510254 202.092392 20182.650391 202.108536 5078.649414 202.16333 173664.6875 202.192673 95673.007812 210.065262 17862.0 218.084579 3867.445801 219.035324 17100.494141 220.049988 6506.132324 END IONS BEGIN IONS TITLE=CCMSLIB00016339105 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C6:0 (delta mass:98.0728) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NCCCCCN INCHI=InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) INCHIAUX=OCZALAOHUMOWIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339105 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339105 SCANS=700 55.018509 2295.425293 55.054806 2802.999268 56.049969 7792.709473 56.965397 5790.153809 57.034054 2315.075439 57.070324 5394.285156 58.06562 2825.188965 60.044846 5814.708008 60.056137 2414.449463 61.011127 1711.373535 62.060371 1826.910767 65.060806 6923.852539 66.681976 1189.010376 67.054642 2775.371338 67.459389 1041.68335 68.049889 1726.644409 69.033775 2361.543945 69.070198 40213.644531 70.02887 1494.617554 70.06543 82127.96875 71.04921 1518.568726 71.068886 5832.54541 71.0858 54948.066406 71.089676 2086.911133 72.044701 17238.521484 72.081032 37796.1875 73.028542 2527.507568 73.084526 1725.887939 74.060394 2380.462646 81.033798 1940.572144 81.069992 13735.911133 82.0653 2737.035645 83.049042 2457.969482 84.044479 5268.316895 84.080864 92137.570312 84.959816 20854.46875 85.06514 2970.711914 85.076622 1155.790405 85.084244 6597.507324 86.059982 2816.117676 86.096497 849762.875 87.055443 2275.496338 87.099686 32128.292969 88.039337 2489.360596 88.075607 1948.966187 90.054634 1378.292236 91.054321 8690.624023 92.563332 6843.046875 93.064873 1199.989258 93.070091 2464.897217 95.049095 2858.456055 95.085396 2398.999512 96.04438 8476.095703 96.080605 2007.350098 97.028297 2290.775391 97.064911 1935.872803 97.076035 5563.360352 98.06041 1729.653198 98.096451 5863.547363 98.575958 1401.900146 99.044243 2277.43042 99.080444 65729.335938 100.039383 2382.533203 100.075432 4599.786133 100.111969 1806.966797 101.1073 1158.475464 102.091316 4607.187012 102.97039 2552.422119 103.054245 6369.391113 103.122902 74355.882812 104.065598 57592.636719 104.126282 1825.627686 104.567284 7656.766113 107.049553 1615.997803 110.071121 10934.27832 110.096581 1198.114258 111.091675 1717.183228 112.038857 1695.047607 112.075798 1492.989624 112.086914 15680.083008 112.112083 4952.160156 113.090385 1359.259155 114.055115 1595.536255 114.091331 20119.876953 115.054001 2247.35376 116.070602 25670.0 116.106949 11827.948242 118.544044 5579.473633 119.085228 1510.646362 120.080841 26670.546875 120.607384 7009.335449 120.949982 1276.059814 120.981178 1464.170288 121.084366 2062.006836 123.044029 1357.079346 123.080009 4807.879395 124.08638 1698.117432 125.070961 23321.570312 126.091461 5793.200195 127.096489 1173.989868 127.549042 1332.075806 128.062088 19029.769531 128.070572 4317.546875 128.106964 71085.578125 129.069687 2438.032471 129.101898 20221.474609 129.109726 2114.476807 130.007965 1534.297241 130.06514 2502.59668 130.086716 12348.53125 130.095612 1793.968994 130.106033 1349.631226 130.12262 2814.579102 131.974197 2128.808105 137.095581 1704.271851 138.091263 5774.848145 139.086502 2329.21875 140.106445 1726.970093 141.10231 2208.418213 142.051819 1268.671143 142.086319 1452.090942 142.097046 1446.136353 142.122604 6718.977051 143.085617 37745.871094 144.088928 6742.925293 144.100998 2475.476562 145.133606 21283.457031 145.573105 7233.88916 146.117691 5449.340332 147.11348 7256.259766 148.075851 2451.33252 150.091843 1583.67749 153.069946 12294.144531 154.122864 1569.912598 155.118057 6454.025879 156.033707 2524.551758 156.077911 1573.535767 156.101944 2186.008301 156.175781 4630.921387 157.064789 2710.643555 159.149033 4553.433105 160.075928 4384.911621 161.001755 1563.872314 164.56279 1491.303589 167.092728 25325.494141 171.080322 19527.337891 171.113464 1551.561035 173.128265 14194.101562 174.04393 6267.008301 174.184921 1573.723267 175.086899 1391.716431 175.119888 9409.517578 176.980392 1350.477173 177.600586 9896.204102 177.642014 1590.962646 177.980087 5898.889648 178.065323 15467.771484 182.117401 1610.486084 184.028305 6116.277344 184.119141 44071.777344 184.133926 24931.558594 184.169571 283638.5 185.122009 2296.497803 185.172943 13915.798828 189.083328 1871.268066 192.054459 1663.244263 200.128372 8426.59082 200.20166 2266.243652 200.604156 1429.856201 201.102158 44312.453125 201.132919 5743.564941 201.159622 17863.332031 201.195999 409865.625 201.99321 1591.568848 202.03833 26477.498047 202.067947 1941.613647 202.086899 1811.058472 202.106659 7793.374023 202.144485 1888.111694 202.179657 8393.488281 202.199295 23300.621094 220.049362 4506.40332 END IONS BEGIN IONS TITLE=CCMSLIB00016339106 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C6:0 (delta mass:98.0731) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NCCCCCN INCHI=InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) INCHIAUX=OCZALAOHUMOWIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339106 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339106 SCANS=701 52.926052 88137.867188 69.070221 2828837.25 69.074142 103054.375 70.471687 98755.140625 71.085861 3279908.75 71.089584 168581.078125 72.080681 81149.96875 79.054344 425816.125 81.070084 25930298.0 81.175812 89085.242188 81.223587 123761.015625 82.073341 178151.1875 84.081009 118635.726562 86.096565 143614704.0 87.0998 1382468.375 97.064857 167992.75 99.080498 9386202.0 103.123016 17862914.0 104.126778 131964.453125 104.384483 88317.132812 116.107025 2145425.5 128.10701 8643221.0 146.117538 130025.164062 184.169708 62075732.0 185.173157 1624138.0 201.196182 113188960.0 201.909271 91492.5 202.199585 2683624.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339107 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C7:0 (delta mass:112.0889) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC(=O)NCCCCN INCHI=InChI=1S/C11H24N2O/c1-2-3-4-5-8-11(14)13-10-7-6-9-12/h2-10,12H2,1H3,(H,13,14) INCHIAUX=CTMCQRNJZZFIBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339107 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339107 SCANS=702 53.039238 2008.761353 55.018444 2514.592041 55.054562 31020.685547 56.05003 7685.294922 56.965275 3252.244873 57.034016 3257.124268 57.070305 34693.082031 60.044807 32829.929688 60.047581 1754.336914 67.054596 57792.757812 67.504944 1531.080811 69.034256 1661.214966 69.070076 42705.898438 69.073578 2322.881836 70.029427 1612.4552 70.065422 11370.041992 71.049568 10602.576172 71.085922 7257.0625 72.081055 3067779.75 73.065063 2130.204102 73.084312 33898.691406 73.087952 1558.756226 74.06028 1676.317993 74.096458 3372.082275 76.146675 1929.519165 79.05426 6426.72998 81.070076 42385.523438 83.049629 2688.889648 83.085602 2587.994141 84.044708 2885.908936 84.080872 55418.046875 85.028778 3494.075928 85.064911 23080.78125 85.083961 2035.692627 85.101173 31903.730469 86.096519 323924.71875 87.055275 23338.841797 87.099739 6306.539551 88.075844 11621.255859 89.107361 132677.53125 89.493675 1764.27002 91.054398 6905.834473 93.070045 17689.632812 95.085533 1810552.875 96.081398 2154.830078 96.088806 28754.353516 97.064796 20710.587891 97.100914 1938.63916 98.096481 6760.003906 99.044113 9791.825195 99.08049 27147.802734 100.075676 367658.34375 101.059669 17070.302734 103.122826 13284.474609 105.069427 3115.510254 107.049118 63812.957031 107.085548 9325.851562 108.052567 9110.375 109.065285 2353.078613 109.101242 6928.174805 111.080513 7294.783203 112.112152 20970.642578 113.096054 57529.410156 114.091141 6566.958984 118.065437 4272.266113 118.086014 32587.707031 119.08548 8120.827637 121.101952 3752.670898 123.080009 14487.722656 125.096352 9384.835938 126.091164 4077.75 128.107132 25345.115234 130.065491 18374.439453 130.122635 119652.21875 131.973831 3967.452637 137.095886 9698.270508 137.132034 3780.081055 139.596725 7188.401855 140.10759 2066.040771 141.09082 3999.233887 141.101883 3814.481934 142.122665 430233.03125 143.072723 3810.557861 143.126328 8328.245117 146.060593 2571.199463 147.080139 3432.669922 147.116318 6492.570801 149.096207 7425.369629 155.106735 3765.934326 155.117828 3199.681152 155.9758 2456.522705 156.081009 43474.046875 156.101761 5871.911133 157.085159 2316.103516 160.133255 10832.512695 165.090942 11173.456055 165.128311 2610.179443 167.106628 7894.458496 173.114273 2201.211914 173.128647 62819.984375 174.054367 2064.224365 174.130737 2833.823486 183.1017 8732.391602 183.138382 7530.705566 184.113235 250153.421875 184.169601 6737988.5 185.115768 20325.289062 185.173004 222044.078125 198.127213 2014.136963 201.196045 2511724.25 202.086273 7311.958496 202.123642 3154.548828 202.143173 3618.287354 202.199402 85983.148438 218.15358 4275.261719 END IONS BEGIN IONS TITLE=CCMSLIB00016339108 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C4:0 (delta mass:70.0411) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C10H19NO3/c1-4-5-9(12)11-8(10(13)14)6-7(2)3/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14) INCHIAUX=QRHYCLBYHIKSTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339108 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339108 SCANS=703 51.9104 25775.0625 52.080696 24716.257812 52.100815 26070.371094 59.216988 26559.392578 59.980183 30744.558594 71.045197 48926.394531 71.049171 1481389.375 72.04953 28236.509766 72.080551 44408.742188 86.096375 10410643.0 100.459167 27869.451172 118.086288 48920.117188 131.161575 34291.464844 132.101852 7082354.5 156.13826 715917.0625 161.029617 252107.6875 184.13353 46927.667969 200.373688 34747.617188 202.179352 62359.640625 220.563126 37364.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016339114 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C5:0 (delta mass:84.0574) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C10H19NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14) INCHIAUX=KYADTFSCDZLZBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339114 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339114 SCANS=709 79.054497 14042.208984 80.057823 1892.18396 81.070007 13758.081055 82.073265 7191.209473 83.049057 4007.910889 83.085663 3752.102783 84.044693 3078.229492 85.064888 314846.25 86.060081 4653885.0 87.080696 4638.026855 92.05735 2891.324219 93.069931 9329.469727 94.07338 3057.589111 95.048882 3274.641113 95.085564 11645.112305 96.080559 8204.463867 96.089081 15009.507812 97.064919 13390.15918 97.101379 4505.315918 98.067879 3867.358154 99.08062 3788.911377 100.075653 384323.84375 101.059677 1808344.0 102.062752 3803.358643 105.069603 6954.043945 106.073105 6669.519531 107.08535 27266.794922 108.088959 4083.461426 109.064941 14158.927734 109.100838 5191.487793 110.067635 13096.470703 110.104767 9666.975586 111.044037 7429.908691 111.080406 5831.600098 111.116875 3194.775879 112.08326 2460.711426 113.059807 4513.458496 113.095009 2639.699219 114.091316 1155446.25 115.075348 4740.996582 116.078484 2950.655273 118.086166 1070307.75 120.088776 7780.612305 121.101242 31484.796875 122.104675 4195.604492 123.079948 13435.956055 123.116547 3472.09668 124.083839 34271.695312 124.120667 4599.020508 125.059799 7598.838867 125.096268 13583.253906 126.098526 2322.496826 127.075264 7908.831543 128.078583 19070.701172 128.107117 4631.42627 128.141968 2509.663818 129.054932 2581.5625 129.090927 38173.414062 130.057755 3728.87915 134.06839 3646.166992 138.06282 6768.824219 138.099228 16855.101562 139.075729 3262.988281 139.111725 14993.578125 141.05191 2572.311768 141.090363 4826.589844 142.094284 14388.032227 142.122543 50124.617188 143.070221 3614.325439 146.117432 70392.921875 148.084091 3544.133789 149.096008 40772.5625 151.076569 2787.060303 152.078659 18713.128906 153.055023 2472.331055 156.110245 6876.44873 156.13826 17640.171875 159.048386 3844.539062 161.035828 3013.448242 161.098083 4723.541504 165.828171 2204.843262 166.094177 6251.980957 167.070282 2190.265625 167.106628 78209.578125 170.117447 119359.585938 174.090988 2693.679443 174.137711 2246.809082 179.562637 2102.907959 184.075562 3384.779785 184.104645 6161.103027 184.132202 10121.675781 185.081055 3707.425293 185.116959 18502.162109 202.086807 7932.256836 202.122879 13134.364258 202.143616 96605.609375 202.159546 14187.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016339117 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C4:0 (delta mass:70.0419) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C10H19NO3/c1-4-5-9(12)11-8(10(13)14)6-7(2)3/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14) INCHIAUX=QRHYCLBYHIKSTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339117 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339117 SCANS=712 53.830772 887.416321 55.018379 7470.576172 55.054821 5117.547852 56.965393 6710.543457 57.070396 2309.820068 61.752701 885.398926 67.054604 13259.40918 69.03392 1111.702881 69.070221 8716.256836 70.656433 891.885803 71.049469 62356.699219 72.052872 1727.382935 72.081108 9507.128906 79.050102 977.690002 79.054474 4853.899902 81.070007 10841.0 83.085815 4848.245117 84.95977 1284.962769 85.028503 1603.789062 85.06498 4535.48291 86.096558 437670.03125 87.099846 24707.394531 91.054222 21298.363281 92.05761 1394.09021 93.069931 20864.671875 94.073586 1675.241211 95.085564 37710.867188 96.089111 1707.287354 97.064857 1398.678589 99.080643 1435.81311 101.023338 15743.148438 105.069817 9376.782227 107.08551 8355.560547 108.080872 7967.778809 109.064636 1628.690918 109.10128 23454.107422 110.104553 1984.169434 117.06987 1888.695923 118.086304 6745.152344 119.085579 122734.570312 120.033272 1215.4823 120.088936 15750.711914 121.093803 1094.985474 121.10096 7155.647949 123.056488 1140.764893 123.080276 15441.760742 123.116776 7120.824707 124.083748 1294.146362 125.096016 1749.490601 127.075409 2124.777832 128.950684 1993.828857 129.038651 7083.999023 129.070007 4978.035645 129.138687 1074.517822 129.536606 1069.56958 132.101959 259942.890625 133.064972 1144.642456 133.105743 18228.757812 137.09613 117363.703125 138.043839 8884.601562 138.09938 14273.080078 140.546295 2183.413574 142.047592 1135.536621 143.085144 2353.345703 145.064285 1083.86853 145.100937 2223.701416 146.961807 1025.54895 147.080658 16750.878906 147.116882 15859.800781 148.018707 1009.636841 148.120239 2105.130859 149.551926 8168.966797 150.053635 1415.620605 151.075577 9694.959961 155.106827 6096.653809 155.974579 2180.421875 156.138504 31048.929688 157.06514 2005.376953 157.1017 1823.845947 157.14151 1790.395752 158.557114 2203.77124 159.080429 1031.750488 159.116623 6829.233887 161.095978 2157.137451 161.520035 1075.093628 162.091278 10922.90918 165.091019 13976.866211 165.127563 9567.275391 165.151276 2349.22583 168.102203 4712.808105 169.075592 4912.942383 171.208817 928.453979 173.133575 1439.737061 180.102005 1247.092041 181.075867 9436.052734 181.577438 2282.506836 182.049393 1744.677856 183.086563 1427.021484 183.1017 6940.287598 183.117218 4939.90918 183.137741 1625.642578 184.133194 1687.128296 185.047134 1794.280884 185.133682 1893.412476 190.080597 17232.150391 190.582672 1502.481812 191.059372 1402.093018 200.059937 6651.322754 201.112015 50210.039062 201.128159 16061.188477 202.116043 7008.214844 202.131744 3990.749756 203.107162 4459.603516 203.14299 12604.523438 203.179916 1968.614136 212.05954 2076.88916 END IONS BEGIN IONS TITLE=CCMSLIB00016339121 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C4:0 (delta mass:70.042) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C10H19NO3/c1-4-5-9(12)11-8(10(13)14)6-7(2)3/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14) INCHIAUX=QRHYCLBYHIKSTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339121 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339121 SCANS=716 81.070839 11258.137695 85.065376 14295.286133 86.096886 36900156.0 87.094101 165506.875 87.10009 2523095.25 88.103714 21953.755859 95.086304 12299.114258 105.069908 14476.805664 118.086479 67007.070312 129.861023 11811.323242 132.101852 22302256.0 133.105286 1747365.75 133.115997 21924.816406 134.106461 90261.796875 156.138123 2364681.75 157.141632 338794.21875 160.057693 13049.75293 184.133194 287379.3125 185.136032 51813.695312 201.240173 55284.292969 202.143463 280944.6875 203.118546 123230.5 204.101074 11870.678711 204.17363 14418.230469 206.068207 12410.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016339123 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C8:0 (delta mass:126.1047) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NCC(=O)O INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14) INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339123 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339123 SCANS=718 76.033913 8947.399414 76.03582 11053.84375 76.039925 285758.96875 76.076286 35046.636719 77.043236 8844.480469 78.044868 991.885742 79.054855 7513.458008 81.070404 15325.717773 82.074348 1394.958374 83.050415 5718.483887 83.086922 5410.106934 85.06601 1641.542725 91.054596 7079.163574 92.992569 1763.009644 93.070427 12744.080078 95.050346 5497.118164 95.085808 12291.981445 97.029419 888.266724 97.06588 1894.4021 97.102135 945.357422 99.045006 1332.196533 99.082245 872.232483 101.061218 1320.493286 105.018616 10080.600586 105.07019 16513.240234 107.049713 1154.237671 107.08593 9967.994141 108.089851 1142.092529 109.065132 17523.564453 109.094528 2699.593994 109.101418 43824.761719 110.105362 3453.883789 111.008781 1469.489624 111.045044 1334.887451 111.081223 1137.892822 115.040497 1631.48877 115.055199 1362.23645 117.071198 6079.660645 119.085602 15623.682617 120.089485 1316.33313 121.065681 1775.365601 121.102272 4181.244141 123.081886 5268.166504 125.097351 1749.753174 127.098595 4054.283936 127.103218 5525.787109 127.111816 117954.257812 128.062317 953.982239 128.115265 12644.959961 129.018356 9269.138672 129.056198 1056.58667 129.071289 5558.404785 131.085403 7778.286621 131.343155 926.61145 133.0495 22911.466797 133.065964 1464.195312 133.101242 10693.410156 135.081741 1247.827271 139.983292 1938.727783 142.0784 3616.421387 143.05545 948.096863 143.085571 18480.267578 145.066055 2085.625488 145.101227 17775.771484 147.082321 4629.368164 147.11673 10023.385742 157.020996 830.183838 157.049622 27805.859375 157.100998 14965.292969 158.107101 933.134766 159.081848 1724.796265 159.116913 14994.983398 160.087387 1063.534058 160.122253 1396.327148 161.095856 9564.930664 161.134369 5638.649902 165.092285 1223.797974 170.109329 1744.092529 173.13327 1261.774414 175.077682 6059.766113 175.112228 10171.705078 175.150253 5785.529297 183.070999 925.898987 183.087585 1841.396973 184.169327 10178.960938 185.096497 7078.330078 185.132462 20109.640625 185.156799 1841.76416 185.175186 1105.871582 192.07605 1266.75708 192.092682 1984.81604 201.13031 4103.496582 201.164276 1969.103027 202.130219 1902.860229 202.147293 2091.773193 202.166809 1019.911438 202.183151 5112.07373 203.069702 15094.274414 203.10672 18306.605469 203.126038 2290.249756 203.142914 32307.355469 203.183182 5699.524902 204.074402 2150.561279 204.110977 2197.103516 204.14299 4469.442383 221.053055 1085.797119 END IONS BEGIN IONS TITLE=CCMSLIB00016339124 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C8:0 (delta mass:126.1047) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NCC(=O)O INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14) INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339124 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339124 SCANS=719 76.039902 3224977.75 77.036812 13369.360352 77.043205 89965.257812 78.044159 9038.109375 81.070389 17608.361328 83.049522 1644.376709 83.086121 25990.332031 85.065346 11729.204102 93.070053 3462.252441 95.0858 3331.642334 99.080513 2056.152832 105.070412 3115.361328 107.049286 1324.421387 107.086014 2811.70874 109.101448 421907.25 110.104691 44543.9375 111.080414 1880.919556 117.069519 1763.933472 119.085487 2956.164551 125.095596 1614.359497 126.476151 1457.290405 127.111824 1279886.375 128.115128 144073.390625 129.117722 2932.408447 131.085098 2326.569336 133.101242 6141.800293 137.095337 1700.981201 139.981583 1562.338623 142.046387 2891.739014 143.0858 2303.758789 145.101288 7889.221191 147.079956 2153.455566 147.11702 1895.744873 147.564804 2769.761475 150.007324 5734.615723 156.138046 17628.568359 157.100815 2915.81665 159.117035 3471.103027 161.095749 2609.219971 161.132385 2162.0625 172.050888 1880.264893 173.023239 2405.956055 174.14856 2718.077881 175.07518 8110.078125 175.111374 2905.282471 183.084732 2872.67749 184.133118 15218.34082 185.13298 6361.022461 192.071838 1789.102661 192.090714 1723.427368 201.164291 2063.557617 202.143631 43163.832031 203.069809 20101.222656 203.10643 6252.720703 203.143936 16287.745117 203.178589 2651.015625 209.570724 1364.80542 END IONS BEGIN IONS TITLE=CCMSLIB00016339127 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C8:0 (delta mass:126.1049) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NCC(=O)O INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14) INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339127 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339127 SCANS=722 76.034027 13236.140625 76.035904 22027.203125 76.040009 441631.21875 76.07637 25483.099609 77.043236 10750.118164 77.080162 1042.160278 78.66256 949.249268 79.055405 1570.577148 81.070511 8815.484375 83.08696 6227.529297 85.065971 1781.261963 86.09774 1275.496216 90.056404 7440.598145 91.055374 1948.567017 93.070984 2985.886719 95.086899 5827.853516 97.029633 1010.511169 97.065887 1361.420166 97.102745 1105.019775 99.081429 1195.468506 101.060913 1499.501343 105.019272 1268.144409 105.07061 6964.913086 107.086678 1883.636597 109.06646 5163.226074 109.094742 2934.380615 109.101585 55440.34375 110.104805 7613.390137 111.045708 3663.971924 119.08606 7897.323242 121.102119 1934.250366 125.097092 1142.247681 127.111954 166903.484375 128.115234 19588.232422 129.056122 1441.998535 129.071335 1719.088013 133.050766 3581.743408 133.102798 3876.83374 135.082153 1171.829712 139.077026 1245.319336 139.113342 3802.599365 139.983444 3716.982178 143.08725 4570.642578 145.092392 1555.187622 145.103165 7350.338379 146.106339 1199.832886 147.081375 3129.623535 147.117935 2042.764771 151.052917 1054.045044 156.140091 1536.845215 157.050064 6991.305176 157.103745 8112.858398 158.118866 1033.269775 159.119308 5505.34375 161.097504 2183.164795 161.134064 1818.291138 172.053726 1575.374023 175.075974 6436.368652 175.112427 1783.410034 175.14978 1321.309814 177.086349 1181.621338 183.086777 1224.935913 184.136551 2262.706543 184.172424 6460.983398 184.742249 1016.438049 185.099289 1373.682983 185.134964 6081.242676 186.159821 944.901001 188.049637 1115.829224 201.165924 1662.169189 202.126801 3243.971191 202.146774 4284.209961 202.166229 1452.293701 202.183411 5608.268066 203.07077 12374.40332 203.108398 8839.774414 203.127869 2136.557129 203.14389 12501.28418 203.183868 2059.904297 204.138748 6965.979004 204.177841 1290.726929 205.537857 1007.145996 220.775925 914.350159 END IONS BEGIN IONS TITLE=CCMSLIB00016339128 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C8:0 (delta mass:126.1049) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NCC(=O)O INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14) INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339128 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339128 SCANS=723 76.039902 177898.3125 76.076279 22564.705078 77.043831 3951.022949 79.055183 2153.429199 81.070465 11658.866211 83.050056 1960.260742 83.086769 3880.301758 83.500031 825.280212 85.065697 1848.429688 88.040649 762.360474 90.32769 806.375366 91.055397 4254.915039 93.071175 4160.642578 95.050468 1488.271118 95.086853 5361.516602 97.065804 1228.822388 97.10257 1325.998779 99.081642 980.705139 101.060928 3580.487061 102.092415 927.290466 105.070099 8515.720703 107.087036 4598.048828 109.065086 10610.96582 109.094582 1586.137329 109.101418 28585.341797 110.105743 1878.430298 111.04554 3506.924316 111.081505 1186.576294 117.071266 3639.104004 119.08567 10693.356445 120.056335 1423.370117 121.065079 1633.346558 121.102715 4159.08252 122.073318 898.223145 125.097458 2073.924805 127.103333 3664.09082 127.111832 73709.679688 128.063156 1216.766968 128.115463 8925.479492 129.055847 1959.020386 129.070892 1820.127441 131.086945 5842.638184 133.066116 1589.470337 133.094315 890.154846 133.102936 4876.00293 139.113251 4306.682129 139.983032 1277.981445 142.078415 1401.462891 142.692581 935.303589 143.085815 8961.957031 145.101013 9799.830078 147.082153 4622.29248 147.118607 4703.881348 157.101135 10607.537109 159.08139 1650.039185 159.118423 5651.614746 161.083847 12281.902344 161.097931 6459.90918 161.134155 1920.976074 175.077164 1182.070801 175.11377 3944.514404 175.150101 3745.184082 179.094208 3824.66748 184.135788 1064.218506 184.172379 5773.812988 185.097504 3382.581543 185.132401 9500.010742 185.157028 1234.510864 201.165451 1065.785645 201.207565 1004.684143 202.111099 1395.401611 202.129959 1247.89502 202.182861 4044.044678 203.071777 7576.839844 203.090424 1774.556519 203.106445 11817.47168 203.142944 21039.580078 203.180664 1429.476929 204.14151 4644.151855 END IONS BEGIN IONS TITLE=CCMSLIB00016339129 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NC(CCC)C(=O)O INCHI=InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) INCHIAUX=UUTQLJOIVFISOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339129 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339129 SCANS=724 51.218948 1505.040405 53.039471 2418.591064 55.018528 2002.908081 55.054943 31591.095703 56.050255 1719.465088 56.965576 7932.192383 57.034145 3137.214844 57.070576 787092.25 58.065876 2178.873779 58.073906 34874.929688 60.045067 157036.34375 61.02932 2196.621094 63.481628 1639.394409 67.05497 12445.259766 68.049988 2669.064941 69.034172 2092.015381 69.070503 7762.919434 70.029686 1842.747192 70.065727 11200.137695 71.049774 3399.678223 71.086121 2724.442627 71.846992 2082.023193 71.851425 1958.345215 72.081314 1045561.25 72.937477 2552.123779 73.028969 2411.556641 73.078369 2928.365723 73.084618 45300.871094 73.088326 2430.296143 74.060577 3522.507568 77.006035 1575.758057 79.054504 11928.973633 81.033966 14068.664062 81.070343 13835.091797 82.065475 3841.9729 83.049644 11997.089844 83.086052 8118.383789 84.044922 20766.585938 84.081261 7570.623047 84.960411 2200.229736 85.028938 13142.005859 85.065208 47724.375 85.101845 2390.583984 86.060341 10725.679688 86.096786 16151.124023 88.021996 1686.789185 88.040001 1718.013916 91.054596 10347.982422 93.070282 7309.056641 95.016441 3064.041016 95.049446 10731.329102 95.085793 11412.427734 96.04483 7124.04248 97.028755 3255.620361 97.101776 2709.706787 98.060204 6806.319824 99.04422 7297.159668 100.039803 2215.603516 100.075768 2967.183105 101.060081 2561.649658 102.055244 2568.218506 102.948776 1648.415283 103.054993 1974.628662 105.069977 10063.092773 107.085556 3798.703857 108.044731 3145.040771 109.065178 2667.402588 109.101509 8355.722656 111.044434 3371.075439 112.075966 2762.850586 112.111984 3765.678711 113.059898 1670.859131 114.055199 10268.273438 114.091049 3388.567627 116.070679 3903.307373 116.974579 3480.76416 117.054649 2121.921875 117.069786 3052.861328 118.086342 690602.3125 119.09034 37548.84375 124.039093 1795.288086 124.076073 2049.674561 125.096169 2319.306152 126.05484 22757.517578 127.038933 10693.072266 128.070862 1671.88501 128.950653 2801.307373 129.054901 2797.595947 129.069275 2966.389893 130.049637 1559.373657 130.066345 1612.231445 131.085648 2107.56543 132.969467 13110.844727 133.101196 6784.868652 137.059158 2782.420654 137.095978 6217.273438 138.05513 13263.236328 138.090561 2223.892578 139.981949 2050.050537 140.070465 1857.440918 141.054184 2061.583984 142.050079 2171.785889 142.086395 6295.543945 144.065399 7277.385742 145.049515 4026.180908 145.10144 2787.755859 146.059372 1979.223511 150.979507 2195.509521 154.086456 2426.888428 154.158737 2313.030518 155.915604 1819.35498 155.975113 1999.32666 156.011078 3312.120117 156.065277 8639.46875 156.101685 18226.914062 156.138107 32492.166016 157.14119 2580.282227 158.11763 1896.639893 160.075409 8734.201172 160.086945 3225.643066 160.964401 6806.109375 165.054153 2100.480957 165.091431 2393.963135 166.085495 1995.592651 174.076324 3959.72168 177.955353 1867.26416 178.97374 2334.403564 182.117218 2421.45874 183.120285 2735.522949 184.042358 2022.149902 184.07637 1967.588257 184.096298 7199.046875 184.13298 26744.582031 185.097534 2134.464111 185.13324 1903.204834 185.974625 1935.488403 186.049576 1813.421631 186.076187 5607.907715 189.002838 8006.783691 200.128204 9049.988281 200.165146 2897.180664 200.200623 2339.309814 200.23703 20203.068359 201.074081 2342.365723 201.091202 2513.463379 201.128647 8904.556641 201.164566 2695.075928 201.240524 2882.205566 202.050873 1942.912476 202.085739 8599.93457 202.108627 19754.699219 202.143372 40740.953125 202.159943 3931.792969 202.179047 3075.101074 203.051544 2302.505371 203.082291 3510.115723 203.104523 3183.002686 203.120407 2825.436768 203.145477 7492.339355 203.180267 7036.376953 203.984604 4041.51416 204.067444 3232.494141 204.08606 20004.458984 204.10231 6275.265625 204.13858 7871.223633 204.1754 3145.875732 217.29538 1682.301514 END IONS BEGIN IONS TITLE=CCMSLIB00016339130 PEPMASS=202.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C4:0 (delta mass:70.0426) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C10H19NO3/c1-4-5-9(12)11-8(10(13)14)6-7(2)3/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14) INCHIAUX=QRHYCLBYHIKSTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339130 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339130 SCANS=725 53.002735 688.356384 55.054779 4280.307617 55.53548 559.064636 56.049942 973.608215 56.965282 679.002441 57.034016 1263.173462 57.048542 648.073303 57.070385 2751.851562 60.044907 11162.992188 60.524216 701.828857 61.02895 919.622131 61.125011 625.164917 66.200668 582.442139 67.054657 2647.637939 68.049911 1285.132812 69.033913 941.9646 69.070282 5810.065918 70.065475 6942.40332 71.049507 62375.855469 72.044838 945.577271 72.052849 3843.031982 72.081131 14642.398438 73.084465 1133.597778 79.054489 1233.687988 81.033737 834.424683 81.070145 3964.879883 82.065346 924.313538 83.049339 7576.939453 83.085785 735.849854 84.04464 18164.369141 84.080994 10788.219727 85.02861 16361.474609 85.06501 3660.422119 86.060211 797.973389 86.096634 523756.09375 86.118851 808.703674 87.093674 1270.027588 87.099968 24041.136719 88.039642 991.076111 90.055008 1684.831055 91.05442 2880.428711 93.070038 4047.081787 95.060547 1342.389648 95.085747 1477.145874 96.044533 4531.180176 97.02861 3099.73877 97.064911 947.840149 97.101486 951.232117 98.060188 3401.634766 99.044106 952.133484 100.039299 904.198914 100.075844 3586.391357 102.055344 1098.003174 105.070282 2489.541504 107.085907 4090.948242 109.101395 1546.173462 111.044403 3509.975342 111.080894 1486.421265 111.844231 712.992004 112.03968 1179.753174 114.055466 735.341125 114.066536 4343.996582 114.091911 881.592346 115.054497 1241.509521 115.087143 787.993225 116.048851 683.58313 116.071014 5074.340332 117.070396 3086.195801 118.08651 1494.013306 119.085892 4390.185547 120.081177 981.340942 121.065155 899.025818 121.10157 2964.216797 124.039787 2937.109375 125.023666 816.138611 125.06028 790.575134 125.96476 1353.231323 126.055435 27631.328125 127.039391 1078.088135 128.071152 1562.116089 129.055069 2888.887695 129.070374 10944.165039 129.102722 4078.05835 130.086853 4963.050293 131.085892 3473.067627 131.974701 1011.95697 132.102448 266013.53125 133.065353 911.756042 133.101471 1741.884277 133.105835 15215.393555 134.475967 860.642639 138.055557 20486.564453 138.947342 662.126953 139.11235 841.568481 139.317688 693.985657 139.982803 9296.214844 140.071121 1278.411255 140.107941 1167.5448 141.070557 1319.853516 142.050507 1287.668823 142.086655 2695.948975 143.086166 4832.904297 143.11821 1093.772339 144.044632 919.188171 144.065903 9451.3125 145.101761 1157.2771 146.118103 830.622375 147.11763 1409.046997 149.09639 1202.115845 151.051315 792.499634 156.065887 3553.576172 156.101822 2533.709961 156.13858 27693.634766 157.065018 13333.681641 157.101486 2962.685547 157.13385 6728.452148 157.14209 1638.042725 158.060257 1016.442993 158.068558 918.578613 158.081467 2909.95874 158.117661 1555.003662 159.091232 735.320862 159.11731 2710.966064 160.060364 1190.150146 160.07608 1339.008179 160.141129 2905.90332 161.060165 3100.017578 161.096603 1021.342957 162.055298 11292.926758 162.076263 3092.775879 167.071136 1013.75415 167.107239 1314.309448 168.065933 2828.250732 170.118256 975.084595 171.065186 1502.250854 174.091751 2914.034424 174.522446 678.492249 175.075882 952.3573 175.086975 2950.682861 175.119415 1042.498047 175.148529 939.201904 176.10762 879.279053 184.076401 928.150391 184.097214 867.080383 184.133804 4109.504883 185.060608 8204.151367 186.063828 1137.151245 186.076767 4605.211426 186.113052 1235.007812 187.562897 720.631531 202.072098 6004.847168 202.088379 864.772339 202.099075 1605.764282 202.10817 4747.635254 202.123825 8787.750977 202.133804 3620.06543 202.144348 4547.26416 202.159592 3170.657471 203.046371 697.968506 203.072418 1992.115967 203.082352 7296.364258 203.091217 1248.005981 203.107315 3076.51001 203.128632 1264.713867 203.143417 6448.946777 203.153824 1142.389893 203.179993 3370.96582 204.066284 1560.83313 204.078049 1327.403076 204.087311 4196.645996 204.102768 3288.526611 204.113647 1441.056519 204.123947 2508.699219 204.138626 3285.703857 204.175232 8758.27832 224.403259 678.94043 END IONS BEGIN IONS TITLE=CCMSLIB00016339131 PEPMASS=202.191 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C3:0 (delta mass:56.0263) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCCNCCCCN INCHI=InChI=1S/C10H23N3O/c1-2-10(14)13-9-5-8-12-7-4-3-6-11/h12H,2-9,11H2,1H3,(H,13,14) INCHIAUX=QGIYRDOKMPMJAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339131 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339131 SCANS=726 55.018314 1419.500977 56.965309 14894.625977 57.034023 4936.699707 58.065632 17832.294922 60.044857 7764.732422 60.056152 4816.477539 60.081253 2880.119141 68.982628 7461.305664 70.014191 2086.029053 70.061707 1461.57019 70.065529 38475.925781 71.060913 2057.485352 71.9524 1835.207397 72.044815 6287.853027 72.081139 388851.5625 72.960327 1828.932983 73.028801 1267.19751 73.084518 7091.674805 74.060341 2560.152588 74.071671 1219.713257 74.97551 1079.345459 77.008781 1343.343994 83.049408 8855.37207 84.029648 5331.095215 84.044594 6650.865723 84.080986 64077.578125 84.95491 2644.135498 84.959915 65405.851562 85.028702 1882.630371 85.065094 2126.92749 85.084312 2226.070801 85.963341 2461.891357 86.060318 18377.292969 86.096458 7251.174805 86.992867 8541.024414 88.024422 2570.647949 88.087158 12502.47168 88.952721 17536.892578 95.060501 41911.539062 96.081017 1318.660034 97.991737 1361.147095 98.008904 2481.368408 98.060013 5096.502441 98.096573 1685.959595 98.97538 7664.324707 100.024055 1378.067383 100.075798 91048.515625 101.008492 1388.506714 101.059799 1362.815308 101.072762 1078.818726 101.079262 5022.053711 102.040184 14273.712891 102.05497 2211.18042 102.091438 21055.076172 102.97049 11427.245117 103.023819 1905.037476 103.040565 1410.684082 105.00338 14052.394531 106.963188 3021.354248 109.076385 4489.066895 112.024483 19401.578125 112.075836 2170.830566 112.087105 2278.568848 112.112183 23111.263672 113.008682 1349.94812 113.025322 1970.521973 113.107475 6309.908203 114.066414 34482.246094 114.091484 406774.21875 115.086823 5751.535645 115.094887 13398.820312 115.122879 2524.741943 116.018822 1986.240112 116.063087 2067.647461 116.070686 35524.433594 116.078323 2329.478271 116.985779 1766.43457 117.989426 1578.914673 119.018944 4951.562988 120.050842 2272.667969 120.981003 1753.697754 123.014305 1685.677856 124.075455 1235.980713 125.1073 1820.368652 126.091377 8752.34375 128.070938 4499.575684 128.081299 1436.303467 128.10704 45805.300781 128.985855 1921.232788 129.102325 18192.962891 129.138611 11188.248047 130.035049 91485.085938 130.086472 22718.380859 131.000992 1612.802979 131.019119 30396.847656 131.035751 11228.436523 131.117996 53419.425781 131.127945 1747.145996 133.0168 1510.31604 133.03479 10034.919922 133.096985 1336.148804 134.998138 2557.582275 135.999802 20762.798828 136.074905 1328.509277 136.996429 14236.933594 138.056305 1504.279541 140.019989 2093.860107 140.107544 11617.352539 141.999115 10139.613281 142.017532 11225.797852 142.035049 1953.435181 142.086472 86653.0 142.123245 5624.647461 143.000748 1390.500366 143.019119 2557.12915 143.081635 6631.265625 143.091339 14606.109375 143.117783 10158.84375 144.06575 7020.279297 144.102234 11628.916016 145.983994 1850.546631 146.980759 2438.551514 146.996277 1495.545044 147.01413 1483.412842 147.113113 4997.987793 148.045563 16978.962891 149.030045 4114.053711 151.045273 1559.119995 153.051208 1677.296509 154.01001 7647.795898 155.00708 4771.08252 156.01442 60915.34375 156.101974 6868.309082 157.017075 8674.075195 157.034882 5348.977051 157.064682 2880.930664 157.134399 1519.661377 158.029449 2821.861328 158.092987 4634.641602 158.12912 8727.998047 158.995697 2148.291992 159.01416 2610.9104 160.008453 10019.459961 160.02774 9493.132812 160.107956 6066.891602 160.961456 1661.283691 161.011444 2529.225586 161.02948 21339.599609 162.030838 1788.206299 162.99379 1775.376465 163.994949 20688.263672 164.991333 19210.011719 167.117905 2190.073486 169.098511 2004.660522 170.48938 1466.709351 172.04509 1415.49646 172.109283 2050.430176 173.979233 12183.972656 174.009811 2375.900146 174.025009 64611.253906 174.043289 4887.859375 174.059753 1835.674316 174.974564 9106.230469 175.026978 11034.90918 175.04393 3947.078369 175.118774 2647.578369 177.023544 2299.802246 178.9711 1770.963989 179.990799 6292.671875 181.99292 1682.90332 184.010605 1853.943115 184.028275 7990.192383 184.045212 7420.615723 184.095901 2202.72876 184.133194 2308.685547 184.181183 4784.754395 184.993668 7720.091797 185.012146 1466.575317 185.028336 1774.527588 185.042984 1876.868408 185.129333 10183.244141 185.165024 143834.0 186.112549 4768.523438 186.167953 7745.880859 188.006653 1554.920166 188.022537 1943.85791 188.956146 1469.685913 189.034683 1849.578247 190.496048 2769.420654 190.514343 2123.70166 190.988876 2390.425293 191.989685 87752.09375 192.035385 20103.222656 192.054474 13080.859375 192.98642 78135.6875 193.037109 6045.557129 197.504089 2611.276123 199.006042 1486.584961 201.159424 19661.214844 201.973816 21456.976562 201.990021 1286.815063 202.01976 46904.625 202.038559 9362.866211 202.05542 4625.932129 202.09053 2367.642822 202.104599 9685.814453 202.128845 5824.99707 202.14389 10230.74707 202.162003 6831.608887 202.191605 117233.945312 202.970428 21479.222656 203.002548 8402.420898 203.02063 4421.337402 203.036133 5714.890137 203.052856 24100.503906 203.070526 5451.195801 203.087006 2461.925781 203.101669 3659.223145 203.129486 12627.707031 203.150558 16600.917969 203.175858 5605.702148 203.194 6085.908203 210.046509 2060.679688 210.064987 4394.258789 219.985107 139689.1875 220.030045 5186.77002 220.049454 4042.220215 220.981644 121357.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016339132 PEPMASS=203.103 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C3:0 (delta mass:56.0264) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C8H14N2O4/c1-2-7(12)10-5(8(13)14)3-4-6(9)11/h5H,2-4H2,1H3,(H2,9,11)(H,10,12)(H,13,14) INCHIAUX=DLZVKKBSFAECMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339132 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339132 SCANS=727 55.018223 5976.952637 55.054596 10128.186523 55.934826 1902.550659 56.049892 6352.641602 56.965157 7021.123535 57.033878 27056.384766 58.065521 5065.280762 59.0495 6929.202637 60.044758 24586.865234 60.081131 12025.226562 61.028679 5382.065918 62.060368 7087.810547 64.762863 940.065369 67.05452 4625.508789 67.56517 959.852417 68.049637 2792.90918 69.033806 14220.838867 69.070091 12693.416992 70.029076 1159.713745 70.065353 27981.181641 70.958176 959.213623 71.012718 1193.905396 71.049271 11054.425781 71.060219 988.292053 72.044624 5195.601074 72.081024 10818.180664 72.246437 939.259155 73.028519 11471.863281 74.060234 50089.714844 74.096573 1687.135742 74.479599 913.700134 75.06366 1758.669556 76.039368 2651.9104 78.782646 969.876709 79.054276 1307.482422 81.033485 11722.889648 81.069923 2755.540527 81.338905 1303.38501 82.065071 4931.106934 83.013 4102.253418 83.049286 9826.337891 83.060455 27727.929688 84.044403 185509.0625 84.080765 57017.445312 84.084862 1141.370605 84.959511 4506.77832 85.028397 90534.71875 85.047791 11933.483398 85.06469 6382.009277 85.083794 1622.492065 86.031883 1446.904785 86.060013 14359.334961 86.096382 100448.015625 87.044014 21162.482422 87.099678 2252.860596 88.039131 13723.21875 88.075768 2492.331543 88.086906 1089.378662 89.046776 1140.211792 89.939789 1039.933838 90.054825 19002.439453 90.947685 2198.484619 93.069725 1731.561523 95.048889 8886.916992 95.085365 1326.210449 96.04438 7822.86084 96.080368 2084.420898 97.028427 30395.316406 97.064613 5944.62793 98.059952 15817.813477 98.096207 21093.091797 98.975143 2628.824707 99.007378 1580.518921 99.043961 32699.908203 99.080109 2279.729736 99.259331 1320.179443 99.775703 1026.502808 100.039062 2177.704102 100.075409 9235.414062 101.023331 2592.292969 101.059906 26783.767578 101.070747 28606.978516 101.077484 1626.06543 102.054901 31442.720703 102.091347 15744.239258 103.038956 2362.447266 104.070526 6330.783203 106.049927 5013.18457 107.048943 1396.731323 109.028252 17768.605469 109.06498 5167.861816 110.059662 4407.022949 110.096405 4826.467773 111.04406 10601.402344 111.079834 1511.221802 112.039131 2459.863037 112.075638 23188.240234 112.112045 2438.739502 113.023369 2190.242676 113.059677 6218.777832 113.070946 1710.99646 113.963501 1360.373047 114.054932 16686.974609 114.091362 2071.235352 115.038963 35259.453125 115.057884 1683.222046 115.075394 1863.577515 115.086632 11499.398438 115.093361 1277.675903 116.070564 23155.193359 116.106667 2399.663574 116.98584 2353.465332 117.018417 1124.231689 117.055504 1543.67981 118.049911 2194.832764 118.086563 9178.900391 121.064903 1934.435425 122.019379 1187.075684 122.09642 1739.479126 123.044006 2883.891602 123.080452 1826.400146 124.039551 1323.595337 124.075745 1376.36377 125.023743 8318.352539 125.059731 6350.057617 125.069496 1426.414795 125.961372 2541.645264 126.055069 12802.833008 126.091179 14527.631836 127.039001 15199.181641 127.075233 1436.978027 128.023911 1205.969604 128.033951 4558.487305 128.070663 53134.144531 128.106873 14612.942383 128.950516 6437.905762 128.986313 2255.894775 129.055664 2787.683594 129.065796 71080.859375 129.074112 7934.111816 129.101898 2022.081787 130.049957 644582.0 130.086105 17650.933594 130.122375 1558.428589 130.966339 1431.629883 130.981094 1338.187866 131.018463 1164.115356 131.053497 38706.226562 132.054672 1662.966919 132.102036 1727.319946 133.015991 1264.583984 133.033386 1450.821167 134.080887 2673.00708 137.059464 1557.325073 137.367584 1256.198975 138.055054 13467.967773 138.091782 2286.289551 139.039062 7210.687012 139.075455 2528.842773 140.070694 27528.431641 140.106995 84486.265625 141.055054 10836.826172 141.110504 4348.208984 142.039764 1853.959473 142.049896 17087.845703 142.085983 8334.558594 142.122604 1726.285767 143.033966 61018.652344 143.052277 4214.680176 143.069977 11322.744141 144.037277 4781.843262 144.06517 22496.164062 144.074982 1652.690063 144.101959 41804.472656 145.049515 25579.640625 145.087387 1318.9198 146.024719 1416.777954 146.044525 4432.354004 146.961151 5888.921387 146.996231 2705.564697 147.07637 82029.523438 147.113022 1309.72583 148.060318 5594.793457 148.079758 2553.671875 148.976791 5440.057129 149.008987 1522.408203 149.059799 1396.707886 149.961166 1398.19458 151.075531 4205.830566 153.018234 26196.998047 154.021561 2180.068115 154.086029 2521.922363 156.065063 5488.058105 156.101913 21043.75 157.016754 2011.023682 157.036316 1599.875977 157.049332 10317.097656 157.076462 18870.167969 157.09552 12080.010742 157.133499 9519.066406 158.012695 4122.132324 158.06015 2636.953613 158.081497 23626.070312 158.117416 368586.5625 158.971558 1517.751831 158.99588 1945.138794 159.121902 13339.956055 161.010925 2346.332764 162.99115 2051.580322 163.939453 1413.668823 167.069672 4747.870117 168.065598 8842.15332 168.101852 4484.98291 169.049988 4678.151855 171.028351 9556.635742 174.1129 8312.019531 174.989883 1359.808228 176.128342 1334.740479 177.006744 2615.047363 179.991547 14311.307617 184.060287 6351.533203 184.096481 6535.59668 184.133301 1634.273071 185.043976 5735.027344 185.064056 5652.194336 185.092407 8132.885742 186.059021 1967.11853 186.076172 47851.996094 186.095428 2145.865234 186.111877 25112.818359 186.149017 8657.208008 187.009079 8378.208008 187.059875 2769.672119 187.079605 2246.656494 193.001587 2138.904785 193.941025 1201.233398 198.001541 1657.807129 202.107376 24534.789062 202.14444 11269.076172 202.180313 33955.46875 203.052826 101408.070312 203.081711 22367.775391 203.103546 11052.779297 203.139297 15009.616211 203.153152 2427.899414 203.182358 8163.493652 204.018509 4943.475098 204.056854 6307.481445 204.066071 2812.605713 204.086075 23527.763672 204.103409 7727.095215 204.121948 106912.898438 204.159531 16952.224609 205.001358 1331.063843 205.018982 2366.966309 205.107666 9599.262695 205.127548 5949.237305 END IONS BEGIN IONS TITLE=CCMSLIB00016339133 PEPMASS=203.117 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C2:0 (delta mass:42.0097) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15) INCHIAUX=NVUGEQAEQJTCIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339133 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339133 SCANS=728 60.044609 6948.895996 63.005932 3426.509766 69.866234 3635.4646 86.059967 23881.712891 87.55661 4294.79834 117.069344 5917.039551 121.957718 27337.517578 122.348312 4391.137695 132.080322 4691.37207 133.034607 8624.147461 143.072586 6244.050293 144.080658 5423493.0 145.007248 7087.075195 145.083542 7747.628906 147.116867 5747.935059 158.09697 7790.111816 161.029327 63283.039062 161.107101 24939.853516 162.030762 25138.632812 163.018433 54360.242188 181.027863 15856.173828 186.091187 219502.59375 202.124969 4673.754395 203.088577 37536.074219 203.118546 60675.273438 203.142578 17462.441406 203.179489 17503.761719 END IONS BEGIN IONS TITLE=CCMSLIB00016339134 PEPMASS=203.118 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15) INCHIAUX=NVUGEQAEQJTCIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339134 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339134 SCANS=729 56.965034 93602.898438 61.716892 3692.248535 67.054344 7119.184082 67.327293 4458.299316 67.953789 24371.585938 70.065178 41920.253906 74.975441 10309.686523 79.053947 6253.72168 85.028374 11724.584961 86.060188 14782.010742 91.054222 49400.042969 98.060333 5175.367188 105.069878 6228.904785 107.085594 7714.495117 109.076225 15478.408203 110.128067 4151.337402 112.533318 7428.069336 115.053772 9763.003906 117.033508 16377.470703 117.069801 46458.96875 118.065239 4940.17334 121.679199 4660.804199 124.041122 18525.361328 124.551277 14158.822266 125.096062 5867.189941 126.038498 18774.648438 126.548485 5038.495605 127.03907 5667.827637 129.051498 50586.351562 130.064926 49742.632812 131.069244 5008.362793 132.080612 14220.505859 132.549423 4766.214844 133.556503 5068.831055 135.0186 4960.81543 137.049179 22819.078125 138.056854 180669.375 138.549011 18177.705078 139.075699 6567.071289 142.040359 25444.072266 143.072861 29059.1875 143.895294 6744.240234 143.905426 5102.556152 144.080872 2800049.0 144.260818 7543.037598 145.064804 13284.390625 146.053772 22847.982422 149.02739 6536.220703 149.565063 15482.428711 151.046356 70499.203125 155.059738 10319.044922 157.562622 7601.793457 158.097473 5576.814941 159.044037 16494.726562 160.051926 842865.5625 161.107224 12101.833008 162.554214 20000.080078 168.036621 9966.5625 168.081818 4846.453125 169.057083 572163.5625 170.553055 8723.712891 171.559799 265815.90625 172.061874 8091.993652 172.934464 7910.062012 175.086441 6920.59082 177.021118 7210.433105 177.042267 7568.932129 178.062561 5722.328613 179.543106 5101.489258 179.557327 82887.632812 180.058762 24055.525391 180.565033 88434.570312 181.11705 5003.233887 182.842728 5041.22168 183.068268 28872.798828 186.091278 91591.9375 188.562805 26877.150391 190.944855 17443.111328 191.044968 5604.369629 191.064743 14004.831055 191.565384 5682.151367 199.122543 14393.196289 203.027359 27342.941406 203.081772 22545.039062 203.118286 84787.679688 203.156158 22680.271484 203.976349 7268.986328 211.039185 9316.761719 END IONS BEGIN IONS TITLE=CCMSLIB00016339135 PEPMASS=203.118 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15) INCHIAUX=NVUGEQAEQJTCIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339135 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339135 SCANS=730 53.01305 718.956787 58.563385 733.419067 60.953247 830.618835 61.088562 836.576233 62.563255 795.187378 62.812298 759.816284 73.399902 788.516052 86.096512 4227.182129 97.101028 1698.145386 99.778931 964.115845 123.080132 1485.162354 130.76796 978.087769 143.427185 891.427979 144.080643 62778.742188 145.083969 1744.330688 157.101852 1204.865845 161.108917 920.998535 185.802002 963.581726 186.091293 6743.427734 203.142853 1797.184448 221.651306 1026.183838 END IONS BEGIN IONS TITLE=CCMSLIB00016339136 PEPMASS=203.118 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15) INCHIAUX=NVUGEQAEQJTCIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339136 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339136 SCANS=731 74.57312 5688.852051 74.822014 6605.939453 81.070183 33994.285156 81.629822 5447.656738 86.060112 42167.457031 86.096603 24703.744141 88.163612 6780.072754 91.054268 68845.109375 93.070053 61048.433594 95.049423 13282.06543 95.085793 68962.726562 103.054367 26354.259766 105.069962 70499.710938 107.086174 10633.22168 109.101166 11154.561523 115.054375 28124.849609 117.057487 10570.074219 117.069962 247417.078125 118.065376 7565.777344 119.085747 100569.3125 121.064995 306664.46875 122.068123 13145.991211 123.080421 8489.936523 123.105469 6175.135254 129.070129 8512.147461 131.086014 10036.052734 132.081482 13704.412109 133.101364 46258.285156 143.073303 123109.664062 143.084793 18458.169922 144.081055 9538223.0 145.064896 66341.242188 145.10144 35497.804688 147.080322 76007.367188 147.116898 27571.441406 155.060715 28408.611328 157.101486 39197.730469 158.096527 15135.587891 161.096176 25144.816406 161.107819 23436.435547 161.132523 12701.036133 168.081451 26817.837891 170.546768 87028.773438 171.048248 34357.089844 174.091309 7907.553711 175.148804 75378.46875 179.552185 152691.46875 180.052963 49585.59375 182.551895 6235.987793 185.13269 33404.03125 186.091614 440065.59375 195.033112 28370.806641 203.05304 13825.120117 203.071487 8217.831055 203.118332 83512.242188 203.143539 198094.140625 203.179977 12963.469727 213.043427 30190.251953 220.028442 48759.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016339137 PEPMASS=203.118 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15) INCHIAUX=NVUGEQAEQJTCIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339137 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339137 SCANS=732 51.21339 1006.069946 54.998814 1059.662964 55.018299 2149.373779 55.05468 5496.693848 56.965244 4789.760742 57.070457 5274.425293 57.118389 973.117859 57.255264 1021.371704 60.044865 2172.692871 65.039177 1462.675903 67.054527 6803.59082 69.033936 2267.289307 69.070183 10317.704102 70.065331 1588.162109 71.049454 5246.776855 72.081169 8787.067383 79.054466 6197.762695 81.07019 11230.907227 82.072975 1094.406372 83.049423 8000.581055 83.085556 2802.829346 84.044388 1724.331665 85.02845 2049.359619 85.064819 1488.545532 86.060127 5446.036133 86.096581 47488.390625 86.10186 1599.730225 87.099869 2343.294678 91.054161 12554.630859 93.070007 8217.138672 95.04895 1342.78418 95.085655 8618.131836 96.08889 2168.522705 97.064774 4108.833984 97.101234 4616.912109 101.893341 1213.007935 105.069984 14792.604492 107.085632 11103.451172 108.0895 1215.572632 109.065079 2085.203857 109.101402 6835.927246 110.071655 1969.567749 110.104172 1655.633301 111.044449 8274.601562 111.080276 1801.958008 115.053894 5059.49707 116.894241 1310.214722 117.070168 14217.366211 118.064781 1311.293579 118.086182 4850.288086 119.049477 1476.248413 119.08535 17962.328125 120.088799 1139.448242 121.064713 2359.662109 121.101753 2250.693604 123.116714 1614.220215 125.059723 1557.328125 125.095924 6423.907227 126.054733 1766.843018 128.062302 4786.021973 129.055527 1734.821899 129.070282 10833.082031 130.065506 1637.044189 131.049438 1169.051514 131.085663 14314.331055 132.080811 2462.182129 132.101685 8572.18457 133.064926 5118.475586 133.101196 11252.253906 135.080658 2650.566406 138.054779 5814.009766 142.07753 2483.640625 143.073822 2151.300537 143.085617 29215.957031 144.080917 1207827.875 145.052307 1249.403931 145.065491 1777.498657 145.08432 44525.382812 145.101196 15731.695312 146.060196 1162.232422 147.043839 2583.14624 147.081177 10426.761719 147.116776 11163.851562 153.091217 1248.151611 156.011307 1413.470703 156.138245 6624.42041 157.052277 1157.476685 157.065033 4874.287109 157.076202 6580.555176 157.101105 20919.912109 158.060699 8955.418945 158.096039 1743.23877 159.04483 2385.395264 159.080551 4979.037109 159.106003 1369.23584 159.116577 11433.350586 160.075943 7461.854004 160.119812 1525.518311 161.059631 5084.521484 161.096298 18522.917969 161.107849 4408.000488 161.132751 7361.813477 162.091248 1822.431763 167.10675 2112.881348 170.117554 5014.803711 171.080917 2026.640625 171.120422 1610.60498 172.039444 1499.57959 174.090958 2774.250732 175.038971 7090.249512 175.075485 12338.460938 175.111816 17101.855469 175.148224 7441.933105 176.070709 1372.019287 184.075989 7563.465332 185.060257 2765.554199 185.079834 2636.943359 185.0961 7672.317383 185.131912 10845.077148 186.05542 6241.185547 186.091385 40003.085938 202.085403 16622.982422 202.121811 16773.017578 202.158463 25409.480469 203.033951 69814.507812 203.067841 20854.259766 203.104492 16593.201172 203.118317 47509.058594 203.143372 31242.292969 203.158432 8048.529785 203.180328 7768.950684 204.014755 1541.098877 204.037369 2731.228271 204.064835 18134.417969 204.100342 8123.8125 204.120651 2363.89209 204.138351 28348.845703 END IONS BEGIN IONS TITLE=CCMSLIB00016339138 PEPMASS=203.118 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15) INCHIAUX=NVUGEQAEQJTCIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339138 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339138 SCANS=733 55.054768 21521.435547 56.965294 6007.571289 57.070343 42882.988281 60.044895 21349.388672 61.010994 4023.34375 69.070251 18270.009766 71.049507 53002.425781 72.081085 215930.75 72.085091 9101.408203 73.084373 5070.879883 76.985703 4043.320801 81.070084 6570.935547 83.085709 16528.570312 85.064903 39837.921875 86.06015 87928.140625 86.096519 593282.875 87.099815 47846.859375 89.038612 4783.174805 91.053963 15016.950195 93.069855 4322.899414 95.085411 4855.377441 97.101196 22737.355469 100.075478 5242.43457 103.053955 6788.318848 104.106934 9329.875 105.069801 6748.532227 107.085693 8046.887695 115.054199 21299.787109 116.031334 5566.240234 117.056862 14614.532227 117.069763 118449.390625 118.065041 24181.871094 118.086151 129395.6875 125.095963 7788.869629 128.048553 6588.269043 132.080841 25969.314453 132.101807 198071.109375 133.10495 25917.080078 137.053604 34200.378906 142.046387 8142.382324 143.073349 58854.253906 144.080795 16762053.0 145.064728 19449.623047 145.084183 475922.875 151.051483 26413.335938 155.060028 17802.761719 156.138382 71883.78125 157.101273 8262.619141 157.141479 9057.460938 158.096573 19827.992188 160.056961 16832.451172 161.096634 6438.620117 161.107452 70041.078125 168.08107 22014.677734 174.092209 29837.953125 175.111542 6657.654785 182.403336 3902.337402 186.091309 525040.25 187.09491 22420.984375 203.118103 185010.34375 203.141373 7202.049805 203.157257 6854.215332 END IONS BEGIN IONS TITLE=CCMSLIB00016339139 PEPMASS=203.118 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15) INCHIAUX=NVUGEQAEQJTCIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339139 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339139 SCANS=734 77.038857 2532.238281 79.054352 18089.082031 79.308006 1415.502075 80.05793 10511.404297 81.070412 11189.689453 82.073669 3724.198975 83.049187 3374.835693 83.08564 39237.839844 84.088943 25947.767578 85.028625 1937.84021 85.065163 2398.577881 86.060143 60825.648438 86.0961 1972.29248 89.038605 3562.375732 91.054153 18945.3125 93.070053 43100.765625 94.073395 11336.44043 95.049843 2039.238892 95.085663 7071.863281 97.064926 3885.714844 97.101288 108053.0625 97.107582 3647.203857 98.104523 85387.320312 99.080635 1797.381836 100.076019 1886.150757 100.112717 1842.613525 101.059639 2556.006592 101.132973 2164.85083 103.05442 20431.501953 105.069695 2028.782227 107.085625 54851.585938 108.088936 86208.828125 109.100769 2520.973633 110.105042 6327.722656 111.044479 2643.135254 111.080666 26671.144531 112.083473 2596.768066 115.054024 38073.40625 115.075668 7714.555664 116.048615 2117.16333 116.062202 2598.627686 117.057358 11374.719727 117.069939 136532.890625 118.06572 12774.136719 118.072166 2317.276367 119.085663 7813.651367 121.065498 1712.289307 124.111908 8173.378418 125.060005 7893.774902 125.09623 133542.3125 125.115105 28654.673828 126.09948 147654.53125 127.053581 2465.266846 128.049484 7592.421387 128.062241 2867.762207 129.069931 7978.615723 129.091141 7573.818359 131.048141 1636.743164 131.085922 5729.058594 132.081329 22439.990234 133.065338 2536.355225 133.101685 3161.141602 134.059937 1634.956421 135.080902 27018.970703 136.083878 88498.0625 136.094681 2795.533691 139.075775 31397.283203 142.122742 8511.175781 143.073441 77726.890625 143.085602 7866.156738 143.108047 2139.5271 143.126602 44588.554688 144.080872 12749813.0 145.064224 15085.658203 146.060913 2352.125977 147.117752 1982.470703 153.091797 23992.822266 153.110413 23373.359375 154.094559 77908.085938 155.059769 13602.581055 157.086197 6358.524902 157.101135 11143.859375 157.122391 6293.31543 158.097382 13846.615234 158.126022 7840.09082 159.116196 3599.307617 161.09642 5024.867676 161.107285 51293.238281 168.081375 16142.353516 170.117874 41870.566406 171.121185 366296.375 172.10582 12200.264648 174.092178 19287.732422 175.074539 3471.076172 175.111633 6573.216309 186.091415 421877.75 186.118988 10379.251953 202.630264 6582.628906 203.068893 13028.393555 203.118042 163443.5625 203.15625 15708.526367 203.18222 3500.871094 204.131378 45007.105469 221.080276 2646.040283 END IONS BEGIN IONS TITLE=CCMSLIB00016339140 PEPMASS=203.118 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15) INCHIAUX=NVUGEQAEQJTCIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339140 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339140 SCANS=735 51.023956 824.249512 53.39164 751.999756 54.218769 561.632996 54.226009 783.377625 59.219334 782.97998 59.221806 1537.704834 59.223183 2192.584717 60.045227 12477.931641 62.060863 1371.401489 63.022335 635.942078 63.023788 1186.25354 67.054947 583.369812 68.997955 2798.743652 69.07061 704.388123 69.863014 674.837769 71.742744 645.271423 73.02919 1027.607178 74.097137 3312.52002 77.039497 3045.186768 79.054756 682.492188 81.070564 4333.078613 83.086166 3315.99585 85.065544 757.980896 86.060631 37660.484375 87.008301 8124.791992 87.044884 1154.667725 89.039177 1543.182861 90.04702 793.916931 91.051849 755.200989 91.054848 3653.483643 92.333717 642.290222 93.070351 1468.526978 95.049591 729.491577 95.086029 3075.813232 97.101677 6470.835449 99.080978 710.06543 101.060036 1001.922485 105.018631 58525.019531 105.070419 1343.981323 107.085869 4878.756836 107.950851 3397.141846 109.101486 1653.612061 111.004608 770.799194 111.008141 5401.155762 113.060196 1050.370972 115.039268 18120.953125 115.054138 6007.930664 117.057838 2831.72876 117.070374 8535.670898 117.97953 1014.682312 118.065269 7088.260742 119.085777 1448.285522 121.064972 1259.599121 121.100922 2193.672363 123.116989 830.125671 125.09639 12693.769531 125.961403 2769.873047 126.970985 828.051575 127.038826 860.354858 128.044281 840.152954 128.950653 2661.368896 129.018372 81130.96875 129.055527 904.150391 129.070038 3234.620117 129.323547 883.227661 130.021378 1029.034546 130.065781 1405.380493 131.950607 6865.243652 132.081055 8111.856445 133.049637 163059.234375 133.101059 1290.25 134.052917 3896.38916 135.080597 3620.309326 142.122726 1027.392456 143.072845 11861.339844 143.085449 1296.36792 143.922791 1412.453003 143.943466 1626.378906 143.998779 999.597717 144.034042 13265.551758 144.080688 7099972.0 144.123993 12992.02832 144.159409 1190.305176 144.21521 3325.748291 144.241867 1593.323853 144.261032 1377.487427 144.312759 1114.182617 145.064163 4481.522949 145.083939 259774.09375 146.961075 1627.233521 147.079865 2619.006592 147.116638 3337.851074 149.096069 3534.070801 149.960846 4121.229492 151.249878 1013.157227 153.091019 3424.449219 157.049576 461974.0 157.100266 1040.141357 157.121918 1233.630859 157.547852 857.907227 158.052826 16233.05957 158.096909 6458.954102 159.02037 3554.618408 159.116913 1711.23999 160.095215 2951.476074 161.097 10105.986328 161.107346 78696.664062 161.944931 1117.128662 161.960587 1042.94519 161.969193 1565.134644 162.110367 1541.732178 163.075714 6237.690918 167.107162 6507.649414 167.142166 1080.7323 168.025818 3435.452393 168.080475 2629.988525 171.544571 861.638367 174.09137 14214.524414 175.075226 4784.425781 175.14859 1551.711304 179.97168 2700.492188 185.043808 981.182373 185.081238 1194.616943 185.096207 1133.755737 185.108429 2222.298828 185.117508 5512.161621 185.132568 1700.154663 186.0914 348905.84375 187.094742 14780.167969 188.083099 1074.319336 202.086105 2431.812988 202.096008 1002.309814 202.106079 4967.273438 203.033813 1088.234863 203.070328 30473.589844 203.107162 28489.033203 203.117844 382499.46875 203.142792 37347.042969 203.179459 13807.000977 204.065704 1141.229248 204.073395 1432.126221 204.101929 2544.623535 204.111465 1490.584961 204.121582 18705.154297 204.138199 8006.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016339141 PEPMASS=203.119 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C2:0 (delta mass:42.0115) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15) INCHIAUX=NVUGEQAEQJTCIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339141 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339141 SCANS=736 77.039345 392289.125 81.24334 231207.359375 86.060867 5657540.5 89.039307 976838.25 90.047043 434227.5 91.054733 2307798.25 95.049934 264795.8125 103.055145 1063858.625 115.054825 4786860.0 116.049904 453449.59375 117.057961 2071525.5 117.07058 15021555.0 118.066032 1685713.25 127.054672 533886.125 128.049576 890346.5625 128.062515 382481.0625 132.081543 2603681.0 142.066696 371998.3125 143.062378 357871.15625 143.073624 8819693.0 144.081284 1232002176.0 145.064804 2596623.5 146.061203 480861.59375 155.060745 1779332.5 158.097519 1733409.25 161.107697 5855784.0 168.082291 1743059.625 174.09256 2058616.375 185.109406 370219.46875 186.091949 41262288.0 203.118561 16591663.0 203.134674 244780.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016339142 PEPMASS=203.119 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C2:0 (delta mass:42.0116) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15) INCHIAUX=NVUGEQAEQJTCIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339142 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339142 SCANS=737 76.031967 2688.378174 79.559944 3308.499756 81.045486 2946.684814 82.053406 3376.823242 82.065903 48967.34375 84.045525 3798.126953 84.96022 3912.455078 86.060844 50710.875 86.097176 33957.082031 89.038849 5083.612305 91.054764 25326.417969 94.029495 51514.816406 95.050026 6025.497559 99.056084 3697.118896 100.076973 4850.405762 102.092041 4411.295898 103.055275 14963.378906 104.050591 5129.678223 105.034042 7012.022461 105.070587 11917.00293 108.045105 4714.813477 110.060669 409145.71875 111.044609 7219.89209 111.055992 8986.383789 115.05471 44201.589844 116.050026 8481.850586 117.057983 19815.353516 117.070488 132673.015625 118.065773 83169.515625 118.072624 2814.662598 119.516602 3860.236572 120.045219 5382.575684 120.080963 7781.864258 127.050026 5385.036621 127.087196 9046.339844 128.031784 7429.64209 128.049576 7406.372559 128.061966 3142.203125 130.065598 28593.203125 132.081284 26298.855469 133.05278 7387.59082 133.076157 29059.019531 134.060471 12754.838867 138.05687 5752.552246 139.028107 5060.48584 139.53894 4996.806152 143.073517 74658.039062 144.045105 150196.296875 144.081177 11759482.0 145.064911 29037.941406 145.076599 14639.566406 146.060745 6923.208008 147.055588 13056.043945 147.092361 24998.435547 148.033478 7455.516113 155.060989 17224.621094 155.081757 56294.308594 157.076538 11900.826172 158.060776 12321.831055 158.09787 24194.181641 158.117783 50385.921875 159.092072 11090.946289 160.052322 60005.988281 160.064041 5816.729004 160.075394 6004.148438 160.087494 6501.838379 160.100143 46064.917969 160.112274 5595.62793 161.07045 26730.359375 161.095062 6596.769531 161.107468 53094.027344 162.008713 4455.04248 162.055618 60496.003906 162.091385 14875.790039 163.072357 5125.463379 168.08168 22682.917969 169.057236 15134.923828 171.560349 8809.404297 173.071045 25709.617188 173.10762 34394.648438 174.079163 35098.386719 174.092178 15050.637695 174.115784 44877.945312 175.073593 5754.272461 175.087158 53853.175781 183.091721 5544.584961 185.107956 762476.5625 186.05629 10044.463867 186.091827 414086.1875 186.127945 12643.671875 203.043488 6415.933594 203.066437 9466.754883 203.081985 596572.125 203.118622 1194991.625 203.154861 1529521.625 END IONS BEGIN IONS TITLE=CCMSLIB00016339143 PEPMASS=203.12 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C2:0 (delta mass:42.0127) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15) INCHIAUX=NVUGEQAEQJTCIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339143 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339143 SCANS=738 74.253677 0.0 74.254288 0.0 74.25489 0.0 79.051117 0.0 79.051781 0.0 79.052452 0.0 79.055115 1527.684937 79.058441 0.0 79.059105 0.0 79.059776 0.0 80.942429 0.0 80.943115 0.0 80.94381 0.0 80.946571 968.200928 80.949333 0.0 80.950027 0.0 80.950714 0.0 81.066208 0.0 81.066902 0.0 81.067596 0.0 81.07106 6925.32666 81.075203 0.0 81.075897 0.0 81.076584 0.0 83.045097 0.0 83.045815 0.0 83.046532 0.0 83.050125 1588.931641 83.053703 0.0 83.05442 0.0 83.055138 0.0 84.955292 0.0 84.956039 0.0 84.956779 0.0 84.95752 0.0 84.961235 6487.619141 84.964951 0.0 84.965691 0.0 84.966438 0.0 85.024414 0.0 85.025154 0.0 85.025902 0.0 85.029617 1744.267456 85.032593 0.0 85.033333 0.0 85.034081 0.0 85.061607 0.0 85.062347 0.0 85.063095 0.0 85.066071 1142.920898 85.068146 0.0 85.068893 0.0 85.069633 0.0 86.054581 0.0 86.055336 0.0 86.056091 0.0 86.056847 0.0 86.060638 8157.32373 86.064461 0.0 86.065216 0.0 86.065979 0.0 87.038277 0.0 87.039047 0.0 87.039818 0.0 87.040588 0.0 87.044441 67678.703125 87.050629 0.0 87.051399 0.0 87.05217 0.0 87.05294 0.0 88.070282 0.0 88.07106 0.0 88.071846 0.0 88.072632 0.0 88.075768 7642.441895 88.08049 0.0 88.081268 0.0 88.082054 0.0 88.08284 0.0 91.049202 0.0 91.050026 0.0 91.05085 0.0 91.051674 0.0 91.055794 5360.326172 91.059914 0.0 91.060738 0.0 91.061562 0.0 91.920692 0.0 91.921532 0.0 91.922363 0.0 91.923203 0.0 91.924034 0.0 91.924873 0.0 91.925713 0.0 91.926544 0.0 91.927383 0.0 91.928215 0.0 91.929054 0.0 91.929886 0.0 91.930717 0.0 91.931557 0.0 91.932388 0.0 93.064796 0.0 93.065651 0.0 93.066498 0.0 93.067352 0.0 93.071609 7079.623535 93.075859 0.0 93.076714 0.0 93.07756 0.0 95.044273 0.0 95.045151 0.0 95.046036 0.0 95.05043 1751.540649 95.053947 0.0 95.054825 0.0 95.055702 0.0 95.07592 0.0 95.076805 0.0 95.077682 0.0 95.0812 1130.100952 95.086479 5399.976562 95.091743 0.0 95.092621 0.0 95.093498 0.0 97.060371 0.0 97.061279 0.0 97.06218 0.0 97.065811 1434.227417 97.069435 0.0 97.070343 0.0 97.071251 0.0 97.985748 0.0 97.986664 0.0 97.987587 0.0 97.992188 1650.322632 97.99678 0.0 97.997704 0.0 97.998627 0.0 98.994453 0.0 98.995392 0.0 98.996323 0.0 99.000999 4022.87915 99.005669 0.0 99.006599 0.0 99.007538 0.0 99.039314 0.0 99.040253 0.0 99.041183 0.0 99.044922 1402.592529 99.048668 0.0 99.049599 0.0 99.050537 0.0 99.07579 0.0 99.076721 0.0 99.07766 0.0 99.081398 1010.560974 99.085136 0.0 99.086075 0.0 99.087006 0.0 100.071022 0.0 100.071976 0.0 100.072922 0.0 100.076721 1197.324585 100.079468 0.0 100.080421 0.0 100.081367 0.0 101.052338 0.0 101.053307 0.0 101.054268 0.0 101.055229 0.0 101.060051 74423.4375 101.067757 0.0 101.068802 0.0 101.069763 0.0 101.070724 0.0 101.071693 0.0 102.058105 0.0 102.059082 0.0 102.060066 0.0 102.063972 1072.018921 102.066872 0.0 102.067856 0.0 102.068832 0.0 105.062668 0.0 105.06369 0.0 105.064713 0.0 105.069817 10425.517578 105.077957 0.0 105.078979 0.0 105.080002 0.0 106.081253 0.0 106.082283 0.0 106.083321 0.0 106.087471 1032.025146 106.091606 0.0 106.092644 0.0 106.093681 0.0 107.043274 0.0 107.044327 0.0 107.045372 0.0 107.050629 1933.540161 107.054893 0.0 107.055946 0.0 107.056999 0.0 107.078018 0.0 107.079063 0.0 107.080116 0.0 107.081169 0.0 107.085373 8274.907227 107.092651 0.0 107.093704 0.0 107.094757 0.0 109.023193 0.0 109.024269 0.0 109.025352 0.0 109.029671 1178.55188 109.033989 0.0 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204.053711 0.0 204.056473 0.0 204.067535 11241.955078 204.08728 15007.045898 204.104141 10661.427734 204.12561 16090.435547 204.142212 18481.445312 204.158813 1786.474609 204.167114 0.0 204.178192 8432.487305 204.194794 0.0 204.197556 0.0 204.200333 0.0 205.033218 0.0 205.035995 0.0 205.038788 0.0 205.052704 6623.356934 205.066635 0.0 205.069427 0.0 205.072205 0.0 205.074997 0.0 205.088928 13393.088867 205.105637 0.0 205.108429 0.0 205.111206 0.0 205.113998 0.0 205.125137 18700.458984 205.141861 0.0 205.144653 0.0 205.147446 0.0 205.150223 0.0 205.161377 7300.839844 205.175308 0.0 205.178101 0.0 205.180893 0.0 227.266068 0.0 227.269318 0.0 227.272568 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339144 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aminoadipic acid-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=FTTGAAZKBNZDCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339144 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339144 SCANS=739 90.966431 9656.6875 91.727356 11158.542969 98.059814 638558.125 98.788597 9603.128906 99.06295 44767.5625 106.966866 16473.576172 107.950417 12168.959961 116.070229 303014.3125 117.074112 19985.287109 128.950836 21761.728516 130.967133 13340.054688 140.071045 116829.09375 141.074905 13551.970703 144.064789 2729577.25 145.068787 246101.140625 158.081543 124592.773438 159.08345 14605.561523 162.076523 230507.0625 163.079147 16063.801758 168.065247 44255.648438 177.96701 16952.560547 185.322983 13331.039062 186.076584 20805.740234 199.763565 11439.72168 205.159012 24008.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016339145 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aminoadipic acid-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=FTTGAAZKBNZDCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339145 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339145 SCANS=740 52.508942 837.325012 54.507717 733.999939 55.018486 1849.130615 55.055012 906.84967 55.935108 1708.664062 56.050179 2306.87915 59.348591 1135.950195 60.045101 9680.416016 60.081413 1251.797729 60.389023 759.506836 61.040287 964.512695 64.868774 828.400696 67.588211 819.155212 69.070503 3835.971924 70.065727 2850.92041 72.081345 2046.895508 76.206383 879.429932 76.790947 922.799438 77.173363 842.282288 78.166985 856.332092 79.04451 883.112915 81.070633 889.459534 84.04493 2169.152588 84.081192 3068.208252 85.028969 7394.484863 85.065315 2603.565186 86.060349 3488.394287 86.096878 1673.39563 87.09996 819.17926 88.039749 2364.407959 90.055374 1136.136963 90.948029 2038.485229 98.060402 100937.117188 99.044472 1522.624268 99.063835 6065.18457 100.021912 1561.362183 101.059883 1081.197632 102.055237 3198.068115 109.028587 998.96228 109.065269 1047.156738 112.112335 10127.678711 113.115837 1462.200806 114.055161 1300.641602 116.07077 46132.390625 116.074989 1379.940063 117.074165 3423.974121 118.942848 1607.616333 120.080856 3433.275391 122.027214 1192.465454 123.080452 951.622498 125.594742 980.238281 126.055008 2038.587402 126.984177 1220.177979 128.95079 4313.664551 129.102417 2344.395264 130.05014 1212.014771 130.122849 1503.851807 132.011368 1434.348511 136.953293 4642.84375 138.054932 4563.535156 139.05835 1478.612793 140.070419 5173.063477 140.106613 4702.04248 141.110245 1329.34375 142.049744 1981.973022 144.053757 2896.511719 144.065414 388795.15625 145.049179 1362.561157 145.062866 1907.771362 145.06868 28572.644531 146.026947 1715.233521 146.069611 1318.8125 146.98172 2765.790283 158.0811 14422.703125 158.117447 45630.285156 159.12088 3809.272461 160.042725 2057.569092 161.026337 2273.561279 162.075928 22306.195312 163.079224 1487.811401 163.939941 1910.37207 168.065155 1558.871948 169.085815 1967.639282 171.06366 1550.440918 176.997543 1538.220337 179.989822 1038.36792 181.165588 1016.939331 186.07605 2892.82959 186.11232 6285.594727 187.115631 2032.250854 188.0009 1775.191162 204.065689 1301.508301 204.086807 3540.498047 204.122849 3737.249023 204.968552 1402.548096 205.126266 1140.584473 206.101715 1073.026123 END IONS BEGIN IONS TITLE=CCMSLIB00016339146 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aminoadipic acid-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=FTTGAAZKBNZDCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339146 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339146 SCANS=741 52.334686 865.895081 53.478115 705.042114 55.935249 1541.479736 56.050316 3055.037842 60.045193 4843.21875 61.517139 1140.506348 67.496368 879.731567 69.07061 1659.895874 70.066025 1280.624634 71.028419 874.959473 72.045097 1168.031128 72.081551 2279.576416 76.040031 1864.698608 76.650673 879.86499 84.045021 3784.175049 84.08136 4271.40332 85.028999 3692.630371 85.802002 839.094727 86.060692 2045.038574 86.096985 3615.962646 88.039948 2114.446533 90.055405 1526.151489 90.94812 1103.381348 91.888138 1058.40564 95.085831 1023.609558 96.044762 1017.135315 97.028877 2183.815186 97.818611 872.667542 98.060524 21744.1875 98.096985 1062.73584 99.044601 1158.663574 100.039665 940.204102 102.055359 3301.534912 102.732635 902.097656 109.065163 4640.147949 112.07637 1069.53894 112.112404 16048.480469 113.115891 1459.443726 114.055565 1932.482056 116.017021 923.812073 116.052887 1403.761475 116.07093 9151.091797 117.037102 1497.563843 118.942528 931.509827 120.081169 2045.006226 123.080582 1297.67395 123.752747 1022.810181 124.039001 1143.797119 126.05513 3197.171387 127.039146 1043.374634 128.107315 2206.067627 128.950989 4132.179688 129.102676 1364.52002 130.049957 1888.065796 130.122757 1365.940918 135.423492 879.158997 138.055176 5089.662598 139.281967 868.608521 140.070663 3360.018311 140.107132 4134.746582 141.110809 945.042053 141.42926 1011.837891 142.122757 1828.692993 144.059708 984.634827 144.065613 70853.132812 144.07135 2316.023193 145.068893 4768.39502 146.982071 4814.628418 158.081284 3960.6521 158.11763 69003.25 159.120895 6801.164062 160.060364 1708.239014 161.026978 2251.291504 162.076157 4361.805664 163.940384 4499.633301 168.065598 1620.178223 169.086258 1613.886841 170.044144 1054.814331 176.97197 1234.868652 176.998169 937.930176 186.112686 4268.541504 186.957031 1030.185791 187.917068 1753.041138 188.128448 954.465576 189.371368 992.521301 193.857742 1089.380127 204.085953 2095.037598 204.102051 1507.734985 204.123367 5469.973633 204.968781 1329.172485 205.127045 1066.667847 229.5177 981.023071 END IONS BEGIN IONS TITLE=CCMSLIB00016339147 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C3:0 (delta mass:56.0266) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO5/c1-2-6(10)9-5(8(13)14)3-4-7(11)12/h5H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=DKKGGIHZVKOAPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339147 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339147 SCANS=742 70.065536 849.449341 81.033821 1278.071655 84.044632 67539.109375 84.959991 743.126282 85.028656 4457.719727 95.253677 557.682739 96.044502 10180.949219 97.028503 3780.576904 98.060196 7344.293945 99.044266 1318.752686 102.055138 15080.307617 102.296638 534.291809 102.970428 612.426086 103.014252 554.260071 109.028664 2553.563965 110.060417 500.025024 112.075546 615.411499 114.055031 2646.12207 114.240753 643.153748 116.070946 994.38208 126.055122 36906.304688 127.039154 909.347839 130.050049 60017.863281 138.055176 56999.820312 144.065689 17386.458984 145.049072 678.415894 148.060699 16870.6875 148.072479 563.28125 148.898529 588.155029 154.694565 558.397766 158.012222 865.715149 158.081894 2227.804199 162.089371 528.070557 168.065842 6344.50293 176.071152 585.062805 181.01149 4177.884766 186.077103 3875.90918 186.113464 736.391296 203.938446 1301.18457 204.086273 5941.086426 204.102722 827.344116 204.122238 1125.496826 221.614273 659.203186 221.905136 845.407593 END IONS BEGIN IONS TITLE=CCMSLIB00016339148 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C3:0 (delta mass:56.0267) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO5/c1-2-6(10)9-5(8(13)14)3-4-7(11)12/h5H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=DKKGGIHZVKOAPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339148 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339148 SCANS=743 74.252632 0.0 74.253242 0.0 74.253845 0.0 76.01683 0.0 76.017456 0.0 76.018089 0.0 76.018715 0.0 76.021858 7636.925781 76.025696 0.0 76.026329 0.0 76.026955 0.0 76.027588 0.0 76.07225 0.0 76.072884 0.0 76.073509 0.0 76.076653 8756.865234 76.080399 0.0 76.081032 0.0 76.081657 0.0 79.051384 0.0 79.052048 0.0 79.052711 0.0 79.055382 942.227295 79.058022 0.0 79.058693 0.0 79.059357 0.0 81.066483 0.0 81.067177 0.0 81.067863 0.0 81.070633 1085.188354 81.073395 0.0 81.074089 0.0 81.074783 0.0 82.061432 0.0 82.062141 0.0 82.062843 0.0 82.065666 1307.424438 82.068474 0.0 82.069176 0.0 82.069885 0.0 83.044655 0.0 83.045372 0.0 83.046089 0.0 83.049683 1983.499634 83.053261 0.0 83.053978 0.0 83.054695 0.0 84.035423 0.0 84.036156 0.0 84.036888 0.0 84.03981 3153.146484 84.041344 0.0 84.044266 53511.613281 84.051498 0.0 84.052223 0.0 84.052956 0.0 84.955574 0.0 84.956322 0.0 84.957062 0.0 84.960777 5376.658203 84.964493 0.0 84.965233 0.0 84.965973 0.0 85.023949 0.0 85.024696 0.0 85.025436 0.0 85.02916 3937.420898 85.032875 0.0 85.033623 0.0 85.034363 0.0 85.043289 0.0 85.044037 0.0 85.044777 0.0 85.0485 1889.151733 85.052216 0.0 85.052963 0.0 85.053703 0.0 85.060402 0.0 85.06115 0.0 85.06189 0.0 85.065613 1697.526611 85.068581 0.0 85.069321 0.0 85.070068 0.0 86.055008 0.0 86.055763 0.0 86.056519 0.0 86.057274 0.0 86.061066 10948.046875 86.065605 0.0 86.06636 0.0 86.067123 0.0 86.09288 0.0 86.093636 0.0 86.094391 0.0 86.097427 975.05188 86.100449 0.0 86.101204 0.0 86.101959 0.0 86.985527 0.0 86.986298 0.0 86.987068 0.0 86.990143 1042.849365 86.993225 0.0 86.993996 0.0 86.994759 0.0 87.039421 0.0 87.040192 0.0 87.040962 0.0 87.041733 0.0 87.044807 3742.555664 87.048645 0.0 87.049416 0.0 87.050179 0.0 88.96402 0.0 88.964813 0.0 88.965607 0.0 88.969589 1367.844482 88.972755 0.0 88.973549 0.0 88.974342 0.0 90.943291 0.0 90.944115 0.0 90.944939 0.0 90.948227 3097.201904 90.952339 0.0 90.953163 0.0 90.953987 0.0 91.049507 0.0 91.050331 0.0 91.051155 0.0 91.055275 1600.045288 91.059425 0.0 91.060249 0.0 91.061073 0.0 93.065155 0.0 93.06601 0.0 93.066856 0.0 93.070267 1198.893921 93.074501 0.0 93.075356 0.0 93.07621 0.0 95.043762 0.0 95.04464 0.0 95.045517 0.0 95.049911 2118.687012 95.054298 0.0 95.055176 0.0 95.056061 0.0 96.039398 0.0 96.040291 0.0 96.041183 0.0 96.044754 1348.425415 96.049263 0.0 96.050156 0.0 96.051048 0.0 97.058975 0.0 97.059883 0.0 97.060791 0.0 97.061699 0.0 97.065331 4291.273926 97.070763 0.0 97.071671 0.0 97.072578 0.0 98.054291 0.0 98.055214 0.0 98.056137 0.0 98.057053 0.0 98.060738 4456.901855 98.065338 0.0 98.066254 0.0 98.067177 0.0 99.03788 0.0 99.038811 0.0 99.039749 0.0 99.044426 3444.330322 99.050026 0.0 99.050957 0.0 99.051895 0.0 100.033493 0.0 100.034439 0.0 100.035393 0.0 100.040138 1725.023193 100.04393 0.0 100.044884 0.0 100.04583 0.0 100.070511 0.0 100.071465 0.0 100.072411 0.0 100.07621 1335.080811 100.080048 0.0 100.081001 0.0 100.081947 0.0 101.05484 0.0 101.055809 0.0 101.05677 0.0 101.060623 1291.438843 101.063438 0.0 101.0644 0.0 101.065361 0.0 102.047791 0.0 102.048767 0.0 102.049751 0.0 102.050728 0.0 102.054642 29204.753906 102.063477 0.0 102.064453 0.0 102.06543 0.0 102.066414 0.0 104.065186 0.0 104.066193 0.0 104.0672 0.0 104.071228 868.388489 104.075294 0.0 104.076302 0.0 104.077309 0.0 105.928604 0.0 105.929642 0.0 105.930672 0.0 105.935844 4245.589355 105.941002 0.0 105.942039 0.0 105.943077 0.0 107.079575 0.0 107.080627 0.0 107.08168 0.0 107.085884 983.112915 107.090111 0.0 107.091156 0.0 107.092209 0.0 111.03701 0.0 111.038124 0.0 111.03923 0.0 111.044785 1679.956421 111.050323 0.0 111.051437 0.0 111.052544 0.0 112.01564 0.0 112.016769 0.0 112.017891 0.0 112.022392 1503.236572 112.028015 0.0 112.029137 0.0 112.030266 0.0 112.069641 0.0 112.070763 0.0 112.071892 0.0 112.076393 1011.644897 112.080894 0.0 112.082024 0.0 112.083145 0.0 112.105659 0.0 112.106789 0.0 112.10791 0.0 112.113541 5752.733887 112.119164 0.0 112.120293 0.0 112.121414 0.0 113.052864 0.0 113.054001 0.0 113.055145 0.0 113.060844 1506.679688 113.06546 0.0 113.066597 0.0 113.067734 0.0 113.957924 0.0 113.959084 0.0 113.960236 0.0 113.964851 941.694824 113.969467 0.0 113.970619 0.0 113.971771 0.0 114.084961 0.0 114.086121 0.0 114.087273 0.0 114.093056 989.904846 114.097672 0.0 114.098824 0.0 114.099983 0.0 115.069122 0.0 115.07029 0.0 115.071465 0.0 115.076149 926.368103 115.080826 0.0 115.081993 0.0 115.083168 0.0 116.044724 0.0 116.045906 0.0 116.047096 0.0 116.054207 3917.375488 116.060143 0.0 116.061325 0.0 116.062515 0.0 116.100471 0.0 116.101662 0.0 116.102844 0.0 116.107597 1373.74939 116.113518 0.0 116.114708 0.0 116.115898 0.0 116.972763 0.0 116.973961 0.0 116.975166 0.0 116.979965 1025.660522 116.984764 0.0 116.985962 0.0 116.987167 0.0 117.062813 0.0 117.064018 0.0 117.065216 0.0 117.071228 1123.776001 117.07608 0.0 117.077278 0.0 117.078484 0.0 118.936401 0.0 118.93763 0.0 118.938866 0.0 118.943787 970.7146 118.948692 0.0 118.949921 0.0 118.951149 0.0 121.382507 0.0 121.383774 0.0 121.385048 0.0 121.390121 862.928345 121.39518 0.0 121.396446 0.0 121.39772 0.0 123.03685 0.0 123.038147 0.0 123.039444 0.0 123.045914 1557.105591 123.052383 0.0 123.05368 0.0 123.054977 0.0 123.074402 0.0 123.075699 0.0 123.076988 0.0 123.082169 1125.400391 123.08741 0.0 123.088707 0.0 123.090004 0.0 123.938942 0.0 123.940254 0.0 123.941559 0.0 123.946793 1411.76355 123.953323 0.0 123.954636 0.0 123.95594 0.0 126.046394 0.0 126.047737 0.0 126.04908 0.0 126.050423 0.0 126.055794 4726.242676 126.06385 0.0 126.065193 0.0 126.066528 0.0 126.082642 0.0 126.083984 0.0 126.085335 0.0 126.092049 2144.736084 126.09874 0.0 126.100082 0.0 126.101425 0.0 128.942383 0.0 128.943771 0.0 128.94516 0.0 128.952103 8624.6875 128.960495 0.0 128.961884 0.0 128.963272 0.0 130.026962 0.0 130.028366 0.0 130.02977 0.0 130.036804 3886.502441 130.041031 7108.492676 130.043976 0.0 130.049606 113100.320312 130.062119 0.0 130.063538 0.0 130.064941 0.0 130.066345 0.0 131.042664 0.0 131.044083 0.0 131.045502 0.0 131.054047 5398.540527 131.062576 0.0 131.063995 0.0 131.065414 0.0 132.047272 0.0 132.048706 0.0 132.05014 0.0 132.055908 849.954224 132.061707 0.0 132.063141 0.0 132.06459 0.0 135.936676 0.0 135.938171 0.0 135.939682 0.0 135.947205 2031.172363 135.954712 0.0 135.956207 0.0 135.957718 0.0 136.943466 0.0 136.944977 0.0 136.946503 0.0 136.948013 0.0 136.954102 4734.660156 136.961548 0.0 136.963074 0.0 136.964584 0.0 138.042831 0.0 138.044373 0.0 138.045914 0.0 138.047455 0.0 138.055145 9834.576172 138.064499 0.0 138.06604 0.0 138.067581 0.0 138.069122 0.0 139.972137 0.0 139.973709 0.0 139.975281 0.0 139.976852 0.0 139.983139 4577.211914 139.992554 0.0 139.994125 0.0 139.995697 0.0 140.006699 0.0 140.00827 0.0 140.009842 0.0 140.0177 1815.82019 140.025558 0.0 140.02713 0.0 140.028702 0.0 140.060135 0.0 140.061707 0.0 140.063293 0.0 140.064865 0.0 140.072723 10415.014648 140.082153 0.0 140.083725 0.0 140.085297 0.0 140.099457 0.0 140.101028 0.0 140.1026 0.0 140.108902 958.442322 140.115189 0.0 140.11676 0.0 140.118332 0.0 141.046417 0.0 141.048004 0.0 141.049591 0.0 141.055939 1433.867676 141.06398 0.0 141.065567 0.0 141.067169 0.0 141.969391 0.0 141.971008 0.0 141.97261 0.0 141.979019 1195.403442 141.985336 0.0 141.986938 0.0 141.988541 0.0 142.020645 0.0 142.022247 0.0 142.023865 0.0 142.025467 0.0 142.031891 7742.608887 142.041321 0.0 142.042923 0.0 142.04454 0.0 144.053619 0.0 144.055267 0.0 144.0569 0.0 144.065109 13589.383789 144.076843 0.0 144.078491 0.0 144.080124 0.0 144.081772 0.0 144.093246 0.0 144.094894 0.0 144.096527 0.0 144.103088 4026.875732 144.111298 0.0 144.11293 0.0 144.114578 0.0 145.054535 0.0 145.056198 0.0 145.057846 0.0 145.066132 1734.14209 145.0728 0.0 145.074448 0.0 145.076111 0.0 146.948807 0.0 146.950485 0.0 146.952179 0.0 146.953873 0.0 146.962326 6087.750488 146.972397 0.0 146.974075 0.0 146.975769 0.0 147.070465 0.0 147.072159 0.0 147.073853 0.0 147.082306 1711.422852 147.090759 0.0 147.092453 0.0 147.094147 0.0 148.039536 0.0 148.041245 0.0 148.042953 0.0 148.049789 1636.48645 148.053375 0.0 148.060211 31260.554688 148.075516 0.0 148.077225 0.0 148.078934 0.0 149.052841 0.0 149.054565 0.0 149.05629 0.0 149.064926 1508.647949 149.073532 0.0 149.075256 0.0 149.076981 0.0 153.946213 0.0 153.948013 0.0 153.949829 0.0 153.957077 1264.356934 153.964325 0.0 153.966141 0.0 153.967957 0.0 154.074921 0.0 154.076736 0.0 154.078552 0.0 154.087631 1869.516602 154.096695 0.0 154.098511 0.0 154.100327 0.0 154.327393 0.0 154.329208 0.0 154.331024 0.0 154.338303 893.075012 154.345673 0.0 154.347488 0.0 154.349304 0.0 157.06572 0.0 157.067581 0.0 157.069458 0.0 157.07692 1585.904541 157.086258 0.0 157.08812 0.0 157.089996 0.0 158.003464 0.0 158.005341 0.0 158.007233 0.0 158.016647 1865.977295 158.029846 7070.359375 158.039261 0.0 158.048691 1960.892456 158.054337 0.0 158.061874 8357.479492 158.073196 0.0 158.075073 0.0 158.082611 4823.708496 158.093933 0.0 158.09581 0.0 158.097702 0.0 158.10524 0.0 158.107132 0.0 158.109009 0.0 158.110901 0.0 158.120331 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1332.194946 169.060165 0.0 169.062256 0.0 169.064346 0.0 171.050018 0.0 171.052139 0.0 171.05426 0.0 171.056396 0.0 171.06488 4435.689453 171.077637 0.0 171.079758 0.0 171.081879 0.0 176.95784 0.0 176.960068 0.0 176.962296 0.0 176.973465 2197.16333 176.984634 0.0 176.986862 0.0 176.98909 0.0 177.040482 0.0 177.042709 0.0 177.044952 0.0 177.053879 1051.427612 177.062805 0.0 177.065048 0.0 177.067276 0.0 181.937027 0.0 181.939346 0.0 181.941681 0.0 181.953323 8276.345703 181.967331 0.0 181.969666 0.0 181.971985 0.0 185.022797 0.0 185.025177 0.0 185.027573 0.0 185.039505 3154.44458 185.048752 0.0 185.051147 0.0 185.053528 0.0 186.002762 0.0 186.005173 0.0 186.007568 0.0 186.009979 0.0 186.022018 34055.160156 186.043671 0.0 186.046066 0.0 186.048477 0.0 186.058105 0.0 186.060516 0.0 186.062927 0.0 186.065323 0.0 186.074966 7319.694824 186.089691 0.0 186.092102 0.0 186.094513 0.0 186.096924 0.0 186.099319 0.0 186.10173 0.0 186.104141 0.0 186.11377 3625.402832 186.125809 0.0 186.12822 0.0 186.13063 0.0 186.942596 0.0 186.945023 0.0 186.947449 0.0 186.959564 1135.592407 186.969269 0.0 186.971695 0.0 186.974121 0.0 187.012924 0.0 187.01535 0.0 187.017776 0.0 187.027481 1020.813232 187.037186 0.0 187.039612 0.0 187.042038 0.0 187.04689 0.0 187.049316 0.0 187.051743 0.0 187.061447 1133.355591 187.071762 0.0 187.074188 0.0 187.07663 0.0 188.01947 0.0 188.021912 0.0 188.024353 0.0 188.026794 0.0 188.039032 6304.680176 188.05307 0.0 188.055527 0.0 188.057968 0.0 188.099564 0.0 188.102005 0.0 188.104446 0.0 188.114243 995.641907 188.131378 5082.316895 188.143646 0.0 188.146103 0.0 188.148544 0.0 194.969925 0.0 194.972504 0.0 194.975082 0.0 194.985413 1230.759277 194.995728 0.0 194.998306 0.0 195.000885 0.0 203.066391 0.0 203.069138 0.0 203.071884 0.0 203.085602 3521.270508 203.10498 0.0 203.107727 0.0 203.110474 0.0 204.014069 0.0 204.01683 0.0 204.019592 0.0 204.036179 6109.495117 204.050003 0.0 204.052765 0.0 204.055527 0.0 204.066589 4390.555176 204.085953 3922.917969 204.105316 18074.912109 204.12468 9366.30957 204.138779 9609.976562 204.157867 0.0 204.160645 0.0 204.163406 0.0 204.948746 0.0 204.951523 0.0 204.954315 0.0 204.957092 0.0 204.968231 4544.366699 204.982147 0.0 204.984924 0.0 204.987717 0.0 204.990494 0.0 204.993286 0.0 205.00441 1260.142578 205.015549 0.0 205.018341 0.0 205.021118 0.0 205.032257 1134.660889 205.048965 1405.56189 205.065689 5613.395508 205.082397 0.0 205.085175 0.0 205.087967 0.0 205.101898 8081.890625 205.119339 0.0 205.122116 0.0 205.136063 6355.983398 205.154846 0.0 205.157623 0.0 205.160416 0.0 206.063705 0.0 206.066513 0.0 206.069321 0.0 206.072128 0.0 206.083344 3786.60791 206.100189 2518.263184 206.119843 27101.837891 206.139481 6391.297363 206.159134 3329.267334 206.170364 0.0 206.173172 0.0 206.17598 0.0 232.316406 0.0 232.319763 0.0 232.32312 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339149 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C3:0 (delta mass:56.0267) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO5/c1-2-6(10)9-5(8(13)14)3-4-7(11)12/h5H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=DKKGGIHZVKOAPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339149 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339149 SCANS=744 55.01722 905.026978 55.018345 5578.108887 55.054756 5058.383789 56.049961 7297.443848 56.480583 890.994751 56.561516 903.614014 57.033981 12394.639648 57.070408 1496.06665 58.065628 7360.286621 58.877888 889.808899 59.04961 11523.84375 60.044853 53205.28125 60.052814 864.999084 61.028774 1466.388672 61.048187 1320.35144 67.012978 1117.102783 67.054642 4889.552246 67.872978 1045.203491 68.049873 4825.54541 69.033844 11069.569336 69.070267 10350.310547 70.029167 1703.663208 70.037193 1574.013672 70.065468 11915.050781 71.049469 10652.637695 71.060707 1976.628296 71.068817 1067.342529 72.044701 3704.710938 72.052956 1142.062256 72.081062 13295.329102 73.028717 3650.518311 74.023941 2652.542236 74.060394 3071.700439 74.713051 1029.21936 76.039528 1779.634888 77.395325 1015.546631 79.054436 4046.307129 80.049667 5433.890137 81.033653 12191.52832 81.070023 9263.004883 82.065323 1637.316284 83.012947 1331.353149 83.049347 7466.088867 84.041809 1887.636963 84.044533 119604.617188 84.080917 56333.164062 84.923973 1019.042358 85.028534 24806.611328 85.047874 4941.734863 85.064842 5397.018066 85.084213 2999.460693 86.031784 1775.947998 86.06015 46190.464844 86.062813 1849.483032 86.096535 99857.03125 87.026306 1232.045532 87.044159 34460.035156 87.055367 2828.703369 87.063377 1258.130005 87.099892 10551.637695 87.408348 1010.62915 88.039406 19868.771484 88.047539 2640.687012 88.075821 2571.155762 89.041954 11218.429688 89.059738 1524.627441 90.055 33602.382812 90.085045 1069.363403 91.054138 3222.154297 91.05835 1190.429565 91.399971 995.648682 91.969246 1080.477783 93.070061 4047.843262 94.064964 1250.297607 95.049103 8350.756836 95.060448 2787.082764 95.085617 4052.990479 96.044464 25879.005859 97.028519 150328.046875 97.064896 6958.870117 98.031876 23710.939453 98.060135 64996.527344 98.096535 10072.027344 99.032753 1852.635742 99.044136 19249.660156 99.063484 3755.565918 99.080536 2552.919678 100.021599 1979.203125 100.039322 7098.79541 100.047424 1652.449585 100.075737 3774.388428 101.023331 5370.621094 101.059792 9474.09375 101.107399 2733.0625 102.055084 36656.695312 102.058456 1739.638428 103.039162 2453.843994 103.054283 6710.859863 103.058098 1472.959595 104.070755 3499.383057 104.295319 1197.472778 105.070068 1894.775635 107.049309 2386.348633 107.085571 1716.440186 107.695091 1215.405518 108.044472 10064.466797 109.028618 10470.490234 109.064949 6371.399902 110.060394 1291.151733 110.071632 2731.731201 111.044418 5310.341309 111.080566 1465.150513 111.091843 1905.081909 112.039474 4319.552246 112.05072 17947.257812 112.075752 10719.84082 112.112259 10284.761719 113.059944 7964.75 113.070892 2136.571289 114.055206 20040.724609 114.066414 2124.977295 114.091599 2135.598877 115.039192 17201.693359 115.05835 1359.728882 115.075645 2151.393311 116.016693 4301.540039 116.070824 27087.076172 116.107254 5816.353027 117.05481 9341.904297 117.074402 2015.260742 117.110512 2014.589966 118.050133 2319.757568 118.058037 1667.547729 118.086418 13826.352539 119.085152 1284.549316 120.011314 1372.400146 120.081024 85635.429688 121.065109 2646.569092 121.084244 5969.331055 122.060196 7148.885254 123.044128 3736.961914 123.080704 6410.703613 124.039513 2735.232666 124.076065 1579.881104 125.060059 13862.74707 125.096024 1418.337036 126.055252 105122.945312 126.091736 3721.327637 127.039291 20392.265625 127.058586 9335.702148 127.075684 4996.575684 128.070969 4873.543945 128.107208 3049.456787 129.054886 4891.421875 129.102554 19921.361328 130.050232 145646.375 130.086624 27474.984375 131.053543 8028.742676 131.090012 1745.124146 132.065811 1928.404297 134.044891 1715.355713 136.062378 1813.375732 136.07579 1348.309692 138.055374 74091.726562 139.058655 7877.622559 139.075699 2823.729492 139.087234 2048.346924 140.063126 1665.807495 140.070999 98834.609375 140.07901 1853.318604 140.10759 6630.952148 141.054947 9369.87793 141.074203 7739.394531 141.091476 2581.07666 141.102768 1281.993164 141.110855 1322.999146 142.032288 1779.193115 142.05011 16250.378906 142.058258 1356.32959 142.086731 5612.760254 142.12265 1641.521729 143.03418 1534.572021 143.053314 2957.701172 143.070724 5827.12793 144.065826 192625.890625 144.102158 14205.569336 145.049942 4997.408691 145.069214 13405.492188 145.105591 5171.617188 146.045227 3466.695068 146.060287 1876.121826 146.081207 3626.756592 147.113022 10073.678711 148.060699 41657.234375 149.064133 2042.2229 150.055099 3438.385498 151.039215 1865.259888 151.075577 5073.266113 153.054932 2795.171387 153.090866 1722.602783 154.341476 1281.974243 155.070709 1281.899292 156.065765 2332.916504 157.049469 2538.572266 157.097443 1297.646362 157.141602 1145.688599 158.063614 1454.427002 158.081329 20350.748047 158.117645 99658.382812 158.128387 1696.968628 158.153992 3412.52832 159.06543 1565.383423 159.076401 4034.143311 159.085175 1430.195923 159.091568 1796.416504 159.113205 12195.918945 159.119904 9446.867188 160.04303 9588.30957 160.060547 4876.449219 160.074768 6415.037598 160.096756 1939.27417 160.133484 2020.341187 162.05513 4956.811523 162.076202 13213.84668 162.102859 2766.811523 163.074036 1204.803101 164.082047 12566.961914 165.0401 1432.184814 167.070557 2221.147949 168.065704 40183.863281 168.071487 884.891052 169.050201 2404.012695 169.069138 3634.438232 169.08606 8354.804688 170.044968 2568.16626 170.081375 3390.929932 171.06546 11867.921875 171.101791 2093.158691 174.077484 1736.193848 185.081116 1882.754639 186.022705 2395.471924 186.059189 9389.035156 186.076523 72385.125 186.103546 1597.637817 186.112961 6327.717773 187.045319 1544.660889 187.060715 2680.557861 187.072571 1920.000244 187.079727 6393.425293 187.097 3477.313477 187.107864 3554.823242 188.037994 2537.504395 188.071823 1273.806274 188.082916 1437.194946 188.091827 6338.353516 188.107468 3251.218262 188.128693 2685.995117 189.058609 2807.3479 189.07608 3155.550781 189.112167 2134.098389 203.052689 1719.996216 203.082047 3560.237549 203.09198 4862.700684 203.102341 1403.628174 203.138916 3043.831055 203.996567 1298.72876 204.032608 2044.357544 204.066376 5338.88916 204.087051 26831.28125 204.102142 16950.173828 204.123444 14473.665039 204.134995 5070.890625 204.159943 3339.150635 205.028366 1858.381958 205.089828 2048.749023 205.097839 14562.99707 205.107346 2376.54248 205.118896 3637.919922 205.126785 1605.546143 205.134323 2747.923096 206.083435 6483.312988 206.092819 31538.439453 206.103348 9277.626953 206.117783 18396.720703 209.092117 1963.279419 227.103043 1695.02417 END IONS BEGIN IONS TITLE=CCMSLIB00016339150 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aminoadipic acid-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=FTTGAAZKBNZDCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339150 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339150 SCANS=745 76.039879 7206.999512 79.055481 5572.64209 81.034569 1617.490234 81.070366 11587.173828 81.590172 794.315979 82.066284 2211.364258 83.049683 11668.358398 83.086655 3766.426025 84.045494 3478.03833 84.053642 938.560059 84.081985 5673.794434 84.960793 1223.81958 85.029045 9183.628906 85.040138 33095.203125 85.065659 1883.907959 85.112541 957.432678 86.06057 28745.048828 86.097694 4331.808105 87.044563 21301.529297 87.055801 11600.044922 88.039696 10890.394531 88.076668 1521.293579 89.060768 1338.227783 90.019173 8875.045898 90.055542 8530.422852 90.092476 1463.809814 90.948158 9995.511719 91.055244 1996.87207 93.071373 5081.280273 95.050415 7219.833984 95.085899 7819.57959 96.045547 1278.70874 96.081245 9217.453125 97.029808 4995.033691 97.065292 9245.117188 98.024307 1153.290161 98.060455 15506.291992 98.097656 4532.311523 99.044579 13476.267578 99.074814 890.467529 99.081917 2021.533447 100.040573 4506.967285 100.076141 12760.853516 101.024437 2328.257324 101.060173 14054.21875 101.072411 6167.74707 102.055244 8621.46875 103.039284 17228.962891 104.071892 1209.851196 105.07106 1779.374634 105.972229 1507.723877 107.050591 5188.478516 108.045822 1602.588013 108.959229 1311.363647 109.029366 2379.664062 109.066101 2012.50293 110.061302 1812.525513 111.044434 16701.337891 111.081635 3963.661621 112.048576 1717.315796 112.076027 20025.550781 113.060974 5327.749512 113.072701 1785.515259 113.080437 1265.819702 113.965042 3617.671143 113.977562 1743.800781 114.056313 5827.140625 114.091743 11820.624023 115.040428 12183.4375 115.051559 1297.996216 115.075485 6981.365723 116.035561 3707.589844 116.070778 10734.803711 116.964638 3872.112061 117.019646 3894.875732 118.087387 1274.035767 120.066414 1192.049683 120.081596 1173.844971 121.065727 2550.550781 123.04567 10412.295898 123.056488 2112.294434 123.080498 7258.615723 124.07695 3284.608398 125.059921 14877.636719 126.045639 3388.203857 126.056465 9059.358398 126.091438 16590.613281 127.040482 5521.327637 127.07653 1713.511841 128.072113 6207.947266 128.107117 8095.5 129.054703 6812.791992 129.10376 1321.22522 129.972488 4716.486816 130.051331 6603.306152 130.087357 2103.939209 131.087402 1480.417358 131.976288 1071.685669 131.987686 2169.30957 132.066666 1945.480591 132.102615 1383.308594 133.025772 1151.819336 133.034454 1332.016113 133.098343 1656.263062 134.045959 1657.957642 134.975189 4298.755371 136.062439 1071.440796 136.954666 1471.717407 138.056183 1637.409912 139.040756 1529.90564 139.076996 4837.604004 140.060364 2675.44873 140.070541 61459.304688 140.106888 16262.454102 141.054779 12088.655273 141.075714 3799.408447 141.092575 3869.15332 142.087982 13000.0625 142.124344 5063.04834 143.070801 7769.205078 143.987885 1693.553345 144.065628 18149.152344 144.101852 57219.269531 144.139923 5055.23877 145.050842 1189.622437 145.068695 1387.219238 145.10701 4589.082031 147.033264 1079.538086 147.067245 4612.333984 147.982407 1652.024536 149.061157 1275.904663 151.039764 1494.887329 151.076782 2255.901367 153.056351 4403.248535 157.050903 1164.703613 158.081177 35211.8125 158.117493 44835.519531 158.975845 6157.078613 158.998016 1448.571533 159.085159 1380.853149 159.122025 4742.063965 160.060669 6843.160645 160.098984 1876.71814 160.113342 1232.810547 161.013321 1140.307861 161.027313 1173.226685 161.097916 1307.562744 161.961853 1445.227051 162.055878 1299.912476 162.076431 11154.490234 162.970749 1090.838867 167.071213 3045.953125 167.08342 6255.597168 168.065247 37440.9375 168.089951 1151.708008 168.104416 5416.433594 169.050568 4268.006348 169.062469 5736.256348 169.073685 1880.449951 169.087708 2379.826904 171.064041 25404.087891 172.06778 2153.120361 173.014038 1094.02002 176.033493 1140.44751 176.984711 6636.838867 179.0 6703.431152 185.094421 4161.041016 186.051682 1467.703979 186.07576 27221.875 186.112366 9266.288086 187.115768 998.875061 188.109283 2108.182617 188.130905 4755.887695 189.008621 2324.501221 189.077652 2163.817383 191.025253 1486.758667 203.056046 3597.157715 203.088867 2340.57666 203.102844 7933.588379 203.156784 5527.850098 204.089005 2325.184814 204.10463 10285.994141 204.124985 26885.349609 204.141022 29511.710938 204.161926 9273.977539 204.98172 5292.79834 205.018265 1597.298096 205.055923 1383.594849 205.07164 1519.503296 205.103256 2067.95166 205.124817 1321.331665 205.142517 1639.760132 205.160583 1176.274536 205.193207 2153.497803 206.066223 1507.067627 206.100128 6505.963867 206.117889 59264.296875 206.157425 1252.940186 207.020157 1618.599487 END IONS BEGIN IONS TITLE=CCMSLIB00016339151 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C3:0 (delta mass:56.027) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO5/c1-2-6(10)9-5(8(13)14)3-4-7(11)12/h5H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=DKKGGIHZVKOAPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339151 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339151 SCANS=746 55.055004 2203.438965 56.050354 3111.732178 57.034492 12295.974609 60.045177 2610.414551 63.698715 1577.875977 67.055183 1878.010864 69.071037 3747.339844 70.065971 18646.751953 71.05027 1802.054688 71.086174 1897.942871 72.081482 16299.132812 76.955643 1587.366089 81.070587 4320.11084 84.045151 71282.710938 84.081589 36294.539062 85.029121 2680.640137 86.060638 1963.721436 86.097054 9613.303711 87.044708 12080.480469 93.070877 1626.595947 95.086487 2430.883057 97.101677 3495.052734 98.060524 2230.085205 101.060417 3628.635498 102.055496 44993.15625 102.461731 1688.976807 110.071571 3119.921387 112.112724 2797.977539 114.055496 1977.974487 114.06665 2071.889893 116.07122 13268.168945 120.081406 2856.438477 122.071976 12767.620117 125.096596 4026.721924 126.055298 22947.476562 128.951294 2274.664795 129.102768 6758.92334 129.138657 2652.935303 130.050247 258253.390625 130.086334 2944.23584 133.102478 2577.523926 138.055283 34749.324219 144.065964 16412.09375 148.060715 95423.179688 149.023911 3389.157715 152.610474 1935.893799 157.620682 3198.418945 158.081543 11410.448242 158.117279 3205.722656 161.096603 10328.049805 162.099594 4370.32959 162.969223 2144.477051 163.018646 3259.912598 163.940643 10660.250977 165.594406 2979.2854 168.066162 10657.494141 180.623276 1882.856445 181.099274 2375.422119 181.116028 2667.871582 185.92807 3897.860107 186.076141 10925.957031 203.143997 2259.093506 203.93782 3757.987549 204.086395 7403.716797 268.137054 7883.308594 END IONS BEGIN IONS TITLE=CCMSLIB00016339152 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C6:0 (delta mass:98.0729) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14) INCHIAUX=BJCHQYVYVXBVDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339152 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339152 SCANS=747 57.351109 2182.089111 57.769142 1981.590088 60.045132 17652.173828 62.794762 2025.129517 63.133831 1966.858887 71.086143 41377.804688 79.003464 2091.976074 79.862129 2085.773193 88.039757 6381.050293 88.504089 2064.567627 93.234566 2048.551514 99.080956 30489.664062 106.050247 112546.789062 133.676529 2199.388916 160.296707 2759.626221 181.070862 3186.747803 194.204147 2300.492188 194.766754 2379.444824 199.080948 7544.902832 204.137955 3480.190186 204.270096 2066.415527 END IONS BEGIN IONS TITLE=CCMSLIB00016339153 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C5:0 (delta mass:84.0576) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C9H17NO4/c1-3-4-5-7(12)10-8(6(2)11)9(13)14/h6,8,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6-,8+/m1/s1 INCHIAUX=FTOVTUIVJCPTHK-SVRRBLITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339153 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339153 SCANS=748 53.002743 16362.927734 56.049969 389362.3125 57.034092 7802.403809 57.053253 4931.398926 57.070358 660640.4375 58.073761 8408.65332 61.165722 3163.160645 70.404411 3133.211914 84.044533 1185362.0 84.221573 3353.984863 84.258255 2859.897217 85.028419 65254.542969 85.048012 17311.478516 85.064903 548467.4375 86.068253 20561.009766 86.096344 3832.3396 87.044144 244194.390625 88.047546 5291.786133 102.055008 2931824.5 103.05825 54886.191406 103.075401 4649.994629 110.742279 3393.795166 117.827263 3473.630615 118.086502 7874.465332 120.065552 1684966.125 121.069176 39453.183594 135.790466 3741.165283 151.762512 3240.187256 186.112671 17201.832031 204.123413 74823.875 END IONS BEGIN IONS TITLE=CCMSLIB00016339154 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C6:0 (delta mass:98.0732) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14) INCHIAUX=BJCHQYVYVXBVDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339154 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339154 SCANS=749 81.069992 18905.589844 88.039352 726039.0625 96.994843 3509.625244 99.080421 1102830.5 101.901711 2450.55542 106.049835 5577953.5 109.064682 72250.890625 112.112083 13423.874023 123.080307 18102.640625 126.055054 5725.65918 127.075523 5454.413086 127.941307 2683.948975 132.842453 2815.196289 138.054764 3092.405029 140.106964 63925.285156 141.090744 10889.676758 144.06514 4595.681152 149.991669 2462.64502 151.075409 3029.898682 158.117447 38100.65625 168.136292 2558.5 169.085892 64249.089844 186.076706 5613.775879 186.112381 170798.34375 187.096283 36232.765625 189.999741 5184.706543 204.018753 4032.217529 204.064651 3463.93042 204.085648 11262.297852 204.105972 3760.641846 204.122772 95254.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016339155 PEPMASS=206.085 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C3:0 (delta mass:56.0263) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C8H15NO3S/c1-3-7(10)9-6(8(11)12)4-5-13-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12) INCHIAUX=RBAAEQRITQHPJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339155 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339155 SCANS=750 61.013824 172.0 82.066536 110.0 87.027374 83.0 102.056061 76.0 104.053123 540.0 112.076828 277.0 133.031708 893.0 150.058899 277.0 158.082886 276.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339156 PEPMASS=206.085 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C3:0 (delta mass:56.0264) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C8H15NO3S/c1-3-7(10)9-6(8(11)12)4-5-13-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12) INCHIAUX=RBAAEQRITQHPJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339156 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339156 SCANS=751 81.176537 2390.113281 82.065269 29616.195312 82.855507 2382.650879 84.044609 5167.503906 84.080925 6156.984375 85.028397 5651.45459 86.096313 2694.582764 87.026443 18403.205078 99.738556 2478.162354 102.049316 2764.520508 102.055008 114170.328125 104.052872 2296862.25 105.036819 5311.733887 108.656059 2794.431152 112.075729 660073.625 119.068436 2735.384033 130.086777 4439.602539 133.031799 829648.6875 143.181488 2400.637207 146.060028 7331.467773 147.063339 21326.455078 147.080139 3009.835449 150.058441 1642257.125 158.081284 1330209.125 160.079117 294276.46875 164.045334 7202.758301 188.07428 37585.292969 189.074112 32542.183594 206.02771 3069.572998 206.056168 4802.944336 206.084442 24027.857422 206.118195 10183.211914 END IONS BEGIN IONS TITLE=CCMSLIB00016339157 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C5:0 (delta mass:84.0574) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCc1ccccc1 INCHI=InChI=1S/C13H19NO/c1-2-3-9-13(15)14-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,14,15) INCHIAUX=RBPXCUDFQLFKPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339157 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339157 SCANS=752 77.03846 144989.390625 79.054428 422561.21875 80.187187 38530.664062 85.06485 2394999.5 91.36837 43555.078125 91.373352 72590.859375 95.048973 154269.3125 102.09124 551108.125 103.054153 362114.53125 105.069839 35778316.0 120.138908 32609.880859 122.096313 27581056.0 128.106552 51959.5 143.625305 48195.738281 168.623962 30946.986328 206.153839 10220054.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339158 PEPMASS=208.094 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0079) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339158 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339158 SCANS=753 55.018162 863.946228 55.054577 1830.016968 56.346169 827.634644 56.749046 750.392334 57.033783 1466.806152 58.065582 7052.719238 59.046841 1041.914062 59.049561 20758.744141 59.476715 976.200989 59.691902 840.652039 60.044651 1334.706421 60.052647 1094.262695 61.039974 9275.352539 62.608574 940.468506 67.054352 3836.390381 67.861519 780.92981 69.033638 2130.838623 69.070099 4082.861816 69.587524 810.584412 70.06514 6014.911133 71.049324 1165.709351 78.501846 881.918335 79.054207 1789.562622 81.033203 2523.163086 81.06955 2227.110596 83.049065 1940.10376 84.044243 1439.488525 84.959869 7633.654785 85.028419 19293.144531 85.064232 1731.107056 86.05999 1110.710938 86.096436 1466.784912 87.0438 1710.824097 88.952332 1838.422729 91.054199 8802.328125 91.347992 926.485779 93.069473 5970.808594 94.028503 1737.619019 94.064941 1301.881348 95.048676 5142.674316 95.085396 8867.37793 103.053925 1142.195923 103.075203 1275.345825 105.069931 9740.628906 106.072594 1058.203369 107.049095 7863.125488 107.085083 6382.76123 108.078117 7119.224609 109.064568 4241.920898 109.100517 1870.180786 112.075211 978.921326 113.070557 2345.848145 114.066162 1112.910156 117.069664 2129.52002 119.052086 1126.05481 119.085396 11938.777344 120.080696 119910.796875 120.979843 1111.736572 121.064133 2151.994873 121.100517 4415.890137 122.060318 1211.819092 123.005142 24940.931641 123.079872 3887.156738 123.116402 11658.116211 124.119484 1236.060791 125.059311 1559.3479 125.095146 1962.748413 127.038567 1256.233398 131.048141 4870.029297 131.0849 5892.219727 131.145096 1280.653687 133.064713 1885.640625 133.100372 4550.686523 134.095627 2005.723145 135.079636 1360.120483 138.127609 980.843567 139.074875 1429.818115 140.080475 921.54657 143.084839 4058.836426 143.996704 1187.638428 145.064377 1697.821045 145.10051 9264.243164 147.080475 8174.380859 147.116547 13934.671875 148.0746 1601.068237 149.059753 10616.887695 149.096069 9250.791016 149.1064 1763.404541 150.053574 1022.436768 151.049454 1598.526611 151.074692 1850.270752 151.086227 1470.460083 153.137802 5305.17627 156.092468 1532.142822 161.095779 11759.421875 161.131668 1937.155273 162.054306 2002.31311 162.089127 1593.878174 162.100601 1428.264404 163.08577 3767.006348 163.111053 2099.1521 163.12294 1574.224121 166.086105 22559.873047 166.994888 2112.689209 167.05571 1707.091431 167.069168 1518.616455 173.095352 1658.630127 178.085083 1306.003174 180.101151 1874.615723 181.096283 4903.542969 181.132523 2046.268799 182.056412 1101.348633 187.32019 945.248169 189.089981 4371.303223 189.126556 5983.495117 190.048828 4532.064453 190.087051 4215.770996 190.106384 23729.251953 191.069138 1097.433594 191.104797 1849.089722 207.02478 1842.387573 207.112885 21093.441406 207.135529 10711.152344 208.061066 1435.279907 208.093689 55387.703125 208.110443 4731.288086 208.142776 16127.755859 208.166901 1973.391602 209.076981 6112.173828 209.095245 1824.628784 209.130157 9359.568359 226.073013 1147.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016339159 PEPMASS=208.094 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.008) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339159 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339159 SCANS=754 53.008736 1044.089111 55.018139 757.3526 58.065506 6863.899902 61.03994 6259.479492 69.033615 1770.943115 69.070198 2385.090088 70.065376 1181.291138 81.033722 981.318909 81.069984 1469.468628 83.049026 2073.85083 83.408211 853.376099 84.735909 791.446228 84.959679 13037.243164 85.028 2050.47583 86.096619 1897.273804 88.952477 1403.307739 91.053993 3962.128174 93.06955 1497.670166 94.028625 1432.718506 95.048927 1903.663086 97.064346 1255.394775 97.300873 926.003845 102.969902 1518.250854 103.054092 2111.136719 105.069595 4578.547363 106.245155 865.603516 107.048782 1357.830811 107.085686 1211.593994 107.314438 926.977356 108.078499 7821.516113 112.075623 1346.90979 113.070503 1134.870361 117.069824 1565.744507 119.085007 1686.971802 120.080696 77619.304688 120.988983 1018.726562 121.100769 1152.108887 123.005142 30009.914062 123.72715 943.28595 124.111557 1197.075562 125.095406 1075.862793 125.985794 1873.98645 131.048996 4408.736328 131.085144 1356.989136 133.064148 1343.560425 138.770767 1108.255615 139.000519 1494.390259 143.085266 2029.363525 143.996201 5910.166504 145.101074 1623.113403 147.024353 1224.963013 147.080063 4051.271973 147.117538 1034.652466 148.074982 1406.395508 149.059753 13855.292969 149.095825 4367.165039 151.050262 1577.673584 153.138306 4411.094727 161.095871 3557.225586 161.131531 1158.862549 162.05455 1553.312622 162.090073 1356.616577 163.086441 3790.977295 164.070801 1051.946045 166.08609 14765.871094 166.950562 1304.960815 166.995316 4766.852539 167.056702 1182.58728 172.095963 3844.412109 179.068985 1136.227661 181.095993 1520.54126 181.132629 6254.699707 189.090012 3767.281494 190.048706 2198.13623 190.089447 1358.212158 190.107346 27046.123047 191.106781 2384.229492 207.112396 12777.015625 208.094009 60652.34375 208.111069 3939.140625 208.133759 4704.289062 208.169357 1518.510742 209.077454 1897.834717 209.096771 2205.65918 209.12796 6164.212891 END IONS BEGIN IONS TITLE=CCMSLIB00016339160 PEPMASS=208.095 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0084) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339160 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339160 SCANS=755 52.160969 844.789124 53.63279 747.57605 54.899044 777.709961 55.054581 1068.792603 58.065613 4596.48291 61.040073 8581.40625 66.466743 885.042542 67.05452 7270.751953 69.033646 3575.560303 70.065498 2426.76416 71.049393 941.169495 74.990257 1379.44043 78.341293 1108.213745 78.622383 857.336609 79.054558 4218.964355 79.829422 859.606934 81.033607 4343.962891 81.070107 3862.250732 83.049301 4212.455078 84.044464 1270.602417 84.959808 5807.824707 85.028534 4084.933105 85.064896 1501.958252 87.043892 956.284424 88.039337 1734.401367 88.952705 1866.313843 90.054771 1683.366943 91.054207 8284.018555 93.070114 4374.661133 93.238632 1051.962524 94.065125 1247.757568 95.049065 12225.796875 95.085365 4042.967041 95.41069 1180.323364 97.010765 4780.82373 97.02877 1011.805664 97.064751 1324.261719 99.02639 1177.318848 101.041977 5610.961914 102.969994 1520.797363 105.069901 6778.013184 106.998718 1182.761963 107.049156 5563.366699 107.085197 2256.651367 108.0783 6741.888184 109.064835 1372.690186 111.044296 2047.330933 114.066139 1796.353027 115.020813 1106.702026 117.069862 2249.042969 119.085556 5672.591309 120.080788 73810.6875 120.989639 1213.494751 121.064697 1765.417969 121.101181 1179.224365 122.060043 1244.354858 123.005119 22436.132812 123.080299 1660.583252 123.116905 2020.439941 125.070946 1336.438232 129.070145 1267.967163 131.049133 2302.193604 131.085236 4536.739258 133.064957 2165.650635 133.101166 1141.323486 139.000931 1328.344482 139.074844 1164.341064 143.015808 2175.654785 143.05246 4487.39209 143.085526 1735.870728 143.997482 1501.507935 145.065018 1116.710083 145.101227 5386.389648 147.024719 1208.262085 147.080383 8746.075195 147.116592 1762.334839 148.075165 1845.398193 148.085587 1082.263062 149.059509 9091.198242 149.096451 5160.299805 151.075577 1302.278442 151.086487 1619.303101 153.138611 1697.199341 161.096268 5178.770996 162.054642 2285.117188 162.089935 3558.474121 163.074615 1622.145874 163.086349 4705.171387 163.110825 2088.844482 163.123123 1616.457642 164.264374 909.607666 166.086288 16135.743164 166.950531 1143.273193 166.995682 6521.589355 167.070023 2059.947021 172.09697 1540.148926 172.697311 1011.838623 173.096085 1428.210815 176.082703 1200.096191 180.15097 1030.468872 181.097336 4830.87793 181.13356 2160.286621 182.074188 1041.073364 184.989319 1222.285522 189.090973 4590.055176 189.127365 1285.514648 190.049713 5161.07373 190.089203 3283.960693 190.107422 13163.092773 190.203445 937.905518 191.069794 1016.69165 191.105606 1852.381714 201.317474 925.281189 207.114471 8567.288086 207.138702 1267.462891 208.061493 9445.926758 208.093491 45831.390625 208.146851 19255.857422 209.029282 5094.158691 209.097244 2218.213623 209.129852 11860.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016339161 PEPMASS=208.095 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0084) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339161 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339161 SCANS=756 50.902084 973.226379 53.53381 908.599426 55.018337 2686.090332 55.054649 9167.981445 56.965263 32850.796875 57.033985 2617.933594 57.070538 1282.354736 58.065479 1608.024292 59.049644 1882.684814 60.081516 1148.332275 67.054581 7058.762207 69.033859 1515.530151 69.070251 4359.437012 70.06546 1299.555908 71.04937 2302.671875 71.952271 2547.82959 73.065079 9214.362305 74.096519 1223.962158 77.038628 1368.234009 79.054565 11365.661133 81.03363 9633.057617 81.069946 11800.09375 83.049377 5146.825195 83.085564 12640.677734 83.995926 1086.29126 84.080917 5773.533691 84.959816 59453.632812 85.028671 1342.567139 85.064705 1306.315308 90.054832 10428.111328 91.054222 23131.195312 92.057449 1148.253784 92.721519 1103.63147 93.069946 19948.324219 95.049355 9080.493164 95.060486 1588.32251 95.085487 11228.9375 97.027977 1212.455444 97.064766 5241.80957 99.333755 1327.434814 102.970085 9443.237305 103.054199 6214.47998 105.033638 1851.320923 105.069817 15792.928711 106.065636 1173.77771 107.049149 12368.761719 107.085411 13583.419922 109.064713 9008.544922 109.101227 6249.004395 111.043449 3962.104736 111.080826 1562.813965 112.08654 1620.460693 116.07048 6572.872559 117.069946 9079.763672 119.085587 20973.666016 120.08075 737320.25 120.980713 2690.059814 121.028389 1672.102295 121.065353 8877.396484 121.084122 70237.710938 121.100731 15969.198242 123.044258 4382.366699 123.08065 4747.821289 123.973892 1124.62854 124.989929 3222.682373 125.02359 1497.753784 125.060066 1318.907593 125.096085 1440.349609 125.986404 14510.574219 126.091537 8221.786133 129.069977 4506.469727 131.04895 10565.202148 131.085449 13410.378906 133.064987 1949.467041 133.101089 8524.010742 134.096344 2501.948242 135.0802 11019.962891 135.116684 5094.999512 136.578674 1248.386963 137.059525 1671.493042 137.096146 4126.112793 137.1073 2465.220459 139.039078 1930.291748 139.074997 4257.384277 143.00145 31586.904297 143.085373 4997.283203 143.996613 24864.060547 144.005356 1387.615723 145.06456 2030.13269 145.101089 25328.255859 145.54921 1184.848999 147.043808 2109.599609 147.080338 19374.685547 147.117142 10727.462891 148.075607 457814.1875 149.023773 7434.671875 149.060013 41510.195312 149.079025 45926.160156 149.096146 16755.783203 149.132507 5676.729492 150.06337 2082.994873 151.075165 2297.963135 151.112045 1865.994629 153.090408 1152.33374 153.138199 1416.358398 155.070084 1559.575806 161.012177 125553.625 161.095886 21100.695312 162.017395 8954.499023 162.091202 105541.304688 163.075699 10938.209961 163.095062 12704.512695 163.111816 30937.927734 163.125107 1622.722778 163.148376 1268.597412 164.106277 1124.600342 165.054504 2603.426514 165.091217 2718.163086 166.086258 207930.171875 167.070053 1126.138062 167.074509 1277.83728 167.090027 25903.439453 167.106369 1702.206055 168.050629 1237.714966 168.101547 4447.097656 172.075348 4607.831543 173.09552 10648.261719 173.133179 1902.252686 179.022385 29751.949219 179.106567 6625.692383 181.122269 5273.672852 184.02858 9528.829102 184.968994 2449.964844 185.047867 1921.271729 189.056122 1228.424072 189.090027 10649.944336 189.12738 2648.275879 190.085999 12057.02832 191.070175 11613.624023 191.089539 2033.457397 191.106445 39178.972656 191.142151 3881.474609 203.058975 2058.411377 207.063873 4789.27832 207.100723 14139.945312 207.138031 4796.448242 207.17186 1900.566528 207.187759 2109.813477 208.095184 13344.864258 208.132797 23610.576172 209.042831 1829.307007 209.07991 12046.525391 209.097473 2569.149658 209.114426 19944.251953 209.131653 5130.59375 209.153 3265.041992 END IONS BEGIN IONS TITLE=CCMSLIB00016339162 PEPMASS=208.095 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0087) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339162 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339162 SCANS=757 55.000713 878.909546 61.596897 855.580994 62.807503 933.731628 67.054565 1310.233032 69.070045 1558.321899 70.065529 1602.620483 79.054321 1670.418823 81.069878 1171.833374 81.962677 1016.665466 83.049385 1310.586304 84.080902 10103.677734 84.959808 46369.851562 86.096565 47725.835938 91.054405 5122.528809 93.069855 5526.762207 95.049194 1711.175049 95.060005 1472.857178 95.085564 1194.351929 102.970245 9060.602539 103.054153 17053.191406 105.070107 1959.458374 107.04969 1774.685913 107.085526 1430.991821 110.071342 75949.992188 116.070831 4833.733398 119.085556 2632.844482 120.080856 582267.25 120.980965 4071.319092 121.064651 1709.007324 121.084206 20393.123047 121.101089 20564.136719 122.059875 1240.724976 123.079887 1369.364014 125.986229 8834.134766 131.04953 10674.956055 131.08548 5641.651855 132.102097 4082.580811 133.064896 1441.901001 135.117035 4850.016602 137.10759 10820.286133 138.066422 5671.621582 138.091797 1431.349854 143.997009 19334.013672 145.101837 5086.036621 147.080536 1959.131714 148.112228 6880.317871 149.059738 11911.383789 149.095825 7693.180664 156.077087 2339.489258 161.096161 1923.752197 162.007706 1787.998291 162.055023 1233.906372 162.091354 58652.007812 163.09549 2240.257568 163.112427 15849.764648 166.062988 4273.900879 166.086411 116641.023438 167.089966 5088.296387 167.978241 1153.420532 178.134766 1556.243164 180.100998 2076.385742 189.09137 4971.36377 190.087173 7187.722656 191.105927 10206.464844 207.099869 1090.587524 207.18576 26896.398438 208.097076 7218.75293 208.13298 9821.592773 208.1698 3888.336426 208.188919 5421.137695 212.119186 1811.747803 223.155563 5595.223145 END IONS BEGIN IONS TITLE=CCMSLIB00016339163 PEPMASS=208.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0094) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339163 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339163 SCANS=758 67.054512 397.0 79.054558 463.0 80.057091 121.0 91.053856 762.0 93.069267 1014.0 95.084702 977.0 103.053444 4473.0 104.056541 575.0 105.04528 149.0 105.069328 365.0 107.047157 357.0 107.083252 130.0 108.053307 196.0 109.065056 78.0 115.054329 120.0 117.068108 133.0 118.065186 180.0 119.046898 182.0 119.084427 493.0 120.028152 84.0 120.079659 26517.0 121.082443 1957.0 122.086685 109.0 123.078392 316.0 124.08168 143.0 131.047073 423.0 131.082809 120.0 135.115799 103.0 137.096436 117.0 138.096649 85.0 138.126358 93.0 139.999969 77.0 146.087112 87.0 147.039307 91.0 148.046341 82.0 149.023636 76.0 149.094666 266.0 159.077301 76.0 161.106979 141.0 162.087845 118.0 166.083206 532.0 178.087921 102.0 181.083679 149.0 192.100143 101.0 206.172913 268.0 208.132065 723.0 209.135788 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339164 PEPMASS=208.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0096) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339164 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339164 SCANS=759 70.06646 363.0 79.055397 217.0 91.053383 206.0 93.070503 406.0 98.059402 337.0 103.054825 3425.0 104.055717 97.0 105.04158 183.0 107.050392 226.0 110.06089 88.0 114.090675 271.0 118.065002 149.0 120.030708 81.0 120.080276 22297.0 121.08448 1409.0 122.084846 151.0 127.083458 82.0 131.048141 405.0 137.106445 287.0 138.127121 527.0 149.054794 87.0 153.055939 90.0 154.074387 539.0 155.156631 105.0 161.107285 287.0 166.087463 524.0 167.153458 87.0 183.149231 247.0 210.12796 108.0 211.143768 720.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339165 PEPMASS=208.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0098) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339165 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339165 SCANS=760 58.155117 9026.283203 68.119293 10797.791016 72.908592 8624.708008 74.050789 8099.229004 84.959648 412700.78125 92.185516 16280.101562 102.970016 15715.112305 105.579086 10101.148438 118.601532 8610.020508 120.080719 3875424.75 121.084274 16986.046875 123.023209 19703.574219 125.953705 43431.070312 125.986015 186418.796875 131.049164 39166.101562 135.023056 86662.023438 143.996658 68358.148438 149.059738 73424.5625 153.033981 12036.720703 162.080917 9854.297852 162.091171 576201.375 166.086197 1351205.0 173.039154 64153.40625 208.096771 12922.110352 209.059784 128928.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016339166 PEPMASS=208.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0099) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339166 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339166 SCANS=761 55.054821 8334.15918 56.965347 6305.402832 57.583832 999.105103 59.049538 1298.908569 60.464161 1055.17627 60.958183 2792.592285 67.054642 1902.033936 69.070259 7327.071289 70.065338 10889.845703 71.049431 1812.019409 72.080963 24002.273438 74.096886 1394.046753 78.284798 1832.274902 79.054443 1712.302979 80.049522 2849.739258 81.033646 1579.831543 81.070045 2055.594238 82.065117 2310.397217 83.049484 4902.630371 84.044502 5591.964844 84.080811 29703.138672 84.959763 42476.917969 85.028526 2472.219727 85.44104 1146.131592 86.096519 38937.523438 87.044167 2071.153564 88.07563 1640.989746 89.059814 9452.430664 89.293411 1199.492432 90.054794 2787.738525 90.841431 1965.511963 90.846481 2607.834717 91.053879 9552.232422 93.069862 5725.865234 94.041229 5533.649414 94.064888 2215.94751 95.049019 2215.625488 95.085213 1790.635986 98.059883 1617.847778 98.095909 1766.265381 100.075722 2986.644287 101.059685 12794.821289 102.970261 8239.086914 103.05407 22706.125 104.984543 2114.940674 107.04924 9585.603516 108.044411 15909.799805 109.064926 2399.929199 110.071472 3113.791992 111.042091 9150.22168 112.075645 21243.097656 112.087181 2088.396973 112.112274 1674.420654 118.086349 1501.228394 119.035278 1994.601807 119.085297 2498.789307 120.080772 2532744.0 120.980438 2796.528076 121.064819 43127.234375 121.084122 90715.328125 122.059921 7520.775391 122.994507 2834.094971 125.986458 9479.400391 128.039703 9765.582031 129.051956 1743.925659 129.10228 17914.113281 130.086334 2778.131104 131.049271 34623.621094 134.096085 3289.858887 137.107193 1521.452637 138.091385 1873.794434 140.070526 5728.516113 141.047943 49886.53125 141.549622 10445.259766 142.050705 2154.337402 143.0466 1583.830933 143.117966 1508.789551 143.997208 16126.770508 144.101608 2270.464844 147.114059 1502.497192 148.075974 10845.950195 148.111847 15837.092773 149.05983 35362.28125 150.053055 2815.240723 150.092041 2397.862549 154.056 8913.141602 156.076859 7306.093262 157.052597 1725.288818 161.012314 2117.318848 162.091385 328591.1875 163.061081 149692.796875 163.094467 16216.969727 163.562881 33441.90625 164.06369 1555.300415 164.106918 1618.759155 164.129745 1712.461548 165.005325 1613.756104 165.059479 11722.549805 165.139633 1835.165405 166.086304 720484.25 167.020752 14355.039062 167.089996 31314.939453 174.984756 7509.522461 175.120041 1541.874268 176.069016 3146.958252 178.086044 1498.09082 180.101547 10928.24707 181.133591 6125.410645 184.969345 37826.25 185.074173 244037.140625 185.576065 78310.328125 186.076721 16375.634766 186.123734 1716.735352 187.072693 27146.570312 189.13475 6275.222168 190.086014 24511.296875 190.122467 1811.210083 190.159012 8393.043945 193.03627 6366.079102 193.066177 2187.368652 203.02272 1485.842896 203.938095 6112.833984 207.087357 611832.5 207.18544 8005.182617 207.589066 209167.046875 208.092117 54937.367188 208.131226 12066.724609 208.16893 2738.001709 208.590057 6453.382324 209.085754 60404.085938 209.128082 9391.421875 209.164749 61927.460938 211.028595 2090.280029 211.046951 18710.384766 226.954865 3215.53833 237.062988 18173.529297 238.066498 2259.860352 243.087311 1956.438965 255.07251 9376.205078 263.076355 1835.147339 266.325409 1659.382935 281.087952 26498.556641 282.091095 2097.276855 285.085663 2117.463623 288.201111 2488.376953 325.115814 11055.40332 326.118042 1872.602051 430.253845 5615.405273 430.760071 2908.741699 END IONS BEGIN IONS TITLE=CCMSLIB00016339167 PEPMASS=208.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0101) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339167 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339167 SCANS=762 79.054268 2467.499268 81.069839 4182.055664 84.959579 11596.294922 89.924042 865.306824 90.054916 4628.244629 91.054047 7991.652344 93.069542 3913.665039 97.064789 1074.018311 102.969986 2411.278076 103.054016 14358.926758 105.069618 16553.652344 105.592789 1039.249756 107.048874 4571.500977 108.080879 1164.327393 110.071144 39089.59375 110.529167 1035.266724 111.091385 1593.812012 112.07547 1136.682129 118.041054 1332.152954 119.062508 1065.363892 119.597145 1042.455688 120.080551 844202.5625 121.06459 5373.424805 125.985893 1691.491821 131.048828 14686.110352 133.064529 16697.808594 134.061127 1024.597046 134.072296 7337.378906 135.04393 5110.203125 135.080231 8634.758789 135.089569 1168.334351 137.059631 1543.742432 143.996826 5296.444824 148.075439 10283.837891 149.059433 15733.78125 149.095276 1611.767578 150.067307 97520.609375 151.075089 1523.036255 152.080551 1254.930298 162.091064 114515.9375 163.074966 6088.578613 165.090744 563238.875 166.085938 224229.359375 177.102264 1374.630493 179.069824 12251.299805 180.101303 9843.885742 181.134476 1218.969482 190.08577 43388.539062 190.102829 2892.785156 190.12207 6571.946777 190.136093 1279.416138 191.069473 10089.293945 191.118271 4669.064453 191.154755 1349.946899 192.065247 1038.422363 193.073181 1881.96582 203.297714 1149.345459 208.096436 1087986.5 208.183578 8704.087891 END IONS BEGIN IONS TITLE=CCMSLIB00016339168 PEPMASS=208.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0101) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339168 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339168 SCANS=763 75.044113 28710.669922 77.03862 2525.545898 79.054054 1511.53418 83.30246 1147.710205 84.959641 26123.820312 85.064369 1166.692627 89.023163 107516.953125 90.054634 9597.292969 91.0541 18934.261719 93.069603 11063.532227 95.085106 1633.822144 96.08831 4949.565918 99.007431 25457.011719 99.043915 1281.682129 102.970093 4863.196289 103.053856 52065.601562 105.069664 1418.093262 107.048866 16607.34375 107.085365 1710.739258 108.088623 2871.438232 109.064262 4985.56543 110.068428 4286.728516 115.676315 1274.128662 117.054352 499925.15625 118.064224 1236.990234 120.080467 3520501.25 120.980415 5221.939941 121.064774 2430.974854 124.083229 1894.214355 125.986244 2369.357422 127.038635 162077.65625 131.048782 54384.546875 138.053925 1761.90625 143.996765 9563.292969 145.049133 74118.492188 148.075821 8578.244141 149.059357 45374.90625 150.099533 4534.477051 152.078766 1544.097412 161.060974 1785.409668 162.063324 13799.991211 162.090942 343857.75 163.059708 6513.099609 166.085892 826778.375 190.086365 6268.775879 191.090714 20074.21875 208.096115 18271.554688 208.135498 2826.154297 END IONS BEGIN IONS TITLE=CCMSLIB00016339169 PEPMASS=208.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0101) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339169 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339169 SCANS=764 77.038605 2426.232422 79.054344 2068.66626 80.049446 1861.564819 81.033539 2411.466797 81.069862 2174.655273 82.072609 1081.912964 83.049156 1849.13501 84.080925 5066.321777 84.959717 15010.12207 86.060371 1503.818481 89.038475 4671.578613 90.054733 11047.942383 90.84639 1401.356079 91.054047 23316.857422 93.069572 10103.961914 94.064903 1226.501465 95.048851 4618.755859 95.085487 15209.047852 96.088638 14087.574219 98.059746 7898.956543 99.044083 1407.711914 102.970039 5946.581543 103.053986 33619.199219 105.033257 7089.007324 105.069641 2671.111084 106.065155 2384.48877 106.072701 1392.993774 107.048927 13678.71582 107.085236 4728.09375 108.044205 4467.044922 108.088707 1402.037964 110.059792 2378.142578 111.0438 6327.881836 112.075432 23576.689453 113.078705 1998.48645 114.900192 1077.73999 117.033272 10070.500977 119.048759 1740.522217 119.084763 1608.799072 120.080521 2518517.0 121.064346 5250.323242 121.100693 2446.999268 122.059822 2027.546509 123.080284 7154.236328 124.039116 1242.04187 124.076317 2882.78833 124.083847 7674.537598 125.022827 2115.299561 125.986107 1454.764526 126.054787 33041.738281 126.578712 1148.863281 131.048843 39022.820312 132.044525 1728.935669 132.080429 1660.361694 133.052155 1136.17395 134.035629 1125.602783 134.059586 4956.754395 134.078842 1369.034302 134.095917 8344.730469 134.104813 1402.633057 135.043777 14992.048828 135.079681 1302.777344 135.116348 2294.638428 137.05954 4280.122559 138.054428 6211.847656 139.074585 1494.033569 140.070221 7006.552246 143.99649 2481.702148 145.028107 88993.234375 148.074677 9897.447266 148.12001 2749.020996 149.023468 3946.891602 149.059372 39266.003906 149.095657 4958.02002 150.026657 9477.439453 150.05455 39514.660156 150.099884 9179.356445 152.069931 1741.296265 162.05426 6156.687012 162.090973 255023.171875 163.03862 117522.375 163.074677 4328.275391 163.110641 1802.259277 163.122833 1653.423218 163.147568 1489.177002 164.069397 1197.065796 164.558914 1134.693726 165.090347 2129.491455 166.085968 605375.6875 167.070038 1902.423584 180.063858 3546.773926 180.102112 7106.581543 190.049606 2131.854492 190.08551 30721.589844 190.105255 2250.29126 190.121567 3614.50415 190.157806 2248.794678 191.069824 210467.53125 191.142883 6704.011719 208.062805 5820.618164 208.096436 124210.296875 208.111069 5063.387207 208.133957 24357.089844 208.168442 19050.326172 END IONS BEGIN IONS TITLE=CCMSLIB00016339170 PEPMASS=208.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0101) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339170 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339170 SCANS=765 77.038574 5497.347656 79.054276 7042.395508 80.049362 3413.59082 81.033455 51516.121094 81.069733 2008.131714 82.06485 3238.726807 83.049171 7637.327148 86.059998 11451.433594 89.016594 1420.28479 90.054726 134915.921875 91.054016 209857.984375 93.069534 20800.136719 94.028465 1626.376587 94.064774 2737.173096 95.048935 8908.764648 95.085609 1594.035889 96.044266 7982.368164 98.059814 43532.558594 99.043892 2480.429688 103.053864 103731.398438 103.060875 3392.563721 105.069901 7816.460449 106.065567 2395.276367 106.072968 2373.817139 107.048843 31315.416016 108.044174 7161.943359 108.080513 3553.994873 109.051888 3330.072021 109.06385 2238.92334 110.059624 6280.674316 111.043755 2440.335938 111.667122 1560.303345 112.039482 2020.606934 112.075806 12795.993164 113.078308 3375.194336 117.069321 1922.244507 118.064461 3351.898926 118.07325 1888.853516 119.072716 2190.873291 119.085106 2918.121826 120.080467 7207804.0 121.06443 9867.592773 122.059753 9270.930664 123.04393 16807.980469 123.080444 2820.29541 124.03904 42604.300781 124.075874 11400.587891 124.083115 1891.69165 126.054634 19724.822266 126.090981 7651.112793 130.064621 3304.474365 131.048828 126531.25 134.059601 10423.500977 134.068207 3211.515381 134.09523 11812.631836 135.079742 1737.362671 135.091522 2440.856201 136.075134 6715.59082 137.096085 2407.302246 138.054474 50523.304688 138.090744 7707.808105 140.069809 19238.134766 144.064758 1811.141235 144.080383 6879.01123 145.065094 2082.818604 146.059128 3396.506104 146.095016 2504.020752 147.068176 3402.887695 147.079941 1795.766968 148.075119 39356.214844 149.059372 98699.875 149.096039 1809.705566 149.10675 12188.112305 152.070267 37447.261719 152.106873 7096.018066 160.075699 2618.104248 161.094757 2921.481445 162.053101 13130.500977 162.090897 666586.5 163.038452 2724.023438 163.074554 10120.276367 163.122711 19057.369141 164.070129 8141.005859 164.106644 2085.446533 165.115158 3261.52417 166.085892 1518826.25 167.06987 2244.645264 172.075424 3353.834229 173.05925 2893.797607 175.062057 5391.329102 176.06897 1564.965088 177.054871 8643.446289 178.085526 6307.476562 180.0495 2766.830811 180.065323 9673.81543 180.101074 30310.685547 180.122025 3232.864014 180.136703 4222.108887 190.058441 4577.914551 190.085068 125918.03125 190.119705 18847.753906 191.068954 13038.925781 191.11731 46053.066406 206.128922 3280.489746 208.042374 9865.227539 208.06282 15302.228516 208.079132 20187.730469 208.09639 369995.4375 208.132553 187745.046875 208.146439 80511.023438 208.169617 46749.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016339171 PEPMASS=208.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0102) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339171 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339171 SCANS=766 56.965286 5188.587891 60.08139 1317.397827 63.357166 890.169495 72.827843 1040.609619 75.794167 953.81665 77.038605 1404.154541 84.959801 283076.8125 85.963776 1358.201904 90.05468 1138.784058 91.054199 2017.532593 93.069763 1581.998779 95.085571 5012.930176 102.970299 71873.78125 103.054024 9716.692383 107.049103 2707.258545 112.074753 1177.320068 119.08503 1308.570801 120.080803 854962.5 120.980759 35467.785156 121.084137 29644.339844 121.101143 1036.205688 123.080521 1682.91626 125.986198 42124.695312 131.049103 11705.205078 138.991653 4031.749023 143.996811 134431.890625 149.059662 25850.748047 149.096115 1911.995361 162.007431 17921.587891 162.0914 92164.414062 163.094604 4361.012207 163.109131 1245.651001 166.086365 211678.609375 167.013062 1679.703491 167.090271 8045.188477 167.689392 1102.261963 174.984802 1728.750488 176.348038 1007.623535 181.043076 1062.822632 182.502258 1006.766418 184.969269 16760.589844 190.086105 2365.486572 190.107178 1211.446167 203.938705 1911.960938 207.137924 1259.075073 208.096832 1730.01709 208.133484 16365.253906 208.956009 1195.340088 209.114807 1431.151489 220.34993 1179.320435 226.954849 1360.763184 END IONS BEGIN IONS TITLE=CCMSLIB00016339172 PEPMASS=208.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0102) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339172 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339172 SCANS=767 79.204033 0.0 79.204704 0.0 79.205368 0.0 84.076157 0.0 84.076889 0.0 84.077621 0.0 84.081276 2780.864014 84.08419 0.0 84.084923 0.0 84.085655 0.0 86.05632 0.0 86.057076 0.0 86.057838 0.0 86.060867 2475.110352 86.063866 0.0 86.064621 0.0 86.065384 0.0 90.752556 0.0 90.753372 0.0 90.754196 0.0 90.757477 1884.87915 90.76075 0.0 90.761574 0.0 90.76239 0.0 91.049324 0.0 91.050148 0.0 91.050972 0.0 91.054268 3132.412109 91.058319 0.0 91.059143 0.0 91.059967 0.0 103.048309 0.0 103.049301 0.0 103.050293 0.0 103.05426 3856.928223 103.059212 0.0 103.060204 0.0 103.061195 0.0 105.39254 0.0 105.39357 0.0 105.394592 0.0 105.398697 2333.764648 105.402794 0.0 105.403824 0.0 105.404846 0.0 107.041389 0.0 107.042442 0.0 107.043495 0.0 107.049797 10090.84375 107.055038 0.0 107.056084 0.0 107.057137 0.0 109.431648 0.0 109.432732 0.0 109.433823 0.0 109.438164 2098.577148 109.442497 0.0 109.443581 0.0 109.444672 0.0 111.385918 0.0 111.387032 0.0 111.388145 0.0 111.392609 2112.396484 111.397064 0.0 111.398178 0.0 111.399292 0.0 112.068108 0.0 112.069237 0.0 112.070358 0.0 112.075989 9327.743164 112.081581 0.0 112.08271 0.0 112.083832 0.0 117.670212 0.0 117.671425 0.0 117.672638 0.0 117.677475 1844.684204 117.682274 0.0 117.683487 0.0 117.684692 0.0 120.067162 0.0 120.068413 0.0 120.069656 0.0 120.080894 740879.8125 120.092094 0.0 120.093346 0.0 120.094597 0.0 120.09584 0.0 131.039169 0.0 131.040604 0.0 131.042023 0.0 131.049133 9178.445312 131.056 0.0 131.057419 0.0 131.058853 0.0 134.047897 0.0 134.049362 0.0 134.050842 0.0 134.059677 37012.265625 134.070206 0.0 134.071671 0.0 134.073151 0.0 135.032486 0.0 135.033966 0.0 135.035461 0.0 135.044388 13488.270508 135.051346 0.0 135.052841 0.0 135.054337 0.0 140.057419 0.0 140.05899 0.0 140.060562 0.0 140.062134 0.0 140.069992 28870.355469 140.081451 0.0 140.083023 0.0 140.084595 0.0 140.774399 0.0 140.775986 0.0 140.777573 0.0 140.783905 2060.890869 140.790314 0.0 140.791901 0.0 140.793472 0.0 141.821167 0.0 141.822769 0.0 141.824371 0.0 141.83078 2070.56958 141.837158 0.0 141.83876 0.0 141.840363 0.0 148.066147 0.0 148.067856 0.0 148.069565 0.0 148.076401 2782.183105 148.084595 0.0 148.086304 0.0 148.088013 0.0 149.046478 0.0 149.048203 0.0 149.049927 0.0 149.060287 15104.787109 149.069351 0.0 149.071075 0.0 149.0728 0.0 149.086609 0.0 149.088333 0.0 149.090057 0.0 149.091797 0.0 149.093521 0.0 149.095245 0.0 149.09697 0.0 149.107025 221597.15625 149.120819 0.0 149.122559 0.0 149.124283 0.0 149.126007 0.0 152.054932 0.0 152.056702 0.0 152.058487 0.0 152.060257 0.0 152.070938 66488.695312 152.088638 0.0 152.090424 0.0 152.092194 0.0 162.075058 0.0 162.077011 0.0 162.078964 0.0 162.090714 77636.632812 162.106796 0.0 162.108749 0.0 162.110703 0.0 164.0625 0.0 164.064484 0.0 164.066483 0.0 164.074448 3388.095947 164.082504 0.0 164.084503 0.0 164.086487 0.0 164.564041 0.0 164.56604 0.0 164.568039 0.0 164.57605 2359.481689 164.583618 0.0 164.585617 0.0 164.587631 0.0 166.067657 0.0 166.069687 0.0 166.071716 0.0 166.085922 207196.03125 166.103561 0.0 166.105606 0.0 166.107635 0.0 166.117783 0.0 166.119812 0.0 166.121841 0.0 166.134033 19437.375 166.147308 0.0 166.149338 0.0 166.151382 0.0 180.001282 0.0 180.003571 0.0 180.005859 0.0 180.01503 2363.236328 180.024185 0.0 180.026474 0.0 180.028778 0.0 180.833389 0.0 180.835693 0.0 180.838013 0.0 180.847229 2365.212891 180.856522 0.0 180.858826 0.0 180.86113 0.0 190.069458 0.0 190.071945 0.0 190.074432 0.0 190.086853 4735.035156 190.099289 0.0 190.101776 0.0 190.104263 0.0 190.116684 0.0 190.119171 0.0 190.121658 0.0 190.134094 3385.037842 190.144135 0.0 190.146622 0.0 190.149109 0.0 208.075439 0.0 208.078278 0.0 208.081131 0.0 208.098206 10366.438477 208.112411 0.0 208.11525 0.0 208.118103 0.0 208.120956 0.0 208.123795 0.0 208.143738 110432.710938 208.166565 0.0 208.169418 0.0 208.172272 0.0 208.17511 0.0 208.189362 13440.779297 208.206451 0.0 208.209305 0.0 208.212158 0.0 232.31926 0.0 232.322617 0.0 232.325974 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339173 PEPMASS=208.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0102) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339173 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339173 SCANS=768 50.959709 3053.384766 52.312195 3255.064453 56.926678 3026.44751 68.526764 3138.898682 83.577171 3246.94043 84.641884 3081.019531 84.960014 6843.354492 103.054298 4760.150391 120.080658 216430.890625 151.295166 3594.920654 154.964172 3442.663574 162.09079 27750.554688 166.08577 68729.625 181.710922 3545.650391 208.132294 5833.452637 209.466888 3783.934814 END IONS BEGIN IONS TITLE=CCMSLIB00016339174 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339174 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339174 SCANS=769 55.054638 3032.689941 56.965256 16737.914062 57.070435 1479.501587 59.049549 1901.867432 59.549995 1301.458496 60.044674 1625.504028 60.386105 1031.351685 67.054466 3097.482422 67.081039 1320.528687 68.049919 1306.814575 69.070122 22185.117188 70.065392 15885.181641 71.049377 1724.667236 72.044586 19794.388672 72.08094 8136.270996 79.054298 1809.049316 81.069855 4812.0625 81.074326 1328.23291 82.065178 2731.811035 83.048973 2095.014404 83.085876 2023.011353 84.044456 2207.133789 84.080833 25280.396484 84.959755 48775.164062 84.964806 2623.591309 85.02829 1713.259644 85.064819 1759.16687 86.059967 1322.036255 86.096466 24876.710938 87.044289 6243.160645 89.059769 2437.299072 90.846413 2582.716309 91.054047 7497.776855 93.06971 7676.633789 94.064934 5358.019043 95.04882 2456.732666 95.085434 6955.562988 97.064987 11516.998047 98.060211 2016.634277 102.97007 7504.625977 103.054047 20426.925781 104.594025 1471.186646 105.069458 1973.457275 106.065048 5315.54541 106.717278 1157.039673 107.048889 10116.916992 107.085457 5501.808594 109.101341 1758.583618 110.07122 2803.44458 112.075623 31157.017578 113.070961 29273.121094 114.05497 81495.375 114.06311 2650.842773 115.058594 9610.219727 116.070587 1963.764771 118.064827 2321.8479 119.068016 2295.415771 120.080711 2217614.75 120.980217 5231.298828 121.064751 25399.787109 121.075851 49535.96875 121.084015 88166.351562 121.101303 5828.525391 122.05999 1504.606567 123.080612 1816.05957 124.075623 1386.356567 124.112839 9182.089844 125.070702 7026.142578 125.986313 5262.223145 129.102295 3076.92334 130.065079 33358.105469 131.048965 34510.121094 131.068497 7112.106445 133.101135 1434.6875 134.059769 1508.118408 134.095947 3032.484619 135.116959 1827.153809 136.050186 1288.536743 136.074753 1489.394531 137.107376 2649.922607 138.091278 1680.211548 140.070404 10822.821289 143.001556 5827.379395 143.996719 13986.724609 144.565079 1724.074219 145.099899 1369.43335 146.059723 1854.580444 147.063187 2211.733643 148.075562 77561.835938 148.112198 2961.514404 149.059494 31736.117188 149.07048 156126.4375 149.095108 3999.185303 152.058167 9708.441406 152.623947 1658.166016 153.065994 1463.528931 153.138611 39308.667969 156.077438 2143.68457 161.012024 30086.615234 162.015366 3132.237061 162.091293 239236.828125 163.084137 3665.194336 163.094925 8023.453125 163.12326 5164.793457 164.070938 1864.354004 166.086212 540032.5625 167.09166 23251.960938 169.189545 1363.556885 174.984665 6459.769043 179.02272 7188.429688 179.117599 3234.512451 180.101425 6644.964355 181.097427 2311.808105 181.133621 14694.991211 183.054504 1410.772461 184.969131 27804.373047 185.048325 3035.488037 185.07338 1445.916748 185.928085 2073.44751 189.074936 2038.728638 189.126862 1404.809814 190.086365 13238.926758 191.081451 3088.022461 192.102371 1752.207153 194.115891 1475.293335 199.087112 5521.104492 203.023209 1861.250854 203.058441 2857.837646 203.938278 3127.25 207.112549 8339.949219 207.133423 1932.829468 208.09726 26677.359375 208.131699 2538.707275 208.169357 9248.28418 209.093002 40877.71875 209.12851 128143.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016339175 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339175 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339175 SCANS=770 79.203842 0.0 79.204514 0.0 79.205185 0.0 84.075958 0.0 84.076691 0.0 84.077423 0.0 84.081078 9367.707031 84.085464 0.0 84.086197 0.0 84.086922 0.0 84.955177 0.0 84.955917 0.0 84.956657 0.0 84.960373 4625.43457 84.964081 0.0 84.964828 0.0 84.965569 0.0 86.091721 0.0 86.092476 0.0 86.093231 0.0 86.097023 7229.616699 86.100784 0.0 86.10154 0.0 86.102295 0.0 91.049927 0.0 91.050751 0.0 91.051575 0.0 91.054871 1952.140747 91.058098 0.0 91.058922 0.0 91.059746 0.0 103.048065 0.0 103.049057 0.0 103.050049 0.0 103.055008 3812.337646 103.059959 0.0 103.060951 0.0 103.061943 0.0 105.027878 0.0 105.0289 0.0 105.029922 0.0 105.034004 2022.026611 105.038017 0.0 105.03904 0.0 105.040062 0.0 120.065681 0.0 120.066925 0.0 120.068176 0.0 120.080658 545213.25 120.093086 0.0 120.094337 0.0 120.095589 0.0 120.096832 0.0 125.978432 0.0 125.979774 0.0 125.981117 0.0 125.986481 2219.905518 125.991844 0.0 125.993187 0.0 125.99453 0.0 126.057602 0.0 126.058945 0.0 126.060287 0.0 126.065659 1834.623413 126.071014 0.0 126.072357 0.0 126.0737 0.0 128.097092 0.0 128.09848 0.0 128.099854 0.0 128.10672 8619.675781 128.114975 0.0 128.116348 0.0 128.117722 0.0 129.341019 0.0 129.342407 0.0 129.343811 0.0 129.34938 2162.598633 129.354965 0.0 129.356354 0.0 129.357758 0.0 130.07666 0.0 130.078064 0.0 130.079483 0.0 130.086517 3832.081055 130.093552 0.0 130.094955 0.0 130.096359 0.0 131.038864 0.0 131.040283 0.0 131.041702 0.0 131.048828 3883.913086 131.055954 0.0 131.057373 0.0 131.058792 0.0 140.057602 0.0 140.059174 0.0 140.060745 0.0 140.070175 15839.529297 140.079605 0.0 140.081177 0.0 140.082748 0.0 141.997223 0.0 141.998825 0.0 142.000427 0.0 142.006851 2289.909668 142.013245 0.0 142.014847 0.0 142.016449 0.0 147.101532 0.0 147.103226 0.0 147.104919 0.0 147.113388 3757.83667 147.120224 0.0 147.121902 0.0 147.123596 0.0 149.046555 0.0 149.048279 0.0 149.050003 0.0 149.060364 11152.249023 149.068649 0.0 149.070389 0.0 149.072113 0.0 149.092834 0.0 149.094559 0.0 149.096283 0.0 149.106644 38026.4375 149.11908 0.0 149.120804 0.0 149.122543 0.0 162.067261 0.0 162.069214 0.0 162.071182 0.0 162.07901 3631.848633 162.090836 55482.320312 162.104523 0.0 162.106476 0.0 162.108429 0.0 166.0616 0.0 166.063629 0.0 166.065659 0.0 166.067688 0.0 166.071747 4694.816406 166.085892 150766.546875 166.102203 0.0 166.104233 0.0 166.106262 0.0 166.120483 0.0 166.122513 0.0 166.124542 0.0 166.13266 2425.69458 166.1409 0.0 166.142929 0.0 166.144958 0.0 184.95491 0.0 184.957291 0.0 184.959686 0.0 184.969223 3370.608154 184.98114 0.0 184.983521 0.0 184.985916 0.0 190.069 0.0 190.071487 0.0 190.073975 0.0 190.086411 4600.361816 190.098892 0.0 190.101379 0.0 190.103867 0.0 201.349854 0.0 201.35257 0.0 201.355286 0.0 201.366119 2285.11792 201.376999 0.0 201.3797 0.0 201.382416 0.0 208.077789 0.0 208.080627 0.0 208.083481 0.0 208.097717 7742.290039 208.114304 0.0 208.117142 0.0 208.119995 0.0 208.125687 0.0 208.12854 0.0 208.131393 0.0 208.14563 14530.732422 208.159866 0.0 208.16272 0.0 208.165573 0.0 208.168427 0.0 232.321045 0.0 232.324417 0.0 232.327774 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339176 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339176 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339176 SCANS=771 52.048355 2064.80957 59.495125 1879.767822 84.081116 2471.592529 84.960403 2622.79834 88.017685 2096.161865 91.053993 3054.050781 93.069786 8932.295898 103.053947 34986.890625 107.049706 24532.367188 120.080551 1883018.25 121.02845 2516.347412 131.048798 23648.798828 134.059265 23311.796875 137.108078 11783.607422 138.110977 12774.139648 149.059952 20688.300781 162.054749 35434.011719 162.091965 134687.96875 162.105789 3224.92334 166.087112 321065.34375 166.101456 5158.144043 174.673782 2236.969238 185.070618 2568.245117 190.087494 3810.051758 208.061539 48065.96875 208.095871 12531.089844 208.132904 4929.76123 208.189865 31590.472656 208.20697 8018.797852 END IONS BEGIN IONS TITLE=CCMSLIB00016339177 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339177 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339177 SCANS=772 58.238068 4049.657715 62.445557 3427.21875 66.413712 3087.491211 84.880936 3804.106445 84.960297 5690.100586 88.563103 3426.523438 103.388947 3574.046143 120.080681 265260.53125 136.075577 3988.919434 162.090546 36018.40625 166.085831 73110.179688 183.555771 3492.494385 190.120865 5107.683105 208.132416 22301.025391 END IONS BEGIN IONS TITLE=CCMSLIB00016339178 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339178 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339178 SCANS=773 55.018185 4547.791992 55.054665 17571.789062 56.0499 1596.249512 56.965061 2299.533447 57.033852 2714.715088 57.070297 14685.746094 59.049526 38928.921875 60.052956 1253.655029 61.040009 15746.136719 65.372177 1056.526978 67.054543 12779.62207 69.033844 1743.813232 69.070068 9907.064453 70.006798 1041.14978 71.049461 1838.226929 73.064995 255608.21875 74.068329 23128.300781 74.096367 1263.624756 79.054344 5047.668457 79.616936 1023.070801 81.069939 6987.236816 83.048874 2372.936035 83.085617 23095.019531 83.929817 1257.395264 84.959854 6951.095703 85.028282 1834.917114 85.065002 9568.864258 88.952362 1304.583862 90.054855 18057.195312 91.054039 28677.478516 93.069939 7445.04541 95.049156 2312.17041 95.085457 53444.085938 96.088837 7004.883301 97.064949 1779.579346 98.986343 2524.027588 99.044067 2079.573242 99.080193 1134.667725 102.694916 1071.94812 103.0541 9986.677734 105.03344 9928.461914 105.069931 10785.196289 107.049057 10053.720703 107.085503 13872.390625 109.06472 4674.057617 109.101265 3003.432617 111.044197 1808.283325 111.080116 1434.519653 111.54026 1149.340942 113.059677 2260.445557 116.070335 4532.550293 116.996948 6579.438965 117.069656 10290.202148 119.049347 5467.496582 119.085304 18128.193359 120.080696 1192067.375 121.06469 2891.644531 121.07547 1958.990356 121.084061 40070.8125 121.101143 7999.080566 123.08033 25019.074219 123.116585 2085.791992 124.083984 2867.757812 125.059875 4823.104492 129.069672 1528.520264 131.049179 14894.180664 131.08522 9807.802734 131.106766 8582.255859 133.100983 8026.463867 134.096283 191077.1875 135.007858 4481.248047 135.080597 1998.52832 135.100189 1740.650757 135.116302 2891.07251 137.096283 9559.972656 142.018509 3171.94873 143.085434 2387.320557 143.997131 2129.020264 145.100906 6766.527832 147.043808 5452.849121 147.080444 9514.837891 147.116821 6215.930176 148.075195 4866.650879 148.120453 2246.352539 149.059723 18910.257812 149.096039 23384.978516 150.09964 1562.612427 151.111679 1458.434326 151.148468 1423.781982 152.070648 1992.339478 152.106827 13042.516602 153.139145 1627.272827 157.056122 1590.919067 158.51088 6727.092773 159.509613 1308.689819 161.096161 9892.262695 161.132584 7703.499512 162.091217 124330.4375 163.075577 2356.853027 163.094467 2325.054932 163.111557 5034.963379 165.091339 1938.812744 166.086151 275269.625 167.056992 1736.353271 167.090149 9427.115234 171.117111 1863.061157 173.096039 5452.026855 175.038879 6093.208008 179.069794 1876.41748 181.133652 1212.965088 184.05188 16982.035156 189.09201 5534.668457 189.126709 6109.177246 190.086487 6892.617188 191.070389 1344.491455 191.106339 9204.605469 191.143158 2790.880859 203.033951 18050.955078 207.065125 5440.467773 207.098404 2131.314941 207.115509 3671.46875 207.137985 11758.549805 207.154297 1054.999268 207.185852 2148.982178 208.09581 8619.550781 208.132431 4248.330078 208.148453 1794.016479 208.169113 25763.580078 209.112885 1674.036743 209.129028 6225.616211 221.044785 8214.863281 END IONS BEGIN IONS TITLE=CCMSLIB00016339179 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339179 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339179 SCANS=774 55.054741 2427.344727 56.049965 1799.201538 56.965244 18455.199219 57.033939 5344.319824 58.06559 1554.411255 64.397102 1172.374023 67.054649 1550.262329 69.070213 6301.317871 70.065514 13117.360352 71.049202 1701.613647 71.085747 32236.060547 71.406967 1200.74353 72.044594 1591.797241 72.080986 35877.179688 72.089241 2934.55127 73.174652 1217.162354 75.898666 1157.196289 77.038689 2501.890625 79.05439 2333.506836 80.04966 1599.839478 84.044868 2779.153809 84.080849 30663.117188 84.959709 51545.898438 86.096489 25227.121094 87.044128 9142.330078 88.075691 1337.975098 89.059547 2226.700928 90.846069 1626.068237 91.054054 13705.25293 93.069725 15214.552734 94.065224 2156.938477 95.049072 2679.956787 96.080452 1790.546753 97.076111 2413.616699 98.060089 1367.727295 100.075676 18481.289062 100.532265 1266.63208 102.970055 13803.84082 103.038795 8823.198242 103.054199 31351.640625 103.076042 1404.439453 105.069962 6170.759277 106.065392 1800.928101 106.072731 1359.923584 107.048996 13316.65332 107.085869 1674.134399 108.080971 1474.351074 110.06012 2030.035034 110.07132 6725.29541 112.075729 17652.732422 112.086639 1449.763672 112.112198 2881.516113 114.037064 1689.187256 114.09124 2733.795166 116.070534 2008.480103 117.069633 1439.648682 120.080696 3216821.5 120.98082 5636.771973 121.064751 104875.421875 121.08403 128001.28125 122.060066 1902.066528 122.067398 4223.755859 122.083633 1291.088257 122.096191 1422.321167 123.091393 1791.312866 124.046356 2265.736084 124.075562 11193.103516 124.11219 1950.370361 125.985962 7351.152344 126.09127 2652.4375 129.10199 7667.395508 130.064819 2290.268555 130.086334 2020.807007 131.049026 45085.535156 134.06015 1416.504517 134.096283 7821.700684 136.074997 1556.400391 137.107285 209284.890625 138.091187 9052.016602 138.110733 28697.443359 140.070084 6210.746094 143.001617 1790.120239 143.996765 17701.921875 146.060623 1737.123779 148.075623 13243.365234 148.111771 2210.796875 149.01178 1579.546265 149.023254 2779.277344 149.059647 42975.609375 150.054703 2276.516846 150.606842 1914.053833 152.081757 2574.292969 152.094025 2349.450439 153.102325 3206.018311 154.543976 2290.29541 156.076385 10336.957031 161.012054 15750.398438 162.054703 8394.462891 162.091309 355318.625 163.095459 16555.816406 164.070587 6737.349121 164.106689 3377.698975 165.044998 3332.930908 166.049454 15826.631836 166.086258 751687.625 167.041061 2214.823975 167.089966 26728.269531 170.06015 5115.283203 172.076096 1584.551147 174.035736 1584.786011 174.049683 5811.992676 174.98407 9663.214844 175.118958 1948.291992 178.619736 2406.533447 179.022552 2920.85376 180.064972 1885.682373 180.102371 5024.21875 183.054688 5894.100098 184.969376 35825.199219 185.01091 1477.161499 185.048401 1942.529663 188.046448 8808.955078 188.537567 1839.197632 189.13472 6620.075195 190.086136 28938.318359 190.122391 5503.135254 191.11821 2139.746338 192.101822 2229.737061 196.56041 1855.020996 197.053345 2114.699463 203.058243 1720.805908 203.937866 9279.394531 207.149597 6934.130371 207.185501 176493.53125 208.096771 31285.867188 208.131729 15525.904297 208.189026 65714.703125 208.942993 2461.185303 209.129532 12020.619141 209.164764 6316.106934 217.133347 1941.582397 226.953873 4942.228516 END IONS BEGIN IONS TITLE=CCMSLIB00016339180 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339180 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339180 SCANS=775 55.018669 1209.768799 55.055016 4516.46875 56.050163 1620.438965 56.965672 1283.365845 57.034225 1258.823853 57.070309 1088.072144 58.065746 1133.918091 60.044952 1070.334473 67.054985 5532.506836 69.070137 7506.753418 70.061836 1859.77002 70.065331 17960.105469 71.049683 1242.182251 72.080948 10473.452148 79.050812 954.190613 79.055099 4371.072754 80.050156 2349.843994 81.034325 3813.452148 81.066467 917.66925 81.070702 5003.556641 83.086281 1588.741821 84.045059 1313.794189 84.080788 25056.568359 85.028976 2253.589844 85.065399 1030.595459 86.09642 25740.582031 90.055481 3611.229004 91.054199 10278.011719 93.07074 8230.81543 94.065788 1554.334839 95.049911 4246.423828 95.086296 6377.181152 96.081383 1262.665039 97.065315 1406.862793 98.097412 1027.925781 101.108505 1071.837769 103.055168 5100.270996 105.071022 5812.624512 106.042244 1557.965088 107.049286 6790.806641 107.086769 4393.914062 109.029221 3571.210938 109.066132 1726.650146 109.102112 1474.38855 110.071274 11487.464844 111.044762 1560.276489 111.321182 955.499878 112.08783 1138.962524 116.072121 5635.770996 117.070755 1443.118408 118.066292 5390.279297 119.08696 5930.146484 120.080833 475228.6875 121.06633 6221.544434 121.084244 50903.644531 121.102608 8629.083008 123.081154 2930.237305 123.117905 1140.6875 124.075836 32504.574219 129.103882 10201.433594 130.087433 4188.001465 131.049103 7349.321777 131.087189 5663.027344 133.064758 970.240479 133.102585 4109.61084 134.097656 962.442322 135.081833 1869.024292 135.118301 2087.021729 136.077042 1893.368652 137.048798 1070.285034 137.09761 1268.0448 137.108246 1279.00354 138.056549 994.729736 138.06752 1328.94043 138.092392 1259.3927 139.201187 933.827881 145.103165 9493.263672 147.082596 4740.240723 147.117538 4158.374023 148.076843 2199.649902 148.1138 5887.660156 149.059937 16719.833984 149.0979 6494.100098 150.056458 6299.250488 150.065842 3504.737793 152.071487 1184.663086 153.092361 1763.057983 155.085983 1301.099976 156.078506 2043.283447 161.0979 5176.258301 162.054718 9722.830078 162.093338 50710.445312 163.076752 3701.40332 163.096985 5927.337402 163.114014 8679.130859 164.070419 41141.488281 164.106857 20705.685547 165.092255 1686.400024 166.066452 4144.004395 166.086197 106418.632812 167.071732 1696.513306 167.090347 13725.618164 173.098434 4617.521973 173.133728 1197.577393 177.056824 1998.2146 180.066467 1243.779541 189.093399 2398.17334 190.052338 1271.002319 190.089325 5438.223633 191.071884 1387.838745 191.106583 13416.697266 192.067276 1732.557007 192.104813 21728.175781 207.117981 1661.005127 208.100494 4386.695312 208.136185 5013.572266 209.082748 4015.201172 209.099945 2433.02124 209.132935 8841.587891 210.079315 6195.132812 210.115463 15519.441406 210.132874 1676.181152 END IONS BEGIN IONS TITLE=CCMSLIB00016339181 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339181 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339181 SCANS=776 55.054703 15329.895508 56.049923 2073.175781 56.965187 36190.039062 57.033989 2214.554932 57.070438 1595.929565 58.065624 2175.468994 59.049561 2114.424805 60.957874 1664.591064 66.596848 1151.209351 67.054672 5036.620117 69.033798 5783.036621 69.070152 11234.980469 70.065369 13250.616211 71.049324 5227.932129 72.080956 17252.935547 72.777557 1259.065918 73.065094 1869.620117 74.096527 2478.230713 76.076218 1380.164917 77.038681 1677.742188 79.054207 7227.236328 80.049507 1725.798584 81.033562 1652.171875 81.069954 2600.397461 82.064865 1823.384399 83.049187 6368.905273 83.08567 2319.188477 84.044258 1709.303223 84.080788 34238.683594 84.192268 2593.789062 84.959724 127342.398438 85.064949 2411.785645 86.09655 29253.585938 87.044144 2958.74707 89.059677 1996.642578 90.054871 1581.342285 91.05423 12511.311523 93.069824 12805.066406 93.574379 1284.794922 93.58062 1130.712402 94.065079 2447.918945 95.049103 2955.683105 95.085495 7792.971191 97.064568 2626.661377 98.096283 5267.188965 98.975159 2797.514648 100.075569 8010.773926 101.059669 11895.871094 102.970062 20765.117188 103.053993 21231.345703 105.069931 14697.151367 107.049126 18560.675781 107.085312 6775.282227 108.044479 16526.931641 109.064125 1426.519653 109.101204 3261.139404 110.059807 1548.87146 110.071068 3269.538818 111.043968 2453.023193 112.07563 19539.916016 112.112198 2841.365967 116.001213 1659.310791 116.985229 1446.534668 117.038658 1805.124146 117.070343 1321.791382 118.065483 1515.009399 120.080719 2160410.75 120.953186 1686.728027 120.980675 8179.259766 121.064796 54330.722656 121.084038 91278.390625 121.101173 5325.893555 122.059952 5453.983887 122.067642 3257.179199 123.044464 2342.753174 123.080276 6443.290039 124.075218 1951.451904 125.096176 1762.487915 125.986076 19377.255859 126.043541 1884.329468 129.102097 12220.290039 130.06543 2323.33374 130.086792 1384.522827 131.049026 31062.314453 131.085464 6122.398926 133.06485 1779.059326 134.030533 1635.509644 134.096176 8624.265625 135.079895 1978.858032 139.005875 1871.002319 139.051346 2409.063721 140.070847 5474.009277 142.027771 1433.318237 143.00148 3319.324707 143.996689 38396.914062 144.00766 1435.101685 144.114761 1339.773926 145.054718 1397.952637 145.064758 11394.870117 145.100677 3239.36499 147.080795 3098.451172 147.117096 1838.291504 148.075302 10293.282227 148.11171 6490.398438 149.023102 5328.072754 149.059647 40009.976562 149.095627 12884.71875 150.091614 6139.575195 150.12709 2410.681885 151.062744 1489.056763 151.111557 2188.499756 156.076721 6757.645508 156.974426 16935.611328 158.007111 8255.53418 158.989395 2686.463379 161.012527 11477.03418 161.070847 2330.882568 161.10849 1514.731445 162.006989 2836.926758 162.091309 241396.234375 163.027512 1947.812012 163.075195 5320.617676 163.094635 8079.975586 163.110428 1369.480957 163.123123 7792.615234 163.572937 6110.622559 163.962936 2979.611328 164.074783 1446.027832 166.086227 498332.4375 166.958557 5819.984375 167.089951 24053.345703 167.103745 2338.913818 172.075317 1601.955322 172.5784 2774.759277 173.080276 2009.228027 174.984833 203067.46875 175.076111 2905.075195 175.11972 2388.741699 175.984955 8781.599609 176.989792 1886.22998 179.521576 2745.293701 180.102188 14217.969727 180.838791 1361.228149 184.969177 821480.75 185.927689 3207.449707 185.969101 35271.238281 186.123901 1947.847778 187.051285 11128.518555 188.069183 2571.140625 188.526794 2970.943604 190.086395 15983.039062 190.104599 2567.276855 190.1586 5595.583984 191.070389 8523.207031 191.088806 1357.098267 191.105698 3163.89209 194.016754 10116.486328 194.116348 1601.852661 196.056244 6645.26416 197.900208 1565.270874 202.97966 12871.458984 203.022507 7295.364746 203.057999 2723.631592 203.937805 10121.037109 205.016235 2050.373779 205.063202 1789.639893 207.097824 2787.621826 207.114151 3145.995605 207.152252 1673.378174 207.985046 19644.689453 208.057724 2610.499268 208.096542 29538.292969 208.11441 2518.536865 208.132507 20842.900391 208.168243 11445.074219 208.941879 2044.441772 209.03894 21305.478516 209.079041 1350.469727 209.113556 25316.269531 209.133072 2054.815186 209.165359 21444.583984 217.972641 1976.308716 223.028412 13793.757812 226.954453 2605.914795 227.02095 6039.818359 END IONS BEGIN IONS TITLE=CCMSLIB00016339182 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339182 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339182 SCANS=777 79.05706 110.0 80.047707 84.0 91.054832 157.0 93.069321 328.0 95.049744 95.0 103.054077 3176.0 104.057587 239.0 105.044174 147.0 107.050476 417.0 109.079117 104.0 118.066505 131.0 120.08065 23007.0 121.082787 1648.0 122.085846 236.0 131.048737 227.0 132.069031 82.0 133.075836 150.0 134.084518 428.0 135.091843 2033.0 136.097504 721.0 137.107208 848.0 138.111572 111.0 145.074768 180.0 146.082886 979.0 147.086807 268.0 148.073547 76.0 148.097534 202.0 149.062271 230.0 149.1073 3913.0 150.114502 2916.0 151.121521 431.0 153.102081 82.0 161.107239 11946.0 162.110367 1434.0 163.088135 198.0 163.12236 749.0 164.08403 80.0 164.128906 121.0 166.085724 325.0 173.108246 198.0 177.10321 166.0 178.109375 652.0 179.118576 618.0 191.118515 226.0 209.129929 1096.0 210.12912 334.0 211.134338 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339183 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339183 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339183 SCANS=778 70.065735 11637.733398 71.04982 6513.867676 71.086266 3448.017822 72.045052 5498.38916 74.060661 65527.46875 74.064545 6106.276367 74.097122 7928.520508 75.77507 2829.27002 76.044174 3111.236084 77.039391 11324.657227 79.054779 70577.023438 79.323997 3557.151855 80.050095 8077.87793 80.058144 3999.514648 81.034058 4921.394043 81.070435 82858.101562 82.065697 8190.730957 82.073715 5813.302734 83.013283 57101.835938 83.049889 9416.003906 83.085938 4801.392578 84.044991 6540.329102 84.081375 35332.277344 85.028877 13810.516602 86.060776 23059.029297 90.055405 12780.21875 91.05468 113499.601562 92.058411 5439.681641 93.070297 178726.890625 94.065559 23572.078125 94.073586 7800.812988 95.049599 116312.726562 95.085976 144039.75 96.0448 10856.235352 96.08139 10048.790039 96.089279 5553.95459 97.065186 13750.447266 98.06044 13419.557617 100.039742 116280.40625 101.005989 3314.072754 103.05455 211424.046875 105.070259 478685.0 106.065575 11413.126953 106.072617 6418.846191 107.049522 63798.960938 107.085892 569394.8125 108.081383 7159.463379 109.052658 4310.804688 109.064911 42359.34375 109.101662 52181.191406 110.060516 25955.164062 110.096329 6054.443848 111.044159 7347.36377 111.080086 4946.182617 112.03997 8903.212891 112.076012 213090.21875 113.033775 4429.340332 115.054626 3437.078613 117.070107 37130.117188 118.065262 9428.84082 119.016281 43474.503906 119.085777 164132.109375 120.080986 7563083.0 120.903694 3827.353271 121.065125 48852.597656 121.084343 10189.486328 121.101303 363912.5 122.060043 7978.006836 122.09687 35701.992188 122.10453 7746.704102 123.044395 6780.849609 123.080597 11382.289062 123.116852 6255.001465 124.039993 5527.263184 124.076187 26608.244141 124.112183 12814.543945 126.055344 8493.958984 128.062134 3843.881592 129.069763 9329.938477 130.029129 22861.195312 130.065308 4340.956543 130.068466 4799.113281 130.077576 40377.332031 131.049225 119662.265625 131.085297 17921.777344 132.08046 5892.645508 133.064789 7795.257812 133.100784 20591.703125 134.060272 20289.478516 134.096268 28770.720703 134.104752 6050.432617 135.080475 74097.65625 135.116821 365819.84375 136.075409 6247.370117 137.096115 7398.020508 137.132507 95435.515625 138.054062 17567.404297 138.090836 16694.941406 138.127518 8303.223633 141.029327 5164.12207 143.085403 12662.80957 145.10112 355613.875 146.059814 7942.547363 147.067642 7146.127441 147.080505 8851.716797 147.116745 50411.230469 148.075195 30747.277344 148.110138 5462.939453 148.12117 16501.986328 149.05957 106250.445312 149.096024 71338.171875 149.106812 3287.116211 151.075302 7219.901367 152.070465 42174.359375 152.106964 20957.853516 152.144318 4354.852051 158.072174 4386.764648 162.055023 85096.921875 162.091263 600234.4375 162.127594 566777.6875 163.075165 8907.092773 163.111679 427587.90625 164.069199 3570.422119 164.106827 7658.002441 165.07756 4536.980957 165.09108 16256.166992 165.12619 5169.441895 166.086212 1340588.0 167.106155 7419.46582 167.118286 6669.415527 173.096298 61388.859375 176.070679 5185.099609 180.102585 20598.34375 180.12326 4755.662109 180.138092 87390.375 185.070938 14425.041016 190.049652 11282.871094 190.08577 30808.900391 190.122192 161283.375 190.167252 4552.356934 191.037308 10891.421875 191.106537 348694.46875 193.017899 5426.854004 208.041672 21459.361328 208.061401 13170.771484 208.097382 65359.550781 208.133072 502074.71875 208.169876 44776.492188 209.116943 9077.775391 END IONS BEGIN IONS TITLE=CCMSLIB00016339184 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339184 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339184 SCANS=779 70.065773 6039.377441 71.049881 2546.661621 71.086403 2711.795166 72.045158 3573.397949 74.0606 49917.710938 74.097023 6575.198242 77.039368 9006.074219 79.054718 52540.894531 80.050064 6322.535156 81.034225 9955.65625 81.070389 61706.460938 82.037392 7013.277344 82.065674 7322.032715 83.013245 43621.832031 83.018402 2211.989014 83.049706 8980.667969 83.060966 3875.130127 83.085846 3762.343506 84.044754 5632.534668 84.081375 22930.316406 84.960419 3961.171631 85.028908 16923.548828 86.060616 13831.789062 90.055344 8442.607422 91.054619 81585.414062 92.049667 3242.192139 92.058083 3838.061279 93.070251 140776.34375 94.028885 3232.8396 94.065575 17569.898438 94.073586 3137.070557 95.01326 2194.737793 95.043304 4256.550293 95.049484 89948.585938 95.085846 106491.984375 95.091995 5168.025391 96.044899 6636.251465 96.08107 6486.565918 96.089172 6499.813477 97.064949 3879.6604 98.060486 6439.623535 100.039635 87968.46875 100.076012 2084.825684 103.054482 133126.109375 105.034302 5325.57373 105.070122 516182.09375 106.065544 9186.296875 106.07267 4218.522461 107.049416 40579.355469 107.060677 41645.375 107.085739 443009.25 108.04438 6885.211426 108.081062 7241.024902 108.088989 6850.374512 109.028557 8961.581055 109.052475 2960.584473 109.064774 23456.232422 109.101471 40118.792969 110.031609 10543.84668 110.060234 19647.171875 110.096489 3608.700195 111.055954 2417.393311 111.080055 4215.061035 112.039703 7926.47168 112.075882 165778.71875 115.055153 3085.473633 115.964622 2310.061523 117.057617 3217.875977 117.069885 33754.472656 118.065392 6798.737305 119.085632 114315.898438 120.080826 5205816.5 121.064857 54428.128906 121.083954 14480.170898 121.101143 287986.28125 122.060158 9307.900391 122.096428 44318.832031 122.104622 15200.796875 123.080582 7539.746094 124.039543 4053.42627 124.076012 20480.363281 124.084251 3192.500732 124.11203 6115.922852 125.022484 3078.707764 125.070732 5140.391113 126.055351 5131.413086 128.061966 3493.587646 129.069519 4833.490234 130.02948 3936.249512 130.06517 5950.89209 130.077576 29642.736328 131.049072 84985.195312 131.084732 12749.419922 132.080276 3873.034912 133.064743 6094.322754 133.100571 11057.347656 134.060059 11328.214844 134.096024 34304.46875 134.103836 2415.573486 135.043686 3191.978271 135.080338 52369.546875 135.116669 263890.15625 136.074722 3900.484375 136.111771 5877.308594 137.085953 2392.755859 137.096085 8440.838867 137.107452 6941.913574 137.132355 69281.171875 138.054749 16210.256836 138.091125 29160.130859 138.110321 26242.957031 139.073212 3034.46167 139.094635 25649.630859 140.070358 7558.878418 143.085114 11276.266602 144.080933 6649.696777 145.100967 269810.25 146.059631 4557.519531 146.095779 4964.246094 147.068893 4045.560791 147.080368 7188.310059 147.090912 3610.2771 147.104645 3879.00293 147.116501 27304.640625 148.075439 35089.921875 148.085968 3967.801514 148.11055 15284.982422 148.121948 2711.354492 149.059464 76194.1875 149.070877 22014.681641 149.095932 52790.046875 149.106796 4246.280762 150.100082 3082.973877 151.074722 3102.565918 152.052765 4330.442383 152.070389 19190.791016 152.106812 23432.025391 160.075546 2744.096924 162.036697 3795.492676 162.054276 7456.087891 162.09111 426995.8125 162.127441 741075.0 163.11145 321739.78125 163.12178 12158.294922 164.01712 2495.730225 164.089813 2325.20752 164.106476 5137.518066 165.091095 11156.81543 165.101929 14192.255859 166.086029 888190.0625 166.107132 56925.917969 166.122574 23205.353516 167.059052 4314.927734 167.117538 9014.756836 172.075577 5548.915039 173.09584 40943.15625 178.086411 17932.927734 178.122467 4834.804199 179.117416 7191.083008 180.048203 13665.202148 180.065674 2105.435791 180.08049 6467.499023 180.101913 17053.238281 180.120728 71349.0625 180.137909 50514.003906 180.152451 4378.02002 185.070572 6239.457031 190.033325 2792.289551 190.049957 7334.746582 190.085938 95838.984375 190.105408 11716.182617 190.121902 148815.6875 190.166672 5709.161621 191.106308 240505.953125 208.042145 31293.488281 208.062714 9687.361328 208.096741 115425.257812 208.116669 16858.494141 208.132523 344745.875 208.172028 10515.163086 209.116364 6381.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016339185 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339185 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339185 SCANS=780 71.049973 1235.339233 74.060608 9738.634766 74.097069 3996.158691 76.718887 1288.640747 77.038841 6456.710449 79.05468 22148.8125 80.050087 1353.83313 81.070457 11817.291016 83.013245 10345.051758 83.145195 1296.968262 84.081474 4121.663086 84.96019 51187.390625 85.029007 3084.134277 86.060715 3753.776123 90.055321 7205.379395 91.054649 28890.667969 91.059738 1948.771606 92.499588 1547.703491 93.070267 38975.09375 94.065681 4599.698242 94.073456 2273.983643 95.049545 24267.328125 95.085846 23098.988281 100.039825 20594.154297 102.970497 16603.230469 103.054489 97008.257812 105.070175 471064.625 106.066124 2402.180664 106.074181 1432.284546 107.049278 25535.435547 107.085808 96574.53125 108.089317 1383.108032 109.065208 3736.240234 109.101776 9284.693359 110.060631 1604.015137 110.06868 1300.634644 112.076035 31234.070312 112.083717 2332.042969 115.964752 1826.21936 117.069725 7809.628906 118.065109 2556.921387 119.049072 1730.852173 119.085678 27248.449219 120.080917 3420725.75 120.980629 8200.175781 121.065125 12554.989258 121.084442 7902.503418 121.101234 58900.675781 122.060226 2162.563721 122.096687 24291.292969 122.104607 1857.666382 123.080566 3072.114014 124.075737 3304.307373 125.986298 5565.883789 127.072716 3749.524658 130.064865 2648.926514 130.077332 6212.041992 131.049133 49871.730469 131.085556 4012.443604 133.064987 1894.157349 133.100922 3608.325195 134.060226 2914.85083 134.096146 3640.087402 134.971695 1738.279907 135.080078 14965.479492 135.11673 54381.902344 137.132568 14398.251953 138.054337 1968.000732 138.0905 3020.093506 138.991241 2071.141357 139.072769 9883.614258 143.085266 3159.345947 143.996857 17277.904297 145.101059 61068.476562 146.096054 2016.311768 147.116989 9097.367188 148.075439 9496.183594 149.059586 46158.152344 149.095886 10692.396484 152.070389 5493.669434 152.107742 2490.9021 162.091278 248048.53125 162.127563 716323.1875 163.111603 66304.421875 165.091431 2409.979248 166.086136 566473.875 167.068085 1442.677856 167.118027 1442.516235 173.096619 10675.970703 176.070053 1685.390015 180.101318 3647.909668 180.137939 11988.556641 190.032013 1208.682983 190.08577 10137.350586 190.122421 79419.765625 191.106461 59492.703125 191.121414 1102.331055 194.044281 4206.85791 208.042526 2517.222412 208.066177 5273.259277 208.096634 13403.731445 208.114548 3425.54248 208.13266 98726.46875 209.117325 2387.029297 END IONS BEGIN IONS TITLE=CCMSLIB00016339186 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339186 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339186 SCANS=781 52.135868 3394.303711 53.665096 3034.322021 54.127686 2877.0 63.289814 3423.209961 65.142731 2976.879639 69.515198 3094.446533 76.634674 3599.883545 84.960098 8480.884766 91.571548 3423.6875 98.168442 3676.553467 102.993042 3320.886963 120.080605 266783.0 131.04863 3504.048584 136.07547 8681.358398 143.996841 3489.837646 162.006226 4139.983887 162.090607 32864.324219 166.073059 2823.878418 166.085571 81546.945312 190.122253 8774.233398 208.132004 38158.90625 218.186325 4134.708984 END IONS BEGIN IONS TITLE=CCMSLIB00016339187 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339187 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339187 SCANS=782 53.805904 2921.741943 55.564487 3715.147949 55.965237 3408.597412 60.075733 2697.568848 74.643822 3397.818604 79.197876 3162.715088 84.960144 14511.421875 107.049347 7899.971191 120.080658 239564.96875 145.661545 3731.280273 162.090561 33619.597656 166.085678 69782.78125 190.086578 3972.51416 208.133087 6074.111328 END IONS BEGIN IONS TITLE=CCMSLIB00016339188 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339188 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339188 SCANS=783 70.065796 2202.392578 70.690651 1131.522583 74.060616 20092.146484 74.097008 2806.117676 77.039337 3816.381348 79.054733 20075.087891 80.050194 4094.09375 81.034149 3379.766357 81.07045 17045.935547 82.065735 2120.970947 82.073929 1424.995483 83.013489 4733.546875 83.049988 2830.383057 84.081421 9232.859375 84.960297 9528.03125 85.029213 3391.734131 86.060646 4771.837402 88.112823 1288.044312 90.055344 16132.688477 91.05468 50392.144531 91.060493 1587.184082 92.058151 3109.434082 93.070305 54863.378906 93.076302 1991.505737 94.065559 12662.894531 94.073219 1661.331787 95.013374 1435.24939 95.04953 35354.699219 95.085907 37819.34375 95.092102 1288.751099 96.045158 2542.121582 96.052582 1439.313721 96.088493 1482.795898 97.028793 1335.207153 97.065056 1952.809937 98.060379 1446.556396 98.069138 1445.722412 100.039886 11940.424805 101.06002 4707.57959 102.970596 2329.122803 103.054543 65112.421875 105.03389 1715.231689 105.064476 1899.398926 105.07019 165011.953125 106.065567 5022.778809 106.0737 6388.062988 107.0494 19710.537109 107.085815 172593.640625 108.044739 3870.590332 108.052078 1690.484741 108.081078 3492.656006 108.088661 2166.108398 109.064957 7304.208984 109.101685 8008.51123 110.060249 3849.770508 110.104179 1647.438232 112.039803 23770.541016 112.069641 914.373169 112.075958 73467.460938 112.08223 2134.54541 113.083008 1210.307007 115.054787 2052.206055 117.057945 1522.580933 117.069862 7919.858398 118.065262 4165.91748 119.049179 2680.016357 119.06073 2456.076172 119.073151 1613.547729 119.085716 34368.621094 120.043198 2078.39624 120.052414 4784.631836 120.057999 4609.07666 120.062981 17625.279297 120.066589 15144.788086 120.08091 2378055.5 120.095108 8280.499023 120.098999 16751.738281 120.104057 5228.844238 120.109039 3019.279297 120.115204 3326.315674 120.980324 2208.764648 121.029182 1591.167603 121.065086 15869.34375 121.08432 4654.699707 121.091866 1583.787476 121.101196 94384.921875 122.059982 3601.945557 122.068024 2065.572266 122.096466 13226.330078 122.104584 7024.848633 123.080627 4352.796875 124.039383 2712.162842 124.076256 7392.170898 124.083687 1983.50647 124.112549 1777.040039 124.549683 1229.233398 125.005524 3472.393799 125.059128 1320.760376 125.095894 1649.547363 126.055641 1699.341431 130.065155 3541.604492 130.077744 4794.484375 131.049179 38343.972656 131.059265 1935.61145 131.085388 6344.789551 132.080872 2999.665039 133.064926 3274.237061 133.100937 3583.730957 134.059875 8525.258789 134.068665 4653.565918 134.096069 20385.857422 134.104858 3949.126953 135.080368 21569.507812 135.116776 97404.320312 135.124649 1932.543823 136.038559 1559.205444 136.075394 4302.773438 136.084702 1702.486206 136.111221 2540.774658 137.023132 15771.966797 137.095718 3127.399658 137.121735 1285.571289 137.132507 23382.544922 138.054489 3228.441895 138.063919 1899.953735 138.090881 9880.902344 138.126938 1765.093018 139.074463 2333.882324 140.069992 3235.13916 143.085693 2729.418213 143.996704 3785.238281 144.080292 2060.288818 145.101059 54676.707031 146.059662 2389.312012 146.095993 1599.570557 147.10611 1776.914551 147.116577 9192.322266 148.047974 2590.067139 148.075027 16474.082031 148.084274 2072.366943 148.110443 6785.492676 148.121872 2079.927979 149.059601 38599.9375 149.09584 14777.158203 149.133759 1493.645752 150.100281 2904.348877 152.016098 2732.108887 152.052841 2483.345459 152.069977 8079.629883 152.106888 8584.482422 152.143311 2622.586426 162.037766 1638.02478 162.054352 4775.163086 162.065292 1300.416748 162.067841 1765.00354 162.091187 166418.4375 162.112747 2830.5271 162.127518 180381.40625 163.074234 1698.478027 163.090927 1559.81543 163.111588 84009.8125 163.122711 3831.841064 164.069611 2232.730225 165.090881 1190.438721 166.086166 375925.0 166.097885 6226.075684 166.108231 2642.716309 166.122223 17627.203125 167.068985 4277.737793 172.074326 1761.34314 173.096146 12895.783203 176.069946 3184.751221 178.032089 2748.288086 180.04837 14332.892578 180.063843 1807.906738 180.075699 1979.452637 180.101654 28155.148438 180.117828 1570.362427 180.137131 10625.288086 190.031479 3287.855957 190.04657 1561.826904 190.056793 4384.687988 190.085831 23234.705078 190.121796 32153.986328 190.166245 2712.585449 191.106171 36665.578125 208.024307 2199.186523 208.04158 13136.066406 208.066711 27246.423828 208.095993 61661.230469 208.131836 77438.523438 208.169601 4352.826172 209.116287 3427.988037 226.015442 4337.720703 227.263184 1225.325073 END IONS BEGIN IONS TITLE=CCMSLIB00016339189 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339189 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339189 SCANS=784 55.006409 2850.974609 55.054398 3836.097656 56.964947 6771.696289 57.06992 4845.170898 58.065285 2809.000488 59.049213 4905.010254 68.81102 9046.873047 69.069794 2674.385986 73.064697 23590.693359 74.067955 3268.171143 79.054115 6120.384766 84.959595 91390.304688 86.060219 2349.435547 89.059601 9132.868164 90.063171 6797.654297 91.054153 11552.295898 93.069893 16503.986328 99.449768 2418.872803 101.059601 13212.09082 102.97023 19578.3125 103.054237 29781.347656 105.032631 2667.443359 105.056633 2245.106201 105.069824 49282.929688 107.048988 3224.048096 107.084785 2421.896484 109.065117 3128.712646 119.048965 6900.78418 120.080597 868643.125 120.980659 8805.40625 121.064659 26971.228516 123.055298 5490.753906 125.986168 10450.75293 130.064804 7749.323242 131.04892 13413.291016 134.105118 2727.967041 135.043579 6353.802246 136.075043 2820.071045 143.996674 29457.095703 146.059692 4410.961426 148.075592 214632.34375 162.007416 5608.360352 163.075455 9556.84668 163.111404 7720.921875 166.085983 4331.898926 166.578506 2766.430908 167.012665 4207.886719 174.98465 3965.442139 176.069992 9312.892578 180.101425 57730.375 184.969162 11282.004883 206.34404 2531.478027 208.052078 5568.119629 208.093597 17337.074219 208.113022 35892.394531 208.133423 21402.412109 208.155319 27312.826172 208.172653 20564.904297 END IONS BEGIN IONS TITLE=CCMSLIB00016339190 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339190 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339190 SCANS=785 51.83432 2944.311768 57.389896 2887.190186 63.282852 2774.126709 75.448212 3284.664551 81.633537 3249.722168 84.960205 12881.600586 87.137398 3291.054199 102.970718 3539.790527 120.080833 203797.484375 135.440247 3994.39624 136.075592 5864.251953 147.772491 3311.449707 162.090439 26073.378906 166.085785 52072.609375 208.133194 22272.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016339191 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339191 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339191 SCANS=786 70.074089 2181.832031 71.049843 8004.262207 71.08625 2284.515625 72.053246 2156.317139 74.060585 7499.367188 74.09713 3834.336426 77.03923 9694.841797 79.05468 32999.910156 80.050072 3310.146973 80.058044 13602.030273 81.034012 8526.224609 81.070412 28710.375 82.037216 4149.172363 82.073891 12463.378906 83.013237 5201.375 83.04985 11655.225586 83.086052 4192.300781 84.052864 5930.858398 84.081673 2406.76416 85.02903 3651.74707 85.065102 4389.986816 86.060524 2157.276367 86.068375 2910.69458 90.055344 3679.26123 91.054619 41780.347656 91.918831 2626.704102 92.057907 17812.115234 93.070259 92158.609375 94.041443 2263.726318 94.06572 5033.799805 94.073547 41288.769531 95.049469 33743.226562 95.085869 75980.34375 96.044823 3858.906006 96.052979 7081.581055 96.089165 60055.128906 97.040054 5043.542969 97.065071 4994.652832 98.060524 2063.089355 98.068611 3521.275879 99.044502 6656.704102 100.03968 7173.82666 100.047859 3279.686279 103.054504 128572.21875 104.049644 8973.486328 105.04528 2789.010742 105.070168 114160.359375 106.066048 4557.532715 106.073456 26751.894531 107.049355 39225.683594 107.060837 5118.386719 107.085777 131353.8125 108.08902 95951.484375 109.064674 12639.643555 109.102386 14363.902344 110.06028 9321.305664 110.068604 8763.96582 110.104431 13438.71875 111.044121 3873.439209 111.08017 10266.146484 112.075912 21110.650391 112.083969 9927.599609 113.059929 8417.121094 114.06337 9449.236328 117.069862 9133.103516 118.065323 3626.713867 118.073708 6662.028809 119.073082 4283.644531 119.085632 34593.171875 120.080894 5483036.0 121.065262 14194.811523 121.084343 5478.368652 121.092087 2705.537354 121.101105 46614.40625 122.059929 9322.427734 122.068176 6389.329102 122.096352 11150.336914 122.104736 15245.84082 123.04464 5246.729004 123.081001 5229.132812 123.117035 2781.739258 124.075783 7095.62793 124.083549 4750.44043 124.119751 2752.302246 128.061859 3162.920166 129.064362 3388.096191 130.064804 5516.931641 130.074158 7424.949219 131.049103 84171.890625 131.08519 7401.180664 132.080429 4551.387695 132.088913 5000.963379 133.052765 3761.729492 133.064941 3702.657715 133.075348 2493.139648 133.100922 19123.734375 134.060059 8588.46875 134.068146 7575.30127 134.095795 10062.424805 134.104523 49243.355469 135.080307 12016.676758 135.107834 3063.653809 135.116791 34997.753906 136.084183 6554.452637 136.1203 3965.59375 137.096146 5665.856445 137.132919 5829.328613 138.018936 3919.634521 138.054337 2484.573975 138.090591 4868.993164 138.100189 5086.712402 140.048584 2892.423584 143.085236 3508.24707 144.079391 4140.834961 144.08902 8634.167969 145.05365 2261.699219 145.064682 6960.628418 145.100769 36566.589844 146.067917 3704.023682 146.105042 6843.895508 147.0802 6926.024414 147.116714 13430.829102 148.074356 50195.199219 148.084351 17701.566406 148.120468 42014.648438 149.05954 65993.46875 149.070374 3172.166504 149.095856 9544.018555 149.106812 3812.312012 149.132446 4585.693359 150.099686 5929.017578 150.13504 4766.147949 152.032928 2086.192627 152.069946 4373.161133 152.080353 3935.442139 152.106247 3627.056885 152.11644 3083.922363 159.080154 5232.841797 160.119904 2840.314697 161.095062 2689.543213 161.132553 4872.081543 162.055237 18273.105469 162.091064 430541.78125 162.125916 125651.265625 163.074585 3704.589355 163.111481 49949.824219 163.123383 2458.897949 163.147247 13158.291992 164.07869 3441.445801 164.106125 3623.5625 164.152298 4750.17627 165.090881 4497.429199 165.102371 3080.474854 166.086105 943020.0 166.122665 24569.822266 167.117065 10316.537109 172.074661 3621.54541 172.120163 7054.168457 173.057877 2866.977539 173.096451 5809.108887 176.069427 2222.673828 176.107147 12288.875977 178.08699 17097.298828 180.049759 2271.773438 180.065506 4735.856934 180.079147 3286.076172 180.101273 11901.231445 180.136078 4105.982422 185.070816 8381.576172 190.049927 10384.182617 190.085526 109946.117188 190.123001 18787.271484 190.130646 23870.9375 190.166946 27586.248047 191.10614 29497.630859 193.036194 4360.937012 193.101776 16222.958984 194.080841 3166.299805 208.02887 3010.73291 208.042831 4034.360352 208.060379 11591.495117 208.075653 8044.509766 208.094955 70994.554688 208.131943 50891.414062 208.178528 23451.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016339192 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339192 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339192 SCANS=787 70.065865 1196.309204 79.054802 2811.483398 80.05011 1046.499634 81.070358 1086.812988 82.065895 1351.788208 84.960297 25422.978516 90.055458 9112.99707 91.054771 18880.958984 93.070213 5142.891602 94.029091 973.483582 94.065727 1461.371582 95.013283 953.482178 95.049698 2836.593994 95.085693 1670.692383 98.060654 3074.469971 101.059967 1256.186401 102.970688 8235.672852 103.054588 17653.578125 105.070213 1531.719238 106.065552 2215.179199 107.049568 8484.760742 107.086121 1289.6521 108.044106 880.162842 108.081596 950.840698 110.060684 937.115784 112.039803 2468.13623 115.96476 1295.858643 117.069786 1100.848755 118.064957 1072.076782 119.085785 2855.630615 120.081047 711388.75 120.980888 5112.276367 121.065063 2332.340576 121.084549 2506.791992 121.101486 1189.968506 122.060165 1024.693237 123.080574 1274.502197 124.08387 864.708374 125.986359 2386.853027 126.055359 6001.396484 130.064835 900.229736 131.049408 10441.286133 134.034943 1369.718018 134.060257 3681.151367 134.096237 4933.056641 136.050354 4695.110352 136.075729 1795.433594 136.085724 1371.397705 143.765549 931.894592 143.996994 9698.297852 147.116486 1279.221191 148.047363 1349.787354 148.075577 3582.536621 149.059799 17699.830078 150.100296 1733.317505 151.194168 989.093994 152.070709 1477.930786 162.006805 1069.531494 162.054886 6060.306152 162.091232 56804.066406 164.045425 5780.757324 164.070251 1826.998047 166.049484 2539.357422 166.086304 118306.273438 180.041199 2744.257812 180.064789 2162.455322 180.101501 6189.185059 180.138321 1587.147339 190.016769 1897.619263 190.033188 1751.239502 190.050293 2771.893799 190.085922 4742.585449 191.105576 1626.702393 193.02829 1069.813965 194.720001 885.776733 208.040009 1262.015381 208.057266 4886.463379 208.095932 20460.724609 208.113693 1680.538696 208.130737 12154.55957 208.170792 1203.694336 208.205109 925.000854 209.871918 966.294556 END IONS BEGIN IONS TITLE=CCMSLIB00016339193 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339193 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339193 SCANS=788 50.978931 3095.277832 56.965511 4276.01123 66.07048 3585.93457 66.941101 4685.046875 69.068146 3846.462646 73.855003 3743.050537 84.100121 4203.678223 84.960297 216633.75 102.970627 45911.75 103.054428 5677.015625 107.071922 3746.081299 120.08091 260028.875 120.980927 17946.304688 125.985916 15530.726562 142.672745 4606.96582 143.99678 74651.757812 149.059647 6858.791504 162.007004 19904.265625 162.090805 25904.833984 163.14946 3974.223633 166.086166 64464.386719 180.07431 5216.266602 208.097153 12371.530273 208.132492 11900.479492 208.189758 4718.492188 END IONS BEGIN IONS TITLE=CCMSLIB00016339194 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339194 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339194 SCANS=789 51.534714 2407.021973 55.692932 2175.387451 63.190151 2428.675049 77.772758 2649.182129 79.763054 2559.449951 82.25296 2181.298096 84.960327 323518.4375 91.054947 3316.811768 94.623779 2326.137695 94.916718 2362.51123 102.970711 28090.898438 107.049644 4453.381836 113.806953 2547.437988 120.081108 741637.75 120.98127 3683.131592 125.986542 106950.75 131.049362 8330.926758 143.996964 89109.382812 148.075668 2506.919434 148.977188 4340.669434 149.060089 14908.966797 156.974503 4509.42041 162.007294 4206.856445 162.091476 137653.390625 166.086365 309936.4375 166.987946 5931.929688 167.012802 11202.994141 174.985016 8615.077148 179.60643 2414.301514 184.969498 87833.03125 189.364044 2960.053223 190.00354 7907.119141 190.08606 4976.678223 207.985474 6840.217285 208.013962 26552.697266 208.096695 6497.241699 END IONS BEGIN IONS TITLE=CCMSLIB00016339195 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339195 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339195 SCANS=790 70.067581 151.0 72.046135 139.0 95.085945 139.0 98.060555 210.0 103.055214 745.0 104.057999 82.0 105.069908 174.0 114.090469 231.0 120.081009 6161.0 121.084694 360.0 131.051849 130.0 138.129669 475.0 149.095291 93.0 154.072739 177.0 166.088272 161.0 167.155762 95.0 183.148346 216.0 211.145096 590.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339196 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339196 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339196 SCANS=791 51.025028 1401.607178 59.049583 1750.098511 60.335461 1420.894653 67.837288 1760.806152 73.064728 10567.519531 74.068161 7503.304199 77.037933 1956.611572 81.070312 1434.319336 84.959686 24900.810547 93.07019 2673.398926 102.970306 3108.313232 103.054184 14791.249023 104.168449 1259.372559 107.04921 6374.040527 120.080818 469894.75 125.015137 3062.123291 125.986176 2342.330322 126.018707 2969.042725 131.049042 7733.458496 135.244797 1566.706421 143.996811 6129.383301 149.060013 15032.37207 162.0914 39867.011719 166.086243 84062.429688 167.012909 2513.045166 180.065903 1601.376587 208.060852 9682.474609 208.13298 10767.689453 208.177368 2842.680908 224.43396 1573.172852 END IONS BEGIN IONS TITLE=CCMSLIB00016339197 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339197 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339197 SCANS=792 53.84185 1117.704468 55.018471 1525.95752 55.054764 1360.79541 56.965336 6000.064941 58.065678 1419.156616 59.02491 964.141113 64.937347 1019.29718 66.598106 967.333984 71.049652 1231.204346 73.028587 2400.658447 79.054565 1396.204224 81.034134 1033.466919 84.959732 71523.984375 87.044411 1538.529175 90.054779 6002.350586 91.054085 14312.349609 93.069984 4621.464844 95.049377 1432.442261 95.085785 1423.677856 102.970238 12703.120117 103.053856 13433.71875 105.069931 2500.709229 107.048965 6079.641113 117.619881 1061.156006 119.085449 1209.908203 120.080734 1395663.375 120.980743 6661.704102 121.064751 1454.390381 121.084076 48903.621094 123.080429 1642.546387 125.986015 11029.024414 131.049393 23181.863281 133.064743 2502.916992 137.097122 1137.840942 138.990601 1229.954346 143.996887 28034.65625 147.043259 1306.145874 147.116364 2014.636719 148.075699 6593.718262 149.059753 32676.095703 149.096176 4617.318359 150.066254 1770.135498 161.012024 2490.80249 161.107651 1256.714478 162.007355 1880.267578 162.054916 7244.577637 162.091309 165899.25 163.050797 2217.680908 163.075302 1872.427979 163.095337 8322.209961 163.112396 1336.365479 164.059326 1516.570068 166.086243 352967.3125 167.089752 14404.597656 179.021515 1826.055908 180.102951 1711.291748 184.969727 1575.921753 185.558929 1156.002808 190.086197 10394.836914 190.106339 1177.216675 190.159119 1218.345215 191.105988 2830.847168 191.154739 2048.5 207.065613 1985.912842 207.114227 2289.984863 207.149216 2420.059082 208.042694 2082.30835 208.062607 1465.300293 208.09671 18935.443359 208.131546 11801.116211 208.170135 4576.376465 209.128525 1787.780273 209.165268 5654.968262 END IONS BEGIN IONS TITLE=CCMSLIB00016339198 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339198 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339198 SCANS=793 77.039062 11822.366211 79.054703 5916.964355 82.065041 2640.695557 82.460625 2808.705566 84.044998 4634.154297 84.08123 20535.322266 84.960068 11887.617188 86.096855 11707.035156 88.973572 2351.899414 89.060234 4276.482422 90.055305 4972.57373 91.054504 40300.765625 93.070213 34672.980469 95.049187 20286.388672 95.06015 3389.515137 96.068901 4884.952637 97.076164 3457.472656 102.047066 3283.87793 103.054459 164745.828125 104.057121 8779.001953 106.065781 11861.738281 107.049438 37624.964844 111.055969 4644.581055 119.072685 4816.438965 120.080833 13575862.0 121.084152 1473700.875 122.087791 29332.892578 123.091743 17643.171875 124.75502 2640.908936 128.106705 10199.083984 130.064865 6391.103516 131.049057 216476.46875 132.051987 19513.597656 132.08075 3099.137207 139.086639 11363.78125 143.997025 3414.772949 148.075714 32505.103516 149.05954 213436.0625 149.107208 25803.523438 150.063065 19701.261719 150.090942 3310.372803 153.13858 14179.244141 162.091171 1739994.75 163.094696 267566.75 163.122696 200369.421875 164.125687 4219.54248 166.086029 3702334.5 167.089523 457844.625 167.109436 4495.105957 168.091385 15567.911133 179.118088 2978.835205 181.132858 38569.101562 190.085983 50875.636719 191.088821 5761.579102 191.117661 214424.84375 192.103806 4179.160645 192.120819 16737.667969 208.097168 51135.164062 208.132385 6041.816406 208.169083 5418.780762 209.086792 5061.462891 209.106964 172131.734375 209.128189 235067.53125 209.163422 14678.544922 210.10968 17864.554688 210.129135 21510.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016339199 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339199 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339199 SCANS=794 51.0238 4244.704102 55.018776 3031.016113 55.055077 23593.685547 57.034397 7059.237793 65.039413 3666.948486 67.055054 18360.730469 69.034439 5465.9375 69.070648 28615.902344 71.050003 58756.46875 73.065765 4487.081055 74.0242 3392.179932 74.118401 2921.966309 77.03894 24964.662109 78.714828 2483.443604 79.054764 46096.273438 81.07061 17748.09375 83.049873 27993.980469 83.08622 26529.634766 85.065712 11647.158203 91.054565 52964.328125 93.034172 5131.097656 93.070526 88679.359375 95.049751 26540.765625 95.086136 44832.167969 96.089729 14264.319336 97.065872 12078.860352 99.081451 3475.421875 103.054634 127203.335938 105.033875 5632.880371 105.070312 54783.921875 107.049614 59639.726562 107.085953 99457.851562 109.0653 15683.842773 109.094597 3874.635254 109.101562 27123.294922 111.04454 16141.739258 113.059937 6583.980469 117.069931 4869.363281 118.065399 3813.574707 119.086021 31965.207031 119.977158 6493.207031 120.0811 14705019.0 120.116417 178566.65625 121.065208 154509.078125 121.084511 240670.1875 121.101547 85970.304688 122.060173 12131.217773 123.04525 3679.280762 123.080833 20687.697266 123.117424 14683.061523 124.083786 5124.291992 125.059891 12406.698242 125.096375 13111.140625 129.070221 6720.63916 130.065781 4379.42334 131.049438 152112.671875 131.08577 351606.4375 133.065918 5022.545898 133.101837 26340.041016 135.044586 4873.957031 135.080917 13251.379883 135.117355 15565.914062 137.060135 15417.646484 137.096313 5807.601562 139.075485 5675.352051 139.1129 4179.268066 141.055191 7545.713379 143.086411 5081.065918 144.01123 6995.111816 145.101501 136481.984375 147.080582 20235.570312 147.117172 29045.664062 148.005646 3744.467041 148.047546 3929.430908 148.075638 48984.085938 148.120377 14968.899414 149.060043 288880.4375 149.096375 240384.734375 149.108276 8156.026367 149.132599 13982.542969 151.075974 12185.196289 151.11235 40808.261719 153.05513 38784.183594 153.091614 7217.089355 155.070023 4980.394043 161.096344 14744.849609 161.131424 5032.458496 162.022125 20458.210938 162.05574 81734.617188 162.091476 2822377.25 162.147003 25790.064453 163.075012 3538.211426 163.095123 65823.804688 163.111908 95521.492188 163.123474 11879.222656 163.149689 3302.885254 165.091095 13103.342773 166.086411 5915720.5 166.143829 62255.132812 167.070404 431017.625 167.089676 114381.265625 167.106491 34040.925781 167.143433 48422.109375 171.117828 4851.18457 173.096649 19344.029297 173.132904 11868.226562 175.040009 5923.982422 176.04277 6225.694824 177.054794 43193.941406 180.138519 32312.886719 181.085495 11820.431641 188.240341 3425.898682 189.091217 3337.23877 189.128082 4689.994141 190.017029 3718.315674 190.033234 14521.3125 190.050293 12013.34668 190.085953 80339.804688 191.069244 5472.266602 191.10498 125677.625 191.118683 28835.558594 191.143188 11966.307617 207.114807 4121.010742 207.138931 18969.333984 208.044327 3467.740479 208.063202 18838.416016 208.097107 73802.78125 208.132736 52474.132812 209.045059 5004.734375 209.080551 12958.560547 209.116043 177488.4375 209.154144 24604.183594 226.196198 3492.949951 236.159378 3164.143555 243.337082 3567.834717 286.466797 3987.522949 313.8479 2999.037109 END IONS BEGIN IONS TITLE=CCMSLIB00016339200 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339200 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339200 SCANS=795 52.744427 2150.665771 56.96497 12384.318359 62.981129 1956.397461 69.772789 2134.605469 69.780464 2028.131958 70.065132 4350.255859 73.064659 2637.666016 82.065742 3118.078125 84.959686 69646.179688 86.706902 1950.633545 87.043739 2149.795654 91.054077 4204.113281 93.070076 2465.994141 101.059761 4032.70166 102.970322 19718.083984 103.054283 5052.578125 107.048996 2584.116699 120.080719 388376.15625 120.952759 2061.037842 120.980667 8567.317383 124.358742 1983.778076 125.986244 6865.265625 131.000992 4788.037598 131.048981 4111.776855 138.21991 2001.157715 143.99675 24286.806641 148.076004 3486.448486 149.012451 20206.324219 149.060074 7127.996094 160.051758 11456.75 162.007568 3545.211182 162.091354 47411.015625 166.086273 92002.84375 167.022949 9233.133789 169.057449 5699.772949 174.984879 40015.21875 179.809219 2101.43457 184.969254 109714.4375 184.987061 4950.764648 188.064941 25900.267578 190.086456 6548.89209 190.123123 2289.187012 197.070267 3944.83374 202.97934 6242.069336 207.985825 6542.094238 208.062378 3637.184326 208.094437 12616.822266 208.115051 3705.808105 208.131821 11003.620117 208.151947 2908.659424 END IONS BEGIN IONS TITLE=CCMSLIB00016339201 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339201 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339201 SCANS=796 50.63068 2684.519775 51.023903 7672.932617 51.452774 2923.642578 53.039276 3353.396973 53.087955 2531.509277 53.877037 3089.762695 55.018745 7312.425781 55.055199 23954.998047 57.032055 2590.743896 57.034409 27280.738281 57.07085 4871.776367 58.56374 3147.809814 59.049892 5218.34082 64.192749 3250.180664 65.039413 6999.900879 67.055016 42169.710938 69.034271 17839.824219 69.066856 5810.550293 69.070633 145834.25 71.034149 3524.959717 71.049889 308628.0625 73.065781 4022.042969 74.906502 3131.735596 76.022408 7581.765137 77.038864 34182.242188 78.047379 7210.692871 78.305466 3440.824707 79.054871 222222.234375 79.195244 3084.258545 81.034416 4367.111328 81.07061 45533.085938 83.049759 54053.386719 85.029228 4042.668701 85.065582 13776.623047 91.054634 151901.765625 93.07045 328131.34375 95.049637 51722.050781 95.086166 75006.039062 96.044495 4232.207031 96.08963 14353.533203 97.02948 3891.225586 97.065491 42152.417969 99.044754 8875.374023 103.054634 187646.125 105.045883 7402.041016 105.070351 247627.703125 106.072784 4704.853027 107.049591 158251.546875 107.085945 505647.09375 109.064949 45614.359375 109.101738 18084.673828 111.04425 22083.695312 111.080406 13345.777344 113.060173 18570.78125 116.06144 4178.401855 117.07 41934.84375 118.065224 7387.005859 119.085999 124154.75 119.938423 5636.37207 119.976799 5739.04834 120.047157 259201.1875 120.081024 20732430.0 120.190781 4686.39502 120.227097 10377.388672 121.030739 25546.724609 121.064964 1755915.875 121.084137 382737.28125 121.101372 378859.96875 122.059914 5054.897949 122.068359 24192.482422 123.044716 15193.708984 123.08075 64594.261719 123.117424 5972.418945 125.059799 73211.375 125.096581 7227.178223 125.69873 4554.146973 128.063171 4443.782715 129.070145 32655.349609 130.077606 5363.072754 131.049377 227232.265625 131.085678 2259130.75 133.065445 20442.816406 133.10144 25326.884766 134.104462 7370.663086 135.044342 23126.550781 135.081039 43527.265625 135.11702 95726.570312 137.059738 29066.888672 137.096283 25332.896484 138.091354 7220.804199 139.075668 48862.929688 139.112473 14617.919922 141.055038 57646.757812 143.085892 17806.052734 144.011673 8609.93457 144.089264 5157.334473 145.101379 741646.1875 146.061264 4560.72998 147.080429 96961.289062 147.11702 90497.820312 148.005753 6115.935059 148.074982 53762.53125 148.085846 5044.749512 149.049301 19933.625 149.059982 384699.625 149.096237 1557225.125 150.062866 8709.386719 150.099686 6397.53418 151.075592 51975.597656 151.11235 7988.633789 153.042023 7432.00293 153.05481 230279.734375 153.091721 7370.831543 155.071014 29496.103516 161.09639 23742.046875 161.131775 5805.163086 162.02211 21990.457031 162.03775 36021.679688 162.055099 111679.804688 162.09137 3774836.75 163.057358 6348.447266 163.074966 18087.613281 163.095459 84876.914062 163.111771 600932.125 165.091064 88712.476562 165.128128 6970.272461 166.031326 83562.84375 166.086288 7950308.0 167.056213 5891.275391 167.070404 134768.96875 167.089645 197531.4375 167.106689 111983.078125 173.096298 101449.9375 176.041504 6456.070801 179.108063 6070.660645 180.065796 5747.5625 181.122574 15455.040039 189.126785 4509.445801 190.03273 14947.008789 190.050186 14955.509766 190.085785 109962.398438 190.099945 4358.493652 190.132034 3762.63501 191.036057 7593.57666 191.071472 27952.130859 191.10675 826997.0625 207.137268 8119.65625 208.063538 22228.1875 208.096436 110214.710938 208.1353 17494.992188 209.117218 1120082.625 END IONS BEGIN IONS TITLE=CCMSLIB00016339202 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339202 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339202 SCANS=797 55.018394 1066.444946 55.054615 7211.375 58.065487 7187.390137 59.049503 1164.535522 59.983559 848.401001 61.039963 7585.833496 67.054626 7688.67334 69.033669 1408.829224 69.070061 2652.979736 70.065277 1931.021729 71.049393 2025.411377 72.852516 831.532104 74.06012 9181.834961 79.054459 6785.549805 80.05732 1127.982056 81.033356 4180.741699 81.069939 6219.493164 83.049141 1867.324097 83.085564 5811.466797 84.044914 1226.999756 84.959885 8074.556641 85.028351 1625.86853 85.064949 1388.312744 88.952522 1587.07605 90.054893 89674.289062 91.054123 106012.453125 92.057518 1160.332397 93.069702 4371.72998 95.049217 8009.383789 95.085396 21770.376953 95.48925 1165.600464 96.080887 1428.626221 96.088638 2078.033936 97.064636 2539.548584 97.101311 1265.571777 99.044128 1749.153564 103.053963 4705.26709 105.033234 3960.202881 105.069962 8633.759766 106.478172 1158.275757 107.04879 13255.335938 107.085609 6344.756836 109.028236 1929.397095 109.064903 2161.320801 109.100533 1337.04895 111.043877 5063.851562 117.069901 6204.570312 119.085495 21210.851562 120.080688 652730.1875 120.980728 1325.113647 120.989883 1357.2229 121.064606 2651.919922 121.084061 18122.181641 121.100601 4531.366699 123.044144 1935.904541 123.080292 10260.509766 123.116608 5416.197754 124.112389 1262.570435 125.059769 9718.983398 125.095695 2627.619629 129.069397 1473.765137 131.04895 9379.40332 131.085266 4368.143066 133.064545 2102.263916 133.101105 6922.961426 135.080063 1938.609253 135.116959 4243.449707 137.095963 7226.49707 137.105652 1261.622314 143.085312 6219.138184 143.889404 1154.174194 143.996674 2031.419312 145.064682 1865.065918 145.101151 4984.477539 147.023453 1265.602539 147.05545 1217.897339 147.080338 21518.378906 147.11676 2587.353516 148.07547 5503.991211 149.059982 18078.033203 149.096207 10872.972656 151.086716 1426.531738 153.137558 1335.405762 161.095917 22634.0625 161.132446 1928.527832 162.054062 1506.502197 162.091049 66161.40625 162.127121 2356.955811 163.075104 5009.822754 163.111893 5728.325684 165.090576 4497.395508 166.086105 144578.34375 166.995407 1804.921875 167.089661 6490.987793 171.080627 4360.166504 171.116867 1132.187622 180.100159 2126.545166 181.096649 1671.606445 189.090683 12520.666016 190.032043 1701.478516 190.084793 8973.419922 190.107254 6944.733887 190.121796 1451.619629 191.06929 1853.992188 191.106415 5269.044922 203.033554 5577.791016 207.065598 1383.606445 207.101028 9384.013672 207.113998 4959.57959 207.136566 2245.266113 207.185226 4463.263672 208.060226 1482.053345 208.094849 4358.896973 208.108566 10252.182617 208.130325 2023.207275 208.146149 4088.442139 209.128418 7093.369141 209.150009 1115.404419 END IONS BEGIN IONS TITLE=CCMSLIB00016339203 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339203 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339203 SCANS=798 56.965027 10919.458008 58.065422 2905.731201 69.776451 2703.696045 70.065086 5276.420898 73.064651 4277.050781 78.188286 1966.241577 84.959648 75660.796875 87.044075 2992.811768 91.053856 3004.88208 93.069763 5785.578125 101.059891 4512.995117 102.97023 15134.572266 103.054329 14310.15332 105.070145 2069.485352 107.04924 5796.960938 120.080681 863143.25 120.98069 13586.564453 121.064423 3626.27832 125.986382 8289.863281 130.064621 3430.409424 131.001465 4831.294922 131.049011 10250.728516 133.019394 2025.377197 134.097015 2468.463379 137.296814 2623.162109 138.056503 3892.830078 143.996933 29664.738281 148.076172 4817.477539 149.012115 23868.875 149.059738 12527.123047 156.974106 2469.693848 160.051834 8640.276367 162.007156 3807.922852 162.077591 4824.206543 162.091278 101439.835938 164.771149 2234.087891 166.086197 211906.34375 167.023026 7840.503906 169.057602 8110.098633 174.98494 42600.238281 175.000275 3035.478516 180.100647 2616.718994 184.969162 104956.09375 188.06456 25057.3125 190.086487 8647.201172 190.122726 2737.449707 197.069183 4816.816406 202.998703 2701.455322 206.081146 2598.682861 207.984879 6646.364258 208.096268 19869.275391 208.114471 4983.029297 208.131317 12011.84375 208.170807 3079.490967 END IONS BEGIN IONS TITLE=CCMSLIB00016339204 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339204 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339204 SCANS=799 84.959785 676429.5 90.846451 2243.844238 91.054337 9553.821289 93.069832 11894.350586 95.048973 1815.156616 102.9702 145325.828125 103.05426 52087.414062 107.049232 12078.103516 112.075951 2671.018799 118.063019 1689.907349 120.080757 3478805.75 120.980659 56908.097656 122.059952 7832.948242 125.986183 145294.265625 130.064713 3300.738037 131.049133 49556.460938 131.058228 2322.398438 137.106842 2551.594971 138.110458 3381.460205 138.991837 2678.898193 140.071655 1533.96521 143.996826 308502.40625 148.075638 9683.073242 149.059677 62971.839844 159.065247 2071.06665 162.007431 30190.982422 162.091354 429483.71875 163.027588 3680.020264 164.070709 8029.213867 166.086258 949196.5625 167.012787 11323.665039 186.04422 6410.908203 190.086746 16096.642578 208.062027 2716.473877 208.097183 34151.136719 208.133087 12420.68457 208.188507 18082.574219 229.269669 1883.997803 END IONS BEGIN IONS TITLE=CCMSLIB00016339205 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339205 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339205 SCANS=800 52.697369 763.255798 54.165005 744.683594 54.171459 830.78595 56.965126 1561.995117 59.049633 1154.964111 63.525757 860.617981 67.05452 960.068176 68.044792 853.621521 70.065613 1850.470825 74.999252 914.449707 79.20092 990.984985 84.959778 40030.527344 89.059669 1423.425781 89.254723 1005.748535 95.085777 7088.678223 96.088661 1200.993896 102.9702 9584.775391 103.054237 2065.845703 107.0485 1266.526733 119.085968 1328.82605 120.080734 264408.71875 120.980934 1684.747925 121.084419 7278.791504 123.0802 2183.792969 125.095879 1012.57605 125.986328 4694.284668 131.049026 3859.122314 134.096207 1250.992432 137.023636 1176.859009 143.996826 16374.939453 148.075485 1166.313721 149.059906 9883.027344 149.095917 3939.196777 153.138672 1377.442383 161.05957 1836.168091 162.091202 26358.619141 163.075867 1473.51709 166.086166 63218.167969 167.090576 1808.937134 175.562088 1184.267822 181.133331 1014.394409 184.969131 4389.024902 189.055099 1519.730103 190.085464 2221.437256 197.656906 1043.197754 203.537796 1101.568237 207.06517 6424.980469 207.09938 1732.822998 208.069275 1413.480591 208.098495 1350.429932 208.132568 1550.256226 209.128693 6711.12793 221.079941 1401.693237 END IONS BEGIN IONS TITLE=CCMSLIB00016339206 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339206 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339206 SCANS=801 77.039009 12406.707031 79.054337 7452.928223 84.959778 470997.625 90.054703 6370.649902 91.05407 46770.046875 93.069763 45817.140625 95.049232 25119.136719 102.970116 71077.132812 103.054115 209891.65625 107.049049 41994.972656 119.073288 6410.279297 120.080727 15666366.0 120.980476 12658.666992 121.084991 5245.135742 125.986298 105958.367188 130.065002 8001.242676 131.049103 238027.1875 143.98642 3609.746826 143.996918 142200.703125 148.075699 31896.53125 149.059631 229876.8125 162.006989 12661.083984 162.091339 1922136.5 166.086243 4176950.5 184.97049 6415.18457 190.086456 51599.011719 208.096954 51437.738281 208.133606 6051.543457 END IONS BEGIN IONS TITLE=CCMSLIB00016339207 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339207 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339207 SCANS=802 55.054718 25086.169922 56.965256 33764.707031 65.715714 5609.575684 66.21048 4016.008301 70.065201 8075.745117 75.703438 4551.387695 77.038773 23990.402344 79.054314 10261.982422 82.339203 5848.601074 84.080818 11768.607422 84.959747 145317.3125 86.096916 6155.914062 90.054825 42689.984375 91.054222 93796.546875 93.069839 36516.0 95.048843 9498.777344 101.059845 27628.091797 102.96965 7558.978027 103.054131 209955.953125 105.069984 8803.280273 107.049049 71941.390625 108.044167 42460.273438 112.075829 37686.625 120.08075 24424148.0 121.065361 21784.287109 121.084106 946058.6875 125.986237 30968.800781 130.064911 8761.928711 131.049179 378275.09375 132.052383 9656.267578 138.090851 6124.073242 143.998108 16829.730469 148.075516 59096.1875 149.059692 343792.5 149.09613 11633.342773 150.06456 6865.964844 161.011063 6764.48291 162.091385 2838133.0 163.094742 148756.140625 163.122833 129845.890625 166.086288 6152484.0 167.089905 268375.34375 168.467636 5750.54248 169.514404 6752.069824 170.117691 21122.308594 174.98436 70867.46875 180.101837 27592.419922 184.969345 312690.65625 185.92836 6354.729004 190.086578 83179.796875 207.184631 10274.56543 208.097122 104716.164062 208.133392 11053.547852 208.170029 20508.128906 209.11499 29109.572266 209.16507 32753.964844 220.064133 8922.973633 END IONS BEGIN IONS TITLE=CCMSLIB00016339208 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339208 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339208 SCANS=803 77.038353 19677.917969 79.054504 12698.666992 83.284828 2489.001709 84.95977 103919.851562 87.193207 2519.045166 90.05468 2421.196289 91.054131 34896.589844 93.06971 35366.164062 94.064903 2732.797607 95.048935 26925.125 102.970238 16265.323242 103.054115 171631.71875 105.069984 2460.924561 107.048973 46287.722656 119.072922 4244.006836 120.08075 13026326.0 120.980453 4273.068359 121.064789 5895.206055 125.986305 24085.275391 130.065048 25711.126953 131.049118 197003.125 136.111191 3746.791016 138.090881 4550.920898 143.997177 44022.191406 144.081131 2262.396973 148.076157 31713.736328 149.059723 205883.84375 162.091415 1844528.375 163.202667 2510.348145 166.086288 3978920.25 172.076294 4727.709473 184.969452 10331.692383 188.068832 3603.455322 190.086273 62256.082031 208.097061 75838.273438 208.13298 29535.816406 208.169495 12697.335938 208.189011 13615.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016339209 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339209 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339209 SCANS=804 75.691216 2300.701172 77.039345 7681.639648 77.815025 3089.12915 79.054756 6333.355469 80.050209 2841.875488 84.081421 7765.318359 84.960365 370802.8125 86.09684 3324.792236 90.846703 2967.603027 91.054665 21449.242188 93.070465 25326.982422 95.049667 12055.671875 102.970718 54233.601562 103.054649 105335.664062 105.045021 3074.047363 105.071266 3341.092773 107.049408 21375.574219 107.086548 3335.316162 119.073799 5701.739746 120.081139 7134470.5 120.980835 11303.384766 121.065308 5303.421387 121.084671 10696.133789 121.101112 3854.905273 125.986588 89653.0625 131.049377 105590.804688 134.060364 7178.168457 143.997055 115484.46875 144.044373 5784.091309 146.060364 7366.790527 148.039169 4776.896484 148.074905 14818.644531 149.059784 104730.484375 152.071808 4639.130371 161.010513 4178.101074 162.008011 9894.219727 162.055176 448418.09375 162.091446 935521.6875 164.1436 19143.289062 166.086426 1983713.75 167.01268 2780.086426 167.089935 6618.166992 180.101486 4798.495605 188.034149 8508.089844 190.038742 25490.410156 190.051025 22722.890625 190.085938 34847.984375 206.044373 5262.435547 208.04834 38834.496094 208.096115 53234.378906 208.13179 16311.963867 208.169754 244775.75 208.1866 8356.947266 END IONS BEGIN IONS TITLE=CCMSLIB00016339210 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339210 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339210 SCANS=805 77.038994 109308.179688 79.054321 55028.117188 84.959824 519625.6875 88.857559 31137.117188 91.054169 223176.015625 93.069778 284313.75 95.049072 181990.03125 102.970085 54075.578125 103.0541 1523183.25 107.048927 349139.0 118.064644 44716.367188 119.073059 58301.582031 120.080757 105951712.0 121.065056 45382.359375 125.986565 140777.28125 130.064987 54393.894531 131.049133 1535413.5 143.997253 79691.859375 148.076035 220113.4375 149.059692 1582241.125 162.09137 12246541.0 166.086273 27336226.0 190.086105 357057.65625 208.097214 374655.875 END IONS BEGIN IONS TITLE=CCMSLIB00016339211 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339211 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339211 SCANS=806 77.038506 116656.914062 79.054321 83548.984375 84.959862 381047.0625 91.054405 142648.90625 93.069923 213276.25 95.049149 124515.226562 102.970139 43737.1875 103.054153 1026138.875 107.048828 245168.40625 120.080757 78971320.0 121.084961 27346.261719 125.986366 166532.8125 130.06459 33947.457031 131.049118 1255101.0 143.996811 98286.882812 148.075897 171280.671875 149.059692 1139386.625 149.072189 42116.726562 162.0914 9371154.0 166.086288 20532854.0 190.086273 264243.59375 208.097305 290241.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016339212 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339212 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339212 SCANS=807 54.307819 715.145691 55.417843 1009.369934 55.467205 861.881104 55.673386 872.560852 56.544163 833.46814 57.070423 1055.397949 60.705315 998.714905 61.465134 871.401184 63.348942 951.370361 65.17469 939.581909 67.054695 2637.467285 69.070274 1382.535645 73.532532 984.051636 76.424477 1221.313965 83.04937 998.046814 84.959785 39977.746094 85.064987 4612.14209 90.603683 1158.062378 91.054352 2119.30127 93.070015 2557.773926 94.600998 1024.294678 95.048965 1320.503906 95.085526 31264.810547 96.088715 2422.327393 102.697723 1062.675537 102.970146 10011.691406 103.054123 6092.990723 105.070076 1561.789429 107.048889 2403.325195 107.085472 5764.071289 109.101471 1208.606567 113.059258 1532.395996 113.070976 4793.750977 119.085739 4212.85498 120.080788 657184.375 120.980682 5659.980957 121.065002 1603.864258 121.076607 1739.953979 121.084236 30152.384766 121.100464 1118.382324 123.080399 15309.625977 124.084145 1152.577271 124.111656 1153.93396 125.98632 5960.299316 131.049133 10481.072266 134.09877 1127.681152 135.115967 1487.58606 143.996796 16755.216797 147.116058 1049.294434 148.075851 1634.577881 149.059784 14255.148438 149.096222 7986.351562 153.138382 5985.811523 161.132736 2525.041992 162.007477 1892.30835 162.09137 63623.984375 163.095459 2098.709717 165.127335 1831.314087 166.086304 146016.171875 167.08992 6866.469727 167.977386 1640.97937 172.578751 1561.66626 184.968689 2064.180908 185.987656 2232.683838 188.527115 1663.707153 189.127029 2600.086426 207.136566 1681.857788 208.095657 1460.369995 208.134079 5461.733887 209.128784 14688.442383 222.695541 1066.616699 END IONS BEGIN IONS TITLE=CCMSLIB00016339213 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339213 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339213 SCANS=808 63.870193 1159.772339 75.39209 915.614136 84.959717 44052.503906 87.06208 889.114197 90.927933 914.810303 102.969795 9725.254883 111.045204 1047.225342 120.080734 142511.453125 120.980988 6816.039062 121.084099 5325.681641 123.080208 1520.550049 125.986061 4278.458496 127.075035 1179.770386 131.049088 1628.207031 143.996796 20238.421875 149.05986 9136.714844 157.992416 1015.737427 158.614029 916.795654 162.006866 1603.891357 162.091431 13942.166016 166.086334 36370.441406 167.089706 1282.282593 167.97728 1592.328491 174.984833 933.229553 184.969254 6041.951172 185.919998 1095.860107 185.988693 1428.986572 207.065628 4518.082031 208.097061 1067.577881 208.133194 4841.305176 209.129745 1408.770996 END IONS BEGIN IONS TITLE=CCMSLIB00016339214 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339214 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339214 SCANS=809 51.023521 899.194519 53.552921 931.262573 56.965359 1955.414185 58.06546 1479.239136 63.866627 1110.809692 66.743767 972.772827 77.038895 1405.397095 79.064041 1187.868164 79.940796 1087.412964 84.959793 198880.5 90.846458 1903.148682 91.054382 2585.107422 93.069847 4818.101562 95.085762 7206.88916 102.970184 54328.117188 103.054031 16980.734375 107.049133 8212.573242 111.451561 1078.621948 120.080795 1698562.625 120.980774 27728.628906 121.065353 1374.003906 121.077477 2420.005371 121.08419 63440.691406 121.101196 2367.163818 123.080544 2526.48877 125.986076 29037.054688 129.447418 1172.131348 131.049316 27429.644531 138.991974 1566.578491 143.650238 1208.298584 143.996841 108657.25 145.000381 1389.419434 148.075851 4523.069824 149.059753 34966.066406 149.096359 2384.939453 162.007339 12094.553711 162.091431 176160.703125 163.094284 8986.866211 166.086349 424619.25 167.01178 1289.228394 167.089661 18766.292969 174.984772 2275.499023 175.202469 1601.92395 184.969894 17280.207031 190.086609 4824.799316 203.938156 2359.026611 207.136765 1477.479492 208.097839 2661.949707 208.133209 13550.852539 208.170303 1299.638306 209.116638 4195.887695 END IONS BEGIN IONS TITLE=CCMSLIB00016339215 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339215 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339215 SCANS=810 57.740292 978.509705 84.959785 36841.402344 102.970436 9066.458984 120.080811 172936.78125 120.98085 5060.633301 121.084259 6800.925293 125.986168 2146.762451 131.04866 1851.687378 143.99675 18879.388672 145.04921 1045.15979 149.059677 7777.850098 157.994217 909.119385 162.0914 17799.396484 163.074661 1025.018188 166.086365 42063.933594 167.090164 2039.419922 167.976486 2096.720215 184.970032 3595.850586 185.987976 959.27655 187.248245 945.977539 207.066223 1412.733521 207.112823 3756.833984 208.132721 2334.862061 209.080521 1638.177002 209.130356 1384.617676 END IONS BEGIN IONS TITLE=CCMSLIB00016339216 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339216 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339216 SCANS=811 77.03849 90.0 79.054596 196.0 80.052528 99.0 91.051697 243.0 93.069626 683.0 94.075294 122.0 95.046623 89.0 103.054153 5239.0 104.056633 412.0 105.044197 331.0 107.048965 714.0 118.065308 189.0 119.07077 275.0 120.080475 38141.0 121.083511 2686.0 122.085014 204.0 131.048721 550.0 134.07959 107.0 135.090927 928.0 136.098663 407.0 137.107788 279.0 138.118423 108.0 145.074982 185.0 146.084015 559.0 147.089554 312.0 148.101303 188.0 149.059952 321.0 149.106705 2007.0 150.115234 1099.0 151.095428 80.0 151.119156 266.0 154.073517 97.0 159.098602 78.0 160.092209 132.0 161.107132 5728.0 162.074753 143.0 162.109604 709.0 163.085602 229.0 163.123962 393.0 166.086975 633.0 173.105743 114.0 178.10994 322.0 179.116318 258.0 180.119965 118.0 191.121964 143.0 209.127914 386.0 210.126984 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339217 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339217 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339217 SCANS=812 55.055027 799.615967 57.599083 1136.494141 62.203876 851.469238 64.777908 908.38446 66.209015 780.873291 82.11824 970.459473 84.959747 37594.007812 85.064476 1123.680176 91.054108 1312.401855 93.06971 1413.39917 95.085426 13558.077148 96.088715 1632.977295 102.970161 8020.095215 103.0541 2080.226318 107.049316 1747.307983 107.085373 2012.10144 119.085854 952.547241 120.08078 510127.6875 120.980606 2345.575439 121.084183 17742.929688 123.080406 5715.865723 125.986206 5667.797852 127.538979 1486.148804 131.049591 7606.860352 133.101349 2421.005127 133.460846 1150.758667 143.996765 16085.236328 149.059616 13748.482422 149.096252 4252.094238 153.138672 1690.349487 161.132904 1711.276855 162.007156 1680.838013 162.091415 53599.53125 163.095535 1798.594482 166.086273 128864.835938 167.090012 5627.884766 167.977005 1776.065796 181.133453 1293.334106 184.969299 5580.536621 190.087875 1199.464111 203.939346 1162.729858 207.098694 2303.71167 208.132904 2381.541992 209.128693 6860.186035 END IONS BEGIN IONS TITLE=CCMSLIB00016339218 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339218 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339218 SCANS=813 54.643585 1798.507812 54.883625 1741.656738 64.914612 1836.781006 74.227592 1905.371948 79.92437 1699.740967 80.142494 1879.153564 84.959862 186164.390625 87.902649 1678.873535 91.054344 2265.61377 96.044769 2423.849121 102.970322 22307.857422 103.05452 2826.172119 104.074486 1953.303955 107.049141 3095.337158 107.085655 7384.467773 120.080864 465023.59375 120.098907 2947.58667 120.980736 5537.37793 125.986298 62894.523438 131.049271 5925.894043 133.100876 5412.752441 138.091415 8735.054688 143.997009 57197.789062 148.075958 2556.739746 148.112183 2258.45752 149.059402 4149.131836 150.100204 1918.313721 162.091446 59228.441406 166.050156 2833.280273 166.072083 4459.98291 166.086395 152431.515625 166.100906 4283.977051 167.013107 2853.631104 173.132401 3020.090088 175.782578 1887.130249 184.968567 9398.445312 190.159225 28827.345703 208.09761 6231.983398 208.132797 26762.884766 208.170197 8097.231445 END IONS BEGIN IONS TITLE=CCMSLIB00016339219 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339219 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339219 SCANS=814 51.44096 3012.810547 52.22337 3385.14624 55.484844 2766.13208 56.309139 2648.539795 65.808975 3301.017334 70.701439 2954.775635 73.720978 3272.790527 80.130615 3335.09668 82.34787 3021.375977 86.613541 3094.359131 91.884575 3549.309082 102.494072 3643.842773 110.325478 3967.825439 112.351677 3384.966797 117.599098 3382.133057 120.080627 254335.6875 136.075211 11847.948242 148.074768 3988.641602 149.059052 5811.794434 162.090744 32895.949219 164.106598 3982.57373 166.08577 87724.984375 190.121277 5195.896973 208.096283 5810.216309 208.132828 38272.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016339220 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339220 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339220 SCANS=815 75.604431 1233.651245 80.049362 1622.449097 82.982147 1298.91687 84.140762 1493.494019 84.959816 859251.625 93.069946 2342.99292 101.05986 6926.075195 102.970268 157124.296875 103.054184 11903.286133 106.550308 1417.783081 108.044037 11855.333008 112.075531 5868.285645 120.080788 910374.25 120.980736 58491.898438 122.060165 8592.875977 125.986206 164842.609375 131.049164 12418.008789 138.110596 1408.375244 138.991486 3508.321289 140.070541 163843.71875 143.996826 354068.21875 145.017303 1767.02124 148.075607 2765.260986 149.042633 3024.39624 149.05983 30035.931641 149.919724 1523.772339 150.0914 24663.330078 162.007172 39595.957031 162.091385 116728.757812 163.027939 3236.410889 166.086319 250273.5625 167.013031 13171.347656 180.102036 9826.393555 184.969315 3268.0979 186.04393 2698.477539 190.086655 7618.023926 191.053482 2556.075684 208.097015 31626.310547 208.133179 41410.820312 208.188782 8878.642578 225.389252 1506.112549 END IONS BEGIN IONS TITLE=CCMSLIB00016339221 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339221 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339221 SCANS=816 55.018517 1918.779541 55.054688 3316.657715 56.965218 28206.716797 57.034111 1386.08252 60.804562 1450.113403 61.906479 1427.764648 64.152725 1283.155151 67.054535 3177.341553 70.065735 2503.87793 70.295021 1379.192749 71.049522 1982.651733 71.952499 1612.97937 74.320618 1332.652588 77.038826 2966.061768 79.054352 12222.171875 81.033722 1981.524658 81.069931 3214.874512 83.049232 1769.053711 84.080994 6674.114258 84.959808 63522.964844 86.09668 3582.412109 86.859024 1604.626709 91.05423 10609.443359 93.07 21468.800781 95.049034 3169.841553 95.085495 10701.459961 101.615387 1701.198975 102.970207 8047.710938 103.054169 45196.09375 105.069939 2501.279053 107.049042 19656.664062 107.085419 8948.325195 109.101517 2034.861206 112.075806 19274.111328 117.069862 1881.107178 119.085243 11594.350586 120.080803 5233525.0 121.065041 8864.983398 121.08419 186908.5 121.101105 107461.289062 123.079979 2150.407959 124.076057 2498.642822 125.98642 9470.798828 131.049225 78721.515625 131.085648 10076.827148 134.096222 7397.337891 135.116867 17654.367188 136.074631 2350.268555 137.107666 2643.185547 138.091171 1900.194336 140.070724 3828.120361 142.981476 1979.342896 143.001343 11869.139648 143.996902 16462.173828 144.98082 2000.206055 145.10083 16707.431641 147.081238 2236.624512 147.116791 1815.700317 148.075455 13329.819336 149.024124 1943.75769 149.048477 3261.279785 149.059845 68749.40625 149.095963 19196.205078 150.064484 2067.68042 156.974564 10331.43457 161.012054 37746.09375 162.091461 534346.75 163.094849 26665.425781 163.11171 40248.984375 163.12326 3459.58667 166.08638 1244380.0 166.958496 3600.049561 167.089813 51521.015625 167.105301 2727.993408 168.997696 2086.533936 172.075562 3060.263428 174.984909 146123.78125 175.98436 3167.205811 179.021683 5756.15332 180.101547 2015.956787 183.053879 2243.634521 184.969299 574058.4375 185.048676 13227.24707 185.92923 2649.881592 185.969055 25920.419922 186.546158 1679.083984 190.086227 18022.701172 191.105576 26170.837891 191.119934 1613.497192 202.979568 10749.632812 203.058746 19184.105469 203.938828 10026.120117 207.985336 14190.767578 208.096802 22216.699219 208.131561 2659.348389 208.169754 11276.432617 209.11702 3907.167236 209.165009 7348.144531 221.069824 2029.20105 226.037628 1819.90979 END IONS BEGIN IONS TITLE=CCMSLIB00016339222 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339222 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339222 SCANS=817 56.965443 860.830872 58.066036 1326.646729 69.070625 789.476013 70.065765 1102.26001 73.065407 1103.712158 84.081429 1390.059814 84.960243 1366.861694 85.367554 872.031799 95.04982 969.939209 95.085617 1107.348999 103.055031 986.703125 105.070709 1646.212158 107.050171 1219.943115 109.065491 1051.759155 111.804428 792.624878 118.32135 859.330811 120.068825 4452.258301 120.080887 150066.140625 121.065598 1115.87439 121.084335 13640.345703 122.666084 807.296326 124.077271 4534.515137 131.050629 1733.241455 131.93219 781.608948 138.09288 1901.244751 149.060043 10342.864258 149.071228 939.724365 150.067764 5890.348633 162.091217 14459.632812 163.096329 1831.734375 164.109222 1584.731445 165.115601 1074.523071 166.065277 1184.848633 166.086258 42399.371094 167.071136 1216.100708 167.091934 5499.599121 167.978745 877.558594 177.056213 1247.269165 179.07251 863.972473 184.971725 1630.306519 190.088531 1391.738892 191.109055 1303.117798 192.104614 4579.986816 203.940796 1257.442139 208.099579 1089.316895 208.136368 6403.633301 209.134979 3681.513428 210.115341 5648.450684 226.956818 1003.075989 END IONS BEGIN IONS TITLE=CCMSLIB00016339223 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339223 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339223 SCANS=818 55.018539 1357.482422 69.07061 1192.804932 70.06601 5581.44873 72.081383 970.806885 79.054703 973.456726 81.034042 1952.326538 81.070389 1301.615723 83.049736 1091.838257 84.08168 4593.141602 84.960136 1318.196777 86.096909 2518.603516 90.055801 4901.533203 91.055222 9140.077148 93.070335 2981.015137 95.050209 1064.242798 95.085999 2896.449951 103.055443 4574.308105 105.070526 1625.851685 107.050308 4956.61084 109.029327 1774.416748 109.066139 956.391541 109.102005 1260.46936 110.072433 2183.273682 116.072144 1903.987183 119.087029 1612.633911 120.08091 491182.875 121.066551 5289.549805 121.084305 48102.90625 121.102661 1252.927612 123.082138 1407.049805 124.075966 13928.514648 125.060501 1057.025269 126.092415 1269.585571 131.049301 7432.76123 131.087006 2262.921631 133.102631 1732.80127 135.045654 1724.091064 138.093124 1969.661743 145.103516 4233.097656 149.059921 14953.054688 149.097321 1551.075439 150.056183 2189.631836 150.067581 4510.435547 161.097733 1136.14209 162.055023 7973.401367 162.091217 49545.722656 163.061996 1006.30835 163.076248 2015.210815 163.097076 8724.31543 163.112808 2896.710938 164.07283 5024.645508 164.106964 11597.817383 165.093231 1160.567261 166.066483 4001.078369 166.086273 122018.71875 167.09079 10899.585938 173.098404 1746.511597 175.028275 1229.041382 184.972183 1509.78125 190.087997 2842.727295 191.109283 4417.338379 192.105133 8549.355469 208.100037 1609.716553 208.136536 5662.203125 209.08197 1281.596191 209.134033 3757.783936 210.114914 5436.741699 210.131561 1767.10437 213.791565 931.950989 228.237839 1126.234619 END IONS BEGIN IONS TITLE=CCMSLIB00016339224 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339224 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339224 SCANS=819 55.01878 931.908875 56.965466 1191.598511 57.034367 866.487122 67.055 1729.414917 69.070686 1701.0354 70.065811 3721.72583 70.34552 798.864746 72.081459 1210.577271 77.700157 799.272522 79.054932 1712.184326 81.034531 1068.683838 81.070778 3626.677979 83.050049 947.222778 83.08622 1209.742432 84.08078 6624.478516 86.097313 5954.258301 91.055023 4252.416992 93.070267 2767.317383 95.049599 1276.50415 95.085991 1725.818115 103.055153 2024.859375 105.070679 1824.566772 107.050407 4479.567871 107.086319 1328.448364 109.029083 908.83905 109.065742 1157.673706 110.061546 853.819031 110.065102 1127.328003 110.072433 6009.212891 111.044617 1356.750732 117.070992 1074.73584 119.086708 1215.132324 120.080872 332290.8125 121.066246 2063.255859 121.084312 34499.238281 121.102562 1975.33606 122.061165 1442.583374 124.076073 9289.589844 131.051025 4656.782715 131.086655 906.637512 133.066269 998.570129 133.102417 1585.222046 145.102356 1859.375366 149.059708 13448.695312 149.071762 1049.334839 149.097549 1656.832764 150.056717 1226.544434 150.06781 5153.351562 161.097687 1760.366577 162.091171 35706.167969 163.097 5337.13623 163.113724 5651.251953 164.07193 1776.686157 164.108917 4365.802246 166.086258 78626.125 167.089951 12584.213867 173.097244 1581.760986 181.09848 1631.842773 184.033432 939.667175 184.970184 1044.794678 190.088196 1847.410522 191.109818 4371.977051 192.105194 5998.631836 201.196365 929.591064 203.939713 961.253662 208.136414 4346.986328 209.083466 1243.520142 209.13414 4325.905762 210.11554 5981.27832 END IONS BEGIN IONS TITLE=CCMSLIB00016339225 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339225 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339225 SCANS=820 55.018326 1093.583618 55.054657 1075.291016 56.314312 838.215088 56.965218 1481.038574 57.034 1263.259888 58.065739 860.122375 61.074661 945.065796 61.472195 828.508972 64.026886 878.927246 67.054535 7599.90918 69.070145 4968.639648 70.065353 5834.644043 72.081062 2083.907471 73.065231 936.499084 75.597145 840.106445 78.901566 1057.402344 79.054413 1934.671265 79.329704 874.801514 80.049568 1710.68457 81.069893 4376.942383 83.060333 974.270142 84.080643 10217.131836 85.064812 1172.836182 86.096382 17113.919922 87.09935 932.80127 90.84391 1589.603638 91.054054 7208.803711 93.069763 5879.020508 95.049034 1676.053833 95.08551 9486.328125 96.080551 1689.980713 97.064552 1247.721436 99.080795 969.402466 99.770935 991.247742 100.241547 891.598633 103.054398 7562.299316 105.069946 2188.676758 106.065239 1106.096069 107.049065 5419.268066 107.085442 2221.470703 109.064629 1582.976562 110.071297 20665.005859 114.831848 947.087036 116.009911 892.111511 117.07003 1097.266724 119.085762 4962.604492 119.782631 968.175964 120.080826 806722.625 121.064789 5145.214355 121.084229 79222.835938 121.101082 3758.693359 122.096756 1053.680298 123.045593 1179.521118 123.067459 1099.327271 123.080452 5260.171387 124.07576 58763.449219 130.065201 1275.192383 130.086441 1327.63623 131.049316 12498.411133 131.085495 2441.111816 132.052429 1519.795898 133.100891 1671.837891 136.112061 2005.72998 137.095932 1283.586426 138.091171 6836.303711 140.106323 1828.846558 145.101212 4774.992676 147.079819 2048.222412 148.075424 1650.558472 148.112106 1749.924072 149.059875 18653.304688 149.096329 1696.388306 150.054535 1532.088989 150.065704 4023.658447 156.076843 1224.085205 161.095963 3966.352051 162.054886 9052.076172 162.09111 88318.75 163.094559 11493.052734 163.111496 4565.583008 164.070328 6495.707031 164.106979 34872.644531 165.090454 3630.390869 166.086166 198031.15625 167.089706 25804.607422 173.096054 1848.2229 177.054306 2339.907227 190.086426 5127.094727 191.106796 6670.907715 192.102066 35554.59375 207.099792 971.688232 208.096756 2460.03125 208.132584 2058.171875 209.079559 1702.299927 209.132614 3329.055176 209.151428 1550.09314 210.111969 25202.822266 210.13063 1034.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016339226 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339226 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339226 SCANS=821 77.039284 5789.506348 79.05471 3188.539795 84.081558 4981.664551 84.96032 441811.25 90.847191 5237.070312 91.054626 11734.469727 93.070419 13184.527344 95.049896 4248.936035 97.316307 2366.114746 102.970703 61728.339844 102.977341 5056.939453 103.054626 58731.515625 105.07061 4393.26416 106.065994 3070.708984 107.049362 13754.306641 108.044846 3337.342285 120.081078 3978561.5 120.980881 13700.223633 121.065041 5024.468262 121.084557 3984.31665 122.060555 2896.21582 125.98645 102361.695312 131.049301 66474.71875 134.060349 4677.672852 134.096329 3365.982666 138.054977 12663.518555 138.090302 2475.148926 143.996933 138965.328125 144.044922 3327.865723 146.060349 6558.186523 148.039307 4100.158203 148.075867 9668.049805 148.085144 4725.852539 149.059784 64572.160156 152.070877 2869.827393 161.012238 4717.083008 162.006516 12224.56543 162.055023 363356.8125 162.091354 521107.1875 164.143936 14835.248047 166.086349 1105463.75 167.013107 4036.88501 180.102386 6099.939453 190.051544 28723.734375 190.067795 3505.143799 190.070694 2865.546875 190.084763 19249.503906 190.124054 2967.019531 191.313461 2598.924805 208.049469 11985.635742 208.063263 6608.998535 208.096191 41776.925781 208.11351 3543.194824 208.130936 19603.904297 208.169449 132935.84375 208.184662 5246.799805 223.330353 2815.386719 END IONS BEGIN IONS TITLE=CCMSLIB00016339227 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339227 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339227 SCANS=822 55.648754 2978.27124 55.982937 2841.733398 56.757217 3169.660156 67.402718 2856.103271 70.317505 3720.517822 70.91777 3146.354736 73.559166 3522.128906 79.402359 3419.688965 80.217957 3529.438477 120.080635 495644.8125 127.416649 3470.280029 131.047943 4976.924805 135.067169 5740.244629 136.075424 12702.138672 138.090683 13322.142578 148.075699 10287.603516 149.059128 8837.770508 162.054459 47980.40625 162.090775 71463.554688 166.085617 154545.59375 190.032883 6772.91748 190.049362 5212.936035 190.122116 13121.303711 208.059998 11199.912109 208.095947 8644.791992 208.132263 45792.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016339228 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339228 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339228 SCANS=823 55.018791 656.81604 55.804317 672.339294 56.0508 782.009033 56.965485 1526.434937 58.066044 988.966736 67.054985 1822.500488 67.101776 693.701599 69.070648 1200.851196 70.065918 3718.666992 81.033829 808.395142 81.070778 1392.053955 84.081665 4431.413086 86.097168 3616.708252 89.133461 900.862244 91.054771 926.71991 93.070183 2841.89624 95.086227 1506.654419 98.25042 835.804016 103.055206 3713.625977 105.071037 1346.193481 106.041977 1074.85437 107.050003 1446.227417 107.086334 1649.204224 110.072098 2944.456787 117.573692 802.400696 120.068779 4954.806152 120.080894 172278.296875 121.066086 4321.617676 121.084251 17691.269531 121.10228 1467.914551 124.075981 8200.166016 131.050644 3688.691406 131.086136 1290.94751 131.60611 873.562622 133.103027 1256.581665 135.117355 1125.338989 136.076447 1161.857788 136.580353 963.303589 138.093033 3836.085693 141.30246 784.580505 145.102005 1663.014404 149.060074 10958.310547 149.069611 1458.320435 149.097153 1318.455688 150.056427 1580.830322 150.067749 6854.86084 161.097672 1288.434082 162.056702 1623.233887 162.091293 20239.080078 163.09758 1023.07959 163.113235 1465.095825 164.109024 3560.168213 166.086243 37661.488281 167.072235 1688.672852 167.091797 3960.481689 175.028122 1260.180176 177.056381 1938.430664 184.033798 1751.920898 184.971863 1133.247314 190.087891 1096.868896 191.108292 1961.206177 192.104965 5267.050781 208.099503 1740.128784 208.136383 6137.109375 209.081604 1700.910278 209.099411 1267.771851 209.135345 3245.729492 210.115189 5423.572754 END IONS BEGIN IONS TITLE=CCMSLIB00016339229 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339229 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339229 SCANS=824 78.202232 3480.943848 80.169067 3501.740479 80.701447 3047.038818 84.960091 10156.928711 102.970108 4444.044434 117.448753 3833.695068 120.080605 318105.21875 131.049454 4002.712158 136.075027 7156.708984 149.058868 6333.729492 162.090622 37185.3125 166.085678 84943.03125 172.926254 3668.432373 174.084625 3382.245605 190.121689 9771.587891 202.579086 3875.204346 208.097641 4499.922852 208.132324 31924.853516 210.254166 4118.19043 END IONS BEGIN IONS TITLE=CCMSLIB00016339230 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339230 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339230 SCANS=825 55.308308 787.885803 58.065506 1204.956055 60.17477 752.101379 61.290241 791.890381 72.081139 1025.917969 73.064972 5206.779785 79.130798 814.699646 84.95961 4121.333008 86.137321 927.723022 90.843842 1621.434937 91.054062 1109.700439 91.834885 851.630188 93.07003 940.444519 94.064865 2087.789795 103.053818 8068.055176 105.069908 1166.020752 107.048996 2295.38208 120.080887 944486.75 121.084251 99982.164062 122.087677 1454.790039 123.97364 1788.571533 131.049286 15537.341797 136.075943 2174.076416 148.0755 1795.811401 149.05983 20896.912109 150.054733 19107.181641 150.064041 1392.434937 154.316498 1059.453491 161.07106 3713.099854 162.091248 121013.476562 163.096039 13892.267578 164.069901 12994.407227 166.086258 262581.25 167.089767 32991.632812 167.977768 1740.690308 171.775864 1015.259521 175.385498 1001.202026 184.969742 1825.816284 185.988327 1816.331299 189.050293 1602.451904 189.065994 19128.634766 189.166748 1133.226929 190.068634 4010.985107 190.086166 4224.732422 190.107162 1106.074341 191.106125 1314.784546 192.06572 5019.513184 208.097626 4597.460449 208.116165 1208.153076 208.132584 7810.521484 208.943344 1104.577515 209.133286 1527.769043 209.153061 1866.612671 210.112915 2165.04834 226.953323 1307.66272 227.231873 1011.094299 END IONS BEGIN IONS TITLE=CCMSLIB00016339231 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339231 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339231 SCANS=826 79.054649 2853.096436 84.9599 991690.125 91.054092 5721.630371 93.070091 6787.875 102.970337 159912.984375 103.054192 30659.931641 107.049187 10119.160156 120.080879 2309956.25 120.980728 46624.242188 120.988678 2361.41333 121.06498 1694.141113 122.060356 3849.074707 125.986343 196841.5 131.049423 28044.710938 143.996933 391057.875 148.075882 3258.938477 149.059921 42667.324219 162.007492 29617.726562 162.091537 265074.84375 166.086472 599385.625 167.013092 9560.292969 175.085037 1532.318604 182.509888 2910.459473 190.086807 7144.388672 206.979721 1621.279297 208.09697 8496.80957 208.134079 3841.460449 210.500656 1603.968872 END IONS BEGIN IONS TITLE=CCMSLIB00016339232 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339232 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339232 SCANS=827 79.204048 0.0 79.204712 0.0 79.205383 0.0 80.355103 0.0 80.355789 0.0 80.356468 0.0 80.3592 1998.334839 80.361931 0.0 80.362617 0.0 80.363297 0.0 81.287575 0.0 81.288269 0.0 81.288963 0.0 81.29174 2772.72998 81.294502 0.0 81.295197 0.0 81.295891 0.0 84.955368 0.0 84.956108 0.0 84.956856 0.0 84.960564 2779.262451 84.963531 0.0 84.964279 0.0 84.965019 0.0 85.902046 0.0 85.902802 0.0 85.903557 0.0 85.90657 2270.066895 85.909569 0.0 85.910324 0.0 85.911079 0.0 90.838707 0.0 90.839531 0.0 90.840355 0.0 90.84446 3636.595459 90.84774 0.0 90.848564 0.0 90.849388 0.0 91.048485 0.0 91.049309 0.0 91.050133 0.0 91.055077 4420.510742 91.059189 0.0 91.060013 0.0 91.060837 0.0 92.50708 0.0 92.507927 0.0 92.508774 0.0 92.512993 2344.926758 92.516365 0.0 92.517212 0.0 92.518051 0.0 93.064919 0.0 93.065765 0.0 93.06662 0.0 93.070023 2383.901855 93.073425 0.0 93.074272 0.0 93.075127 0.0 95.044403 0.0 95.045288 0.0 95.046165 0.0 95.049683 2476.779541 95.053185 0.0 95.05407 0.0 95.054947 0.0 96.292313 0.0 96.293213 0.0 96.294106 0.0 96.297691 1909.209717 96.301254 0.0 96.302147 0.0 96.303047 0.0 103.046326 0.0 103.047318 0.0 103.048309 0.0 103.05426 22738.845703 103.060181 0.0 103.061172 0.0 103.062164 0.0 107.042427 0.0 107.04348 0.0 107.044533 0.0 107.049782 4971.67627 107.055008 0.0 107.056061 0.0 107.057106 0.0 112.066971 0.0 112.068092 0.0 112.069221 0.0 112.075974 12249.249023 112.081558 0.0 112.08268 0.0 112.083809 0.0 120.050964 0.0 120.052208 0.0 120.053459 0.0 120.054703 0.0 120.055954 0.0 120.057198 0.0 120.058449 0.0 120.059692 0.0 120.060944 0.0 120.062187 0.0 120.063438 0.0 120.06469 0.0 120.065933 0.0 120.067162 0.0 120.068413 0.0 120.080887 1828968.75 120.093391 0.0 120.094643 0.0 120.095894 0.0 120.097137 0.0 120.098389 0.0 120.099632 0.0 120.100883 0.0 120.102135 0.0 120.103378 0.0 120.10463 0.0 120.105881 0.0 120.107124 0.0 120.108376 0.0 120.109627 0.0 120.11087 0.0 120.112122 0.0 120.113373 0.0 120.114616 0.0 120.115868 0.0 120.117119 0.0 120.118362 0.0 120.119606 0.0 120.120857 0.0 120.122108 0.0 121.056633 0.0 121.057892 0.0 121.059158 0.0 121.065475 8905.822266 121.071785 0.0 121.073051 0.0 121.074318 0.0 131.037781 0.0 131.039215 0.0 131.040634 0.0 131.049164 22808.304688 131.057648 0.0 131.059067 0.0 131.060486 0.0 134.051056 0.0 134.052521 0.0 134.054001 0.0 134.059891 2676.316406 134.065765 0.0 134.067245 0.0 134.06871 0.0 135.083084 0.0 135.084579 0.0 135.08606 0.0 135.092026 2673.303711 135.098053 0.0 135.099533 0.0 135.101028 0.0 140.056381 0.0 140.057953 0.0 140.059525 0.0 140.070526 60635.578125 140.079895 0.0 140.081467 0.0 140.083038 0.0 140.08461 0.0 148.066132 0.0 148.067841 0.0 148.06955 0.0 148.076385 2596.061523 148.083069 0.0 148.084778 0.0 148.086487 0.0 149.044937 0.0 149.046661 0.0 149.048386 0.0 149.060471 32098.154297 149.07106 0.0 149.072784 0.0 149.074524 0.0 149.091782 0.0 149.093506 0.0 149.09523 0.0 149.10733 124001.0625 149.119385 0.0 149.121109 0.0 149.122849 0.0 152.554428 0.0 152.556213 0.0 152.557999 0.0 152.56694 4561.464355 152.575912 0.0 152.577698 0.0 152.579483 0.0 162.06958 0.0 162.071548 0.0 162.073502 0.0 162.075455 0.0 162.077408 0.0 162.079376 0.0 162.091034 197971.265625 162.108734 0.0 162.110687 0.0 162.11264 0.0 163.56131 0.0 163.563293 0.0 163.565277 0.0 163.573227 2414.111084 163.581161 0.0 163.583145 0.0 163.585129 0.0 164.060486 0.0 164.062469 0.0 164.064468 0.0 164.074432 11249.606445 164.084457 0.0 164.086456 0.0 164.08844 0.0 166.063995 0.0 166.066025 0.0 166.068054 0.0 166.070084 0.0 166.086319 530159.4375 166.101425 0.0 166.103455 0.0 166.105484 0.0 166.107513 0.0 166.117661 0.0 166.11969 0.0 166.121719 0.0 166.131882 17290.265625 166.145203 0.0 166.147232 0.0 166.149261 0.0 172.565887 0.0 172.568039 0.0 172.570175 0.0 172.578781 2281.87085 172.587463 0.0 172.589615 0.0 172.591766 0.0 173.063751 0.0 173.065903 0.0 173.068069 0.0 173.078857 8121.569336 173.091873 0.0 173.09404 0.0 173.096207 0.0 182.587601 0.0 182.589951 0.0 182.592285 0.0 182.601654 2669.217041 182.610992 0.0 182.613327 0.0 182.615677 0.0 190.069427 0.0 190.071915 0.0 190.074402 0.0 190.086838 13688.480469 190.100693 0.0 190.10318 0.0 190.105667 0.0 208.073898 0.0 208.076752 0.0 208.07959 0.0 208.09668 22818.453125 208.112427 2748.754639 208.145096 59850.867188 208.159286 0.0 208.162125 0.0 208.164978 0.0 208.167831 0.0 208.170685 0.0 208.173523 0.0 208.187775 18340.355469 208.204865 0.0 208.207718 0.0 208.210571 0.0 232.317673 0.0 232.32103 0.0 232.324387 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339233 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339233 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339233 SCANS=828 56.965355 6460.67627 69.033791 2845.945312 72.044632 1735.96875 74.096573 1905.572876 77.038918 7555.379883 79.054596 3070.696533 82.07589 1518.64209 84.959808 47375.800781 86.096619 6122.004395 90.05497 45360.738281 91.054184 59966.484375 93.069824 15487.320312 94.064919 3207.965332 95.049164 2134.613281 95.085365 1381.143188 102.970116 12011.658203 103.054115 51458.792969 105.033737 11295.611328 105.045074 1517.483643 105.069984 8243.931641 107.04908 20578.246094 107.085289 2922.732666 110.070923 6831.514648 114.055183 8300.875 118.064674 1793.994507 119.085152 2928.255859 120.080849 5265652.5 120.980438 2166.649658 121.06501 9945.102539 121.084244 179565.703125 123.080696 2124.827393 125.986427 6982.637695 130.065186 7470.45752 131.049255 76510.289062 131.085159 5407.541504 132.052231 3051.193115 133.06485 9346.464844 133.100922 2470.578125 143.997025 16638.945312 145.100815 2020.164795 146.060028 3599.358643 147.080643 2468.911133 147.117325 1762.935303 148.075928 25393.263672 148.11203 7777.935547 149.059875 77422.773438 149.096115 3503.073975 161.011932 3436.276855 161.059464 6790.103516 161.095856 2996.77417 162.091492 594120.25 163.075836 2053.592529 163.094681 24416.210938 163.110336 2982.697021 166.086411 1370593.25 167.069061 2633.533691 167.075134 2072.324951 167.090088 54483.960938 180.137589 5940.15332 189.054276 1583.00415 190.087051 21224.197266 190.122208 1838.330811 192.06546 1885.685303 203.618805 1533.972168 208.097122 20841.960938 208.132996 15858.743164 208.169922 6725.904297 END IONS BEGIN IONS TITLE=CCMSLIB00016339234 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339234 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339234 SCANS=829 69.849884 1897.478516 81.227325 1928.379395 84.952286 2898.091309 84.959908 154137.6875 89.563293 1913.89978 102.970261 16428.775391 113.123734 2669.336426 119.073135 3358.530762 120.080917 932290.875 120.202232 2051.048828 124.075897 3785.601074 125.986488 51046.695312 125.995598 2667.836914 143.986389 3953.167236 143.997131 42598.742188 146.096298 3011.138672 148.075699 20676.041016 152.071091 3118.648193 162.063278 7640.019531 162.070145 4785.363281 162.091553 1090774.75 162.13559 3069.054932 166.086472 420096.6875 176.107849 4009.950928 184.96962 10955.774414 190.086441 61208.328125 190.103409 4660.980469 190.122864 3687.185303 208.097122 359129.5 208.134552 25306.560547 208.170532 2676.657471 208.207932 4231.168457 END IONS BEGIN IONS TITLE=CCMSLIB00016339235 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339235 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339235 SCANS=830 84.959892 586123.0625 91.005684 2336.925781 91.054314 4694.303223 93.070175 5621.498535 93.489937 2455.075195 102.97036 98887.554688 103.05426 18717.474609 107.049225 7574.869629 111.204414 2522.310303 118.032425 2243.458008 120.080902 1682159.625 120.980988 31035.056641 125.986359 115405.742188 130.067413 2447.044189 131.049179 25563.689453 143.996948 229451.78125 148.075562 4275.307617 149.059952 41402.527344 149.071732 1765.918579 162.007385 22205.578125 162.091553 206482.0625 166.086441 472650.03125 167.012924 16825.816406 184.96936 15400.65625 190.08699 6480.300781 208.097427 9942.335938 208.132568 17345.314453 222.819702 2226.411133 END IONS BEGIN IONS TITLE=CCMSLIB00016339236 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339236 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339236 SCANS=831 50.014744 2525.706299 50.201859 3283.486572 54.584263 3137.885254 66.005539 3546.642822 66.411606 3542.25708 78.481087 3278.604248 84.726776 3449.058838 84.959976 14781.358398 111.148476 3437.518555 116.87532 3488.715332 120.080612 303228.625 125.366287 3861.397217 131.049759 5407.647461 136.074799 10825.867188 138.722839 4841.060547 138.919067 3867.124512 143.997086 5110.227051 148.075287 4134.9375 149.058533 4927.405762 159.403397 3624.874512 162.090897 32923.875 166.085709 101292.304688 208.13266 33969.195312 214.31485 3661.204834 END IONS BEGIN IONS TITLE=CCMSLIB00016339237 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339237 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339237 SCANS=832 53.863777 1916.965332 55.054714 2648.252441 57.16843 1449.511963 63.070545 1983.028076 67.054474 2593.87085 69.033928 7623.487793 79.054657 3013.104004 81.07 7011.028809 84.080978 3200.504883 84.959869 146256.34375 87.756676 1918.565918 91.054413 6948.384766 93.069946 6046.325195 94.072998 2104.40332 95.0494 2592.911133 95.085571 3226.30957 96.044464 8552.717773 102.970306 15645.978516 103.054321 10038.353516 105.069939 7448.819824 107.085609 48265.730469 109.064857 3015.981689 109.101303 25407.945312 117.069801 3977.999512 120.057686 2926.585938 120.080856 917263.8125 120.098648 6409.197266 120.980919 3360.915771 123.079918 2384.815186 123.116974 4687.316895 124.083946 2869.651367 125.986366 46172.597656 126.278366 1945.226685 127.268005 1905.674561 131.049438 13356.737305 131.084961 12218.75 133.101181 29446.880859 138.091293 35175.621094 140.106216 4135.416504 143.996887 43309.410156 144.092667 2106.174805 145.100922 14014.533203 148.075882 3365.018799 148.112198 8285.348633 149.060013 10478.475586 149.096634 2163.113525 150.099472 4367.538086 151.111618 7227.432129 160.112061 6366.846191 161.119873 5803.410156 161.132294 7045.73877 162.077347 4210.238281 162.091415 118080.757812 162.105301 4308.521973 162.127136 5688.259766 166.086365 308914.59375 173.132751 15521.838867 173.701599 2167.146484 184.969742 8315.629883 190.086777 4931.663574 190.122528 10550.475586 190.159149 193433.140625 190.177124 3215.681641 191.14325 6484.487305 208.079376 3425.024902 208.097107 7964.811523 208.133362 66578.570312 208.16954 57296.003906 END IONS BEGIN IONS TITLE=CCMSLIB00016339238 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339238 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339238 SCANS=833 77.038734 1676.455688 83.292191 1297.421143 84.959801 849927.4375 91.054131 3438.672119 93.069847 3080.62915 102.970245 173875.515625 103.054047 25105.103516 107.048981 7313.400879 120.080742 1876302.0 120.980774 57619.300781 122.060249 2487.788086 125.986198 161075.375 131.04924 30235.015625 138.110565 1633.299072 138.906219 1664.444092 138.991287 3708.26001 140.07019 22673.365234 143.996765 363424.46875 145.017639 2022.807373 148.075851 2167.959229 149.059753 37379.523438 162.007294 33863.078125 162.091354 239831.34375 163.02829 2951.87915 166.086243 533593.5 167.012924 10416.182617 184.967896 2487.628174 186.043167 3813.624023 190.085419 10740.289062 208.09671 9478.851562 208.133072 22715.392578 208.18837 7704.252441 END IONS BEGIN IONS TITLE=CCMSLIB00016339239 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339239 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339239 SCANS=834 84.960121 8075.339844 91.87812 3875.411865 120.080666 273787.375 136.075684 4272.648926 149.05954 5204.618164 162.090668 35923.972656 166.072861 6107.793945 166.08577 71385.203125 207.196518 3499.829102 208.132828 15396.232422 END IONS BEGIN IONS TITLE=CCMSLIB00016339240 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339240 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339240 SCANS=835 63.667999 3042.01709 67.275101 3537.964355 68.533401 3339.148926 78.776245 3752.822998 84.960075 58063.738281 102.970322 15396.001953 120.080605 403235.53125 120.980576 10687.526367 134.372162 3293.177002 136.075195 17086.5625 143.996323 21011.378906 148.075333 5004.72998 149.058319 4838.464355 162.090591 58024.933594 166.085693 118251.78125 178.223206 3846.894775 185.000748 3783.775391 190.122162 10394.888672 208.09668 7134.303223 208.132614 43380.304688 223.728409 3935.823486 END IONS BEGIN IONS TITLE=CCMSLIB00016339241 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339241 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339241 SCANS=836 51.908184 785.724548 55.054989 1138.198608 56.965416 1068.430176 57.034447 2031.773193 58.065884 1595.0979 60.045174 1683.867065 67.054993 3694.762451 69.034546 917.994995 69.070518 1996.493164 70.065353 6894.419922 72.081093 1006.19519 79.05481 2204.125977 81.070572 3729.931885 83.061073 1370.3125 83.085861 907.204529 84.081627 4173.006348 86.097198 6461.101562 91.054893 3738.845459 93.070671 5632.061035 93.95977 1035.630005 95.049828 1504.039062 95.086533 4128.553711 97.065712 1249.917114 102.985886 1077.997314 103.055054 6030.242188 105.070908 3826.02417 107.050179 5002.189941 107.086555 3538.125244 109.029037 1071.766357 109.102432 5966.272949 110.060867 1018.009277 110.071358 11593.563477 112.076759 4324.947754 116.07193 1375.777222 117.071564 1270.889526 119.086685 4288.404297 120.08091 558207.75 121.065186 6604.137207 121.084274 60348.699219 121.102661 2097.976318 124.075958 13136.046875 125.061188 1011.537598 125.084465 1450.902344 131.049545 8529.758789 131.086884 1927.596191 133.102142 1197.69873 135.081787 1871.191162 135.117645 1378.026611 145.102951 4979.062012 147.082123 3916.688965 149.05983 17632.90625 149.097321 3302.261475 150.067062 5364.949219 156.078293 1448.521484 161.098022 4190.189941 162.056534 2239.368652 162.07872 3385.189941 162.091263 62686.46875 163.076599 1741.524292 163.095291 6840.849609 163.113632 5173.785156 164.072845 9942.431641 164.109329 9717.880859 165.092667 1035.3927 166.066589 4866.083008 166.086273 134947.03125 167.072342 1991.814575 167.091705 15972.09375 173.098053 1713.823975 178.111115 1705.664673 180.140381 2268.451904 184.034225 1244.971802 184.971558 1177.60022 190.089066 1530.793091 191.106583 13923.27832 192.104874 10141.942383 203.943161 966.802124 208.098557 3161.999512 208.133179 6816.75293 209.081726 1853.807129 209.100494 1349.377319 209.11702 2152.443848 209.133743 4246.182129 210.115067 10304.043945 210.130478 4383.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016339242 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339242 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339242 SCANS=837 54.54142 820.37323 55.055035 1527.976562 56.965462 1729.699951 57.034233 3854.495117 60.045074 1151.568604 67.054893 3396.469971 69.034355 1142.869263 69.07074 6143.334961 70.065987 4734.146484 71.050125 1593.996582 71.340111 768.870605 72.081573 1383.178955 73.029366 855.916748 73.065536 841.076538 79.055016 3866.145264 80.050484 1119.297974 81.070709 4819.909668 82.000778 822.225708 82.066002 1085.178589 83.049774 1548.271973 83.061081 861.422058 83.086235 1299.225586 84.044968 1019.712036 84.080902 11606.541016 84.960503 1168.156128 85.029045 989.807373 85.065407 850.695679 86.096428 18436.787109 91.055122 7224.063477 93.069901 6753.780273 94.065903 1176.963257 95.050072 5371.779297 95.085457 6899.877441 97.065544 2277.959473 99.081505 1004.655273 103.054543 3419.074463 105.069908 7041.342773 106.042183 3942.2854 107.05027 8025.084961 107.086639 3700.288818 109.065712 1643.41272 109.102608 4432.70166 110.06105 1193.325073 110.064354 1942.761353 110.071396 21091.433594 111.045761 1479.108765 117.07093 1124.828125 119.086967 8269.837891 120.080887 362456.1875 121.06488 8989.021484 121.084259 37005.234375 121.102966 5529.031738 123.045921 1193.018066 123.082069 4093.292725 124.075874 19222.332031 125.061172 1274.165649 125.450943 874.301208 129.071014 1094.747192 130.087402 1210.121094 131.050995 5447.378906 131.087219 6536.354004 133.065796 1362.498169 133.103088 4493.73291 135.082184 4222.461426 135.118607 1285.481445 136.076965 1726.173706 137.098221 1842.665894 138.056793 1024.283569 138.067581 1326.21106 138.093338 4222.249023 143.086884 1476.286865 143.513977 923.332153 145.06601 1248.187988 145.103012 6389.747559 147.080826 7149.264648 147.118286 3938.622559 148.05368 1194.564453 148.112823 1043.697144 149.059784 23289.970703 149.098053 6816.895996 150.055954 1508.362061 150.067703 4710.640137 151.113098 1269.512817 153.092316 1486.36084 156.078522 1870.030884 161.061752 1492.865479 161.098145 8172.041992 161.134155 1786.394775 162.055222 7682.32959 162.093445 38220.140625 163.042801 929.80896 163.075928 6628.47998 163.097214 5300.079102 163.113876 9246.306641 164.072525 1993.463989 164.10939 11626.628906 166.086197 91772.109375 167.071579 6917.661621 167.090134 11149.790039 167.10791 1147.338989 173.098145 4351.727539 177.057266 4343.410645 181.034592 1122.82605 181.086853 1939.299194 181.101486 1034.061401 184.033554 1018.066406 189.092468 1146.716187 191.071243 1265.749512 191.10939 15308.964844 192.104889 17706.992188 207.102493 1298.157593 207.188034 1247.474121 207.249527 1038.000244 208.100052 4499.108887 208.118454 1172.455078 208.136627 4480.479492 209.083862 4859.300293 209.118149 3351.994629 209.134338 8322.72168 209.154633 1290.92981 210.115356 11388.155273 END IONS BEGIN IONS TITLE=CCMSLIB00016339243 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339243 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339243 SCANS=838 57.247276 2951.641846 79.370049 3620.702881 84.96003 63185.597656 101.293129 3200.552979 102.721436 3801.720459 102.970367 15121.327148 103.053749 3145.723145 120.08062 416209.59375 120.980934 11546.5 125.985947 8294.453125 131.04808 4015.415039 135.067734 5287.861328 136.0755 10913.050781 143.996033 20583.275391 148.075241 7584.027344 149.059311 9347.3125 162.090698 51457.195312 166.085678 125228.179688 190.121445 8648.24707 202.26416 3788.454834 208.132599 45588.011719 END IONS BEGIN IONS TITLE=CCMSLIB00016339244 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339244 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339244 SCANS=839 73.449661 10650.625 103.054764 48805.386719 120.081078 2166356.5 121.084618 17553.628906 131.049347 27429.742188 149.060013 16191.467773 162.091354 236012.5 166.086426 442146.375 179.800293 12021.707031 184.969437 17885.804688 190.08606 11679.785156 190.713898 11845.444336 208.096878 15735.90918 END IONS BEGIN IONS TITLE=CCMSLIB00016339245 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339245 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339245 SCANS=840 50.405594 2617.760254 51.088203 3237.66626 51.453812 3176.19458 81.065933 3989.387207 84.960014 14292.899414 87.549103 3317.022949 95.049286 7489.14209 96.952263 3768.981934 100.144402 3362.994629 120.080605 290570.59375 134.060593 3832.966553 136.075119 15051.541016 148.075027 4687.124023 149.059143 4365.588379 162.090332 28097.304688 166.085678 85944.226562 167.069351 6046.108398 190.121857 7057.512207 208.132294 34341.644531 END IONS BEGIN IONS TITLE=CCMSLIB00016339246 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339246 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339246 SCANS=841 77.643585 1687.82605 80.049637 8060.390625 80.57843 1470.956055 83.049301 2164.762939 84.959862 857237.6875 89.293839 1770.383667 91.05423 3753.947998 93.069725 2618.238281 101.059738 18619.859375 102.970322 177610.625 103.054138 19127.185547 107.049576 6681.331543 108.044456 26825.335938 120.080849 1758325.5 120.980759 57779.886719 122.06028 14368.640625 123.555809 1754.308105 125.986259 167243.703125 131.049179 25761.814453 138.991852 2678.280029 140.070267 3431.070801 143.996933 379104.53125 145.017075 1800.904541 148.075592 8387.432617 149.059769 34130.226562 150.091782 6002.884277 157.47113 2308.577637 162.007706 37196.503906 162.091522 209698.453125 163.027817 2510.502441 166.086411 453906.5625 167.012939 14555.916992 180.102051 18024.515625 186.044067 6147.610352 190.086548 8916.117188 197.30867 1630.31958 208.097153 14887.591797 208.116074 1500.287109 208.133896 10646.566406 208.189957 2561.98877 END IONS BEGIN IONS TITLE=CCMSLIB00016339247 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339247 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339247 SCANS=842 70.066772 482.0 91.054565 462.0 93.069832 543.0 98.060127 589.0 103.054863 5573.0 104.056801 264.0 105.038712 121.0 105.070778 93.0 107.049454 753.0 108.051338 81.0 114.09137 335.0 118.066826 91.0 119.066086 80.0 120.081238 37712.0 121.084457 2368.0 122.087143 152.0 131.048477 481.0 137.107239 76.0 138.128769 494.0 143.060806 83.0 145.072403 80.0 147.117142 83.0 149.061218 156.0 149.104889 190.0 150.115265 78.0 152.072159 108.0 153.04744 78.0 153.069046 102.0 154.073547 589.0 155.078796 77.0 155.153519 119.0 161.106659 301.0 162.11026 91.0 166.086807 568.0 183.147461 315.0 194.117645 93.0 211.143021 795.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339248 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339248 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339248 SCANS=843 51.783592 2754.752441 68.796585 3074.009521 75.439217 3273.6875 84.960121 10007.311523 90.300003 3319.347412 111.052444 3648.952881 120.080597 275376.40625 134.059219 3594.207275 136.075424 14945.458008 143.996552 4130.599121 149.058578 6637.999023 162.090866 40025.675781 166.085754 84261.96875 190.12207 4375.922852 199.0504 3590.611328 208.132248 40252.796875 228.898911 3439.499268 END IONS BEGIN IONS TITLE=CCMSLIB00016339249 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339249 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339249 SCANS=844 56.355675 2032.990601 56.965885 2499.718994 77.03894 5504.663086 79.054451 5771.65332 80.404411 2874.744629 84.959892 68272.039062 85.06488 2938.065918 90.846199 2969.573242 91.053879 14104.048828 91.622849 2803.147705 91.886703 3511.964111 93.069977 13310.444336 102.970528 8280.229492 103.054192 66610.789062 106.065056 18310.677734 107.048935 19623.183594 110.060165 7226.83252 120.052582 9981.750977 120.057671 17578.787109 120.062828 46262.222656 120.066925 29250.080078 120.080887 7185156.5 120.095146 46666.640625 120.098816 51853.714844 120.104118 16508.085938 120.115089 13803.158203 121.084244 3416.770752 122.060417 5728.311523 125.986626 21143.640625 130.065048 4093.331055 131.049271 121977.796875 134.060104 7019.882324 143.997513 19542.433594 148.075562 56687.023438 149.059799 84142.5625 152.071136 13458.879883 162.091476 866393.5 162.127518 8667.863281 166.057281 14455.041992 166.063049 9857.111328 166.086426 1985042.625 166.109695 11314.083984 166.11557 13944.94043 172.074875 3673.984863 190.085739 25071.425781 190.12262 15306.526367 208.097275 47138.625 208.132889 100510.601562 208.16626 5177.001953 208.173203 7460.685059 208.206238 206406.96875 208.226654 5293.887207 210.892029 3045.473145 END IONS BEGIN IONS TITLE=CCMSLIB00016339250 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339250 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339250 SCANS=845 80.049667 7780.269043 83.049194 2552.024902 84.959846 631609.0625 90.84623 1587.48999 91.054298 11941.663086 93.069809 12483.917969 94.478592 1808.675659 95.049065 2738.367188 101.059586 18405.722656 102.519577 1822.641113 102.970322 134373.953125 103.054161 65224.59375 107.049118 15569.791016 108.04451 33624.160156 119.072556 1920.299438 120.080833 5094251.5 120.980644 45900.035156 121.064888 2970.711182 122.060013 13336.738281 125.986244 117800.53125 130.065109 2749.479004 131.049179 75804.148438 137.107986 2738.584473 138.11084 2339.241211 140.070007 14538.464844 143.996902 278437.0 148.075974 18044.353516 149.059784 76199.109375 150.091736 13647.120117 162.007523 27090.355469 162.091476 622421.875 166.08638 1344189.75 167.012817 8239.235352 180.101868 17190.644531 185.96904 1848.858154 186.045242 2639.986084 190.086426 16483.203125 208.097229 32326.746094 208.114929 3941.678467 208.132416 16073.352539 208.189392 23169.630859 END IONS BEGIN IONS TITLE=CCMSLIB00016339251 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339251 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339251 SCANS=846 76.186821 3214.92041 84.960274 4936.590332 120.08065 249594.703125 131.04895 4061.66333 162.090607 32027.59375 166.085678 75246.390625 208.132202 13128.685547 224.282166 3763.75 END IONS BEGIN IONS TITLE=CCMSLIB00016339252 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339252 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339252 SCANS=847 50.046352 774.712036 55.018532 2116.841797 55.054974 1488.709351 56.050217 1438.05481 56.965534 2070.456299 57.034405 984.638855 57.070496 1185.689819 57.110249 866.178162 58.065907 1657.584473 60.042458 893.255371 60.045189 2168.179688 60.970898 1028.705688 67.055008 4207.763184 69.034035 983.74585 69.070229 9243.807617 70.065483 12636.589844 71.05011 887.231262 72.08107 8023.52832 73.065437 942.545715 73.807358 818.047852 79.055 2073.637451 81.033958 2193.371338 81.070633 4435.376953 83.050102 1477.375366 83.086205 982.985779 84.080856 23074.029297 85.065353 1677.661743 85.08474 1043.942139 86.096512 31038.521484 87.100334 1775.607544 90.056129 1710.333496 90.844437 1264.519409 91.054138 7129.981934 93.034164 1323.34668 93.070732 6177.833984 95.049706 2176.253662 95.086456 5175.971191 97.065514 1269.878784 103.055367 7643.057617 105.071045 6153.67041 106.042114 1165.474976 107.049644 7079.525391 107.085983 1814.012817 109.029282 1734.477661 109.065643 1849.37793 109.102333 4527.418945 110.060234 1202.025024 110.071396 27082.056641 111.075439 1357.848145 112.076004 1117.171265 116.071709 1743.914307 117.070915 1418.093262 119.049973 1104.699585 119.087303 4640.505371 120.073021 36714.027344 120.080925 691966.0 121.06559 8242.354492 121.084305 75077.265625 121.102745 8164.793945 122.088715 1691.908081 124.075745 12510.523438 129.103897 8484.820312 130.087448 3703.685303 131.049255 10335.595703 131.087433 4473.395996 132.053894 1408.925781 133.066177 1139.266235 133.102844 4400.479492 135.117813 1635.207886 137.060928 1046.916504 144.082535 1485.616577 145.102356 4102.572754 146.097763 1229.277588 147.081726 1292.076782 147.117126 2119.320068 148.077042 1875.48645 148.112976 1435.890259 149.059891 25393.853516 149.087509 1053.426758 149.098038 5051.730957 150.055847 1955.808594 150.06723 4681.466797 153.092285 1112.979248 156.079346 3862.542969 161.097565 1849.422241 162.055222 2799.488037 162.091309 78154.328125 163.062012 1080.743896 163.076614 2015.293335 163.09668 13552.582031 163.113373 5711.830566 163.125061 1527.842041 164.070557 28919.611328 164.106949 12108.751953 166.067062 6017.897461 166.086288 176463.046875 167.075119 2559.976562 167.091736 20823.789062 173.098495 4400.447266 177.057434 4598.15332 189.093246 4112.279785 190.088394 1296.08252 191.109192 8704.628906 192.101913 16800.248047 202.899719 996.110352 208.100266 1723.126465 208.136276 7483.343262 209.082047 3127.69458 209.102386 1247.430664 209.131958 15469.194336 210.111786 12370.737305 END IONS BEGIN IONS TITLE=CCMSLIB00016339253 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339253 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339253 SCANS=848 55.05505 5266.703125 71.049774 7872.319336 71.363556 2983.114258 82.211792 3326.469238 82.695412 3275.307617 94.807892 3245.317139 98.729729 3306.409912 112.353836 3703.846191 120.080658 235850.71875 131.04805 3922.532227 134.059769 10801.889648 135.067383 18187.84375 136.075256 90248.515625 138.090927 106189.210938 146.097015 4444.213379 148.075226 27660.03125 149.059189 5806.268555 152.070312 11634.399414 153.078323 4768.241699 162.090668 47219.957031 162.126968 11487.835938 164.106689 11691.702148 166.071854 3228.126465 166.085663 76608.734375 180.13736 13814.615234 190.085526 13991.875 190.122009 134032.703125 208.097626 10655.539062 208.132523 334188.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016339254 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339254 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339254 SCANS=849 56.965672 3325.233887 84.960106 202828.609375 97.507492 3537.094971 102.970291 54014.140625 103.054344 6187.608887 111.6101 3479.18042 120.08062 422058.125 120.980667 28924.085938 125.986069 24477.503906 134.059723 3966.224854 135.068146 6984.976562 136.075348 13574.616211 138.990768 4617.65332 143.996292 67191.773438 148.075302 10268.484375 149.059555 6901.977539 162.006638 18842.675781 162.090714 56141.726562 166.073471 4205.369629 166.085617 109462.234375 167.012192 11359.291992 186.04657 4070.336182 208.095596 4474.684082 208.132339 44207.996094 END IONS BEGIN IONS TITLE=CCMSLIB00016339255 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339255 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339255 SCANS=850 50.051746 2729.611816 51.702061 3121.940674 52.189335 2874.39209 57.638165 2810.768555 59.000832 3025.994385 62.552734 2881.422119 64.608871 2945.527588 81.679459 3241.993164 83.802513 3548.300293 84.96003 12184.826172 85.130127 3056.421631 91.883102 3479.541016 102.970863 4850.710449 120.08062 281249.8125 136.075027 10084.584961 138.452576 3376.375244 143.996689 4849.407227 149.058487 4794.146973 162.090637 30690.294922 166.085663 79094.117188 190.121307 6069.962402 192.418015 4190.839355 208.13269 29448.873047 END IONS BEGIN IONS TITLE=CCMSLIB00016339256 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339256 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339256 SCANS=851 52.202759 3011.175049 61.132515 3390.1604 78.632805 3244.389648 84.9599 5113.612305 110.688461 3631.641846 120.080658 230209.859375 131.048874 3715.188477 134.888245 3734.443848 136.07515 5378.200684 143.996307 6534.310547 148.074341 5550.514648 149.060165 4150.069336 149.801224 4636.365234 162.090668 28438.943359 166.085587 81504.3125 167.760284 3433.300537 186.779617 3704.987549 208.132355 15941.915039 END IONS BEGIN IONS TITLE=CCMSLIB00016339257 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339257 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339257 SCANS=852 52.378891 1818.500732 62.663536 1971.473633 64.302017 1813.653076 72.04483 1976.99707 77.035095 1944.714966 79.054352 2931.445068 84.080894 3298.75293 84.955765 2208.705566 84.959854 142911.96875 90.846359 4032.462402 91.054489 8577.692383 95.085342 3153.065186 96.088982 3016.778564 102.970306 18234.625 103.054092 22237.080078 103.209175 2103.163086 105.070541 2765.218994 106.064888 3909.395996 107.049126 5988.133789 110.060211 5419.627441 120.043556 2557.103516 120.062904 14464.461914 120.06691 11126.49707 120.080887 2175898.75 120.095253 11990.413086 120.098846 15310.758789 120.980972 3364.087646 122.060715 3992.002686 124.120461 5233.730469 125.986282 43441.164062 130.06543 2889.821289 131.04924 39173.34375 134.0271 17222.158203 134.060242 5487.998047 134.096664 2712.084229 135.044281 5886.306152 138.817795 2627.838135 140.576828 2439.946533 143.996964 33806.566406 145.100632 2765.137695 148.075089 10962.831055 149.059692 20762.806641 150.100433 3242.23999 152.070801 12076.449219 155.599792 10397.466797 156.101242 3237.470459 162.091507 268588.9375 164.106598 5543.420898 164.604431 6072.205566 166.086441 552108.8125 166.115982 3752.48877 176.107513 3450.971436 184.9702 4946.221191 190.085999 14875.350586 190.122009 14093.568359 207.637161 2543.517822 208.096893 46318.382812 208.132965 74694.390625 208.169403 10557.333008 208.206223 37296.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016339258 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339258 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339258 SCANS=853 77.038757 5398.585938 77.245262 2392.119873 79.054436 3914.496338 84.467033 2694.627686 84.959877 506427.1875 90.846649 2974.543457 91.054588 7588.591309 91.904572 3659.15332 93.069878 10937.621094 95.04895 6165.076172 102.970329 96248.046875 103.054169 56612.121094 107.048691 15743.102539 120.080872 4175747.0 120.980759 35514.605469 125.986389 87596.0 130.064743 3339.387695 131.049271 63400.59375 143.996933 221265.1875 148.076263 12547.606445 148.700653 2740.092773 149.059784 74683.625 149.427002 2787.031006 162.007095 18255.601562 162.091492 497412.1875 166.086426 1101560.375 167.013 12137.326172 184.969971 9965.392578 190.08606 11550.054688 208.097946 15926.894531 208.133408 9737.756836 219.223618 2700.830811 END IONS BEGIN IONS TITLE=CCMSLIB00016339259 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339259 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339259 SCANS=854 70.065544 90.0 91.053833 205.0 93.069786 311.0 98.060585 164.0 103.054413 3045.0 104.059273 249.0 105.045891 122.0 107.050011 343.0 114.093048 175.0 119.074181 146.0 120.03521 131.0 120.080933 24603.0 121.084435 1724.0 122.085289 218.0 123.091667 168.0 131.048981 534.0 138.128754 125.0 147.090698 102.0 149.059204 139.0 150.548706 76.0 154.072327 140.0 155.156128 80.0 162.093582 89.0 165.1026 195.0 166.087433 400.0 183.151749 103.0 211.148438 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339260 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339260 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339260 SCANS=855 55.96563 3109.63916 58.254059 2990.487305 66.046547 3050.457031 68.809448 3723.416748 74.34063 3237.74292 76.396568 3532.751221 76.51207 3221.745117 107.049629 3942.68042 108.068024 3424.140869 120.080681 507865.46875 134.05986 7438.371094 135.067459 4468.296387 136.075546 12737.844727 138.090652 6629.261719 148.07518 7684.033203 149.059219 8478.727539 162.054443 85938.671875 162.090805 74011.648438 164.106735 5223.130859 166.085754 166581.53125 190.031342 4337.73877 190.04863 4473.874023 190.085419 7553.879395 190.121689 21152.464844 195.989426 4806.444336 208.059601 12400.022461 208.096497 14177.12793 208.132111 50482.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016339261 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339261 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339261 SCANS=856 84.959862 154664.84375 86.096619 2218.706543 87.852173 1110.316772 91.054161 1786.0979 93.069748 1459.155884 102.970367 24994.376953 103.054024 9848.052734 107.049141 8496.521484 109.027794 1285.342407 120.080879 715755.75 120.980713 11109.132812 125.986382 29508.630859 131.049286 10969.078125 143.997055 52150.585938 149.059875 35975.621094 149.107483 4929.146484 162.007904 2473.03418 162.091537 102288.960938 166.086456 212428.375 167.071075 1431.39502 174.983841 1649.177368 183.933228 1450.235474 184.969391 14578.388672 190.086288 6025.128906 208.097504 14812.28418 208.115494 2276.554688 208.131973 34658.183594 208.170776 4302.006836 208.189072 6704.057617 END IONS BEGIN IONS TITLE=CCMSLIB00016339262 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339262 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339262 SCANS=857 53.817047 2806.592773 84.960098 4862.982422 120.080681 277409.46875 136.074783 5043.792969 162.090759 46506.695312 166.085648 81299.421875 208.132996 16634.876953 210.370392 3332.381104 END IONS BEGIN IONS TITLE=CCMSLIB00016339263 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339263 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339263 SCANS=858 56.421822 23742.65625 90.854141 22877.816406 103.054169 66262.78125 120.08062 8722924.0 123.907784 31837.738281 126.186958 26705.677734 131.048721 125832.546875 135.067795 60103.785156 136.075287 181121.609375 148.074875 82661.015625 149.059479 140732.546875 162.090759 1125047.875 164.107254 34613.382812 166.085709 2589207.75 190.121872 46932.453125 195.044785 29224.853516 208.097168 28850.392578 208.132675 365298.59375 212.238541 26806.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016339264 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339264 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339264 SCANS=859 51.023861 7212.404297 55.589184 4535.105957 56.597317 4531.535645 56.965595 11346.307617 58.972672 5477.351074 62.604801 5414.94043 77.039093 17984.400391 79.054871 5484.978516 80.668648 5359.905273 91.054207 42721.640625 93.070412 8881.620117 103.054077 69128.90625 107.049278 31317.558594 119.072617 11728.05957 120.08062 13776841.0 131.048889 132878.0625 143.561508 8378.31543 146.063705 6172.361816 148.074982 34982.136719 149.059158 256708.515625 152.064163 37631.320312 152.566071 38762.351562 161.070404 40872.613281 161.571564 47470.519531 162.090759 2247571.75 163.572723 24006.166016 164.074142 72646.585938 166.085648 5390885.5 172.57753 63098.351562 173.07933 158569.265625 173.579727 24625.412109 190.085526 33558.402344 208.041473 14268.126953 208.095779 63062.863281 208.132126 8130.124512 END IONS BEGIN IONS TITLE=CCMSLIB00016339265 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339265 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339265 SCANS=860 61.673969 3591.664062 84.048973 3358.165527 84.960304 5458.476562 85.357834 3166.564209 91.883263 3409.478516 96.307961 3920.287598 102.9702 3928.58667 103.054176 5867.517578 119.015984 15597.681641 120.080627 476591.15625 131.049194 4733.930176 134.060043 7706.050781 136.074905 14774.693359 138.091034 5800.336914 148.075394 5634.520996 149.058762 7953.4375 162.054596 13023.600586 162.090607 71548.679688 165.283051 3688.609131 166.071136 6720.816406 166.085632 141863.015625 190.084869 6077.905762 190.121597 15508.646484 191.036331 11136.09668 208.059052 8197.1875 208.095383 6217.488281 208.132278 48740.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016339266 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339266 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339266 SCANS=861 84.081085 13825.844727 84.959908 678184.75 86.096588 6372.165039 91.907265 2389.867676 94.065605 2452.900391 102.970352 127969.71875 103.054466 4440.052734 107.049271 3864.01001 120.080917 467447.875 120.981003 52009.378906 121.065292 2660.631836 125.98632 116662.304688 129.102097 4866.009277 131.049316 6178.875 138.110245 2150.193359 138.991867 3678.31665 139.122589 2716.173096 143.996964 255486.078125 149.059647 19566.267578 162.007721 32189.683594 162.091553 56338.621094 166.086502 130489.296875 167.012939 19679.59375 191.154846 5998.463867 208.098709 2167.163818 208.133102 13236.125977 208.185593 6547.276855 END IONS BEGIN IONS TITLE=CCMSLIB00016339267 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339267 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339267 SCANS=862 72.525459 5848.606934 84.960411 11759.131836 87.146622 5743.631348 91.055832 5134.63623 103.054749 20591.373047 120.081223 918711.8125 121.084724 14669.138672 129.268768 5243.242676 131.049271 10893.416016 131.781998 5243.975586 137.874435 6255.790039 149.05983 12679.625 157.29158 5003.615234 162.091583 108452.445312 166.086517 191077.953125 166.099945 11976.161133 184.969391 14757.719727 190.288315 5748.652832 213.681351 5464.998047 END IONS BEGIN IONS TITLE=CCMSLIB00016339268 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339268 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339268 SCANS=863 50.802906 10445.193359 51.023857 11592.983398 52.792732 11540.257812 63.230679 12484.359375 65.509598 12484.458984 77.039017 47587.589844 84.40052 13003.083984 85.187828 12814.831055 90.906502 13600.264648 91.054771 84632.890625 103.053932 173830.765625 107.049477 94599.210938 120.080627 31617556.0 131.048813 367986.3125 134.059982 16832.074219 135.06749 32767.412109 136.075607 137116.15625 138.469162 15041.780273 148.075043 134229.890625 149.059204 649444.3125 152.565933 15608.136719 162.090775 5312403.0 164.074783 62905.34375 164.107178 22749.322266 166.085663 12121541.0 172.578079 60631.171875 173.079529 143886.90625 184.175644 14575.042969 190.085602 113899.59375 190.122208 51299.453125 208.096649 132682.890625 208.132462 503364.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016339269 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339269 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339269 SCANS=864 53.929218 3576.101807 57.904625 2930.789062 63.724384 3757.601562 63.800819 2984.202637 77.233376 3442.411865 84.960533 3094.0896 98.967468 4058.854248 103.054199 5131.62793 110.401939 3742.89624 111.504814 3249.484375 119.015526 7049.531738 120.080673 375672.625 124.798889 3182.953857 131.048141 4807.853516 134.059937 23864.666016 136.075394 12051.708984 138.091064 6764.608398 143.996689 3879.592041 145.651886 3306.013672 148.074951 5383.035645 149.058762 5427.966309 155.864563 3447.055176 162.054672 20165.376953 162.090881 60452.230469 166.085754 126092.25 190.121964 8644.415039 208.060013 7808.819336 208.097763 7928.449219 208.13208 30088.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016339270 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339270 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339270 SCANS=865 50.230175 2939.481201 84.960274 9010.264648 86.001846 3112.410889 87.044037 3458.804688 96.998146 4404.865723 103.054016 7859.929688 120.080688 681848.1875 131.049469 6152.796875 134.060333 5510.150391 135.066772 4402.145996 136.075317 21235.880859 138.091293 13214.022461 148.075119 12023.00293 149.059586 11317.234375 149.1064 4315.297363 153.851929 3050.529297 162.090805 96467.203125 166.08577 220494.078125 180.120911 5616.109375 190.031433 12868.088867 190.121979 23201.978516 208.098022 11614.658203 208.132446 61558.207031 END IONS BEGIN IONS TITLE=CCMSLIB00016339271 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339271 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339271 SCANS=866 50.690269 2697.892334 51.309135 2852.930664 51.566879 2847.038574 52.948029 2584.007812 61.325504 3390.238525 63.516983 2656.635254 73.715675 3212.875244 74.599281 3945.012207 83.311165 3726.095947 84.960182 7017.958496 89.420349 3474.423584 105.99765 3123.810791 120.080658 324354.875 121.028358 10841.916992 121.101334 6107.696777 130.070312 3564.587891 131.048935 3960.838623 135.067352 6204.602051 136.075165 26931.822266 138.090881 27437.914062 143.996109 6918.058594 148.07486 12514.779297 149.059235 4004.390137 162.090591 49269.8125 166.08577 112842.539062 184.096085 8463.984375 190.086395 4127.331055 190.121643 22201.048828 208.096756 7283.46875 208.116348 5003.072754 208.132523 132310.03125 211.603592 3383.433594 END IONS BEGIN IONS TITLE=CCMSLIB00016339272 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339272 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339272 SCANS=867 54.43066 3672.193115 65.543274 3207.242432 78.830147 3049.313477 84.960129 8005.291992 91.055077 4846.962402 102.055313 5069.600098 103.05455 7083.34082 109.976974 3478.282471 120.080666 429622.40625 131.049423 5539.236328 136.0755 13127.236328 138.091461 11706.918945 148.023041 9967.902344 148.075455 8726.929688 149.059021 4348.919434 162.054642 10839.244141 162.090775 66293.390625 166.085709 150269.953125 167.081146 9669.166016 169.450363 3849.776367 190.032516 5606.407227 190.122849 13565.896484 208.059845 8418.966797 208.095963 7855.388672 208.132217 43151.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016339273 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339273 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339273 SCANS=868 53.039185 2080.801758 55.018528 9313.71582 55.054943 19238.607422 56.050232 3072.473877 56.058304 1585.539673 56.965458 2889.638672 57.034157 3022.832764 57.070496 2965.835938 59.049755 3651.095215 59.661911 1370.167603 60.045177 2500.557861 60.958351 1523.630493 60.991432 6699.625488 64.591232 1333.164429 65.038948 1867.513062 67.054787 22883.177734 67.153564 1626.752319 68.050041 2805.27832 69.034088 8107.861328 69.070496 14555.859375 70.065781 12425.493164 71.049751 7948.69873 71.852592 1968.17627 71.856567 1519.108276 72.08139 3008.939209 73.065414 2414.639648 76.039803 41041.277344 77.013664 1486.300171 79.054657 29072.847656 80.04995 9251.664062 81.033981 12892.045898 81.070267 27106.046875 82.065666 2157.236084 82.073631 1863.375122 83.049461 10046.53125 83.086029 9036.888672 84.0448 10343.373047 84.081131 9017.290039 84.960106 47789.21875 85.028816 2551.222412 85.065186 8015.611816 86.059738 1371.827026 86.09671 1515.001953 88.986473 2066.629395 89.059959 1698.584106 91.05455 37448.277344 92.049683 1719.223511 92.057999 1834.209473 93.070267 31584.603516 94.065475 10391.275391 95.049492 14517.568359 95.060585 2309.102051 95.085869 20164.21875 96.044876 3766.260254 96.081123 2634.622803 97.02845 2661.23877 97.064972 7084.002441 97.101501 3162.474609 98.060265 2767.658691 99.044304 3144.600586 100.112396 13418.96582 102.970566 3619.527344 103.054451 29165.082031 105.044945 1481.753662 105.070114 128347.65625 106.065498 2595.224121 106.073364 10058.155273 107.04953 15709.743164 107.085815 20526.751953 108.044739 5566.776855 108.080429 1598.380371 109.065193 12285.488281 109.101517 8087.651367 110.060112 3960.165527 111.044075 3662.068115 111.080406 3154.464111 115.054703 2295.419189 115.963905 1940.990356 116.971619 1624.7323 117.069962 11375.959961 117.959496 1522.139526 118.064964 12947.787109 119.06855 2819.88916 119.085442 15494.601562 120.080818 1057800.25 121.065376 15419.498047 121.077225 3506.876709 121.084167 85917.84375 121.101051 10404.121094 122.059807 3203.49707 123.043976 5631.958496 123.08046 8027.794922 124.075592 3697.947021 125.095848 6353.982422 125.986511 7734.108398 129.06958 2652.011719 130.064926 7023.471191 131.04924 18472.109375 131.085587 10418.34668 132.080856 2196.415527 133.064713 12422.927734 133.101135 10628.714844 134.05983 7432.583984 134.096451 13786.113281 135.043961 2387.86084 135.080368 8636.630859 135.116516 3888.399414 136.075714 6154.072754 136.112183 3117.686035 137.059631 2734.500977 138.091629 1619.673706 141.191895 1527.264282 143.084839 2217.213135 143.996597 8843.472656 144.080383 2110.336914 145.064316 1798.974243 145.101028 9880.418945 146.060043 6525.871094 146.09639 2107.78833 147.044296 2207.438477 147.080582 15841.014648 147.116333 9343.722656 148.075241 7881.768066 148.111038 2648.536377 149.059601 15129.873047 149.070953 6050.388672 149.095871 14489.013672 149.10675 3186.093506 149.132294 2391.040527 150.054672 6266.113281 150.090988 3446.648193 151.075043 1711.967041 151.111755 2236.781494 152.070312 2067.985352 160.075638 2293.622803 161.030045 2641.197266 161.080322 2195.31665 161.095779 7540.542969 161.132492 3931.827148 162.054474 5882.909668 162.09108 110617.492188 163.074783 3931.577393 163.09465 15442.770508 163.111404 7199.783203 164.069901 6297.955078 164.082489 2831.003418 164.107071 14029.766602 165.067551 2297.988281 165.126724 2942.95752 166.08609 214730.78125 167.08931 17086.130859 167.104034 2468.444092 170.060135 2691.658203 174.984833 2290.43042 175.03894 1988.13916 175.078461 7460.671875 179.118011 1870.432007 180.101608 7448.984375 181.097855 3282.411377 184.969208 2714.73291 188.070251 3256.240234 189.058929 1762.355835 189.074097 13050.444336 189.089233 3787.462158 189.126877 6027.41748 189.164566 2057.907715 190.033325 1530.313843 190.086227 12620.96582 190.106552 1804.708252 191.081635 3813.036377 191.107025 7105.40625 191.142685 3933.879883 192.064926 3638.285889 192.10083 2485.773682 206.081741 3565.89917 206.100342 7241.771973 206.11734 3486.742676 206.154099 1970.243774 207.062775 2661.587402 207.080536 3657.719482 207.112778 17084.582031 207.137756 13527.851562 208.094666 24751.564453 208.133423 9227.131836 208.169769 6067.484375 209.092926 8017.808105 209.112671 5125.345703 209.128937 14066.165039 209.153458 8693.029297 210.0755 6209.750977 210.092926 4178.62793 210.111069 18976.390625 210.14801 3868.434326 END IONS BEGIN IONS TITLE=CCMSLIB00016339274 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339274 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339274 SCANS=869 77.03933 10553.182617 79.054916 9298.594727 80.05024 5046.694336 84.081818 3554.242188 84.96032 455155.6875 91.054825 31001.75 93.07032 33453.800781 95.049728 15609.822266 102.97065 59984.21875 103.054558 160714.90625 105.070526 7962.789551 107.049355 37895.160156 118.065453 5711.337891 120.081047 10879472.0 120.980835 11311.320312 121.065193 9253.091797 121.084518 4785.97998 125.986435 114860.84375 130.065186 8241.405273 131.049301 161586.625 134.060272 13237.27832 138.05426 16073.710938 143.985504 8079.258789 143.996933 158944.265625 146.059601 5152.959961 148.039703 5634.381348 148.075409 30828.789062 149.059753 151446.625 162.007294 10274.523438 162.055084 552129.75 162.0914 1375361.375 164.14389 22242.480469 166.086349 3037570.25 167.013504 4061.749756 180.102814 4815.96582 190.051605 35674.761719 190.066757 5300.873047 190.069687 4917.195312 190.084961 41102.984375 206.043533 4226.903809 208.049026 17990.398438 208.06398 6328.647461 208.096039 58057.691406 208.133835 12827.460938 208.169296 215330.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016339275 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339275 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339275 SCANS=870 51.12709 8687.884766 56.917721 6669.217773 68.680466 10500.896484 78.715714 7307.634766 84.96035 15561.660156 86.516693 6726.102051 93.070305 7169.036621 99.311768 6103.391602 103.054764 22474.207031 107.491386 6364.927734 113.509125 6588.47168 120.08123 1269316.0 121.084656 20974.234375 131.049667 17007.6875 149.059601 10067.832031 162.091766 132689.734375 166.072418 16563.943359 166.086533 306345.0 174.985901 7600.868164 192.296265 7791.104004 208.097504 9227.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016339276 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339276 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339276 SCANS=871 53.585129 8623.918945 70.246826 8080.138184 84.960503 21853.699219 103.054886 39914.421875 106.976982 9598.395508 107.049355 10323.885742 120.08123 1862416.5 121.084305 30217.654297 131.049454 25239.433594 138.809219 8920.863281 149.060287 12911.787109 162.091446 203780.078125 166.086578 399027.875 190.0867 9466.213867 204.225693 10099.311523 208.095734 9414.084961 227.510208 8978.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016339277 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339277 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339277 SCANS=872 53.607277 2844.541748 84.960144 4960.010742 91.882507 5127.420898 97.591461 3198.505371 103.054115 6887.280273 106.807869 4052.514404 120.080627 509628.46875 131.048157 8345.418945 134.059494 7101.455566 136.075378 16097.651367 138.091202 8241.62207 148.075241 4918.629395 149.059464 10196.410156 162.054367 9226.548828 162.090607 76626.84375 166.085754 179249.546875 190.032074 6111.999512 190.085052 4856.828613 190.121933 18656.445312 208.060135 10004.736328 208.096161 9726.50293 208.132431 48379.246094 END IONS BEGIN IONS TITLE=CCMSLIB00016339278 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339278 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339278 SCANS=873 53.769291 2981.973389 54.258816 3416.323975 58.034161 2917.554199 58.037098 3103.472412 84.960274 5896.957031 103.054779 6304.279297 109.950752 3564.546875 118.945053 4510.574219 120.080658 624081.6875 131.048431 3495.759766 135.0672 5126.148438 136.075317 16337.588867 138.090851 14016.586914 143.996124 5138.980469 148.075241 5976.692871 149.059219 13838.041992 149.106766 6536.139648 162.077652 6570.87207 162.090851 95021.007812 166.085754 211335.140625 171.3815 3650.168457 190.031342 35024.394531 190.122177 22494.658203 208.059204 4206.104004 208.096664 12886.755859 208.131851 50873.371094 END IONS BEGIN IONS TITLE=CCMSLIB00016339279 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339279 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339279 SCANS=874 59.911346 5207.519043 66.753723 5348.320801 79.981865 5444.692871 89.487152 5408.663574 91.054642 12213.28418 103.05423 45946.886719 107.04908 15482.213867 120.080605 4992741.0 131.048706 60900.398438 135.066849 13911.323242 136.075073 57771.230469 138.091278 29787.720703 145.917526 7223.76416 148.075287 34572.105469 149.059113 89106.5625 149.106491 11540.847656 156.240112 6212.195312 162.090714 655193.75 164.105484 11197.536133 166.085648 1629907.625 180.137222 9020.387695 190.085464 13818.918945 190.121597 41240.425781 192.312698 6580.243652 208.09671 25826.148438 208.114105 12580.297852 208.132126 136452.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016339280 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339280 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339280 SCANS=875 53.676971 2708.916504 56.965836 4046.550537 79.767265 3171.767334 84.96019 148428.375 86.499397 3661.602783 102.970505 37699.761719 120.080772 191240.96875 120.980759 23038.988281 125.985718 19422.595703 138.991287 6630.075195 143.996414 60449.023438 162.007065 20299.652344 162.091309 21451.113281 165.446777 3620.504639 166.086014 59244.953125 167.012115 4315.105469 190.122284 4164.524414 191.043854 3600.251465 208.097504 6149.780762 208.132996 17780.455078 END IONS BEGIN IONS TITLE=CCMSLIB00016339281 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339281 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339281 SCANS=876 50.706486 3342.508545 53.024853 3054.087402 63.322113 3434.82666 84.960251 6651.272461 103.054359 4496.299805 104.960686 3555.372559 120.080681 290647.375 121.028099 6322.938965 121.101089 7831.214844 131.061401 3493.55249 134.972549 3828.454346 136.07515 23474.832031 138.090927 23677.625 148.075043 14659.366211 162.090851 52492.761719 166.085709 112037.054688 167.106033 8736.883789 184.096237 5206.927734 190.121704 30391.609375 198.484375 3089.948486 199.402328 3362.057129 208.096481 7685.804688 208.114334 8105.525879 208.13266 91808.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016339282 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339282 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339282 SCANS=877 51.023823 12338.293945 51.164696 10932.973633 77.039352 67170.453125 91.054787 76149.265625 91.449852 11649.029297 93.070183 15615.203125 103.054222 142889.90625 107.049171 36174.082031 114.660431 15918.374023 120.080658 29002062.0 131.048874 368966.6875 135.067459 31713.324219 136.075562 137165.15625 148.07518 90410.546875 149.059235 538132.0625 152.064835 25660.070312 152.564728 17116.628906 160.62973 17226.464844 161.069336 15555.84082 162.090805 4809650.0 163.572906 36492.546875 164.074554 36987.441406 164.106674 34726.941406 166.085693 11389614.0 172.577179 61178.050781 173.078735 83069.21875 190.085281 129138.390625 190.121536 36801.363281 208.097366 142583.046875 208.132355 536427.375 219.147858 17443.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016339283 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339283 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339283 SCANS=878 71.593964 3567.525879 72.374504 3463.241943 77.039398 5005.469727 84.403885 3589.572021 84.960152 8621.357422 91.054382 5991.827637 98.060181 4048.64917 102.970581 4457.875488 103.054359 18169.675781 107.049294 7220.220703 112.595314 4302.858398 120.08065 2308793.75 121.064857 3880.397705 125.649185 4069.200439 131.049194 24126.822266 134.060257 5659.082031 135.067886 10067.981445 136.07515 38788.125 138.091064 30511.869141 148.074707 20153.521484 149.059372 44488.800781 162.090805 320657.90625 164.106308 7158.089844 164.767288 4273.214844 166.085709 775077.6875 171.596924 4202.787598 190.085846 14391.397461 190.12207 44949.183594 208.004333 13503.242188 208.098343 25617.328125 208.115906 8685.175781 208.132294 116416.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016339284 PEPMASS=208.097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339284 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339284 SCANS=879 52.926437 2903.09082 57.532455 2916.508789 58.881615 2883.050781 71.243446 2995.039307 78.917274 3140.990723 84.960167 5020.701172 97.340515 3675.328857 99.7416 3273.335449 106.029167 4998.86084 107.031876 3955.532471 120.080772 127695.789062 136.075409 9255.881836 138.090805 9862.243164 138.734131 3425.880615 144.260651 3671.122803 148.075058 3850.05835 162.091064 15094.93457 166.085922 33538.816406 176.052887 13765.540039 185.224152 3669.414062 190.12236 8556.950195 208.132675 33989.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016339285 PEPMASS=208.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339285 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339285 SCANS=880 51.439171 3157.856689 62.940361 3187.376221 64.3657 2876.868164 69.423981 3332.241699 81.634964 3154.506348 84.505493 3530.460693 84.9599 6946.388672 85.55925 3220.577393 88.739906 3616.620361 91.885124 3545.865723 102.117149 3927.879639 103.054276 4574.045898 104.651047 3382.564209 106.065231 4202.39502 107.049644 4284.050781 109.692024 3534.857666 116.419762 3373.223633 119.015961 7872.390625 120.080658 481566.65625 131.049011 4225.385254 134.059784 30399.925781 135.06781 4367.079102 135.249832 3272.050781 136.075211 13706.182617 138.091049 7876.503418 149.058899 5132.243652 158.956665 3802.223877 162.054535 32068.333984 162.090866 54030.796875 166.085754 148386.84375 172.038879 14135.713867 190.048859 4420.734863 190.085083 4987.050293 190.121765 11345.611328 208.06012 5615.65625 208.096252 11476.849609 208.132614 44952.832031 END IONS BEGIN IONS TITLE=CCMSLIB00016339286 PEPMASS=208.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339286 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339286 SCANS=881 51.642998 2770.976562 52.803665 3182.363525 53.91721 3275.661377 65.555016 4096.128418 71.673424 3503.252197 86.227028 3813.208008 91.054367 3570.219482 107.420502 3490.530762 112.303406 3558.222412 120.080673 650539.375 131.049011 4735.742188 131.824387 3643.682617 135.067078 4128.582031 136.075211 20102.943359 138.090347 9195.583984 148.075256 9193.05957 148.295486 4937.635742 149.05986 8345.981445 150.960541 3772.953369 162.090851 106757.3125 166.085754 220444.296875 190.031479 162564.203125 190.085297 4515.736328 190.121719 19350.515625 192.675735 4341.88623 208.060089 11168.085938 208.095764 14917.375 208.132416 62099.121094 END IONS BEGIN IONS TITLE=CCMSLIB00016339287 PEPMASS=208.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339287 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339287 SCANS=882 55.327183 4226.492676 59.775097 4898.027344 101.409561 5052.341797 103.054573 22144.210938 111.170609 5807.943359 113.018127 5488.367676 120.080658 1897887.375 122.196007 5484.490723 131.048752 21097.056641 134.059555 46236.441406 135.06752 87665.65625 136.075256 195966.375 148.07486 56424.1875 149.059082 38248.410156 149.10672 6932.513672 162.09079 306475.46875 164.106537 44417.71875 166.085754 628719.375 190.121857 69395.398438 208.097672 14723.584961 208.132431 573262.375 227.946167 5022.212891 END IONS BEGIN IONS TITLE=CCMSLIB00016339288 PEPMASS=208.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339288 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339288 SCANS=883 50.716286 2613.7146 51.516266 3447.662842 51.924721 2962.844238 64.573982 3036.01123 66.572304 3637.870605 78.271965 3250.360596 79.00058 3636.483643 81.083511 3337.818115 84.960228 10535.880859 89.540421 3409.039307 103.053551 3644.96582 111.99427 3715.002686 120.080688 305895.03125 121.028259 5155.495117 131.048706 4064.874268 131.515533 3704.213379 136.075577 20015.25 138.09108 17898.443359 143.99704 5083.333008 148.075089 12035.924805 162.09079 52229.570312 166.085739 113134.710938 167.106262 7106.869141 190.121826 25879.845703 196.006149 4072.04541 208.095978 7664.547363 208.114273 7092.954102 208.132523 73902.5 END IONS BEGIN IONS TITLE=CCMSLIB00016339289 PEPMASS=208.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339289 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339289 SCANS=884 56.96566 3520.823486 57.241989 2746.166016 62.117359 2539.993408 84.960243 3282.193359 90.366745 2550.360352 91.054703 3265.881836 95.846687 2793.82666 103.054298 10515.542969 120.080704 2231297.0 122.060326 3035.68042 131.049026 22769.234375 131.488892 2543.694336 134.059128 20060.84375 135.067612 47617.855469 136.075409 136080.328125 138.090927 11446.988281 148.075348 48395.921875 149.059143 37488.304688 155.035156 6474.006348 156.301193 2860.418701 161.572052 4773.326172 162.090836 407377.15625 164.041 21515.125 164.074173 4689.953125 164.106506 37373.527344 166.0858 848893.125 166.543793 3831.52832 172.576996 4683.111816 173.046326 5414.239746 173.079422 14949.216797 175.548584 3615.763428 178.17067 2744.467285 184.553955 6052.977051 186.354721 2900.705078 190.086334 5797.074707 190.121994 65902.546875 208.042343 103506.007812 208.061447 5719.123047 208.096588 30974.728516 208.132446 490927.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016339290 PEPMASS=208.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339290 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339290 SCANS=885 91.054314 6309.537109 93.070206 3696.291748 103.054634 8787.936523 110.944801 3546.233398 120.080696 988171.3125 126.995445 3745.303711 131.049118 10342.670898 136.075577 6797.585938 148.074768 4432.887207 149.059296 16591.068359 149.106918 4614.27002 162.09079 116901.328125 166.085739 295635.9375 171.67218 3835.914307 190.086029 6499.401855 208.096771 7041.883789 208.132431 26487.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016339291 PEPMASS=208.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339291 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339291 SCANS=886 66.201698 3844.351074 82.825623 3604.991455 97.523811 4180.334961 103.054474 4459.544434 109.906799 3408.373779 120.080643 696175.5625 131.048782 7988.775391 134.059814 4063.562988 135.068237 3638.959229 136.075211 17811.037109 138.091202 12007.652344 148.075104 8295.868164 149.058975 13889.50293 161.419556 3794.026367 162.054352 5162.526367 162.090759 108801.929688 164.106155 5214.632812 166.085739 216618.21875 190.031372 31521.576172 190.086182 6819.68457 190.122238 18785.835938 208.060272 6238.708496 208.095886 16004.446289 208.114075 7584.78418 208.132217 62471.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016339292 PEPMASS=208.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339292 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339292 SCANS=887 57.251194 1670.006104 64.10981 1662.090576 68.407043 1931.117188 68.432022 1810.412964 84.959846 12471.495117 98.230827 1773.112061 103.054497 5420.039062 107.049171 2366.672852 115.362709 1916.107422 120.063225 3764.738525 120.080994 583476.5625 125.986549 4886.393555 131.049286 5915.547852 143.898407 1949.958252 143.997879 2332.227783 148.075089 1960.573364 149.059799 7666.67334 157.781998 1982.812744 162.078018 2892.751465 162.091705 83227.789062 165.020523 3904.179199 166.086624 179705.78125 170.396561 1779.274658 184.97049 4056.134521 190.085342 2315.479248 END IONS BEGIN IONS TITLE=CCMSLIB00016339293 PEPMASS=208.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339293 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339293 SCANS=888 77.039055 14642.541016 81.212898 5855.18457 91.054794 30027.382812 103.054039 80262.3125 103.157593 6270.553223 107.049255 42890.734375 119.072731 9427.845703 119.884125 7173.930176 120.080627 15451631.0 131.048904 190403.171875 134.059647 29735.998047 135.067535 55825.246094 136.075394 130985.289062 148.074982 103725.304688 149.059143 284650.84375 152.064331 11283.118164 152.56601 9442.279297 161.069839 11483.37207 161.571304 36204.988281 162.090775 2585017.5 163.572998 29322.898438 164.073074 30306.349609 164.106857 39399.679688 166.085663 5936801.0 169.596832 6649.849609 172.577255 42156.25 173.079315 81256.710938 173.580154 7788.195801 187.894257 8735.416016 190.085541 54262.898438 190.12233 44289.648438 208.042465 13933.220703 208.061844 6796.997559 208.099838 70199.4375 208.132401 612976.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016339294 PEPMASS=208.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339294 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339294 SCANS=889 53.193455 2756.844238 80.447403 3108.783203 84.960129 6842.143555 91.678215 3416.083008 120.080627 564809.6875 131.049545 7409.158203 134.059448 6707.772949 135.067337 5132.401855 136.075348 14788.655273 138.090805 11136.725586 148.075424 6881.284668 149.059555 9617.172852 155.799759 3775.207764 162.054459 6921.950195 162.090622 75078.351562 166.085709 167694.859375 167.081482 4367.033691 174.31041 4706.1875 190.031616 8863.548828 190.085297 5337.42627 190.122498 17664.738281 208.096558 12510.503906 208.132248 42594.792969 END IONS BEGIN IONS TITLE=CCMSLIB00016339295 PEPMASS=208.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339295 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339295 SCANS=890 52.598911 4446.18457 53.33432 4910.703613 54.11544 4570.263672 62.982712 5435.85791 66.20311 5462.222656 66.294952 5936.048828 66.693855 5230.76709 69.685692 5476.959473 77.039085 7565.516113 82.508133 5521.788086 84.959579 6886.600098 88.640419 5664.688965 90.05584 6044.17334 91.054543 9111.883789 103.054176 35366.523438 107.048927 8382.024414 107.084442 6161.116211 120.080635 3766816.75 131.04892 46779.261719 134.060074 12450.470703 135.067474 13344.089844 135.262115 6146.31543 136.075333 46241.652344 137.783905 6579.083008 138.090897 27683.361328 147.289291 5937.273926 148.074875 28369.121094 149.059433 71608.960938 149.106049 8285.387695 151.667938 6003.189941 155.472137 6340.30127 156.969193 5309.470215 162.090775 524094.53125 164.106995 6960.556641 166.085709 1344769.5 190.050461 6204.419434 190.085403 12297.755859 190.121811 42672.765625 206.635422 5999.900879 208.096024 23274.814453 208.13205 129000.28125 212.7621 6114.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016339296 PEPMASS=208.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339296 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339296 SCANS=891 53.675198 3189.022949 54.156162 2815.87915 55.209438 3003.40918 83.939957 3765.63501 84.960091 6420.086914 91.054466 5737.742676 98.059227 3731.735107 120.080627 554900.375 134.060104 3834.164062 136.075394 15726.548828 138.091049 11740.557617 138.188644 3420.492188 148.075226 10164.761719 149.059631 10285.37207 162.054367 5134.906738 162.090851 70816.15625 166.085663 183181.5 190.029877 4911.77002 190.12204 18143.466797 208.060181 6874.821289 208.095825 10527.3125 208.132294 48336.277344 END IONS BEGIN IONS TITLE=CCMSLIB00016339297 PEPMASS=208.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339297 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339297 SCANS=892 57.414368 3466.970459 59.11079 3627.717529 63.4188 3651.334229 69.80352 3002.883301 82.383194 3587.881348 84.960037 7243.053223 91.054337 3843.577148 95.723061 3645.922852 103.054497 4575.92041 109.508087 3276.477051 119.621689 4149.844238 120.080635 662516.625 128.653 4250.245117 131.049164 4543.726074 135.067596 6138.072754 136.074615 18975.189453 137.339813 4112.394531 138.090805 15088.498047 148.075104 8086.987793 149.059326 10409.861328 162.053879 4859.526367 162.090714 94548.273438 164.1064 4588.654785 166.085648 218474.03125 190.031372 87702.898438 190.086487 4230.789062 190.121887 19726.552734 199.876755 3987.17334 208.097183 11991.663086 208.131927 57127.285156 END IONS BEGIN IONS TITLE=CCMSLIB00016339298 PEPMASS=208.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339298 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339298 SCANS=893 51.105293 2830.502686 56.849674 3327.969238 63.628498 3572.35376 82.666428 3580.352051 91.054573 4446.794922 103.054527 9283.083984 120.080658 1400392.625 122.060677 3678.576172 131.048981 17565.175781 134.059601 35653.007812 134.898575 4207.816895 135.067566 51031.726562 136.075348 151092.671875 138.0905 21361.951172 148.075134 49877.980469 149.05954 29573.160156 149.105927 9087.192383 162.054703 5396.513184 162.090759 229395.875 164.106522 41441.007812 166.085739 478136.125 180.137634 8753.982422 190.031326 5076.517578 190.086121 9524.081055 190.122055 82506.6875 206.189987 4101.875977 208.096466 19843.322266 208.132431 386910.3125 211.865601 4702.398438 215.799057 4125.567383 222.889832 4502.217285 END IONS BEGIN IONS TITLE=CCMSLIB00016339299 PEPMASS=208.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339299 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339299 SCANS=894 50.340065 1339.511597 53.039318 2347.143555 55.018532 8260.918945 55.054909 23408.097656 57.034176 3202.190918 57.070576 2394.047607 58.065868 2887.378662 59.049976 2151.981934 60.044998 2334.598145 60.991432 3303.277832 61.011219 1513.898804 65.039116 2348.571533 65.702904 1482.084351 67.054817 23203.373047 68.050026 2205.769775 69.033989 9691.46875 69.070335 11648.294922 70.06572 13483.868164 71.049706 6626.794434 71.086113 1869.579956 72.081284 7841.467773 73.028587 1551.388794 73.065475 1763.927856 74.023918 1772.389282 75.609062 1455.708862 76.03965 12038.138672 77.038589 1654.083984 79.05471 28386.791016 80.049866 8240.856445 81.033875 12989.582031 81.070381 25232.685547 82.065697 3757.821777 83.049706 16303.793945 83.085915 17462.09375 84.044708 3272.3396 84.081093 9162.59668 84.960129 38301.066406 85.028687 4001.807861 85.065285 3650.897217 86.060509 1821.74707 86.096939 3383.680908 91.054527 34854.265625 92.049843 2415.89209 93.070206 27982.550781 94.028755 1742.06189 94.065643 11270.745117 95.049454 19547.988281 95.060776 3007.064941 95.085686 30179.068359 96.081123 3439.978516 97.028648 3735.340332 97.065155 7739.516602 97.101509 3738.993164 98.060547 2960.771729 100.112396 3703.146973 102.970558 3749.195557 103.054398 36567.898438 104.057564 1955.589111 104.070518 1849.275879 105.070038 56736.449219 106.065376 6558.40625 106.073433 6125.58252 107.049118 21220.458984 107.060623 2302.186035 107.085457 17064.324219 108.044403 3335.077148 108.08091 3021.354736 109.06488 12631.447266 109.101311 8628.158203 110.059921 9079.708984 111.044029 6747.875977 111.080818 3337.17041 112.076172 3249.150635 113.059807 1946.063354 115.054222 1647.758179 117.069962 7720.416992 118.065041 9905.757812 119.04895 3581.511963 119.085541 19841.167969 120.080803 1310064.875 121.065002 10205.570312 121.077187 6415.979492 121.084175 112932.03125 121.101273 10117.068359 122.060059 8148.295898 123.044334 2234.569092 123.080505 10765.755859 123.116493 2035.523071 124.075684 2558.741455 125.059555 3285.871094 125.095856 6899.734375 125.985725 7100.696289 126.055038 2516.553223 129.069595 3459.404785 130.064865 3794.951172 131.048996 23990.855469 131.085312 13019.322266 132.080658 3522.658936 133.064987 6551.332031 133.101013 10390.164062 134.059692 6231.955566 134.096451 13873.495117 135.0802 7064.42627 135.116791 6310.309082 136.075409 3174.109131 136.11171 3088.946289 137.059402 3109.753418 138.054932 1928.514648 140.070648 1969.278687 143.085159 2274.39502 143.996658 9248.805664 144.080643 2612.784912 145.065033 1801.051392 145.100983 9685.196289 146.059692 6007.111816 146.095581 1989.963745 147.043808 6123.791504 147.080658 14473.583008 147.116592 10786.598633 148.075531 8062.019043 148.110916 2363.095703 149.023621 1795.768066 149.059616 17767.017578 149.070389 4094.266357 149.096008 15523.466797 149.131851 1950.608276 150.054306 3343.740723 150.091125 7086.338379 151.074677 1843.300781 151.111694 7309.689941 152.069916 1672.401733 161.095612 6100.685059 161.132034 6459.867188 162.055313 7225.520996 162.091095 159001.671875 162.127228 2744.586182 163.061279 2104.766113 163.074554 3619.320312 163.094788 12711.615234 163.111282 12607.439453 163.122864 1712.662842 163.147522 3289.732422 164.070374 7656.869141 164.106796 15440.631836 165.127121 6449.831543 166.086044 265985.1875 167.070007 1535.77417 167.089844 24463.535156 167.14357 2846.18042 171.028839 1714.9104 171.117538 1655.602539 173.132385 3018.602539 175.039368 6519.31543 175.078262 14191.362305 177.055267 1908.654419 179.142471 1886.814331 180.100906 3974.424316 181.0979 3987.004395 182.080673 2331.843506 184.97023 2084.887939 189.073914 6735.471191 189.089447 2631.198975 189.104095 2217.390869 189.126892 11595.186523 189.162888 2647.651367 190.08577 14360.75293 191.082901 2116.509033 191.106155 9389.047852 191.142624 2989.940186 192.065613 3371.141357 192.101639 7063.920898 206.081238 3186.787354 206.100922 6121.058594 206.117218 5732.021484 206.153641 2875.553711 207.064316 6832.970215 207.081589 3254.585693 207.099747 4378.293945 207.113007 10153.514648 207.138321 10314.908203 208.062134 1635.669922 208.095978 31708.302734 208.113892 3877.935791 208.130356 11426.707031 208.169449 8169.021484 209.093781 8997.554688 209.113937 4000.749023 209.128983 13592.126953 209.15332 8799.510742 210.076004 9182.083008 210.110031 22827.392578 210.129913 2620.774658 210.149094 6644.674316 END IONS BEGIN IONS TITLE=CCMSLIB00016339300 PEPMASS=208.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0112) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339300 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339300 SCANS=895 73.118904 3480.02832 78.406593 3625.772949 79.495743 2906.622559 82.428574 3773.132568 84.960312 7178.847168 89.294327 4370.768066 91.47187 3466.275391 93.639282 3460.011963 103.054558 5886.54834 115.617386 3440.24585 118.807121 3614.613037 119.016464 5139.096191 120.080673 463378.34375 122.607437 3522.388428 134.059631 38039.527344 135.067917 3478.419922 136.075745 14379.704102 138.091309 9024.850586 143.203796 4253.722168 148.075226 10324.708984 149.059631 10212.667969 151.774933 3567.834717 162.054169 29667.103516 162.090744 67061.554688 164.106888 3686.752197 166.08577 169680.640625 172.03894 11357.875977 190.033127 4953.044434 190.04866 4431.998047 190.086884 5018.119629 190.122513 16290.013672 208.060486 9128.161133 208.096283 8930.604492 208.132339 38456.425781 216.417908 3850.571045 END IONS BEGIN IONS TITLE=CCMSLIB00016339301 PEPMASS=208.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0113) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339301 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339301 SCANS=896 50.349422 3945.429443 51.023857 10145.395508 51.074112 4937.001953 53.540329 5332.5625 77.039398 31128.226562 91.054688 37073.542969 99.884819 5805.127441 103.054085 67222.023438 107.049286 33410.855469 120.080658 14378620.0 123.180687 5957.731934 131.049011 159662.015625 134.059906 35022.105469 135.067581 58430.492188 136.075378 197731.46875 138.091003 6744.210449 145.818161 5824.369629 148.075012 106315.9375 149.059204 266455.1875 152.566605 20801.597656 161.070236 10123.168945 161.57106 11193.839844 162.090805 2365591.5 163.572205 9258.870117 164.073837 27115.314453 164.106918 47227.148438 166.085678 5433724.0 172.577866 29974.523438 173.079437 85086.1875 190.086121 50921.511719 190.106415 6984.1875 190.121933 90887.148438 208.041458 26244.337891 208.096466 54402.242188 208.132446 667599.625 223.389435 6773.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016339302 PEPMASS=208.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0113) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339302 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339302 SCANS=897 54.180435 2718.203613 54.585232 3372.713135 61.462479 3130.220703 65.068123 3184.661377 65.626923 3163.621094 65.882523 3712.176758 73.619759 2943.068359 84.959953 4152.378418 86.563126 3345.875 91.883522 4967.546387 97.557808 3510.45459 101.140724 3419.542969 101.93576 3216.80542 120.08065 218539.828125 134.059723 5888.859863 135.067261 6715.712891 136.074966 13374.185547 148.0755 7415.66748 162.090561 43310.503906 164.107071 5742.035156 166.085663 61904.71875 183.046997 4268.231445 190.121948 12873.509766 202.706421 3426.895264 208.095932 4647.501465 208.132141 53561.324219 END IONS BEGIN IONS TITLE=CCMSLIB00016339303 PEPMASS=208.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0114) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339303 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339303 SCANS=898 50.47163 2790.811279 50.499851 2260.003662 51.023769 2824.100342 55.055122 2638.90918 55.504082 2929.669189 57.839878 3204.212646 77.038963 4295.483887 84.648857 3197.261475 85.322426 2753.376709 87.481331 2817.643311 91.054466 19572.53125 93.070168 4102.571777 102.052391 2942.429443 103.054169 23337.703125 107.049225 14449.362305 120.080612 4489769.0 130.834396 3460.659668 131.048828 47792.539062 134.059708 52193.863281 135.067535 94397.71875 136.075256 303117.1875 138.091583 4049.493652 143.561447 4109.197266 148.075073 104092.296875 149.059082 77109.164062 152.064545 4304.205078 152.565475 6269.060547 161.069519 13876.716797 161.571564 19777.576172 162.090759 800568.375 163.57222 3763.098145 164.074509 12235.821289 164.106522 85331.859375 166.085648 1733582.875 172.577438 22904.230469 173.079788 48653.664062 173.579483 3124.032959 180.137665 11766.800781 184.969116 5325.612305 190.085663 15644.450195 190.121811 123124.734375 204.767654 3420.233398 208.042389 12591.658203 208.132385 1041539.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016339304 PEPMASS=208.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0114) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339304 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339304 SCANS=899 51.842258 2419.700928 56.891674 2820.533447 56.965858 3993.899414 63.011669 2528.227051 67.881714 3095.237793 73.900551 2792.366455 77.039207 5252.678711 79.097153 2928.412354 91.054718 13294.956055 103.05426 18663.605469 105.033112 4455.912598 107.0495 6313.708496 109.990402 2855.515625 120.08065 4710238.5 131.048706 55613.710938 134.059784 34219.347656 135.06752 66262.640625 136.075333 204757.953125 138.091034 5704.42627 148.07515 74493.351562 149.059296 79675.328125 152.064468 3518.272949 152.566544 6622.728027 161.070267 6837.826172 161.571548 6715.587891 162.090805 806538.375 163.57341 3853.308105 164.073975 15388.068359 164.106537 55280.460938 166.085693 1756772.5 172.577606 18352.574219 173.079208 48010.839844 173.579636 3946.908936 190.085434 14617.367188 190.121735 87418.9375 208.041656 13330.333008 208.096695 26104.623047 208.132446 722418.8125 217.019424 3554.175781 226.043564 3556.523682 END IONS BEGIN IONS TITLE=CCMSLIB00016339305 PEPMASS=208.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0115) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339305 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339305 SCANS=900 51.053967 2663.701904 74.41275 2940.059082 79.314384 3444.885498 82.271889 3721.66333 84.960312 77064.476562 86.440514 3093.715332 87.307968 3367.764893 98.018974 4180.838379 102.97097 7052.583984 111.918243 4000.975586 120.080956 512368.5 125.986084 18893.259766 143.996796 18532.279297 149.059708 10471.604492 149.10672 4035.693848 162.091125 85019.648438 166.086105 195005.171875 208.09758 7419.314941 208.133118 9076.348633 END IONS BEGIN IONS TITLE=CCMSLIB00016339306 PEPMASS=208.098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0116) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339306 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339306 SCANS=901 59.627388 2954.957031 79.588104 3358.621338 84.96035 83857.734375 102.970512 8251.666016 103.054443 3841.953369 120.080948 514935.03125 121.047775 6751.498535 125.986313 14949.088867 138.02626 4298.094238 143.996597 15636.306641 145.086075 10234.639648 149.042572 7530.302734 149.059998 8654.292969 162.091217 86036.359375 166.086151 180591.015625 208.043884 5832.713379 208.096878 4875.53125 208.115051 5356.953125 208.133606 4343.871582 END IONS BEGIN IONS TITLE=CCMSLIB00016339307 PEPMASS=208.099 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C2:0 (delta mass:42.0123) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=CBQJSKKFNMDLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339307 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339307 SCANS=902 51.006798 2232.631592 52.8652 2134.824951 58.367321 2482.007568 84.960533 13065.232422 85.59977 2636.37085 90.056053 2868.712158 91.055031 5198.623047 93.042572 2762.486572 93.066757 2535.561523 94.915733 2742.040283 99.045143 3490.827148 102.970802 3186.978027 103.055046 12033.352539 107.04953 4010.091797 109.630211 2569.800293 120.081169 1976505.5 131.049545 25055.638672 136.522659 2421.513428 143.997192 3253.227295 148.075485 5532.789062 149.059662 36405.785156 149.107147 3801.993652 152.065216 4743.231445 162.091522 317906.46875 166.086441 762475.375 172.578659 19588.255859 173.079971 34686.09375 178.10643 2879.933594 190.085922 11822.435547 190.122711 4217.466797 208.068695 5122.819824 208.096619 17835.722656 208.133774 18043.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016339308 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C4:0 (delta mass:70.0419) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C12H17NO2/c1-2-3-12(15)13-9-8-10-4-6-11(14)7-5-10/h4-7,14H,2-3,8-9H2,1H3,(H,13,15) INCHIAUX=UCELBUIXQQYTKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339308 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339308 SCANS=903 53.039265 1695.697266 55.018333 11782.291016 55.05476 30565.900391 55.057278 1796.161255 56.965286 1357.47168 57.034081 2280.991455 57.070385 2083.689697 58.065681 8604.833984 59.04966 2070.591309 60.081482 1814.540527 61.723923 1056.210571 62.445107 1239.574829 65.039131 2748.726318 66.935089 1196.367188 67.054649 9505.554688 69.033905 13521.957031 69.070389 5697.025879 69.139008 1280.979492 71.049484 108292.375 72.05294 2809.875488 73.065346 1969.56189 74.096901 2471.808838 75.044327 5703.836426 76.076012 3097.211182 77.038857 5784.545898 79.054512 8088.217285 81.033981 1395.810791 81.070091 12914.216797 83.049271 37613.292969 83.085693 26587.791016 84.959801 25004.167969 85.028542 6346.845215 85.064934 5449.229492 88.075882 27179.990234 91.054298 59276.859375 92.057472 1909.926147 93.033615 22319.626953 93.069954 117798.132812 94.073402 7068.62207 95.049156 28742.169922 95.085762 17615.480469 97.064674 12216.602539 97.101273 5373.358887 99.044197 5352.740723 99.080421 1771.938477 102.970039 2417.459229 103.054199 44819.285156 104.057899 2045.538574 104.891273 1411.115356 105.033295 1843.59082 105.044884 1840.159424 105.069901 20679.544922 106.041374 47887.289062 107.00531 1689.202759 107.049141 9145.84082 107.085472 26758.382812 109.064804 27589.246094 109.101303 20189.126953 110.694954 1222.859741 111.043877 2778.996826 111.080467 7611.890137 113.095367 1763.505981 114.091591 10220.818359 117.033455 1899.384399 117.069839 2465.035156 119.049301 29819.201172 119.085762 9842.506836 121.064819 4526632.0 122.068069 394178.65625 122.09697 2092.196289 123.044022 5156.908691 123.080673 17046.509766 123.088425 1827.870483 123.116966 10569.896484 125.059601 16024.669922 125.096085 11124.125 125.986229 5888.901367 131.049255 5711.003906 131.085327 12846.635742 133.028992 1390.748047 133.065231 5530.490234 133.101059 22581.375 134.036438 5367.290039 134.096298 12767.435547 134.10553 1403.592285 135.080399 10424.71582 135.116394 1584.141846 137.059738 6013.123047 137.096146 9465.401367 137.107605 5040.010742 138.0914 1022544.4375 139.075089 5845.375977 139.094803 100247.984375 143.085739 1754.935059 143.997452 10275.476562 145.028931 2103.775146 145.100967 10702.158203 147.044189 40653.054688 147.080261 8431.960938 147.117157 11424.34375 148.051529 2484.852783 148.076096 6191.322266 149.059875 84058.6875 149.096176 33608.417969 149.132736 10406.109375 150.066162 12095.731445 151.075317 16449.013672 151.111923 45494.570312 152.079559 1594.230957 153.054581 1762.829834 153.090866 26259.335938 156.093781 2655.632324 157.03952 1621.13623 161.059677 6506.189941 161.095947 9769.28125 161.132492 5253.427734 162.054901 7738.0625 162.091049 9424.300781 163.075745 9246.177734 163.111542 8455.109375 163.123245 20537.082031 163.147598 2350.164062 164.046143 1457.563599 165.053665 2110.402832 165.090942 1622.55127 165.113815 4732.493652 165.126938 5046.189941 166.049713 2429.097412 167.070221 2285.203613 167.128723 1905.146606 167.14299 55512.621094 169.728439 1608.848145 171.117142 2713.515381 173.132584 11960.173828 174.031082 2061.527588 175.039185 28949.595703 176.042465 2310.454102 176.083603 10580.977539 177.054855 29820.654297 181.085617 16527.234375 184.968765 2152.71167 189.090866 5778.846191 189.127914 10390.577148 190.085052 1572.009033 190.108551 3158.045898 191.035446 1699.294678 191.070084 29401.388672 191.104248 4060.115234 191.119949 12106.791992 191.142639 12291.648438 192.041809 11117.821289 192.07959 1387.015137 207.065353 37028.289062 207.101944 6960.010254 207.135986 12384.570312 207.185562 9832.65918 208.068695 5105.000488 208.133163 195943.640625 209.080872 53457.875 209.107422 17925.84375 209.134033 30753.707031 209.154129 26919.617188 224.442276 1302.207642 END IONS BEGIN IONS TITLE=CCMSLIB00016339309 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C4:0 (delta mass:70.042) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C12H17NO2/c1-2-3-12(15)13-9-8-10-4-6-11(14)7-5-10/h4-7,14H,2-3,8-9H2,1H3,(H,13,15) INCHIAUX=UCELBUIXQQYTKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339309 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339309 SCANS=904 53.002625 3440.688721 55.018345 4364.092773 55.054844 2774.604004 59.049587 3793.121826 59.463314 2428.586426 59.466755 2242.25 65.038803 1960.34436 67.05455 2583.96875 67.46386 2122.585693 69.033745 2310.532715 71.049393 223923.734375 71.286888 2663.599365 72.052719 2931.212646 72.080994 2475.590088 73.06498 24214.847656 73.824867 2524.619141 74.09684 3093.262451 74.165382 2391.263428 77.038223 18827.533203 77.46328 2552.164551 79.054573 10468.155273 79.87252 2669.406006 80.050072 2936.586182 81.033585 4461.943359 81.069893 3549.43042 82.065231 3824.487793 84.044464 3402.121338 84.959755 66862.78125 87.044342 3442.381592 88.075729 71151.757812 88.080612 3626.328125 89.307457 2020.846069 91.054176 91279.59375 93.06987 234668.375 94.072807 3167.010742 95.049004 48090.335938 102.970039 4271.615234 103.054092 93642.820312 105.044991 4663.020996 105.069824 10926.161133 107.049126 5677.340332 107.085388 5937.101562 109.064468 4263.078613 110.059944 18917.404297 111.043922 2987.916992 112.426353 2188.75415 114.091553 27867.208984 117.070213 3725.356445 120.080696 3805.920898 121.064774 9843812.0 122.068062 370918.28125 125.986343 11764.177734 131.085403 2641.795898 136.075653 14783.40625 138.091324 2635058.75 139.094833 97629.664062 143.997009 20333.158203 145.100967 5467.97168 147.117111 3154.149414 148.076004 3799.557617 149.05957 8713.294922 149.096298 9964.404297 150.065445 3527.43457 162.007065 3109.349609 162.09137 2606.150879 162.127472 3452.257324 163.112823 5542.066406 167.10704 2946.335205 178.63916 2777.060303 180.13797 4087.581055 190.122269 5819.329102 191.10585 5287.143555 191.155441 3467.135498 199.009613 3100.64209 207.149185 11660.855469 208.133255 791342.3125 209.11795 4826.64209 209.136566 43403.109375 209.165283 32580.216797 228.406342 2682.75293 END IONS BEGIN IONS TITLE=CCMSLIB00016339310 PEPMASS=210.08 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Taurine-C5:0 (delta mass:84.0581) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C7H15NO4S/c1-2-3-4-7(9)8-5-6-13(10,11)12/h2-6H2,1H3,(H,8,9)(H,10,11,12) INCHIAUX=IKYTVLYHRWKIAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339310 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339310 SCANS=905 55.05476 472.096069 55.359604 518.125305 56.965271 809.695007 57.070446 44811.054688 57.071861 1253.167603 58.073723 1233.713989 58.647362 537.953979 63.172741 551.277771 67.915443 538.30072 69.033836 737.593384 70.065346 1344.701538 72.080978 619.447144 76.042061 548.942749 76.21154 561.114868 79.929932 716.023804 80.9478 1196.291382 84.044426 978.647156 84.080978 2457.497803 85.065071 26919.076172 86.068077 1154.95166 86.096481 2625.851562 86.955711 606.578674 86.964172 614.895081 93.069954 1034.101196 95.049118 1498.851562 96.96933 607.938416 97.064957 581.051453 98.02121 3121.058105 98.060341 1017.329224 108.01149 9480.366211 109.065376 656.931274 110.071632 767.757874 121.065147 682.97113 124.076225 988.498718 126.022606 187364.28125 127.021515 845.043945 127.025436 4427.022461 128.0186 1223.494751 133.101639 731.663757 139.039322 619.792358 146.029617 747.883545 149.060318 871.439697 151.039032 1445.387085 151.075119 2557.320312 152.070755 750.044739 164.107483 1374.398193 165.090958 681.91748 166.086349 2842.233643 167.070175 5324.212891 169.049988 1277.032349 181.085922 966.332153 182.067795 1060.01355 192.102127 815.714355 192.536179 667.509155 193.085983 707.584106 193.106339 690.221069 193.134338 727.417847 197.702148 617.959534 201.398422 613.719238 205.928741 645.905396 210.051178 8863.410156 210.078568 991.812256 210.11319 12673.233398 210.149338 913.067505 211.053802 1390.700195 211.095978 5214.013672 211.106171 15904.994141 211.116348 1424.424561 211.143997 2669.486084 211.940704 846.579224 END IONS BEGIN IONS TITLE=CCMSLIB00016339311 PEPMASS=210.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 3-methoxytyramine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=COc1cc(CCNC(C)=O)ccc1O INCHI=InChI=1S/C11H15NO3/c1-8(13)12-6-5-9-3-4-10(14)11(7-9)15-2/h3-4,7,14H,5-6H2,1-2H3,(H,12,13) INCHIAUX=LPMUFBLEYLSXFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339311 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339311 SCANS=906 79.054726 9272.59668 81.070374 4883.340332 83.049561 9339.214844 86.060623 5120.861816 86.990601 2302.938721 91.054718 194532.5625 93.07019 8373.682617 94.065887 3232.647705 95.049599 81140.90625 95.086029 2109.199707 97.065346 1730.698486 105.070366 5709.848145 106.065247 3295.276123 107.049095 1880.163818 107.085838 49559.589844 109.065086 23030.455078 109.101509 11990.430664 110.060081 2012.316406 110.079559 3258.071289 110.096466 1928.438843 119.049362 217316.71875 119.085434 2556.945801 121.404213 3243.992188 122.05957 1962.133545 123.080597 13976.545898 123.117035 4855.571777 124.075935 3151.58374 126.068672 1795.529663 133.065033 2380.48291 133.101212 8530.349609 135.08046 126758.835938 136.051849 23957.015625 136.075958 4301.204102 137.05983 27401.480469 138.102631 1660.713257 139.075165 2826.308105 142.086029 1637.87561 147.079651 1555.490967 147.117279 2252.089355 149.096298 5408.850098 150.090973 5911.088379 150.101944 2760.241699 151.075333 2202032.0 151.11142 330228.28125 152.106766 1610.342163 153.091003 6392.475098 154.06871 2401.056885 154.085388 2381.208496 164.036118 2652.584473 164.070541 5303.521973 164.106857 6553.325684 168.101837 102983.328125 175.112137 4448.379883 178.086472 2390.607666 182.081909 2091.168945 192.064896 7984.339355 192.10202 6994.467773 192.137466 2051.536865 192.894974 1748.820312 193.086121 45879.246094 193.122284 486674.15625 209.973633 1957.786011 210.039917 2359.144775 210.076111 6756.372559 210.112564 81565.984375 210.162582 69491.28125 228.069717 1995.172607 END IONS BEGIN IONS TITLE=CCMSLIB00016339312 PEPMASS=210.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 3-methoxytyramine-C2:0 (delta mass:42.0114) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=COc1cc(CCNC(C)=O)ccc1O INCHI=InChI=1S/C11H15NO3/c1-8(13)12-6-5-9-3-4-10(14)11(7-9)15-2/h3-4,7,14H,5-6H2,1-2H3,(H,12,13) INCHIAUX=LPMUFBLEYLSXFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339312 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339312 SCANS=907 77.039497 166872.4375 79.055077 259917.734375 86.060829 433415.25 91.055031 15640896.0 95.049919 5949725.0 105.07045 97485.554688 107.049759 172388.21875 112.037254 88774.515625 114.716583 104948.820312 119.049774 21977706.0 121.06562 122574.648438 123.081238 1100173.125 133.06572 173822.90625 136.052155 2378899.5 137.060318 1482335.75 150.091995 172690.421875 151.075851 236032736.0 168.102432 14167106.0 175.075119 124723.226562 178.061356 122903.414062 182.0728 96868.976562 182.136932 121394.140625 192.101944 218563.046875 193.086533 5072026.5 210.113098 9035192.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339313 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C6:0 (delta mass:98.0731) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C11H19N3O/c1-2-3-4-5-11(15)13-7-6-10-8-12-9-14-10/h8-9H,2-7H2,1H3,(H,12,14)(H,13,15) INCHIAUX=POWCEFXIBWGZIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339313 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339313 SCANS=908 79.054825 15386.539062 81.034065 31603.861328 81.04525 56970.367188 81.070366 19339.628906 82.052826 59987.375 83.049889 7508.100586 83.060806 38135.085938 83.085808 13534.658203 84.081154 16772.533203 86.060341 5438.338379 86.096893 21678.660156 87.044411 3330.524414 89.228592 3388.964111 91.054672 17700.527344 93.07019 14422.635742 94.065544 6481.791504 94.95179 3400.364258 95.06076 3492002.75 96.057831 32421.289062 96.063957 231864.875 96.081055 4563.227051 97.075981 3913.470703 99.044449 21339.472656 99.08065 54693.109375 100.083786 3889.44873 101.156227 4526.352539 105.070198 20967.636719 107.049507 15453.37207 107.085587 6353.800293 109.028709 5739.049805 109.064987 13396.772461 109.076378 16031.31543 109.101006 5037.404785 110.071815 4155.121582 111.044388 7161.073242 111.080185 4767.671387 112.087143 2158584.75 113.083862 23775.748047 113.090515 139464.78125 114.066475 8057.84375 116.965752 3193.814209 119.049522 4850.726074 119.085594 22516.84375 120.081131 4995.126953 121.027695 4498.996582 121.065224 32660.179688 121.101433 5775.73877 123.044121 6252.015137 123.05558 18019.548828 123.080276 6378.782715 123.09201 4900.144043 125.059982 4453.413574 129.070358 4407.668457 131.085449 4539.842773 133.064987 4233.958008 133.101044 13491.467773 135.080826 5752.019043 136.075729 5348.917969 137.05954 4499.510742 137.096573 6022.766113 137.106705 4165.644043 139.122299 3979.079102 140.034164 16164.325195 147.080597 21413.830078 147.116455 4196.345215 149.059586 8204.831055 149.095978 6737.84375 151.075317 4679.23291 151.122177 28103.087891 157.100235 6051.091309 164.10643 5336.49707 165.054916 6457.039551 165.08989 29387.775391 165.102875 8490.306641 165.138474 259270.109375 166.141525 18700.541016 175.075058 5866.850586 175.109726 5529.909668 175.12291 22627.830078 187.027649 3875.630859 189.042923 5867.705566 192.101181 24191.265625 192.130753 4027.458008 192.149399 525225.1875 193.133499 2895173.75 194.081146 4594.656738 194.100235 5252.914551 194.136841 246109.90625 200.917618 4590.229492 206.533844 3666.004883 209.136917 25250.585938 210.113205 83369.265625 210.160019 2456051.0 211.095596 102400.851562 211.143997 3482316.25 211.162827 358589.0625 212.125916 58755.867188 212.147049 311184.84375 212.164963 26368.009766 217.039398 5080.492188 END IONS BEGIN IONS TITLE=CCMSLIB00016339314 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C6:0 (delta mass:98.0733) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C11H19N3O/c1-2-3-4-5-11(15)13-7-6-10-8-12-9-14-10/h8-9H,2-7H2,1H3,(H,12,14)(H,13,15) INCHIAUX=POWCEFXIBWGZIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339314 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339314 SCANS=909 55.018299 11096.303711 55.054737 17768.365234 56.965366 19922.552734 57.034107 13060.414062 57.070496 3009.303955 57.27298 1177.229614 59.049595 1522.610352 67.054642 30971.771484 68.049927 9411.806641 68.349701 1210.325439 69.034027 9274.962891 69.070297 32874.933594 70.065369 16140.147461 71.01329 1483.387451 71.049522 37809.398438 71.085907 55538.554688 73.028709 6937.618652 73.065018 1340.304199 79.054504 34877.511719 80.049873 1893.301636 81.033638 12756.935547 81.070152 42736.597656 82.065247 17711.296875 82.073334 1555.30542 83.049484 25274.53125 83.060417 13183.793945 83.085495 9768.960938 84.080994 13348.500977 84.959938 5779.490234 85.028465 10779.982422 85.064919 13074.681641 86.096436 2245.936035 87.044342 3152.616455 91.054298 39069.128906 91.104759 1412.945557 92.057518 2259.830566 92.658592 1441.710815 93.033379 2724.47876 93.070007 46265.652344 94.065384 12033.635742 94.073479 2540.145996 94.958611 1754.191284 95.049873 49342.339844 95.060455 1483120.125 95.085098 22628.101562 96.052589 2473.598877 96.057846 2746.084473 96.063583 29430.519531 96.080727 1485.014648 97.028435 11184.25293 97.064919 21076.251953 97.101402 2210.449219 97.991325 5720.897461 98.059883 2689.681152 98.975639 7182.916992 99.044044 19390.78125 99.080498 34510.199219 100.047569 2012.155762 100.075981 14936.087891 101.023476 5085.091309 101.059883 1990.498169 103.054405 8416.713867 104.057487 1479.917725 105.033745 17454.769531 105.069954 39803.207031 106.073204 3050.174805 107.049278 32156.757812 107.085617 36168.722656 108.052544 2827.110596 108.08149 1751.500854 108.088921 2622.034668 109.028313 2576.282227 109.064789 43667.113281 109.076408 3148.600586 109.101158 19587.458984 110.06057 2681.646973 110.068436 3003.597412 110.975464 1822.573853 111.044304 27324.457031 111.080498 7759.160645 112.087013 940327.375 113.059959 18796.798828 113.083626 2047.057373 113.090195 13864.823242 114.054573 1583.752441 115.039169 1353.969116 116.002159 3361.838623 116.986115 8554.130859 117.069824 16285.297852 119.085526 50699.316406 120.080811 7466.357422 120.088501 1762.856445 121.028343 8704.74707 121.064934 16497.376953 121.101357 32587.285156 122.060081 5586.775391 122.068085 1588.067261 122.104774 5620.817383 123.044121 33702.671875 123.08049 14498.428711 123.091827 21021.0 123.116722 9777.050781 124.039238 5126.994629 124.047539 5137.435059 124.076118 2320.421631 125.023125 1957.633911 125.059929 23601.046875 125.07061 2788.39624 125.09626 6639.558594 127.039024 2526.415527 127.075668 2549.19458 127.520508 1742.594971 128.986313 5579.118652 129.054855 1972.012207 129.069901 10574.978516 130.08638 2021.102539 131.049271 38226.886719 131.085648 56118.828125 132.052948 15536.264648 132.089035 14366.06543 133.064835 15979.538086 133.101303 81750.382812 134.060211 8277.31543 134.096573 1658.113037 134.996643 5588.501953 135.044205 88604.320312 135.080643 25425.242188 135.090515 2524.750244 135.117081 18345.398438 136.047729 3066.446533 136.075607 9669.293945 136.085526 1616.925903 136.100693 1547.835815 136.111755 2960.500488 136.525375 1718.89856 137.059952 18362.162109 137.096085 9513.222656 137.10672 2665.004395 137.533951 2464.633057 138.091492 2924.269287 138.12796 3149.585205 139.039169 2046.207031 139.075531 6476.424805 140.107239 13740.462891 142.049576 1744.765747 143.085724 1759.825684 144.982101 1483.388062 145.065002 7496.547363 145.101334 50052.175781 146.059998 12596.433594 146.094986 1988.791016 146.104889 9048.412109 146.996674 7590.191406 147.044312 9199.058594 147.080597 21455.753906 147.091949 9327.144531 147.117004 41143.003906 148.047318 1991.358887 148.075653 8103.010742 148.112061 12309.875 149.012299 1729.130737 149.059967 79791.914062 149.071747 2996.081299 149.096252 54032.023438 149.132675 3149.33667 150.054825 5658.20459 150.064255 31345.431641 150.089371 13594.260742 150.102737 9745.535156 151.039307 48339.21875 151.064362 2499.084229 151.075851 33434.960938 151.087051 2121.735596 151.112015 39509.605469 151.123154 2240.633545 152.07016 10660.629883 153.055176 8449.660156 153.091309 9444.064453 154.049683 10039.353516 155.070862 3124.294678 155.085785 8637.647461 156.089111 1648.763428 157.101852 8760.635742 158.996826 3154.875977 162.022095 1638.180908 162.054993 16761.345703 162.991714 2396.386963 163.059021 9837.942383 163.075378 6039.775391 163.087189 6722.400391 163.111755 40341.511719 163.123566 2733.650391 164.070801 52860.453125 164.105118 20241.703125 165.054901 58984.082031 165.068176 2053.428711 165.090851 12477.642578 165.102768 31720.107422 165.127304 15583.255859 166.086716 6902.14502 166.525894 3247.378906 167.07048 12581.371094 167.107086 6591.105469 167.143173 7061.077148 168.065811 7080.112305 168.101761 19192.855469 168.266663 2006.692505 169.050308 4954.885742 169.086044 8059.98584 170.996964 2287.756348 173.096268 24344.697266 173.132294 2550.501953 174.100113 6076.133789 175.07515 3107.970703 175.111908 28626.951172 175.148132 22070.429688 181.133957 12867.795898 182.081223 1911.78772 182.117844 16457.144531 182.135025 1954.579834 183.149323 1636.776855 189.007111 8103.579102 190.986557 2445.762939 191.070007 3182.919434 191.106781 70835.148438 191.143372 5536.857422 192.065872 9427.610352 192.103043 21561.447266 192.149628 204209.75 193.049667 308686.5625 193.098221 9358.536133 193.121872 37713.460938 193.154251 7120.447266 199.027649 1736.144775 199.542038 1943.386963 209.093323 4042.877441 209.116806 20603.882812 209.130951 13843.702148 209.155334 6251.689941 210.02243 2012.810059 210.077515 10838.655273 210.113113 118274.585938 210.160416 787462.25 211.060135 23739.75 211.080383 2982.846436 211.091324 2081.061035 211.109802 35348.003906 211.144333 19392.753906 211.164017 30858.453125 223.885101 1497.393555 END IONS BEGIN IONS TITLE=CCMSLIB00016339315 PEPMASS=210.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C6:0 (delta mass:98.0736) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C11H19N3O/c1-2-3-4-5-11(15)13-7-6-10-8-12-9-14-10/h8-9H,2-7H2,1H3,(H,12,14)(H,13,15) INCHIAUX=POWCEFXIBWGZIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339315 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339315 SCANS=910 71.085938 1134855.875 79.979042 27094.041016 81.639931 41637.398438 83.0606 605636.1875 95.060547 37714784.0 98.93795 24579.320312 99.080658 687567.75 111.536797 22903.326172 112.087135 19813552.0 116.106743 44933.945312 168.267136 35842.320312 192.149826 3458109.0 210.160583 14347883.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339316 PEPMASS=212.1 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C3:0 (delta mass:56.0232) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C9H13N3O3/c1-2-8(13)12-7(9(14)15)3-6-4-10-5-11-6/h4-5,7H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15) INCHIAUX=UJSFAISDJMAYQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339316 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339316 SCANS=911 53.001961 629.566162 53.002144 2931.730713 53.002327 6823.366699 53.00251 10921.339844 53.002689 11201.539062 53.002872 7100.767578 53.003056 3239.37085 53.003239 601.419861 53.038578 661.892639 53.038761 1459.350464 53.038944 1867.645996 53.039127 1573.270264 53.03931 824.187805 56.049179 4430.842285 56.049377 17905.152344 56.049576 32272.097656 56.049774 43617.570312 56.049973 35222.179688 56.050175 21177.490234 56.050373 8468.933594 56.050571 3351.158447 56.05077 1820.307617 56.051041 2657.1521 56.051243 1441.349121 56.051441 202.575867 57.033066 1696.421387 57.033268 12232.06543 57.033474 26827.923828 57.03368 42159.425781 57.033882 41572.109375 57.034088 27074.150391 57.03429 13480.105469 57.034496 4978.144043 57.034698 2657.675049 57.034904 2109.361572 57.035107 2089.906494 57.035313 613.108582 57.849052 741.039978 57.849258 1239.224976 57.849468 1510.100464 57.849678 1382.738037 57.849884 907.381409 58.064728 10933.974609 58.064938 48781.644531 58.065147 95445.460938 58.065357 140066.46875 58.065567 126267.484375 58.065777 78978.078125 58.065987 35935.46875 58.066196 13060.84082 58.066406 6257.975586 58.066616 3658.873047 58.066826 659.091187 58.412987 707.084351 58.413197 1266.177979 58.41341 1480.122925 58.41362 1158.374268 58.413834 517.250122 59.048584 322.203156 59.048798 3790.579346 59.049015 12138.31543 59.049229 20935.173828 59.049442 25771.640625 59.04966 18915.990234 59.049873 10489.053711 59.050091 3372.748291 59.050304 1161.772583 59.050571 1698.303467 59.050789 1218.004639 59.051003 164.862854 59.20863 1034.870361 59.208843 1433.007568 59.209061 1495.990601 59.209278 1183.642944 59.209492 666.618958 66.033493 559.199646 66.033745 1285.470459 66.034004 1715.98877 66.034256 1529.197266 66.034508 881.783752 66.877975 733.39502 66.878235 1255.688965 66.878494 1507.510986 66.878754 1344.872803 66.879013 880.785645 67.22271 550.068359 67.222969 1531.268188 67.223236 2549.17041 67.223495 2905.374512 67.223755 2319.758545 67.224014 1235.612793 67.224281 360.775909 67.905373 749.529053 67.905632 1345.72229 67.905899 1578.600952 67.906166 1275.956299 67.906433 661.830017 68.04863 900.449463 68.048897 1431.328369 68.049164 5160.040039 68.049431 8977.758789 68.049698 11252.678711 68.049965 8414.914062 68.050232 4767.931152 68.050499 1504.789185 68.050766 528.344116 70.064133 104.362701 70.064407 2491.661621 70.06469 8043.455566 70.064964 13933.202148 70.065247 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88.075706 30346.220703 88.076103 24099.113281 88.076492 14210.907227 88.076889 4963.34375 88.077278 1202.053955 89.058777 1162.772949 89.059181 2228.069092 89.059578 2792.700439 89.059975 2445.397461 89.060371 1474.734131 89.060776 520.94873 90.089249 1157.320435 90.089653 2006.809814 90.090057 8088.225098 90.090469 27962.802734 90.090874 52598.179688 90.091278 75476.445312 90.091682 66570.65625 90.092087 40768.617188 90.092491 17024.779297 90.092903 4559.581543 90.093307 1418.691772 90.093712 1202.258301 93.042358 2698.486084 93.042786 2991.238281 93.043213 10755.28418 93.04364 41261.03125 93.04406 89830.539062 93.044487 142171.59375 93.044914 148500.984375 93.045341 98426.648438 93.045761 49866.710938 93.046188 15175.623047 93.046616 5102.271973 93.047043 3065.436279 93.04747 1240.564697 94.063713 430.200439 94.06414 1480.746338 94.064575 3194.54541 94.06501 6554.633789 94.065445 6682.672852 94.065872 3448.995117 94.066307 1796.240356 94.066742 654.086487 95.05838 1072.396606 95.058823 5269.458008 95.059258 20817.501953 95.0597 43683.101562 95.060135 68095.304688 95.060577 67823.304688 95.06102 43636.097656 95.061455 20928.03125 95.061897 5996.42041 95.06234 2161.390625 95.062775 1821.283813 95.063217 1247.312744 99.043419 1307.873901 99.043884 2157.760986 99.044357 2236.464355 99.044823 1505.143555 99.045288 630.256653 107.811111 954.411438 107.811646 1629.789551 107.812172 1908.015747 107.812706 1567.63623 107.81324 820.929993 109.06263 939.765198 109.063171 1854.689575 109.063713 2272.317627 109.064255 1839.682007 109.064796 936.824707 110.038704 568.955322 110.039253 1613.996948 110.039803 2608.977295 110.040352 2883.080811 110.040894 2196.910889 110.041443 1090.723022 110.06662 2922.172363 110.067162 8028.508789 110.067711 17907.164062 110.06826 25866.609375 110.06881 31312.441406 110.069359 96905.851562 110.069901 344034.3125 110.07045 712314.8125 110.070999 1105212.375 110.071548 1107694.25 110.072098 716480.8125 110.072639 349197.28125 110.073189 101732.3125 110.073738 34362.179688 110.074287 25848.03125 110.074829 15577.246094 110.075378 5130.068359 110.075928 1918.196777 110.099495 1359.292114 110.100044 2287.043457 110.100594 2645.628174 110.101135 2193.50415 110.101685 1274.724854 111.053467 849.395569 111.054024 2190.750244 111.054581 3869.414062 111.05513 6610.729004 111.055687 3999.800049 111.056244 2272.874756 111.056801 797.638794 117.052673 587.458923 117.053276 1884.669434 117.053871 3454.17334 117.054474 4274.906738 117.055077 3735.183838 117.055679 2256.927734 117.056274 900.378296 120.255653 664.966309 120.256279 1366.259155 120.256905 1776.304688 120.25753 1552.604126 120.258156 824.985107 121.038704 737.02655 121.039337 1462.042358 121.03997 1731.682495 121.040604 1355.48584 121.041237 670.871643 121.80648 872.853577 121.807114 1440.003052 121.807755 1778.545166 121.808395 1674.505615 121.809029 1134.932617 122.05806 618.243103 122.058701 1382.969116 122.059341 1953.100952 122.059975 1906.731934 122.060616 1242.203003 123.006882 1342.815308 123.00753 2201.145752 123.008179 3262.270264 123.008827 10393.586914 123.009476 35454.140625 123.010117 70591.429688 123.010765 107069.226562 123.011414 102958.085938 123.012062 65077.707031 123.012711 30020.513672 123.013351 7859.96582 123.014 2289.59082 125.069199 621.787476 125.069855 1508.988037 125.070518 2296.661621 125.071182 2387.378418 125.071846 1665.84314 125.07251 676.615234 127.03698 611.983337 127.037659 1466.054688 127.038338 2283.173584 127.039017 2488.452393 127.039696 1865.627686 127.040375 845.596436 138.064926 710.650452 138.065689 1773.53833 138.066467 2605.165039 138.06723 2564.878906 138.067993 1689.638916 138.068771 633.210815 141.020462 1359.079102 141.021255 2262.941406 141.022049 2501.651611 141.022842 1933.762573 141.023636 1020.824829 148.084686 1017.199341 148.085541 2094.170898 148.086395 2789.300781 148.08725 2589.304932 148.088104 1663.630005 148.088959 666.672913 150.051895 655.644287 150.052765 3243.237793 150.053635 7888.006348 150.05452 12915.880859 150.055389 14238.462891 150.056259 9433.746094 150.057129 4581.678223 150.057999 664.404663 152.068939 1115.731323 152.069824 1862.700684 152.070724 2109.162109 152.071609 1716.055054 152.072495 973.559021 152.867126 789.747681 152.868027 1396.180298 152.868927 1783.761108 152.869812 1782.140747 152.870712 1411.802246 152.871613 845.581543 156.070099 834.111206 156.071014 4004.13208 156.071945 6936.11084 156.072876 11616.883789 156.073792 33993.921875 156.074722 107386.640625 156.075638 201891.296875 156.076569 292951.875 156.077499 264446.65625 156.078415 162867.328125 156.079346 69046.03125 156.080261 16970.644531 156.081192 4202.770996 156.082123 4073.896729 156.083038 2117.468506 156.083847 3191.117188 156.084778 1111.216797 166.08902 650.64801 166.090027 3603.560791 166.091049 3955.614014 166.092056 4639.049805 166.093079 6668.737793 166.094086 20246.896484 166.095108 67288.132812 166.096115 131262.546875 166.097137 196516.4375 166.098145 185438.8125 166.099167 116377.398438 166.100174 52322.453125 166.101196 13469.357422 166.102219 4010.141113 166.103119 4157.256836 166.104141 3466.827393 166.105148 3760.857178 166.106171 88.312637 168.064545 697.136719 168.065567 3439.547363 168.066605 12197.363281 168.067642 22479.513672 168.068665 31540.199219 168.069702 26623.919922 168.07074 15817.77832 168.071777 5901.214844 168.0728 1161.749512 180.637146 779.197021 180.638306 1378.306885 180.63945 1738.15271 180.640594 1624.552856 180.641754 1095.905518 182.2005 1124.53833 182.20166 1691.626953 182.20282 1819.677368 182.203995 1432.655029 182.205154 798.972412 194.085632 480.405426 194.086914 1580.963745 194.088196 5534.951172 194.089478 18049.152344 194.090759 35593.492188 194.092041 53810.929688 194.093323 51825.058594 194.094604 32691.835938 194.095886 14937.035156 194.097168 3320.261719 194.09845 131.605255 195.072693 689.739563 195.07399 1651.819824 195.075272 2438.245361 195.076569 2476.782715 195.077866 1763.345581 195.079147 823.667297 201.134674 1032.729858 201.136017 1582.425171 201.137375 1785.748169 201.138733 1486.839233 201.140076 847.873169 212.085815 1442.652222 212.08728 9999.740234 212.088745 21037.529297 212.09021 74339.492188 212.091675 269998.71875 212.09314 498894.96875 212.094604 698972.9375 212.096069 590405.8125 212.097534 358244.59375 212.098999 143503.390625 212.100464 74689.757812 212.101944 89346.382812 212.103409 109124.648438 212.104874 78574.078125 212.106339 31786.875 232.888519 1097.298828 232.890198 1687.340698 232.891876 1828.9729 232.89357 1463.164917 232.895248 835.266663 END IONS BEGIN IONS TITLE=CCMSLIB00016339317 PEPMASS=212.102 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 3-methylhistidine-C2:0 (delta mass:42.01) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C9H13N3O3/c1-6(13)11-8(9(14)15)3-7-4-10-5-12(7)2/h4-5,8H,3H2,1-2H3,(H,11,13)(H,14,15)/t8-/m0/s1 INCHIAUX=FKTXRTPBUWLETL-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339317 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339317 SCANS=912 76.827492 1827.401611 79.198341 1857.221069 80.049644 4226.588867 83.060501 9042.21875 87.04406 4563.120117 87.083801 1846.119873 88.527924 2206.957031 94.064903 2412.770508 95.060196 2938.160156 96.044289 70764.203125 96.068085 16850.169922 97.076073 3020.020264 98.03791 2030.222046 98.059944 2651.42041 99.043556 2816.631104 101.741806 1775.482056 102.144684 1888.272949 102.252373 2288.023926 108.044037 3031.302002 109.075928 136305.625 110.060066 7187.973633 110.071182 1809.677246 114.066185 5978.731934 118.208946 1837.375244 122.059372 2151.394287 122.926231 2190.325439 124.086784 236818.609375 125.023186 7150.625488 125.05999 2040.199829 125.070717 8238.991211 126.054802 3276.737793 126.102341 14630.62207 131.972687 3869.051514 134.059769 5685.591797 135.055878 2064.396973 140.070267 4592.92041 142.970306 2028.515015 148.07547 7835.189941 148.086838 9000.56543 149.984161 2527.96167 150.090912 3462.264404 150.102402 4370.838867 151.935806 4329.812988 152.070145 9764.84375 152.081635 8711.864258 152.106003 2687.9104 153.054626 4125.227051 153.06575 22685.666016 166.085632 10917.147461 166.097397 114450.515625 167.078384 2241.05835 168.112473 15804.754883 168.933289 4552.995605 169.915878 3005.616699 169.945999 12250.015625 170.092117 111713.023438 176.070053 8639.851562 184.107727 4614.311035 186.943115 8406.634766 187.927521 15391.524414 194.077438 29138.820312 194.093384 18213.482422 194.117691 5124.413574 195.076004 7686.690918 195.112213 2585.711914 212.054047 14115.557617 212.10466 178220.078125 212.126785 25631.380859 212.161331 17782.464844 229.948685 4879.105957 END IONS BEGIN IONS TITLE=CCMSLIB00016339318 PEPMASS=214.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C8:1 (delta mass:124.0886) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H19NO3/c1-3-4-5-6-7-8-10(13)12-9(2)11(14)15/h7-9H,3-6H2,1-2H3,(H,12,13)(H,14,15)/t9-/m0/s1 INCHIAUX=YFGHKQGLOCQXGA-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339318 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339318 SCANS=913 51.989136 1073.019653 53.039135 2077.866211 55.018356 15730.952148 55.054798 234276.53125 56.058094 5210.56543 56.965401 16354.111328 57.034016 19534.580078 57.070511 20644.453125 67.054657 65933.34375 69.033875 32094.277344 69.070274 519916.15625 70.073509 12605.806641 71.049591 9152.46875 71.086029 10514.260742 72.081223 2122.182617 73.065338 2232.101562 74.024223 2488.761475 74.096634 1490.506714 76.039619 679889.3125 77.04287 2708.153564 79.049843 2245.18457 79.054497 68714.75 80.057755 1843.545532 81.070114 171378.5 82.073517 3048.814209 82.351585 1343.856445 83.049332 42024.835938 83.085739 108052.226562 84.044518 1930.515625 84.089172 1860.315063 85.028519 2980.114746 85.064903 5698.791016 85.101509 3301.598145 86.096535 1781.398071 88.039421 6133.1875 88.07579 2121.146484 90.055107 870766.875 91.053802 17900.101562 91.058701 7228.538574 93.07003 131241.6875 94.073349 7097.162598 94.980019 1328.264526 95.049225 6757.18457 95.085655 112161.15625 96.088974 3050.266113 97.058609 2532.618164 97.064934 69844.023438 97.101318 398050.4375 98.060097 5445.474609 98.068413 1896.39502 98.104706 9164.043945 98.975487 6680.208496 99.044075 2157.67627 99.080322 10724.242188 101.02343 2455.315674 105.070107 11091.333984 107.049599 1747.085571 107.085655 48731.621094 108.051086 1251.702148 108.080917 3038.830322 108.088531 1496.088379 108.684677 1521.024414 109.06488 5355.212402 109.101425 32930.867188 110.096581 1877.323608 111.080551 6928.221191 111.11692 145478.359375 112.075836 15587.40332 112.112556 2972.302979 112.120483 6077.067383 113.060249 2381.052979 113.096222 2365.258789 116.070412 2508.495361 116.985733 10550.150391 117.069939 6887.062988 119.085716 53973.894531 121.064941 7762.440918 121.101303 201531.421875 122.09639 8282.643555 122.10482 7102.466309 122.267448 1690.715942 123.080681 6048.166016 123.116882 7440.075195 125.096237 114636.5 126.091393 15786.169922 126.099541 3469.604736 126.119186 1278.896973 126.127594 10557.524414 129.070099 1855.237183 130.086594 2748.12793 131.0858 5994.650879 133.101212 35258.085938 134.996643 6477.731445 135.080399 13739.268555 135.117096 15205.852539 136.084564 1511.658203 136.120789 2093.493652 137.096252 48116.984375 137.132339 3243.158203 139.111862 334961.15625 140.115341 11825.991211 141.090668 1800.02417 143.085724 3049.474854 145.064835 2152.367432 145.102051 1885.830566 147.080841 7571.709473 149.096725 2560.422363 149.132751 17354.388672 150.007507 6538.456543 150.136871 2373.794189 151.112 21216.539062 153.055038 14103.530273 153.09111 2411.841064 153.128098 2673.452881 154.058762 5393.724609 154.122757 48511.636719 155.070633 5375.045898 155.085007 1792.476318 155.107132 2807.842773 155.576599 1641.509766 157.100906 3436.858643 159.117233 8583.482422 160.119904 1632.464111 161.077927 8295.302734 161.096817 2393.827637 161.132874 9359.244141 162.091476 8561.513672 163.060883 1582.525391 163.075546 7650.883789 164.073578 2549.699951 164.107529 10388.575195 164.7724 1663.479126 165.091217 24837.333984 167.070419 2034.930176 167.14299 1896.632446 168.018387 1538.454834 168.10173 2403.861328 168.138596 32367.503906 169.101181 2434.315186 169.123245 1547.741699 170.08345 55386.101562 170.584717 8467.196289 171.117523 2814.415283 172.133118 11843.646484 173.078049 32596.509766 173.579132 3439.69873 177.091064 2550.734375 177.127243 2258.640381 177.163132 2483.074707 179.073257 1505.197998 179.08873 10284.12207 179.106796 6242.994629 179.143143 2136.588623 181.591492 2269.629883 182.083389 168873.875 182.11705 14567.868164 182.585007 38505.148438 183.084869 2076.512451 183.101273 2163.21167 184.585876 2186.265869 187.11232 2170.025635 191.088638 311958.59375 191.590317 55318.144531 192.091614 2571.338135 193.591507 11107.410156 195.10173 1928.220825 195.138138 7109.739746 196.131744 10503.057617 197.116058 2351.086426 197.13324 2459.116943 200.059525 8292.06543 200.095047 12053.176758 200.594925 2899.55957 201.111923 11285.681641 202.074783 1925.876953 202.596939 16591.548828 203.097275 2488.573975 213.092773 1866.222778 213.127426 2378.986572 213.146164 7873.884277 213.163651 8717.529297 213.182312 1763.360107 213.291443 1595.950806 214.087158 8938.071289 214.143936 313090.71875 215.108749 10244.981445 215.126663 6866.271484 215.145401 21423.294922 215.179352 2149.694824 220.065781 5686.434082 END IONS BEGIN IONS TITLE=CCMSLIB00016339319 PEPMASS=214.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C5:1 (delta mass:82.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C11H19NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h5-6,8-9H,4,7H2,1-3H3,(H,12,13)(H,14,15) INCHIAUX=MOJKCWZLSJANIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339319 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339319 SCANS=914 53.038799 9821.998047 53.570545 2215.041992 55.054462 337018.71875 56.964962 3223.07251 57.070087 134106.078125 58.065308 3179.605713 59.049309 3925.985352 62.023884 3043.175049 63.253506 2289.12915 65.615616 2234.800537 67.054253 3563.055664 69.033333 13547.432617 69.069847 37219.40625 69.796051 3324.63208 70.065178 3334.72168 72.080734 92640.734375 73.077866 2690.000977 73.083954 13662.704102 74.023529 151211.203125 81.069725 5591.544922 83.049004 133909.953125 83.085388 5831.73584 84.044312 4476.866699 84.080544 6204.459961 85.064796 9172.742188 86.059982 6102.03125 86.096321 1349929.25 86.179131 3032.942627 87.063377 3706.094971 87.080399 3194.172607 87.099747 11161.873047 88.039352 12549.072266 88.075592 2924.091797 90.903183 20788.943359 91.054184 5783.466309 93.07003 3513.040039 95.048935 6171.144531 95.085556 8201.860352 98.060211 11416.673828 100.075768 5752.696289 102.054718 6465.24707 102.09156 4406.425293 106.63282 2328.177979 112.0755 272988.09375 114.091431 4597.628906 115.094696 2980.183594 116.106926 5176.23584 117.110359 5029.38916 119.085533 3321.279785 123.117142 2285.257812 126.127403 6498.82373 130.08606 224204.3125 131.929535 16871.388672 132.1017 679619.1875 136.083847 3405.419678 140.142944 6634.175293 141.000168 3515.827637 141.146576 22906.470703 149.012741 3086.775879 149.940399 85422.195312 150.10022 2826.677246 154.016541 2849.422607 154.122818 18622.867188 158.027069 3533.358643 160.111542 3408.306396 161.133224 3837.318604 167.951019 8130.29248 168.138321 43396.304688 169.141434 7852.263672 170.096085 2409.954834 172.132843 13356.682617 172.955872 10274.782227 172.969879 2271.18335 182.115768 2501.498779 186.151016 3890.809082 186.167877 19401.9375 187.123001 7457.526855 196.096207 2778.836426 196.131821 12421.928711 197.117035 3468.956299 213.982162 9384.535156 214.068604 5055.049316 214.08728 4264.311523 214.107269 12424.166992 214.124786 9183.755859 214.143387 24155.990234 214.162399 49236.09375 214.183182 4156.97168 214.215881 9901.111328 214.25322 6837.186523 215.045212 3048.886719 215.089386 5136.766113 215.117798 4016.287598 END IONS BEGIN IONS TITLE=CCMSLIB00016339320 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C8:0 (delta mass:126.1042) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C13H27NO/c1-3-5-7-8-9-11-13(15)14-12-10-6-4-2/h3-12H2,1-2H3,(H,14,15) INCHIAUX=DRJSKEIJWJWZQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339320 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339320 SCANS=915 75.693375 5029.90625 81.07045 52546.675781 83.081512 6064.175781 83.085991 32550.470703 84.045029 6421.979492 85.065178 8443.199219 86.060509 25485.832031 86.09671 6102.289551 88.076103 748909.875 88.112511 95237.289062 89.079376 29800.214844 93.069809 7076.936035 95.085617 45515.324219 97.101433 25636.871094 99.081017 7217.875488 100.075989 35342.09375 102.091599 318743.1875 103.09478 24097.886719 103.954338 5316.825195 105.070267 9073.520508 109.039078 6230.369629 109.101318 28356.396484 116.106949 55752.402344 123.479927 5196.132324 125.096092 8728.167969 128.106522 5997.729492 128.437302 5108.344727 130.122711 18162.197266 131.085464 8482.086914 133.101074 9200.915039 136.050354 7258.173828 140.143082 31650.691406 141.12735 6069.07373 144.138107 950915.5 145.101501 13622.292969 145.141541 98516.09375 154.060654 8056.542969 154.122665 11773.448242 158.153748 4964183.0 159.11644 21964.138672 159.157257 553859.9375 160.159439 21543.335938 172.169235 26500.644531 173.132355 8460.564453 197.190018 28426.455078 214.216156 17052424.0 215.12648 22135.080078 215.219513 3020633.0 216.222107 152609.375 228.779114 6272.365234 236.159775 5838.351074 END IONS BEGIN IONS TITLE=CCMSLIB00016339321 PEPMASS=215.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylcadaverine-C4:0 (delta mass:70.042) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCCCNC(C)=O INCHI=InChI=1S/C11H22N2O2/c1-3-7-11(15)13-9-6-4-5-8-12-10(2)14/h3-9H2,1-2H3,(H,12,14)(H,13,15) INCHIAUX=WOWRXZFQKCVMNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339321 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339321 SCANS=916 55.054752 33652.800781 56.049984 43059.972656 56.280102 23162.433594 56.291637 19872.71875 56.96529 154808.625 60.044796 760200.3125 68.049774 22446.722656 69.070114 781516.1875 70.065422 1067525.75 71.049423 45280.289062 71.068794 41733.957031 72.044632 2194058.25 72.080994 962251.4375 72.084763 46442.089844 73.04805 33165.488281 80.500221 21538.263672 82.065269 39261.234375 84.080872 8081646.5 84.959816 284262.75 84.9646 33079.894531 85.084007 260286.015625 86.060204 50888.367188 86.096481 7119831.0 87.067902 109054.773438 87.099922 148759.09375 88.075706 1127025.5 98.096527 115518.101562 100.075706 98961.710938 106.670586 25929.300781 106.846001 26901.128906 110.096008 27433.572266 112.075584 58111.566406 112.112076 49002.835938 116.070572 1573098.0 117.073883 28750.806641 123.054672 26690.382812 124.075523 35943.976562 124.099564 37479.496094 125.107292 158463.203125 126.091293 3393498.5 127.006783 34730.636719 127.094803 126127.695312 128.106949 8680112.0 129.110535 400127.875 138.12764 1942009.875 145.133469 423633.4375 147.033691 38249.914062 147.091568 21849.951172 153.102219 4070569.5 154.105988 231925.734375 155.154068 171716.828125 156.138367 3300180.75 157.142105 114572.570312 173.165161 304537.40625 174.991287 355616.875 175.027802 187435.734375 187.0457 31455.066406 193.00206 145999.421875 193.038086 174692.140625 197.164764 8034820.5 198.112762 50340.730469 198.16832 480240.84375 199.341583 26764.169922 215.140259 1600034.0 215.175537 34701544.0 216.123581 47055.109375 216.178909 2528177.5 232.992401 25430.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016339322 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C8:0 (delta mass:126.1046) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NCCCCN INCHI=InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) INCHIAUX=LZOQAEPIPYKRTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339322 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339322 SCANS=917 55.054802 45435.746094 57.07032 1197740.75 58.073608 14478.384766 59.049652 9229.536133 64.471024 9086.200195 64.691078 9343.741211 67.054535 81655.585938 69.070091 11997.362305 70.065308 18228.486328 71.0494 10050.257812 72.081024 6909232.0 73.08429 131111.0 81.069832 12004.901367 83.085869 9767.96875 84.080856 17827.191406 86.096375 83435.179688 88.075661 11547.298828 89.107323 341971.09375 91.054024 11092.06543 95.085518 16548.925781 97.723076 9700.677734 109.101204 321147.75 110.068153 12191.224609 117.001923 15473.989258 121.736473 15842.547852 127.11171 2547848.0 128.114868 93170.53125 144.138382 373708.375 145.141006 16380.37793 156.138504 238358.109375 174.148544 21729.990234 183.087433 11825.287109 183.104996 12131.43457 188.044174 11868.978516 198.185165 16012827.0 199.188538 811609.5 215.211914 5531209.5 216.215286 318225.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016339323 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C7:0 (delta mass:112.0891) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC(=O)NCCCCCN INCHI=InChI=1S/C12H26N2O/c1-2-3-4-6-9-12(15)14-11-8-5-7-10-13/h2-11,13H2,1H3,(H,14,15) INCHIAUX=XUMZJNDXNCCTBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339323 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339323 SCANS=918 55.054893 15508.392578 60.606819 9531.578125 63.008026 10436.649414 67.054543 121909.3125 69.070213 335475.125 70.065605 16411.019531 75.113892 12385.352539 81.070091 19296.365234 84.080978 48885.746094 85.101509 51624.496094 86.096588 13811989.0 87.099777 240480.921875 88.075615 18133.779297 90.869736 13742.390625 93.069939 23948.470703 95.085609 3933800.25 96.08902 103931.0 97.726624 11409.944336 100.816681 14072.838867 103.12307 1538046.5 104.126526 26785.539062 113.096138 125738.929688 130.12262 169392.125 142.122696 819646.4375 179.106277 14872.902344 198.185318 5888685.0 199.189026 282139.6875 215.212128 11996461.0 216.215408 700509.75 END IONS BEGIN IONS TITLE=CCMSLIB00016339324 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C5:0 (delta mass:84.0573) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) INCHIAUX=CYJKKIABZJEJAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339324 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339324 SCANS=919 79.054794 31529.757812 80.058655 1722.269043 81.034073 8454.677734 81.070457 33109.253906 82.065994 1141.509033 82.073547 2566.031494 83.049675 9570.517578 83.086082 50878.804688 84.081284 13484.304688 84.089142 4565.19043 85.029007 3107.316895 85.065361 442236.375 85.101753 2481.772705 86.011642 1275.90271 86.060814 12249.709961 86.068596 27209.339844 86.096931 2365979.5 87.044525 3012.044189 87.068817 1344.508301 87.094307 10464.975586 87.100151 154643.984375 88.039764 1956.846436 90.055168 1403.954102 91.05468 31705.919922 92.057991 3092.961426 93.070358 40816.792969 94.073814 2184.508789 95.049622 6813.06543 95.060905 2905.719238 95.085945 39276.472656 96.089424 3310.291992 97.065331 9569.150391 97.101593 104852.765625 98.060661 2655.195068 98.105072 9263.59668 99.044472 2148.830566 99.080971 8663.732422 100.03936 1325.442505 100.075989 8827.625 100.112282 11951.729492 101.059998 2248.052002 102.055252 1554.487183 104.070786 1479.582764 105.070175 30792.048828 106.0737 2734.350098 107.0494 7905.629883 107.085793 116852.054688 108.088974 13816.418945 109.064987 7951.469238 109.101418 44390.871094 110.104683 11088.59668 111.043694 1481.635498 111.08075 10736.750977 112.112427 5870.39209 113.059769 3077.219238 113.096291 1838.83728 115.075195 2178.879639 116.071022 1901.781372 116.106445 1681.281738 117.069916 14741.579102 119.049698 1487.041992 119.085838 15639.932617 120.080803 1795.612427 121.064903 6608.202637 121.100983 10377.229492 123.080566 2818.758789 123.116905 7696.273438 124.112244 34466.796875 125.096207 158729.375 126.099564 18428.886719 128.107086 2458.343994 129.069946 14405.470703 131.085251 13104.318359 132.101913 2155292.25 133.06485 8997.864258 133.105942 161779.1875 134.104507 35222.230469 135.043427 1454.709961 135.080338 80439.75 135.107925 1719.424927 135.116837 7886.102051 136.083969 9656.744141 137.09639 9957.640625 137.132614 1530.873901 139.075119 1437.676147 139.111511 2345.629395 142.122513 47930.089844 142.158844 9658.688477 143.070526 1550.9823 143.085175 12002.21582 143.106506 6010.385254 143.125641 3050.647217 145.100967 9088.46875 147.080536 5905.238281 147.116638 5529.091309 149.095764 2022.736572 151.111618 35011.257812 152.105545 24056.640625 152.11586 8100.459961 153.078842 3049.299805 153.090866 81907.898438 153.109451 2575.805176 154.09433 7955.915039 154.12233 2528.942627 155.07077 2550.135986 155.085281 6644.698242 155.106552 5396.885254 156.100922 1835.548828 157.101425 21903.611328 158.105576 1439.766602 159.07991 1870.658203 159.116653 8060.85498 161.059448 2132.833496 161.095657 14006.676758 161.132401 9456.962891 162.099426 6371.053223 162.135849 2247.185547 163.147903 23467.957031 164.059372 2782.231201 164.152634 1895.680542 169.122696 1859.172119 170.117401 392606.4375 170.153671 116491.140625 171.055359 2211.529785 171.0802 2665.662354 171.101578 13962.067383 171.11937 64776.109375 171.137619 7903.959961 171.157425 13125.972656 172.120026 3087.130371 172.13295 4998.543945 173.095581 3214.624512 173.118256 2230.274658 173.132782 3122.0896 174.062637 1794.914062 175.027924 2022.092896 175.074722 1771.948608 175.111633 7805.691406 179.106888 6417.29248 180.110535 1901.465454 181.100601 1870.67688 181.121384 2009.246338 181.157959 13572.561523 182.162415 2439.283691 184.093094 3109.637695 184.169647 5602.983398 186.090317 2150.213379 187.028061 1669.762207 187.111389 1899.575806 188.070221 8418.264648 188.127731 6140.234375 189.127121 16294.672852 189.163681 2732.612305 194.94278 6682.451172 197.209076 6644.771484 198.112808 2168.991455 198.14888 44794.882812 198.184998 11185.058594 199.076843 2720.953125 199.111847 15850.270508 199.131363 3267.31543 199.150513 10495.791016 199.169235 1761.946167 199.188629 1985.143555 200.107025 6162.621094 205.038437 2916.297363 215.058121 1585.150757 215.089828 2514.296875 215.107864 2091.400391 215.126755 28860.851562 215.143555 3066.763428 215.177582 2532.186035 215.220123 24381.181641 216.066147 2636.201416 216.126907 11567.890625 216.15947 41488.296875 216.194412 21315.412109 217.083542 2887.456543 217.104019 87888.851562 217.122589 45546.042969 217.142349 22954.755859 217.161301 22243.4375 217.168579 20146.326172 217.195801 3692.177002 218.044418 6392.924316 218.11525 2727.891602 218.147705 2948.585938 218.19017 14973.699219 218.210251 3384.440186 227.921677 2081.798096 END IONS BEGIN IONS TITLE=CCMSLIB00016339325 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C5:0 (delta mass:84.0574) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) INCHIAUX=CYJKKIABZJEJAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339325 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339325 SCANS=920 78.972717 2826.338623 83.049706 4649.57666 84.045044 2853.89502 84.052666 3202.092041 85.065369 573485.9375 86.060684 72672.109375 86.096962 3778248.25 91.054604 3173.000977 94.714424 2855.499512 95.086121 5504.373535 97.065361 6733.480957 99.080856 128872.132812 100.075943 4414.248047 101.023773 11944.242188 102.055229 16627.316406 104.071075 5937.767578 112.075943 3977.578125 114.055267 14891.865234 115.028458 2987.383789 116.071075 13135.087891 118.086456 655104.25 121.101257 5505.018555 124.075737 5059.594727 127.111954 4525.851562 128.032608 3897.77417 132.101944 3121268.25 134.105347 4279.835449 135.11647 3950.316406 139.110962 3077.237793 140.034271 4431.146484 142.049438 3994.452637 142.12262 89236.40625 151.549179 4516.236328 152.06369 3538.229736 152.106537 5157.773438 152.566193 2868.161133 156.046707 3216.70874 156.101791 6850.35791 163.558136 3258.653809 167.559479 3020.041016 168.138321 6184.394043 170.062881 7521.304688 170.080444 21230.355469 170.117554 769195.375 170.154007 211863.578125 172.061874 10422.12793 181.122574 4236.44043 184.132965 9318.606445 187.044739 3346.327881 188.022949 6987.934082 188.07019 10108.510742 188.106125 3991.435059 188.124863 3810.833008 198.075928 125994.351562 198.091537 5120.474609 198.110962 17256.710938 198.132034 4015.964111 198.148895 58902.0625 216.065918 9982.077148 216.084152 120258.9375 216.121048 23784.261719 216.140488 5878.894531 216.158569 63980.101562 225.870499 3482.862793 227.921341 4573.253418 END IONS BEGIN IONS TITLE=CCMSLIB00016339326 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C8:0 (delta mass:126.1043) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H21NO3/c1-3-4-5-6-7-8-10(13)12-9(2)11(14)15/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15)/t9-/m0/s1 INCHIAUX=PWDZZFPSEZIBRW-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339326 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339326 SCANS=921 53.002556 1589.182495 53.038891 1123.239868 54.228237 1087.925659 55.018169 6696.735352 55.054497 22175.402344 56.049831 7314.641602 56.057854 1268.942993 57.033768 15985.422852 57.070129 453167.03125 58.065483 1446.97168 58.073406 9477.222656 59.049335 4934.452148 59.617882 1023.405701 61.039829 63764.894531 62.060249 2368.196533 67.054283 50325.988281 68.049591 2125.35083 68.057556 4792.126465 69.033585 2559.677246 69.066124 2023.317017 69.069893 59541.089844 70.028763 2472.186523 70.065269 6072.523438 70.073219 4599.009277 70.777779 1166.195801 71.049149 13110.494141 71.082169 1010.462769 71.085464 11089.722656 71.288521 1415.916748 72.080711 4959.739746 73.028198 1640.187744 73.064644 2566.23584 74.09655 1717.762085 76.039345 4168.332031 79.054184 12685.605469 81.069847 68676.484375 82.073174 11297.287109 82.825546 1153.588257 83.04908 10184.704102 83.085442 41339.957031 84.044395 1056.496704 84.080986 2225.109375 84.088921 5305.062012 85.028397 1280.906006 85.064598 13340.246094 85.100899 1624.648926 86.059814 2852.594238 86.067955 1844.324097 86.096405 1880.778809 87.044205 2625.79248 88.039131 2008.019775 90.054893 1272020.75 91.053436 9564.087891 91.058853 18344.867188 91.843163 980.057434 92.057228 1264.244873 93.069756 27998.140625 95.049179 5005.617676 95.085442 91600.765625 96.080231 1475.826538 96.082542 1866.636353 96.088737 30770.511719 97.064781 31550.611328 97.100998 22240.046875 98.059982 2263.078613 98.067719 2160.312744 98.096344 1304.086304 98.104294 2308.504395 99.04425 7921.250488 99.055267 5281.720215 99.080421 7015.487305 99.255356 1339.073853 100.075607 5517.159668 100.083351 1580.099609 101.03463 1363.41272 101.059685 12063.862305 105.07 13741.650391 107.049126 2217.359375 107.085403 29533.283203 109.064735 5057.819824 109.101112 84861.71875 110.096329 4226.752441 110.104614 9121.364258 111.044121 7017.476074 111.080307 17182.341797 111.116646 13253.224609 113.035431 1191.745483 113.095741 1626.088501 114.091347 4887.70752 115.07518 2551.523926 117.069862 7043.842285 118.072769 1264.649658 118.086388 1613.79895 119.08551 17229.330078 120.088699 2496.876221 121.064636 13995.152344 121.100998 19222.128906 122.104034 1891.667847 123.043968 1237.576416 123.080475 7279.76709 123.116631 2507.195068 125.059624 4884.822754 125.09597 16197.725586 126.099266 1279.585205 127.075195 5397.223633 127.111618 238944.4375 127.183304 1139.560425 128.106644 3839.734131 128.11499 11315.010742 128.143219 131956.265625 129.054703 2417.922607 129.069916 7351.541504 129.146561 25256.671875 131.085587 13579.217773 133.065033 2236.353516 133.101028 17089.683594 134.10437 7794.13623 135.044434 1214.891724 135.080597 11221.947266 135.116592 51175.738281 136.120346 1934.838989 137.096085 8894.124023 137.132462 10403.291992 138.090698 9237.016602 138.099854 1417.980835 138.135773 2363.056641 139.075623 8454.108398 139.111572 8739.522461 141.090393 2731.399658 142.076874 1514.223145 143.054153 5618.943359 143.070312 4598.262695 143.085114 12340.544922 145.041412 1815.783569 145.064407 1202.249634 145.090683 1617.439453 145.100677 12729.12207 147.065872 2156.787354 147.080139 5384.853027 147.116577 6835.253418 149.095566 2444.816895 151.111191 1328.364136 151.148163 1900.99646 152.059601 14269.399414 152.069809 2698.289062 152.105896 2037.183594 152.116653 1612.207397 152.142303 1999.61377 153.091064 5968.570312 153.127274 33995.976562 154.122498 38729.597656 154.158447 8471.807617 154.562393 4616.52002 155.070312 2482.080566 155.084778 4069.468262 155.125961 15623.254883 155.142883 22156.634766 156.090515 1463.847778 156.101929 31773.511719 156.147247 2712.006348 156.174377 36846.554688 157.063965 1357.987793 157.087509 1984.999756 157.100998 49529.414062 157.121109 2150.8125 158.153503 7913.068848 159.0802 8491.481445 159.104355 1330.296387 159.116653 14305.466797 160.119446 1248.238281 161.065231 10232.383789 161.080612 2391.266113 161.094864 7947.536133 161.132324 15627.025391 162.135986 15410.417969 163.075089 2032.741699 163.111557 6927.187988 163.148468 12017.084961 163.567245 5404.432617 169.100449 2012.825928 169.177536 7630.94873 170.104904 1742.609985 170.117188 9058.939453 170.153778 18698.523438 170.190247 43667.304688 171.080505 2210.527588 171.116898 32936.339844 171.135696 2065.091553 171.148788 23782.148438 171.1931 1382.890625 172.133377 11036.414062 172.15274 2673.772461 172.1689 11438.333008 172.572418 5423.880859 173.082199 2038.574341 173.095688 9574.789062 173.133179 9179.416992 173.172012 1454.553223 174.089432 1462.871948 175.072159 22264.505859 175.096558 4841.49707 175.111435 23921.486328 175.147339 1822.693237 176.030701 1190.293457 179.106918 1945.281738 179.142761 6605.161621 180.148529 10498.533203 181.085205 2096.746094 181.100449 5454.40332 181.120834 8258.924805 181.159363 10754.648438 185.597031 1318.043335 188.107559 1916.384155 189.090637 1733.740234 189.112152 1610.75708 189.127609 17842.005859 189.163025 1775.730835 195.095627 6042.503418 197.131958 4782.617676 197.164902 44891.75 198.075439 5712.901855 198.095749 1751.832153 198.113052 5493.324219 198.149109 34146.558594 198.167862 11788.896484 198.183258 16732.220703 198.220505 9622.246094 199.04628 1585.445435 199.074203 1566.447144 199.093887 1985.065308 199.111237 29333.140625 199.13205 6304.547363 199.147903 9164.025391 215.127518 10014.612305 215.142319 17039.96875 215.175247 321328.9375 216.101822 23107.666016 216.131866 9072.047852 216.159653 13051.233398 216.178452 93412.53125 216.195709 6995.074707 216.231522 13001.277344 217.085144 16286.087891 217.103836 42175.121094 217.121933 88793.476562 217.142624 24847.287109 217.158752 29079.648438 217.19548 6872.444824 END IONS BEGIN IONS TITLE=CCMSLIB00016339327 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C5:0 (delta mass:84.0576) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) INCHIAUX=CYJKKIABZJEJAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339327 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339327 SCANS=922 53.003006 1969.233643 54.177086 1608.483643 55.055134 21086.748047 57.03442 2518.25708 57.058517 8825.396484 57.070824 518974.125 57.081558 5416.100098 58.074268 4378.316895 59.050034 4000.696777 62.060989 5471.629395 67.055054 19726.482422 68.058426 3684.271973 69.03447 3868.192871 69.070709 119025.664062 70.074066 3321.095459 71.050011 19021.78125 71.086433 11044.570312 72.081635 11415.540039 73.065582 3865.45166 79.055008 11233.44043 80.058571 2387.847168 80.491272 2204.350586 81.03434 2654.686279 81.070671 53429.726562 82.074013 10743.708008 83.028259 2057.949951 83.049728 25017.476562 83.086288 41466.636719 85.04332 2867.381348 85.065529 395077.6875 85.58947 2550.82373 86.074303 27104.677734 86.097076 2384839.0 86.117012 33186.453125 87.044868 2398.805664 87.100304 24921.382812 89.023689 3231.022949 89.060387 35550.851562 91.054893 15259.84082 92.058495 8721.652344 93.070686 21415.673828 94.074081 3459.614014 95.086182 48320.679688 96.089333 18882.015625 97.065407 42717.589844 97.101799 31806.359375 98.068871 16529.25 99.044609 12507.728516 99.081032 15877.693359 100.048157 5408.050781 101.060364 29624.425781 105.070572 14536.670898 106.073669 9790.699219 107.086037 52250.332031 108.089516 15450.140625 109.065369 10442.791016 109.101715 51418.316406 110.068687 2373.869873 110.104958 26653.347656 111.04454 116336.203125 111.080765 20198.701172 111.117279 44892.519531 113.060455 5475.084473 113.09687 4083.293213 114.063156 4161.90625 114.092148 3453.855713 115.075829 5523.715332 118.086411 3237.447998 119.085953 11192.500977 120.089569 5042.769531 120.81559 2140.928711 121.029015 3010.102295 121.101662 45626.957031 122.032753 2680.662354 122.105225 12920.790039 123.080742 14305.974609 123.117149 10159.550781 124.083809 3059.405273 124.120697 4122.983398 125.09639 11725.74707 125.132767 2508.697754 127.075645 9288.922852 127.112511 2887.297852 129.055298 19283.771484 129.07019 4978.111816 129.128082 2982.396484 130.072617 2568.330078 131.08606 4233.573242 132.058563 12621.419922 132.102219 1282087.625 132.139999 13068.791992 133.102051 27091.513672 134.104706 55649.070312 135.117126 32195.662109 136.120407 5468.663086 137.096191 4349.530273 137.13269 4758.648438 138.099457 2733.313477 138.136169 9272.425781 139.075287 2477.952637 139.11203 15512.142578 139.148254 3790.6604 140.115784 2352.532959 141.091003 4189.915039 145.100906 8855.029297 147.117172 2889.376221 151.111938 11935.393555 152.115448 30969.78125 153.127777 53915.675781 155.070572 167748.21875 155.105789 2478.735352 157.102417 7787.697754 161.133041 16752.861328 162.136719 21231.580078 163.112396 10080.193359 163.148285 51451.03125 167.108627 2521.839355 170.081833 2897.354004 170.116623 4034.614014 170.154312 112467.6875 171.138779 4739.633301 173.081268 174396.15625 175.112411 3242.630371 179.144165 3586.144043 180.146866 11903.455078 181.071457 3953.301514 181.086685 3632.033447 181.12265 18208.548828 181.15921 21216.625 198.076859 7972.753906 198.094604 10988.046875 198.149933 10724.125977 198.185623 9467.667969 199.096588 19829.701172 199.112747 5799.480957 199.132355 2597.36499 199.169479 2483.578369 216.103149 15613.899414 216.16066 4047.5271 217.086121 5263.07959 217.107208 105755.648438 217.124496 7775.288086 217.158783 4497.285645 END IONS BEGIN IONS TITLE=CCMSLIB00016339328 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C5:0 (delta mass:84.0578) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) INCHIAUX=CYJKKIABZJEJAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339328 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339328 SCANS=923 85.065376 3508422.75 86.06118 75967.976562 86.096924 29036544.0 87.149155 8667.021484 91.054512 12893.348633 93.069847 7979.516602 95.086205 12576.720703 99.081055 65768.351562 100.112183 14160.491211 107.084908 9076.569336 111.081116 13473.960938 118.086533 242618.765625 120.0895 9704.624023 132.101929 18608922.0 135.117599 11268.429688 139.075745 22121.003906 152.11499 15711.607422 153.127991 11945.956055 154.60704 10137.996094 163.111526 13689.530273 166.547363 9967.227539 170.15387 2558012.0 181.122498 48228.816406 198.075806 11892.204102 198.109543 13420.026367 198.148697 424252.65625 199.133133 19483.375 212.119614 8090.457031 216.08548 33925.804688 216.102173 19175.302734 216.123825 69950.71875 216.159332 419912.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016339329 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C6:0 (delta mass:98.0734) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C11H21NO3/c1-4-5-6-7-9(13)12-10(8(2)3)11(14)15/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15) INCHIAUX=CIXITHNTRDZSKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339329 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339329 SCANS=924 79.054955 49352.5 81.070595 111307.578125 82.065918 6728.258301 83.049904 30374.578125 83.08606 3549.620605 84.08181 4461.776367 84.541382 2541.772461 86.060745 1595296.375 91.054749 7212.356934 93.070534 134794.203125 95.086136 63042.082031 96.081299 7169.871582 97.06543 71465.054688 97.101822 85181.890625 98.096764 3117.646484 99.074791 4862.359863 99.0811 82436.578125 99.087608 5245.98877 100.076309 172244.109375 101.06031 587597.9375 105.070625 7538.659668 107.086113 53651.976562 109.102272 2338.262207 111.081047 6193.349121 111.117317 62967.140625 114.091949 6676.448242 114.128212 12180.220703 118.0867 348309.375 119.085884 12257.099609 121.101585 532135.375 123.08091 5085.570801 123.117081 4251.321777 131.0858 58119.460938 135.117111 3690.023193 138.127975 173347.75 139.111984 461843.0625 142.123001 25899.240234 149.096344 130327.757812 153.127197 5206.334961 156.13858 127741.609375 163.111893 6150.087891 166.122894 145476.765625 167.107071 40029.65625 168.047165 2839.474854 170.104858 2894.270996 171.138519 19717.988281 179.019424 2971.397705 181.122437 19149.689453 184.13356 1169266.125 185.117905 25540.457031 198.040421 4836.391113 198.091827 3260.562988 199.133118 24298.083984 202.142838 2605.729004 205.716537 2616.492432 216.067184 5287.422852 216.103027 7858.018555 216.139679 5123.429688 216.159378 46588.933594 216.176987 4578.983398 217.122849 5939.341309 217.143738 121986.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016339330 PEPMASS=216.207 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C4:0 (delta mass:70.042) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCNCCCCN INCHI=InChI=1S/C11H25N3O/c1-2-6-11(15)14-10-5-9-13-8-4-3-7-12/h13H,2-10,12H2,1H3,(H,14,15) INCHIAUX=IQZFMMMJIHWQII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339330 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339330 SCANS=925 51.856869 2690.603516 55.018215 953.905823 55.054768 8373.037109 56.965206 11380.59375 57.070454 1303.156738 58.065605 74633.351562 60.044964 1143.093506 67.054527 1213.894409 69.070374 2173.633545 70.065414 13857.939453 71.049347 13932.230469 72.081055 300362.90625 73.028816 1173.7771 73.084312 2099.932617 73.150818 1160.034302 74.060326 1515.872437 75.091919 7161.680664 79.054459 2041.185791 81.07003 3089.712158 84.080856 40251.066406 84.959793 44114.535156 85.963387 1996.59668 86.096458 5078.534668 87.04393 1273.67395 88.075745 3098.376221 91.015213 1236.856934 93.069786 5390.788574 95.085457 2607.93042 96.044205 1645.130981 97.064796 3047.674561 98.975258 1952.557251 100.075684 34284.753906 102.970161 10142.412109 103.974022 1145.554565 105.069939 2008.101196 107.048996 1623.533203 107.085457 1620.442139 111.044266 1374.022339 111.080452 2011.007324 112.112091 139540.390625 113.115417 5245.820801 113.599365 1802.567261 116.070496 5169.001953 118.086128 7785.147949 120.980415 2737.109375 121.064911 1640.921997 123.079681 1548.281616 123.116798 2166.346924 126.043556 1412.712036 128.107025 112411.671875 129.110641 2025.85437 129.138519 25343.216797 130.122742 5937.212402 133.101181 1865.328369 142.122757 359658.53125 143.126114 14985.564453 144.080627 19242.169922 145.133606 20717.222656 146.165283 2794.771484 155.071167 1962.209595 156.102249 1530.268188 157.026276 16649.304688 158.928024 2405.980713 159.149231 57225.542969 168.081558 2720.881592 170.080383 2112.519775 170.118057 4698.000488 171.149414 17053.8125 173.080368 1176.479004 176.938782 3019.689209 178.932419 1416.682495 179.584808 1360.251709 180.102493 1820.421387 181.086014 5143.623047 181.107254 1239.272949 181.122482 5030.95166 186.090775 1351.491699 187.063919 1731.8927 189.043167 1519.490479 189.079773 1731.705078 189.102249 2911.141113 192.440445 2031.502197 192.947372 8145.781738 193.947449 5692.192383 194.925873 5310.245117 194.946259 1715.052002 198.001144 9025.571289 198.112396 2784.861328 198.196945 9136.49707 199.180496 504840.21875 200.184128 29584.398438 202.017288 1379.905396 203.931808 10130.444336 204.431015 2004.235107 204.931152 5641.470215 215.125549 111660.976562 216.012009 9482.397461 216.102142 10764.063477 216.128876 62920.832031 216.207291 1071834.625 216.950943 2354.004639 217.105103 233603.59375 217.129974 6818.061523 217.153748 6934.326172 217.21051 53893.515625 234.064224 2608.863525 234.931961 1655.35022 234.957108 10911.851562 235.08403 1613.146973 END IONS BEGIN IONS TITLE=CCMSLIB00016339331 PEPMASS=216.207 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C4:0 (delta mass:70.0421) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCCNCCCCN INCHI=InChI=1S/C11H25N3O/c1-2-6-11(15)14-10-5-9-13-8-4-3-7-12/h13H,2-10,12H2,1H3,(H,14,15) INCHIAUX=IQZFMMMJIHWQII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339331 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339331 SCANS=926 53.119125 2375.323242 55.018436 2670.523926 55.054848 6062.836426 55.978172 2446.200439 56.050087 16116.310547 56.965256 29340.066406 56.967525 2080.590332 57.034058 6315.36377 57.058147 2062.265137 58.065655 60391.011719 58.278931 1997.987061 59.069084 2397.855957 60.044949 5664.236328 60.056194 17706.212891 61.028912 11251.620117 67.054871 2491.268555 68.049927 17221.449219 69.033981 20074.912109 70.065453 115362.226562 70.069069 4864.115723 70.143593 2086.578125 71.049423 35442.085938 71.052498 2307.036133 71.069229 2513.634033 71.278435 2165.324951 72.081123 1648933.5 73.028641 6033.083496 73.078262 3659.047607 73.084435 58525.820312 73.088005 3840.461914 74.060417 14765.424805 75.091812 4337.828613 81.03376 11291.987305 82.0653 6326.159668 83.04937 4663.915527 84.044556 18550.255859 84.080963 842884.9375 84.959862 410254.71875 85.028641 31300.384766 85.065071 4929.066895 85.08416 14404.791016 86.06031 14287.990234 86.096588 40801.890625 87.044014 3881.690674 88.039474 5740.01416 88.075691 31124.816406 94.026024 4208.755859 95.060463 849467.0 96.044655 3069.545898 96.080765 3912.932617 97.02845 13745.000977 98.060349 5452.242676 98.096512 57356.652344 98.975433 15743.349609 99.044136 5088.115723 99.091728 3087.234863 100.075676 83407.4375 100.112465 5685.230957 100.991089 26565.503906 101.00843 4491.971191 101.059624 4614.027832 101.07914 4100.753906 101.107368 12290.498047 102.023773 23505.433594 102.05452 4776.324707 102.0914 31992.34375 102.524277 4225.846191 102.970451 35491.558594 103.023125 4213.602539 103.03157 4726.886719 108.023682 5240.835449 109.03051 2825.067383 110.060402 3116.911377 110.096428 4655.297852 111.029045 42734.875 111.04422 16453.167969 111.529778 15897.311523 112.028 12128.71582 112.075844 38187.503906 112.086998 39896.527344 112.112137 380965.40625 113.070953 16628.148438 113.108444 3611.350586 113.115341 28992.988281 114.055008 4111.07373 114.09153 35730.679688 114.102806 11590.854492 115.031837 3147.852783 115.086609 40970.695312 115.12323 12744.571289 116.005196 4284.956543 116.034119 3731.942139 116.070702 106920.476562 116.98571 2756.965576 117.028946 24773.119141 119.001823 5045.645996 119.018394 2741.749023 119.587097 3165.639404 120.034164 2981.383545 120.980904 3446.103271 123.029274 24501.078125 123.091736 153467.015625 124.025978 3372.608643 125.010391 12692.103516 126.091011 3042.645508 127.007156 3106.440186 127.039307 10780.931641 127.123032 161584.53125 128.07103 14940.861328 128.10704 1650305.0 128.985962 16331.717773 129.10228 213861.21875 129.110703 109266.304688 129.138657 271745.5625 130.036743 4578.385742 130.050064 5391.294922 130.086349 363554.8125 130.122559 17803.685547 130.14212 16882.576172 131.001343 3510.535156 131.018921 4459.625977 132.018814 3974.166016 132.034302 160545.0625 132.535309 37110.511719 133.0168 2878.512451 133.033447 26690.470703 134.01503 4241.453125 135.092102 3166.510986 136.099777 3160.164795 137.010376 10360.78418 137.045929 5311.875977 137.107758 3876.790283 138.03447 5348.950195 139.007614 3904.79541 139.086349 3485.212402 140.070831 5210.063477 140.107132 3343.628662 141.039856 12109.56543 141.138611 5419.679688 142.035309 28558.642578 142.122772 474167.75 143.009766 5219.480469 143.019287 15116.210938 143.101974 2647.857666 143.126526 40684.078125 144.017166 3088.618652 144.035095 3829.556152 145.016861 4702.344727 145.043289 3969.209473 145.096619 3216.951172 145.133636 268274.1875 146.015457 18746.890625 146.12706 3378.672119 146.138229 18736.6875 146.99646 28297.130859 147.030762 4735.578125 147.11293 72469.679688 147.149292 30492.386719 148.047287 10028.65918 148.589828 3220.219482 149.046692 4573.584961 149.090775 3422.509521 151.026382 3318.210938 151.087524 2902.887207 152.018478 15114.375 153.040344 8805.068359 153.138916 11409.334961 154.086334 3760.689453 154.097168 3861.068115 154.122711 118632.539062 155.019424 4758.66748 155.07074 5551.789062 155.082016 4764.513672 155.118851 2664.837402 156.036179 36524.902344 156.065887 3677.572998 156.113251 3275.55127 156.98143 11584.010742 157.03389 7724.520996 157.097443 66722.59375 157.109467 3560.016113 157.134033 17346.830078 158.01503 5277.229004 158.032654 3037.041504 158.081451 132321.96875 158.092987 17684.189453 158.117325 4696.23291 158.928101 62095.585938 159.040726 3118.030273 159.149109 20153.845703 160.045776 14516.860352 160.96106 14473.079102 161.029587 11843.019531 164.023407 14403.808594 165.007477 42131.890625 165.041107 10877.146484 166.011566 3893.172119 166.048782 4465.571289 167.021332 15745.173828 168.02948 3355.384521 168.992676 3713.130615 169.035812 15211.672852 170.029861 89653.929688 171.030151 15808.821289 171.077225 3182.893799 171.149597 10621.879883 172.133408 13646.208984 173.080338 4622.969238 174.007996 11130.416992 174.045517 42708.636719 174.545944 12957.609375 174.976166 5149.404785 174.991745 61099.066406 175.006683 3677.614746 175.028 5345.256836 175.042175 7177.435547 175.052811 24222.138672 175.119858 32187.464844 175.553329 5672.114258 176.026367 48021.117188 176.051376 10678.948242 176.938583 52358.996094 178.042252 5261.879883 181.133606 13951.422852 182.129532 3394.084229 183.017715 5176.14209 183.032883 3028.056396 183.051178 18479.341797 184.014557 22010.548828 184.047226 4123.28418 184.059189 10523.3125 184.516586 3211.58374 184.551666 3420.817627 184.614624 4749.994141 185.031021 71096.085938 186.923187 11070.631836 187.002335 19349.820312 187.092941 3284.515381 187.533447 4063.895508 188.040573 33388.957031 188.077393 3706.85791 188.95607 31690.982422 189.037704 12831.175781 190.024231 14943.415039 192.016907 6286.21875 192.038544 6039.037109 192.05542 15423.978516 192.105957 4499.746582 192.984863 21439.449219 193.002243 42163.84375 193.020142 14450.671875 193.03743 3536.492188 193.055344 5767.899902 193.620132 4798.129883 194.041 11389.053711 194.948975 3957.347412 196.540207 5483.211914 197.092514 4727.0 198.060867 5429.344727 198.196762 58792.75 198.940063 5296.216309 199.02681 5002.168945 199.044998 3785.210693 199.143433 23213.152344 199.180588 684522.75 200.103287 54211.597656 200.127335 34545.554688 200.184402 89147.335938 201.06105 4954.872559 203.031128 27019.927734 203.53186 5946.470703 204.032913 3447.26709 204.933105 22624.642578 205.014618 4214.95459 206.050873 5300.244141 206.966171 25792.734375 212.03627 16430.361328 212.05365 4419.850586 212.537598 5096.310547 214.997833 5868.190918 215.067032 16177.745117 215.088455 14682.592773 215.103516 13236.84668 215.131332 15642.527344 215.174133 19640.986328 215.223724 6432.719238 215.655716 18244.376953 216.035782 51416.164062 216.071548 10789.96875 216.097931 19378.492188 216.207367 1103168.125 216.950943 129752.851562 217.034698 13633.025391 217.068726 418314.5625 217.103119 18705.03125 217.128235 98600.703125 217.146973 337978.21875 217.210922 164527.515625 218.983185 3195.126953 219.985611 5067.404785 222.943832 6302.871094 232.92746 22225.736328 234.046127 13528.861328 234.961441 100857.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016339332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylornithine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t8-/m0/s1 INCHIAUX=XUYANFPPYJSBPU-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339332 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339332 SCANS=927 55.054592 9621.861328 56.049892 10922.943359 57.033836 7624.739746 60.044827 33091.539062 60.056068 9036.71582 60.081142 75245.609375 61.039963 6657.571289 62.3428 5243.162109 67.728928 6864.186035 68.049721 7291.277344 70.065353 4123486.25 71.049309 35983.992188 71.068634 75426.96875 72.080956 279347.40625 72.860687 4961.092285 73.084251 41108.054688 74.023766 6039.993164 74.060173 7893.494629 76.075806 33452.570312 84.044388 23327.972656 84.080788 381882.625 85.028404 663961.375 85.496994 7244.266602 86.059929 8412.453125 87.043861 7401.123047 87.433769 5655.668945 88.075485 7650.432129 90.054443 7601.269043 95.06028 7806.365723 96.043945 6078.977051 97.076157 7316.544434 98.008499 5203.141113 98.060165 53390.09375 99.043961 12479.742188 100.075645 23375.314453 102.05468 46625.84375 111.091431 26361.109375 112.075569 7946862.5 113.071259 53140.984375 113.078941 248215.625 114.054802 78294.554688 114.065948 11703.511719 114.091476 14963.680664 115.086464 842188.1875 116.070465 305699.15625 116.090004 26252.511719 118.085342 9745.524414 121.064751 55512.101562 124.574577 5960.882812 126.091187 9735.234375 128.089783 7781.967285 128.106705 43402.699219 129.102081 334275.28125 130.049225 5960.824707 130.086197 95149.398438 130.096176 9837.904297 130.105896 8145.407715 133.097183 6609.128906 139.076141 11830.823242 139.08638 141343.421875 140.106949 10603.287109 142.085999 6927.697266 142.358536 5716.858398 144.101929 65639.898438 154.122055 75121.382812 157.097107 1064054.5 157.132812 44236.78125 158.081085 424535.75 158.092133 41476.660156 158.101959 21148.314453 159.064972 90852.234375 159.076721 47666.765625 171.112717 122666.507812 171.1492 11183.109375 172.076584 6822.70459 172.097198 26173.054688 175.107361 1087943.0 176.070999 28468.646484 176.111053 48245.625 182.09407 6346.375 183.075867 8396.328125 199.107239 196196.890625 199.123932 10397.755859 200.073166 9076.260742 200.104324 52452.292969 200.127991 137882.359375 201.021225 14413.728516 201.130173 8437.520508 201.51741 6420.045898 207.321075 8220.594727 216.141663 13337.947266 216.159988 8972.432617 217.129471 258372.015625 217.154984 177656.890625 217.191223 34878.429688 218.081879 14547.731445 218.119003 10659.524414 218.138824 211852.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016339333 PEPMASS=217.119 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylornithine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t8-/m0/s1 INCHIAUX=XUYANFPPYJSBPU-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339333 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339333 SCANS=928 51.603577 732.340027 55.018536 1041.356812 55.054672 1027.175781 56.965305 3622.183594 59.049538 1886.444092 61.028751 1089.769775 61.206619 762.849609 69.033859 4747.911133 69.045067 4229.905273 69.070129 1306.434326 70.028992 1026.60022 70.065437 135028.1875 71.049454 3546.038818 71.06871 8198.983398 72.044937 1118.878784 72.081001 4935.242676 73.028702 5942.54541 73.619919 802.439514 74.06044 921.933899 78.055229 1032.278931 79.054199 1126.104858 81.033844 1525.653809 81.044647 1332.685791 81.070404 922.237854 83.049248 3924.928223 84.04464 938.6651 84.080894 1993.327881 84.959839 3915.607178 85.028557 8308.818359 85.064934 1221.902222 86.060143 28674.503906 86.096519 4046.484131 87.044304 11204.195312 90.94799 1214.187134 93.069481 869.854919 95.04924 5026.595703 96.044052 981.766602 97.028458 7937.275391 97.064926 3548.221191 98.060158 5781.60791 99.044273 5359.87793 99.055229 17115.84375 100.075951 2263.519775 101.023453 1178.878296 101.059731 1468.628174 102.054909 1129.750244 104.070953 1208.727051 104.106995 4459.916504 109.028587 3936.169434 109.065262 1208.513672 110.060341 1097.190674 111.04409 4849.455566 111.080177 1428.58252 112.039749 2207.945068 112.075768 276857.0 113.059692 1930.317139 113.072395 1198.189087 113.079185 19048.431641 114.055481 1778.259155 114.091476 19548.667969 115.086761 27046.681641 115.09478 1513.172607 116.070816 8905.74707 116.089912 898.059265 116.986259 1296.675537 118.086334 5369.362305 125.06015 3810.085938 126.091171 1024.249878 127.039124 1809.401611 128.107574 1252.865356 128.951141 1688.609985 129.102295 11865.452148 130.049622 1224.862915 130.086746 1278.876587 130.10585 1378.800415 131.562531 944.505676 132.10202 3989.137207 137.059769 1020.329895 139.039047 7472.195312 139.075394 1441.787964 139.086823 4747.705566 142.122787 1082.057007 143.118073 7055.610352 145.017227 1473.740967 152.070358 1827.057373 152.081741 6328.353516 153.055161 3295.426514 154.049484 1785.149292 154.086121 1476.179199 156.101822 1047.40979 157.049927 1621.708252 157.086151 1997.475464 157.097244 37371.441406 157.110397 1429.805542 158.081192 13839.703125 158.101105 2068.319092 158.117844 1122.02417 159.065475 6531.639648 160.096863 1028.710938 160.283173 932.104797 163.02887 1861.151123 164.07103 2095.023438 169.050476 971.632446 170.080246 1031.63855 171.113037 6549.947754 172.096863 1124.806396 172.133179 24250.433594 174.99144 13513.086914 175.107819 37763.914062 176.110733 2182.685303 181.049942 1899.104126 182.080627 7337.342285 183.065735 1462.886353 183.102264 1046.055054 193.001938 9170.895508 195.179703 1030.920532 198.075989 1251.917969 198.124161 29651.599609 199.060028 1780.783936 199.107834 12750.576172 199.127197 3649.568115 200.091827 8304.09668 200.111496 1398.463257 200.127716 10381.646484 216.088165 7518.554688 216.135574 4926.228516 216.160172 7155.799316 217.038422 1389.976318 217.068558 7493.345703 217.102066 1864.579102 217.119751 4512.99707 217.137756 1731.072754 217.154388 9787.482422 218.08226 1699.939575 218.100754 1885.547852 218.118484 4313.981445 218.138168 7928.379395 218.175125 17244.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016339334 PEPMASS=217.119 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylornithine-C2:0 (delta mass:42.0115) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t8-/m0/s1 INCHIAUX=XUYANFPPYJSBPU-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339334 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339334 SCANS=929 51.054062 859.686096 55.018379 1267.555664 55.054993 1633.730225 55.208061 874.424316 56.965321 16177.120117 57.034164 5939.656738 58.065598 2363.134766 60.045002 5373.860352 60.081284 41993.785156 62.060501 1349.078491 67.054626 2245.561523 68.98259 5053.513672 69.033936 2838.354736 69.070274 2363.795898 70.029427 1252.230957 70.065536 656654.6875 71.024406 1013.089417 71.049561 5055.829102 71.062569 6130.601074 71.06884 60160.871094 72.045021 1387.815308 72.081207 7560.899414 73.028824 2583.508301 73.084579 1646.690918 74.060555 9825.230469 78.055321 6147.467773 79.054558 2639.308105 81.069832 1911.06543 83.049477 5916.007324 84.044434 9588.678711 84.081047 15093.804688 84.955238 1470.344482 84.959953 32527.609375 85.028625 321496.0625 85.06501 5033.969727 86.023857 2693.337158 86.060303 15621.975586 86.096642 33552.574219 86.992912 13539.40332 87.044212 6763.040527 88.034492 1189.39502 88.03952 6730.236816 90.947479 1125.902344 91.054535 2336.219238 91.384903 1185.362793 93.069977 4487.743652 95.04921 6377.738281 95.08577 1899.672607 96.080467 1363.333862 97.028908 2353.825195 97.064911 5090.705566 98.060234 8424.551758 99.044128 7189.116699 100.075676 14663.151367 100.991142 1454.587524 101.060066 2049.945068 102.055176 1721.286499 102.091354 1517.876709 102.970299 5456.97998 103.024231 1277.320435 104.070549 1598.0271 104.106972 5229.547363 105.003441 38967.53125 105.033913 6064.583496 106.004295 1591.512939 107.085358 1711.88916 109.028603 1787.338135 109.065331 1675.897217 110.060455 1409.236328 111.044197 11538.177734 111.09198 2456.415527 112.075836 1267506.625 113.034607 10180.473633 113.059898 1552.049438 113.072311 5777.113281 113.079132 92853.796875 114.055084 6309.604492 114.091377 5984.636719 115.086731 114057.835938 116.070663 65669.0 116.089752 6317.621582 116.10675 1298.204224 117.074074 2942.141846 118.086433 24497.550781 119.019203 2084.512451 120.057053 2980.562744 121.064888 100469.78125 123.013786 6264.911133 124.076103 2714.443848 125.059998 2988.847656 126.05558 2554.911133 126.091667 2210.404297 127.039803 1451.453613 127.07531 1456.359375 128.071045 1782.084229 128.107101 2054.439941 128.950272 1504.078735 129.054657 1984.620728 129.102356 49690.664062 130.050186 11232.527344 130.086655 2783.397949 130.105759 2803.804688 131.00174 6568.526367 131.019043 2245.904297 131.045227 5135.77002 132.020798 1409.918213 132.102036 11442.220703 132.688889 1330.914185 133.035873 1167.955322 133.216492 1187.324707 135.043808 1776.739624 135.080475 1444.278564 138.054962 4681.31543 138.091766 2459.793213 139.039322 2805.932617 139.076859 1730.407471 139.086853 24892.886719 139.111145 1399.031494 140.070358 7287.310547 140.10672 12506.524414 141.040161 1193.181763 142.052628 1270.606079 142.086746 7364.161133 142.122849 2840.778076 144.10228 14351.291992 145.017578 5146.224121 145.034622 7876.091797 145.071365 4508.196289 146.99614 1687.194092 149.012329 16172.080078 152.070786 5347.935547 152.106735 1918.641968 153.05513 2355.392578 154.086273 1864.332642 154.123062 5142.772461 155.07045 6049.740723 156.040543 75770.117188 156.10257 2023.298218 156.980881 9026.680664 157.023865 2057.83252 157.034698 8960.983398 157.045776 2414.547607 157.097412 179176.25 158.035995 2423.334717 158.049301 1505.038086 158.081436 32120.869141 158.101334 14123.193359 159.014099 1829.960327 159.050705 12190.082031 159.06543 61479.679688 159.07814 2048.548828 159.085724 1750.532715 160.042572 1809.474976 160.064499 2896.172119 161.029861 1680.653442 163.027573 2744.938721 164.105652 1471.833252 170.029694 2111.061768 170.117188 2357.712402 170.138641 1472.634033 171.014023 9166.75293 171.033112 4766.188477 171.050476 16574.998047 171.112808 22945.818359 172.082092 12643.31543 172.097183 6492.921875 172.118317 2689.523926 172.133347 50407.992188 173.013214 1576.06604 173.066223 5502.813477 173.080978 5670.263184 174.051331 28056.884766 174.991699 60301.058594 175.030106 3122.234131 175.044083 10655.101562 175.107895 204264.828125 175.995239 5263.157227 176.111526 16149.792969 177.007202 10994.116211 177.024567 6478.44873 180.101257 1574.621338 181.050156 1644.852905 181.08519 2230.634766 182.030045 5918.333008 182.08136 1983.367676 186.068954 1936.091553 188.059494 2957.966064 189.008545 1692.146729 189.024612 4378.850098 189.043396 11244.083984 189.060928 13414.165039 190.092621 5064.142578 191.023087 6430.240723 192.984528 1842.187622 193.002228 49695.925781 193.038727 2862.686768 194.005402 1757.01355 194.030075 2395.918213 194.973694 1721.853271 195.035538 1993.828003 197.012009 1608.790771 198.075485 4790.614258 198.110809 12221.651367 199.028641 1824.377441 199.045761 8033.579102 199.107803 56850.789062 200.040115 16345.817383 200.076614 33688.125 200.092331 4471.772949 200.110382 5642.265625 200.127045 13070.291992 201.021805 55818.476562 206.069931 11447.862305 207.054337 2466.125244 216.017899 1461.020508 216.054382 2440.415771 216.088333 2086.442139 216.123398 9595.611328 216.142471 23133.726562 216.160507 5247.45166 217.020798 2797.797363 217.054779 21974.546875 217.104736 24219.611328 217.119644 24209.427734 217.156738 8667.981445 218.053787 11006.31543 218.087555 55712.007812 218.121002 7274.586426 218.139008 165682.328125 218.175034 17980.816406 224.080139 4576.370605 234.065079 5804.459961 234.960587 1604.978271 END IONS BEGIN IONS TITLE=CCMSLIB00016339335 PEPMASS=217.129 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C2:0 (delta mass:42.0102) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11) INCHIAUX=SNEIUMQYRCDYCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339335 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339335 SCANS=930 52.408913 1685.651611 53.545143 1561.070068 55.018505 3105.821533 55.054695 7322.313477 56.050049 13903.484375 56.965229 51768.910156 57.033993 3010.181152 58.065693 7466.879395 59.049004 1860.43457 60.044838 58903.132812 60.056042 109642.984375 60.081291 3244.412109 61.04808 2000.0177 67.054657 3261.110352 68.049706 20288.904297 69.033943 4222.025391 69.069969 2231.509766 70.065407 549570.9375 71.0494 77043.75 71.06868 17512.138672 72.044579 17510.703125 72.081032 134564.40625 72.959938 7682.967773 73.064133 1746.291992 73.084442 5087.655762 74.023819 22371.425781 74.060234 23509.916016 74.975365 2000.81665 81.033783 2527.046387 81.075882 1715.657349 82.065109 7859.866211 83.049232 8371.46875 83.060532 3814.653076 84.044472 60633.230469 84.080879 152152.078125 84.959785 1008032.875 85.028526 15698.426758 85.084175 8935.711914 85.963135 15616.176758 85.991699 2030.174927 86.060219 18731.28125 86.096397 15138.107422 86.992844 3788.994385 87.044014 3099.412354 87.067993 7754.401855 88.039314 12765.81543 88.075691 32138.189453 88.952484 2949.64624 90.054848 2506.300293 95.060356 703409.75 96.044456 1956.404541 96.057755 4625.360352 96.063599 40650.445312 96.080826 2404.187256 97.028458 10013.710938 97.076065 21681.382812 98.060112 16401.152344 98.096413 4133.598145 98.975395 21641.568359 98.986282 4621.29541 99.044128 7833.480957 100.075577 49850.089844 100.991341 2552.035889 101.059669 14785.425781 101.070877 3322.026611 102.040459 1969.820679 102.054962 81754.867188 102.091217 3213.470947 102.970215 110616.367188 105.003204 4200.102051 106.048767 2569.220947 109.075775 2732.184082 110.060211 8611.171875 110.975319 36048.230469 111.044296 3538.934814 111.091507 21737.041016 112.075653 133220.359375 112.086899 187950.609375 112.112 21306.507812 113.070923 255431.96875 113.078621 13650.172852 113.090179 8999.791992 113.107254 13006.144531 114.054962 30235.294922 114.067238 2342.858398 114.074371 12995.767578 114.091354 110125.109375 114.102547 39735.261719 114.955338 9504.741211 115.086571 418897.46875 116.019455 2188.318115 116.056602 10003.701172 116.070549 396864.75 116.088821 20640.53125 116.986092 11817.818359 116.99617 1712.592041 117.054741 3007.934814 117.073891 27158.970703 118.086151 10131.697266 119.018593 2479.631348 120.980751 20082.757812 123.091591 125706.859375 124.024277 13136.44043 124.095016 9884.452148 125.024529 2555.948486 125.986122 17654.849609 126.022385 2685.545166 126.039848 2578.859863 126.055222 2664.866699 126.09127 14731.302734 127.086815 2797.759766 128.001907 11780.138672 128.070679 18384.261719 128.081772 22565.0625 128.106842 29589.669922 128.985703 54063.226562 129.065582 36230.148438 129.102249 33841.757812 129.111221 5675.910156 129.138535 13307.367188 129.980713 3452.835938 130.049957 13285.206055 130.086273 95687.84375 130.097382 52576.714844 130.106201 3605.240479 131.001541 23260.269531 131.089142 3092.38623 131.100891 2467.664307 132.050537 3444.011719 132.965744 29434.070312 133.097382 2708.218262 133.967163 3894.373535 134.029404 18270.564453 134.996735 2726.543457 135.007416 2342.710449 135.031311 3565.44043 136.027237 3080.914307 136.075745 4787.774414 138.055038 9089.845703 138.091736 2265.003418 139.038895 3394.543701 139.049438 3893.316406 139.086456 53583.457031 140.001633 11807.009766 140.070541 40289.339844 140.081787 13578.712891 140.106689 2371.163086 141.054749 19721.300781 141.065094 4194.187012 141.520203 1917.300171 142.017532 9442.896484 142.03479 97194.148438 142.085999 2837.197998 142.12291 13553.045898 142.589996 2995.30542 142.949905 2729.638184 143.018692 2756.316895 143.035858 23472.621094 143.99704 37849.628906 144.014221 11700.839844 144.032272 23812.771484 144.050659 13464.605469 144.101929 13410.648438 145.015945 5104.950684 145.133514 4977.294434 146.01236 25028.117188 146.02298 5037.531738 146.996277 28718.830078 147.076447 14109.086914 147.112671 27216.486328 147.991302 8262.266602 149.01207 42226.734375 150.976929 3610.726807 150.989334 2735.824951 152.019455 55207.902344 152.039963 3826.040527 153.021332 8965.946289 153.101288 2708.041504 153.495178 2811.986572 154.017365 15379.277344 154.036423 2826.72168 154.086227 77658.109375 154.097855 24810.53125 154.121674 16971.978516 155.070206 4458.463379 155.081375 38321.828125 155.117889 3531.477295 156.065033 3413.384521 156.113327 10639.30957 157.097214 511827.78125 157.108109 35024.839844 158.012741 16390.267578 158.081192 1226113.875 158.092743 212527.734375 158.928085 9208.632812 159.031647 2714.244141 159.085205 101767.054688 159.095932 8820.787109 160.045517 61459.273438 160.484924 8413.311523 160.502106 2805.646729 160.960617 33826.945312 161.029129 2759.192871 161.046661 10694.921875 161.519135 2359.808594 161.962143 2455.477295 162.007706 19530.466797 162.024445 10353.800781 162.043045 13838.375 162.060867 9089.46582 162.499252 4581.399902 164.022888 32881.6875 165.006775 2561.536621 167.023193 4380.862793 170.02977 313570.96875 170.509567 2611.302734 170.945282 4951.719727 171.013962 3473.247803 171.031555 74769.59375 171.078079 3000.016113 171.99176 13721.44043 172.027512 82387.523438 172.04538 13017.302734 172.081436 3865.71582 172.096085 34355.824219 172.108078 2615.066895 173.011398 2272.749512 173.08075 3966.860596 173.092041 98012.726562 173.10318 3678.919189 174.00528 3726.591064 174.026535 2194.011475 174.102661 13905.173828 174.990768 2437.231445 175.107544 29165.1875 175.119247 375166.21875 176.123016 27287.28125 176.938156 8964.360352 177.006744 44267.03125 178.971313 10627.191406 181.489853 13107.503906 181.50766 9415.986328 182.033142 3930.384033 182.079437 2237.145508 182.09343 27018.658203 182.116333 4758.183594 182.488724 10909.598633 183.076416 25926.457031 183.092072 3274.41626 183.506592 3633.200684 184.060577 3359.468994 186.007584 14535.616211 186.024841 22494.591797 186.061081 8062.619629 187.025467 4274.287598 188.004349 2661.727051 188.024078 7764.380859 188.040375 119444.265625 188.093277 2696.269043 188.497452 21584.582031 188.955719 98108.992188 189.041412 25962.619141 189.090408 2373.779297 189.956635 13056.394531 190.002167 141521.59375 190.037643 37418.652344 190.4953 29736.089844 190.513306 9598.640625 190.996262 4095.917725 191.0224 4385.0 191.495087 8966.780273 191.991409 3844.329102 192.489273 3305.394043 192.985611 30269.871094 193.017807 2636.446777 194.01384 2762.92041 194.041794 4492.672852 194.976181 3432.869629 195.014496 11041.446289 195.469696 3865.123291 196.486984 4690.561035 197.486588 2687.088379 197.503021 15364.435547 198.007843 3704.1604 198.025192 3677.239502 198.044678 3700.719482 198.483841 3042.571289 198.938553 17639.392578 199.022858 2570.154541 199.118958 56815.617188 199.143784 8204.780273 199.180008 14927.888672 200.00589 4561.277344 200.022919 37084.699219 200.102951 462679.8125 200.125275 15141.914062 201.086899 33356.019531 201.105972 46552.378906 201.124283 4397.81543 201.158966 8022.740723 203.019608 4253.8125 204.018234 53658.554688 204.035538 11147.701172 204.071335 2775.121582 204.475403 13081.292969 206.033676 3513.200195 206.051132 46025.027344 206.471634 2996.960205 206.966187 62759.507812 206.984863 3864.272461 207.014648 4875.727539 207.051147 14432.998047 207.967484 10384.87793 208.012802 95295.414062 208.048569 12660.882812 210.991852 2896.638672 212.052231 8454.478516 213.480713 8938.073242 215.655014 8974.439453 216.019485 8506.87793 216.035568 155857.296875 216.09996 7536.791992 216.125793 4432.170898 216.144104 3598.876709 216.172958 9283.364258 216.20639 16975.990234 216.950699 404655.96875 217.037292 42648.789062 217.07048 105496.601562 217.12912 2061079.625 217.144943 185314.546875 217.951935 69026.125 217.999527 3271.416504 218.033386 61633.929688 218.069687 12998.442383 218.085114 13189.876953 218.111603 12601.160156 218.132477 251002.78125 218.186371 8325.453125 218.985107 3472.194092 219.984894 9870.461914 220.980881 9747.567383 222.028748 17206.078125 225.023682 2869.281982 234.045975 47498.097656 234.961105 285051.9375 235.047958 8262.712891 235.962662 56820.320312 236.044479 12588.811523 239.965912 2778.355225 END IONS BEGIN IONS TITLE=CCMSLIB00016339336 PEPMASS=217.129 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11) INCHIAUX=SNEIUMQYRCDYCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339336 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339336 SCANS=931 54.996254 1159.413452 55.018391 2420.88623 55.054752 10096.658203 56.04995 40349.820312 56.965237 30580.701172 57.033947 5189.499023 57.053238 2090.968262 58.065598 13551.169922 60.044853 56159.554688 60.047836 2075.354248 60.056087 57972.882812 60.08139 6158.512695 61.011143 12275.266602 62.060547 5580.713379 65.421898 1222.668335 67.054436 2022.545532 68.049767 18953.796875 68.982574 2561.806885 69.03373 4970.831055 69.07032 7907.75 70.029182 7023.052246 70.06546 292426.84375 71.049461 35189.5625 71.068878 13635.100586 72.044777 5467.76709 72.081085 157806.984375 72.960052 2884.116943 73.028854 6662.049316 73.077896 1218.759888 73.084526 7718.413574 74.023834 11357.55957 74.060333 74034.96875 75.055779 1441.392456 78.305099 1481.907837 80.049622 1734.200684 81.033676 3066.266113 82.065331 7521.769531 83.049553 5792.726562 83.060516 25180.988281 84.044518 115882.328125 84.080925 438414.0 84.959831 368660.15625 85.028687 9033.360352 85.047638 1864.370361 85.064804 2132.773193 85.084251 26691.013672 85.963356 2682.185059 86.060158 6641.932617 86.096512 48803.738281 86.992867 5472.258789 87.044304 1906.216675 87.055382 6040.970703 87.091896 1750.890015 87.099976 3335.377686 88.024437 2150.904053 88.039597 12640.548828 88.075829 6951.714844 89.071068 12508.013672 89.107384 2999.493652 90.055016 47676.441406 95.060417 606058.4375 96.044647 1880.275513 96.05777 3446.773682 96.063568 31606.003906 96.080803 1726.16626 97.028397 6221.210938 97.065033 1583.425659 97.076073 9229.112305 98.060181 8909.911133 98.096443 14456.541992 98.975349 17441.070312 99.044411 2480.074951 99.055321 2290.485596 99.092102 1255.507446 99.10006 1811.546753 100.024345 2029.342407 100.075714 21620.316406 100.112137 1396.197144 100.991158 2370.24585 101.059776 9213.626953 101.071014 42570.179688 101.077797 3141.501709 101.10743 21731.509766 102.05497 60066.007812 102.091507 2811.683105 102.970291 51441.617188 102.97683 2699.010254 104.052986 15094.03125 105.003311 9314.201172 105.06601 1683.114136 106.049965 2709.983887 110.060356 6100.060547 110.071487 7816.082031 110.096527 3469.602295 110.975082 18828.386719 111.04422 2033.349487 111.055702 3023.080811 111.091805 11228.791992 112.039612 1699.325439 112.050438 1518.457886 112.075752 60157.171875 112.087006 81475.015625 112.112137 42345.355469 113.062981 3189.509766 113.070992 95464.304688 113.077759 3448.954834 113.09024 5379.049805 113.107376 9320.967773 113.114983 2906.427979 114.03997 2241.2146 114.055122 25725.791016 114.074455 5779.029785 114.091377 47529.28125 114.102852 17729.90625 114.955475 2012.802979 115.086639 170603.90625 115.123047 1664.551025 116.019508 2879.065918 116.070648 285626.0 116.089729 6804.102539 116.986038 9116.824219 117.055222 1621.172729 117.074005 16930.945312 118.034607 1495.560059 118.086365 9547.223633 119.018669 2638.01416 120.080765 7742.635254 120.980766 11100.621094 123.091675 99648.015625 124.024483 17511.412109 124.039619 5627.425781 124.095543 5873.262695 124.112198 1604.504272 125.025986 3082.477783 125.070694 1520.594849 125.986305 8335.291992 126.040474 2772.953125 126.055084 1575.507202 126.091255 7166.32959 127.039085 1673.505737 127.086067 3336.038574 127.122826 11858.367188 128.002304 10145.880859 128.070602 14743.498047 128.081802 10657.505859 128.10704 57359.78125 128.126602 2904.795898 128.98587 35910.996094 129.065765 44429.371094 129.102234 216083.15625 129.138535 39879.796875 129.98114 1759.252197 130.035385 3518.406494 130.049973 50249.582031 130.086426 147300.265625 130.097366 23877.339844 130.106201 5274.501953 130.122574 11009.580078 130.142395 6190.559082 131.001694 27861.322266 131.018341 2186.598145 131.081238 2961.713867 131.089828 1891.40625 131.117905 1942.444214 132.013794 2574.132568 132.050629 6614.188965 132.965973 10929.484375 133.035446 1726.615845 134.029587 18037.15625 134.996506 5402.077148 135.030609 1838.953125 136.027451 3149.788086 136.076126 2302.445312 138.054993 5944.804688 138.065521 1623.230957 138.091812 2081.338867 138.102448 2158.790039 139.039902 3213.665771 139.050171 2877.86499 139.086502 22111.933594 140.002045 10944.194336 140.070755 29940.537109 140.081177 5405.414062 140.106445 1921.892822 141.054611 29845.623047 141.065964 8801.611328 141.101959 1690.887207 141.138412 2942.253906 142.018036 4009.791992 142.034973 117348.398438 142.049698 5479.720703 142.086838 10409.967773 142.123001 17153.269531 142.142517 1635.305176 143.018753 7778.343262 143.035934 19954.039062 143.082031 13488.443359 143.118088 6255.415527 143.99707 18023.505859 144.014465 18856.791016 144.032349 22265.236328 144.050156 14256.984375 144.065796 2411.216797 144.101776 16331.692383 144.13887 6457.126953 145.015778 3096.01416 145.050934 1632.00415 145.097443 1689.700562 145.133698 2734.291992 146.012817 17069.041016 146.022903 2324.394531 146.048462 2705.345703 146.165512 3574.392334 146.985184 2827.150391 146.996384 29958.371094 147.013916 1781.40686 147.076385 73803.171875 147.112808 149453.984375 147.991272 4890.525391 149.012054 58292.242188 150.025681 1789.866211 152.01944 48090.585938 152.040314 8948.524414 152.070251 3351.786377 152.513916 2068.355469 153.021179 10861.978516 153.102539 2054.503418 153.493927 2378.780029 154.017746 9885.6875 154.035095 3164.729736 154.086319 20508.029297 154.097931 12667.751953 155.070053 4633.855957 155.081421 45111.71875 155.118042 9488.828125 156.03212 2854.611328 156.06546 3245.33374 156.077042 2535.465332 156.101883 1797.509399 156.113205 5509.5 157.097336 183483.140625 157.108017 12027.936523 157.133774 6128.676758 158.012589 9366.780273 158.081284 451236.09375 158.092819 72734.554688 158.996262 2493.666992 159.064514 4381.714355 159.074417 6389.121094 159.086563 27709.578125 159.11293 9395.133789 160.013 1444.914673 160.045837 71326.71875 160.060562 10521.716797 160.538651 1610.798706 160.961182 10186.34668 161.029373 3349.527832 161.04718 16850.425781 161.093292 2129.771484 162.008392 14229.366211 162.02417 14127.477539 162.04364 14519.27832 162.061356 9296.396484 162.499481 3249.367188 163.026642 2590.657227 164.022827 28230.685547 164.991058 1764.311035 165.006332 3334.132324 165.53093 1923.143799 167.022949 9217.149414 168.014832 2125.253662 170.029892 365549.65625 170.991837 1656.523315 171.014496 3185.126465 171.031372 78423.5 171.077515 2569.305664 171.112686 2676.86792 171.992004 8758.955078 172.027863 85881.40625 172.045898 12501.108398 172.080627 6098.14502 172.097015 15915.28125 173.011795 5934.032715 173.081055 3597.734863 173.092285 71553.148438 173.128448 5690.699707 174.044235 3285.01416 174.061218 1814.400391 174.102753 6607.117188 175.107986 10286.075195 175.119354 151704.90625 176.123291 10697.738281 176.938705 2676.459717 177.00708 47673.0625 178.056046 7477.11377 178.972015 2669.608887 179.49292 1999.973877 180.071991 2772.619873 181.491104 3167.70459 181.508743 6877.161621 182.033936 6245.938965 182.092743 7510.08252 182.116516 2753.729248 182.507004 3020.112793 183.076447 20393.199219 183.113129 8209.298828 183.50824 1849.911621 184.060471 14148.973633 186.007935 12581.067383 186.025238 24110.708984 186.061539 2880.856445 187.026382 6534.142578 187.108139 2672.388916 188.023956 9491.707031 188.040375 156766.765625 188.498901 8253.086914 188.955826 36104.453125 189.023758 6291.411133 189.04184 30722.080078 189.956757 3485.013184 190.002182 104695.960938 190.038071 34937.277344 190.49617 13238.961914 190.513885 9590.65625 191.023666 4061.275879 191.038925 2131.950195 191.495041 2629.832764 192.986786 12165.992188 193.046387 2175.223877 194.014099 3382.015869 194.973785 7443.039062 195.016373 8416.482422 196.487854 1997.379761 196.524521 1829.050415 197.503967 10409.59082 198.024368 5849.645996 198.076111 1974.508545 198.197281 2101.747314 198.940094 9316.613281 199.023849 2448.698975 199.073761 2982.094238 199.122299 16633.019531 199.14241 1809.332275 199.180527 11070.9375 200.022675 21697.689453 200.103088 233445.5625 200.142151 13605.605469 201.006927 14925.286133 201.087189 50673.230469 201.1064 15561.291992 201.123199 31910.935547 201.159912 3489.608887 202.003738 1965.436279 203.020676 2273.116211 204.018219 36090.183594 204.03595 15314.907227 204.071808 3330.533691 204.135315 2400.906738 205.037781 2543.128906 205.513 2054.303955 206.033478 4117.354004 206.051208 56476.714844 206.474152 2583.993408 206.966187 22723.242188 207.015396 3077.667725 207.052063 20022.841797 207.069153 2096.780029 207.969696 1842.938843 208.013046 82792.367188 208.047211 15150.089844 210.953583 1763.610229 211.057846 2777.549805 213.054123 3201.72876 215.65506 20469.640625 216.020248 6929.664062 216.035751 184832.296875 216.099792 14214.858398 216.139664 2230.043701 216.15683 13697.333984 216.174316 5515.810547 216.206909 36213.601562 216.225937 4750.170898 216.950897 161154.734375 217.037933 48982.488281 217.068726 280492.875 217.12973 716978.6875 217.146225 180957.984375 217.952225 28669.035156 217.999008 2428.248779 218.033203 62348.664062 218.070694 22675.417969 218.086548 14218.001953 218.113495 78928.390625 218.134979 85275.757812 218.150955 56325.269531 218.186172 5948.275879 218.223206 6053.539551 219.017609 12039.635742 219.985901 2258.328125 220.982712 5875.121094 222.028015 11178.84375 234.045898 58388.777344 234.144562 2370.344482 234.961166 118045.835938 235.047363 15269.265625 235.962082 16856.75 236.042679 14225.064453 239.051651 2375.041748 239.96608 2124.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016339337 PEPMASS=217.129 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11) INCHIAUX=SNEIUMQYRCDYCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339337 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339337 SCANS=932 50.492695 962.993286 53.039101 3286.606445 55.018318 4805.324707 55.054707 26746.431641 56.049931 26667.640625 56.965115 1711.36853 57.033871 13748.003906 57.070324 2721.046387 58.06562 15683.726562 59.049591 2063.951416 59.06076 2862.155273 60.044804 26996.810547 60.056053 59390.070312 61.010979 1442.336914 61.028763 8852.914062 67.054581 16516.681641 68.049683 11397.944336 69.030304 2199.894531 69.033752 38493.417969 69.070168 10148.345703 70.028961 3001.305176 70.065414 235538.546875 71.013016 3248.326416 71.049408 42754.785156 71.068893 11948.121094 72.044601 9373.700195 72.081039 142520.734375 73.010895 63798.78125 73.028572 16600.894531 73.06369 1329.86438 73.084381 5416.310059 74.023849 6828.852539 74.06028 241925.3125 74.096519 2182.266846 75.044342 2464.197754 75.063782 9974.896484 79.054398 12852.681641 80.049538 2301.898438 81.033669 57874.554688 81.070114 1861.576416 82.037048 2605.453369 82.065269 47184.976562 83.049294 43373.910156 84.039833 1531.440063 84.044487 31196.677734 84.080864 107451.828125 84.95961 2097.944824 85.028526 32621.410156 85.039734 1447.978394 85.064774 9422.226562 85.083931 2408.037109 86.031586 1534.668701 86.060219 21645.300781 86.096489 14831.104492 87.044174 20060.136719 87.055183 5187.461426 87.079124 2425.967773 87.099922 1489.691162 88.039528 9904.507812 88.075691 9378.074219 89.059692 5560.682617 90.054924 9540.12793 91.021378 2455.920654 91.039284 1885.677612 94.065308 10807.828125 95.049187 27708.431641 95.060356 356122.28125 96.044693 1743.355225 96.057838 2403.881104 96.063454 17704.505859 96.08062 5556.932129 97.028397 50192.988281 97.064774 8507.786133 97.075874 10094.458008 98.031578 2641.944336 98.060074 12770.586914 98.096321 11068.728516 98.975433 5430.693848 99.044006 32976.320312 99.067894 1710.549683 100.039078 1928.862183 100.075638 119062.710938 101.023331 9144.253906 101.059731 69052.335938 101.078903 1561.185913 101.107246 1956.666992 102.055 10834.019531 102.091446 1546.75293 103.038956 7797.935059 104.012283 1943.448486 104.052826 1835.613159 104.07058 6804.963379 107.049095 12577.913086 108.014748 1601.920044 109.021294 2519.388672 109.028358 46222.859375 110.012741 3371.777832 110.031563 2330.915283 110.059937 6682.412598 110.071548 1646.406982 111.044075 38262.574219 111.055367 3124.144287 111.080795 1277.498535 111.091652 12537.189453 112.048119 1461.689331 112.075645 126055.46875 112.086838 48393.226562 112.111984 17472.130859 113.034866 2312.339111 113.059563 7527.222656 113.070976 76753.59375 113.079002 7269.061523 113.090324 1938.188965 113.106911 2600.081787 114.037964 1543.514038 114.054939 48076.667969 114.074493 2632.700684 114.091324 43091.78125 114.102463 13270.883789 115.038704 11156.012695 115.086578 121249.226562 115.093948 4341.096191 116.012825 1607.186646 116.070564 745052.3125 117.020157 1866.83252 117.066368 3673.048584 117.073936 46878.175781 118.086082 42680.820312 119.017708 5367.474121 120.080986 2134.248047 122.05999 2205.382568 122.096275 2869.689697 123.044098 16612.644531 123.091553 61745.066406 124.039055 5986.943848 124.07563 5628.779297 124.086365 1578.91272 124.095001 5781.490234 125.017174 22087.390625 125.059822 12595.620117 125.071152 5599.356445 126.054787 21056.3125 126.091263 19937.394531 127.038925 92627.59375 128.033905 1458.585205 128.042526 8213.816406 128.070663 90334.4375 128.081802 73550.203125 128.106918 127855.210938 128.98584 1541.68103 129.055237 10051.962891 129.069519 2821.752197 129.0858 2463.092529 129.102112 69438.164062 129.110458 8192.360352 129.138794 5683.920898 130.049866 5779.675293 130.086334 54756.0625 130.097351 15619.00293 130.106049 5363.585938 131.034637 2562.593994 132.011276 1802.351562 134.022919 22284.105469 135.044083 7878.934082 135.091339 2358.568115 136.075653 6071.384766 136.099442 6906.464355 137.059967 2340.54541 137.070328 1774.19519 137.107254 5779.600586 138.054916 15786.288086 138.091156 11999.854492 138.100571 1977.732056 139.039139 23627.179688 139.049347 3822.192627 139.086212 18032.988281 140.023407 5308.48584 140.04306 1457.026733 140.059555 2658.048828 140.070602 83958.226562 140.081604 8119.152344 140.106873 8209.092773 141.054535 113370.585938 141.102325 1884.60022 142.086395 19827.205078 142.122772 22571.322266 143.017563 1528.797363 143.117615 3131.316895 144.065659 7661.655273 144.101395 11435.664062 145.049652 2178.570801 145.133392 19559.789062 146.022888 25531.833984 146.081528 5142.66748 146.092667 22965.917969 146.136475 2426.290283 147.077545 2118.868164 147.112762 30222.341797 149.107605 1382.673584 150.055527 3329.486816 151.038879 5570.616211 152.023315 2166.89502 152.070618 8904.635742 152.106735 2604.940918 153.0439 1542.763672 153.05484 12627.71582 153.06604 2863.236816 153.102219 10143.40625 154.068695 1622.970215 154.073364 1839.570068 154.086365 34794.832031 154.097702 8742.545898 154.122574 12971.037109 155.02774 10607.640625 155.070435 29974.900391 155.081711 11347.745117 156.040405 13045.662109 156.06572 7704.888184 156.102249 3268.417969 157.049576 8893.577148 157.097168 143623.59375 157.106888 8540.644531 157.134155 7170.919922 158.027039 17385.181641 158.081207 469586.15625 158.092651 57168.53125 158.117996 7434.806641 158.996841 2335.429443 159.064758 14701.383789 159.076553 32519.214844 159.085785 23583.845703 159.149734 2374.263428 160.042496 2129.985596 160.097 5553.712402 161.02858 7628.744141 164.034531 1569.421509 164.107086 2594.143311 165.066376 8810.419922 166.086395 7186.067383 166.535782 1605.482178 167.028366 5740.290527 168.065308 6177.905273 169.049423 12574.106445 170.081116 5528.248535 170.093933 1878.015259 170.116684 9546.678711 171.063904 1944.204102 171.111618 12124.992188 171.149155 1956.128906 172.079422 117833.765625 172.096878 30173.214844 172.133057 2458.630615 173.080704 24266.341797 173.092346 2422.078613 174.051453 2946.611084 174.087509 1959.529419 174.102829 7427.960938 175.052887 6675.851562 175.107605 5911.84082 175.119247 91444.828125 176.033325 30270.671875 176.046371 1773.451294 176.09137 9785.964844 176.122498 5321.994141 181.049149 6374.443848 181.061325 7372.174316 181.097809 9055.511719 181.13385 5653.068359 182.033249 5337.225098 182.065628 2210.762451 182.080261 2988.385498 182.092896 7784.998047 182.117279 53840.546875 182.13295 2393.526855 183.077011 19809.572266 184.614243 2420.067871 186.088837 1973.86853 188.033646 4974.006836 191.039536 5176.259277 193.001984 2151.086914 197.067627 1807.127563 198.112228 4939.753418 199.059311 14346.100586 199.106262 32987.800781 199.143341 12569.666016 199.180161 64972.070312 199.197723 2665.230225 200.077438 12330.390625 200.103455 141077.75 200.128448 148971.828125 200.182831 12988.878906 201.007217 1965.834595 201.087234 14273.899414 201.107056 12583.931641 207.052841 2115.889648 215.128891 1924.365112 216.067749 2093.616211 216.098984 43804.984375 216.123703 20758.779297 216.158478 23658.744141 216.207001 96754.140625 217.06929 47986.40625 217.130112 548064.0 217.146896 88362.015625 217.20993 18675.832031 218.045563 36723.355469 218.085342 534267.9375 218.114258 302496.65625 218.139008 411036.8125 218.546143 2534.591064 219.017822 3194.311279 227.050659 3431.025391 END IONS BEGIN IONS TITLE=CCMSLIB00016339338 PEPMASS=217.129 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11) INCHIAUX=SNEIUMQYRCDYCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339338 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339338 SCANS=933 95.060844 449219.875 112.075127 2683499.25 112.086533 4369610.0 113.071114 6103690.5 114.074287 261146.640625 114.091568 2522773.5 114.10318 922952.1875 115.08638 8897264.0 116.070251 8423571.0 116.089218 352134.625 117.074104 325115.78125 126.091225 493666.59375 129.138519 530019.5 130.0867 1918467.625 130.09729 1662827.625 130.12262 385049.21875 139.085907 1090904.875 140.071182 601034.6875 156.102219 427570.8125 157.096725 15288081.0 157.107742 869092.75 158.081589 35952384.0 158.09285 6453274.5 159.083771 3377422.5 171.148712 540233.6875 175.106354 827620.1875 175.119904 10483990.0 175.142395 2367404.0 176.121628 607936.5 182.092651 595323.75 199.119736 1786336.25 199.143768 1058501.5 200.101501 13154912.0 200.122849 303930.90625 201.10463 1983927.5 217.129684 50996800.0 217.153961 12925745.0 217.765259 309801.9375 218.131454 7165099.0 218.155899 1855749.75 END IONS BEGIN IONS TITLE=CCMSLIB00016339339 PEPMASS=217.13 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11) INCHIAUX=SNEIUMQYRCDYCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339339 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339339 SCANS=934 55.05471 1879.098022 56.050018 1440.408691 56.965233 17478.642578 58.065662 11915.244141 60.044781 9197.0 60.056068 19469.589844 63.944153 1045.200806 67.371338 1118.670654 67.994911 1122.663208 70.029091 1308.137573 70.065453 93372.054688 71.049423 15832.135742 71.068901 2140.379395 71.952126 8035.444824 72.044525 2105.005371 72.08107 178722.734375 73.084526 9354.787109 74.023926 2182.842773 74.059944 1827.730835 81.033577 1707.565796 82.0653 2684.464844 84.044418 2848.934326 84.08091 70016.414062 84.959816 607765.4375 85.028702 1735.036499 85.084274 2435.901367 85.963387 2203.399658 86.060196 1917.735474 86.096565 2298.757812 86.955719 1931.258789 88.075768 5203.808105 94.666451 1175.185303 95.060394 73489.9375 97.075996 5455.154297 98.060013 4865.112305 98.096146 4318.202637 98.975403 5808.793457 100.075706 24225.341797 100.991188 1637.117065 102.970261 81054.75 103.946098 1336.77124 104.18235 1569.654297 110.975433 2024.186523 111.091705 2234.467285 112.075645 24452.783203 112.086891 30586.625 112.112045 24026.390625 113.070953 40014.351562 113.107513 1593.510864 113.115387 2053.039062 114.055138 1963.782104 114.091415 24030.154297 114.102638 7211.589844 114.955582 4702.933594 115.086555 61692.679688 115.09462 2008.739258 116.070625 61727.371094 116.088593 1871.131958 116.986053 4589.378418 116.996056 1365.775269 117.054657 1318.753296 118.08606 1548.751953 120.980598 18047.865234 123.091827 14994.591797 125.986626 2395.054932 126.091583 2449.257812 127.12291 2498.475342 128.07077 2870.001221 128.106964 194031.4375 128.985931 3020.088379 129.101929 13338.554688 129.11055 21476.695312 129.138718 7951.749023 130.049942 1511.75293 130.086441 37060.558594 130.09726 6841.981445 130.122253 1293.316406 131.001785 6590.031738 132.965866 23058.458984 139.086685 7456.062988 140.002106 5358.873047 140.070221 6612.523438 140.080826 2322.156982 141.06546 2168.701172 142.017731 7072.382324 142.086868 1871.829712 142.122604 33007.8125 142.950211 1746.972656 143.019638 1375.447266 143.126266 3126.131348 144.102249 2419.550049 145.133545 25645.642578 146.08194 2270.437988 146.137299 2108.930664 146.995895 2835.657959 147.112411 8849.879883 149.012039 14976.862305 150.976639 10568.196289 154.08638 13372.591797 154.096848 3186.844727 154.122681 6167.749512 156.113861 2317.331299 157.09729 75501.882812 157.107941 4506.547363 157.133652 1671.160522 158.012558 6910.95752 158.081238 191846.15625 158.092819 32663.679688 158.928421 2038.400635 159.084503 7085.913574 159.112946 1549.162598 159.149109 2780.428223 160.028183 2528.851807 160.92392 3224.097656 160.960953 23872.306641 165.006912 1688.852783 170.029556 2470.627197 170.944946 4906.837891 170.974411 1543.966431 170.99054 2444.404541 171.026321 9962.305664 172.027969 2651.728027 172.096725 6701.103516 174.102829 2220.143555 174.992554 2147.399658 175.119339 54631.496094 176.938004 1633.124146 177.007507 11475.316406 178.934708 2240.199219 178.971039 8842.026367 182.092804 3013.786865 183.076447 2386.278809 186.00705 6168.154297 186.061676 1897.762817 188.040894 1654.727905 188.955719 60783.394531 189.035156 12727.850586 189.957275 6415.460449 190.037903 7821.595215 193.002518 2688.829346 193.986115 1348.945068 194.006058 2775.983887 194.041077 5583.876465 198.940567 10275.629883 199.020004 11679.608398 199.118988 7605.680176 199.180511 85057.46875 200.022644 6821.295898 200.103104 69990.78125 200.125519 2483.255615 200.184341 19168.898438 203.070358 1828.999756 204.018005 15865.96875 204.07196 2608.083496 206.966339 53750.007812 207.967575 6470.958984 208.050629 1637.338501 212.051682 5843.413086 216.174194 3287.918457 216.207138 111284.328125 216.950806 251766.765625 217.033188 4197.456055 217.06871 63556.023438 217.129501 261403.671875 217.147598 18680.798828 217.21051 23225.019531 217.95195 29153.828125 218.033875 5568.41748 218.070084 2754.370605 218.101776 1514.528442 218.135162 19356.613281 220.98111 2494.060791 222.028839 5977.275391 234.961166 217626.15625 235.962509 32237.304688 239.967331 5065.185059 END IONS BEGIN IONS TITLE=CCMSLIB00016339340 PEPMASS=217.13 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11) INCHIAUX=SNEIUMQYRCDYCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339340 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339340 SCANS=935 55.018391 6109.884277 55.054611 25203.708984 56.049938 46494.421875 56.965267 3713.980957 57.033943 19083.710938 58.065529 38865.554688 59.049301 2927.851318 59.765556 2248.08374 60.044846 73415.523438 60.056038 109216.515625 61.011227 2793.696045 61.028782 5886.621582 67.05452 15640.203125 68.049812 14655.674805 69.033844 39879.726562 69.070221 12247.068359 70.029099 2750.932373 70.065392 620860.5 71.013115 2137.251953 71.049355 77521.109375 71.068703 23021.572266 72.044624 23631.611328 72.052559 2612.94873 72.081024 793584.1875 73.010864 23371.900391 73.028694 16567.695312 73.084267 48759.390625 73.087738 3038.221924 74.023628 22826.455078 74.060257 318871.125 74.097015 2597.875488 75.063705 10772.852539 77.893509 2957.675781 79.054443 11487.981445 81.033607 50914.417969 81.070084 3848.830566 82.065239 34234.796875 83.049301 28407.375 83.060455 3085.205078 84.044495 65364.257812 84.080856 177596.234375 84.959671 12185.036133 85.028488 38314.429688 85.06485 5237.447754 85.084343 5811.336914 86.060013 31437.216797 86.096527 27872.998047 87.044067 11720.822266 87.055275 3212.780273 87.078987 5506.550293 88.039421 12179.536133 88.075668 20252.767578 89.059845 2625.512207 90.054802 4664.300781 94.06517 4975.541016 95.049126 18449.171875 95.060341 529385.6875 96.04422 11182.692383 96.063522 25113.298828 97.028343 43962.070312 97.064629 4831.925293 97.07605 25472.070312 98.059967 28221.728516 98.096336 12111.06543 98.975174 10615.695312 99.044144 37013.285156 100.046898 2910.692871 100.075615 127049.703125 101.023323 4693.012695 101.059631 53395.929688 101.070358 4596.877441 101.079124 5192.660645 102.01506 2891.165283 102.054886 29099.240234 103.038712 4380.311523 104.012169 4574.644043 104.052612 4437.11377 107.048882 4956.522949 109.028404 29700.835938 110.012291 4279.064453 110.060028 14063.892578 110.071152 5519.574219 110.975388 2379.960205 111.043938 37183.582031 111.055305 2733.312256 111.091637 17737.455078 112.039169 2892.753906 112.075607 154724.890625 112.086838 164441.765625 112.111946 74968.554688 113.070885 248849.0625 113.107079 13753.977539 113.114738 3309.697021 114.054924 158952.4375 114.074234 5299.839355 114.091301 110277.8125 114.102669 33861.945312 115.038696 10395.946289 115.05027 2680.965576 115.086533 382649.78125 116.012154 3992.262695 116.070534 1174175.625 116.986053 2905.084229 117.054947 2683.21582 117.066635 5936.478516 117.07399 69572.625 118.08622 44751.628906 119.0177 13363.513672 120.081032 4215.663574 122.059898 4094.47998 123.019905 3168.05835 123.043655 18707.171875 123.091644 81675.21875 124.039284 5162.03125 124.075737 3237.654053 124.09481 4553.794434 125.017204 20223.878906 125.060051 5867.031738 125.070892 3505.418945 126.054901 53152.984375 126.091377 18134.933594 127.03891 63758.480469 127.086334 3727.459473 127.122849 3335.451416 128.033783 3832.061279 128.070526 66954.804688 128.081665 51451.75 128.106857 844802.3125 128.986145 3213.189697 129.054886 5431.916016 129.066544 6069.71582 129.102005 67678.953125 129.110443 80022.476562 129.138397 27227.990234 130.049622 11857.824219 130.086197 76592.773438 130.097275 51689.238281 131.018021 3350.678955 131.117783 3362.602539 134.022842 29682.123047 136.075638 13166.15918 136.099091 3442.490967 137.059921 3123.726807 137.070114 2742.422607 137.106567 3790.417236 138.055145 25810.988281 138.09166 11559.1875 138.101852 2902.957275 139.038818 17359.802734 139.049377 5795.310059 139.086426 52903.507812 140.023392 23040.550781 140.070602 107236.734375 140.081345 11834.455078 140.090576 4624.93457 140.106461 3807.960938 141.054703 101743.679688 141.065475 14602.109375 142.049637 12417.0 142.086288 19555.189453 142.122574 112231.101562 143.12619 11991.039062 144.065247 13831.556641 144.102081 21010.550781 145.050079 3134.862061 145.133453 148555.890625 146.022797 23538.080078 146.081329 4577.739258 146.092377 14102.912109 146.136932 15549.896484 146.524933 3307.922363 146.996414 3830.000732 147.075928 3619.743164 147.112762 49469.628906 152.070602 15181.741211 153.030548 4507.333008 153.05481 13898.545898 153.102295 13500.066406 154.086227 70648.976562 154.097656 21588.525391 154.122147 4495.336426 155.028519 15477.269531 155.071655 28527.265625 155.079468 26885.685547 156.040207 3165.5625 156.064545 5903.979492 156.113052 4691.79834 157.04982 5417.948242 157.097168 449596.1875 157.107971 28876.402344 157.133301 11742.630859 158.081161 1101202.0 158.092667 172358.328125 159.064301 8424.333008 159.076431 130316.09375 159.085999 53128.34375 159.149612 19689.34375 160.027664 2809.197754 160.044983 3069.740479 160.060394 18542.611328 161.028702 11256.057617 164.07045 6168.394531 165.007217 5988.035156 165.066025 10084.305664 166.085754 3013.354004 168.065582 14328.266602 169.049286 5136.181152 170.029709 3974.286133 170.080994 3495.29541 170.996246 3208.150391 171.111603 3720.821289 171.1492 5140.050293 172.079056 62290.039062 172.096634 61398.605469 173.07901 24812.589844 173.093658 23544.689453 174.990753 11257.625977 175.052826 4684.316406 175.107513 29000.429688 175.119247 318278.9375 176.033737 34634.144531 176.091446 10833.171875 176.123489 25803.457031 181.047211 3178.469482 181.061005 13829.842773 181.133469 3939.497803 182.03299 6207.035645 182.078552 18553.591797 182.092804 15045.242188 182.117157 28279.509766 183.076462 45034.695312 183.112198 5396.727539 184.058731 9789.183594 186.02533 3004.213379 188.035461 3431.164307 191.039383 11082.313477 192.984131 4967.825684 198.047638 3309.330322 199.020157 5263.061523 199.058731 5851.677734 199.07576 3031.763184 199.106995 43917.613281 199.120132 35739.847656 199.143555 11354.668945 199.180313 401330.34375 200.022644 3875.252441 200.10289 459755.71875 200.127747 76755.34375 200.183762 73485.0 201.007095 5605.416016 201.086823 65736.609375 201.106293 43369.835938 201.160965 3385.402588 201.186157 3319.546143 204.035446 5072.589355 207.052017 5808.874023 216.098312 31605.130859 216.123489 26007.041016 216.172195 19526.316406 216.207077 588053.625 217.071182 60004.117188 217.129715 1865964.125 217.145248 121575.570312 217.210464 104366.015625 218.047119 39481.019531 218.084564 259999.28125 218.113419 228283.59375 218.137497 576490.625 218.185867 11667.938477 218.545761 3371.249756 219.017838 6086.775879 227.049866 3761.211182 END IONS BEGIN IONS TITLE=CCMSLIB00016339341 PEPMASS=217.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C3:0 (delta mass:56.0263) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H16N2O/c1-2-13(16)14-8-7-10-9-15-12-6-4-3-5-11(10)12/h3-6,9,15H,2,7-8H2,1H3,(H,14,16) INCHIAUX=JIKOBZRNRCOBRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339341 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339341 SCANS=936 55.018059 10069.407227 55.961811 9353.240234 57.033581 36010.570312 59.072392 7856.75 60.14127 8129.994629 65.929657 7537.757324 69.075554 21761.3125 73.851433 7288.015137 74.059906 62809.214844 77.038307 8991.912109 81.069733 9837.051758 91.054153 15873.894531 95.085785 11627.867188 97.064934 28625.871094 100.075775 49127.164062 102.025787 9605.514648 107.085724 14678.858398 109.101524 8664.826172 111.043884 12033.026367 113.563538 8609.373047 115.054001 21938.888672 117.069679 155782.71875 118.064499 13044.84668 119.085388 11687.911133 121.101234 24095.744141 125.060005 15227.612305 129.069565 18058.337891 132.080994 25019.802734 139.074982 13521.280273 140.069824 7970.450195 143.073105 83593.039062 143.895798 10482.210938 143.905273 8526.545898 144.080795 9066321.0 144.261688 17753.720703 145.064774 18491.509766 149.698456 8755.797852 153.054611 11575.726562 153.092178 11494.12207 155.06041 10576.512695 157.085495 12078.994141 157.101303 11613.201172 159.116745 14868.958984 161.107269 143427.59375 167.070633 11595.103516 171.11673 11284.994141 172.111771 10077.558594 173.881561 9987.50293 182.096298 24014.990234 199.148911 16406.4375 200.106766 340076.59375 207.065277 12051.938477 217.104599 598359.8125 217.133606 184256.140625 217.158035 16594.419922 235.098099 23895.662109 END IONS BEGIN IONS TITLE=CCMSLIB00016339342 PEPMASS=217.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C3:0 (delta mass:56.0266) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H16N2O/c1-2-13(16)14-8-7-10-9-15-12-6-4-3-5-11(10)12/h3-6,9,15H,2,7-8H2,1H3,(H,14,16) INCHIAUX=JIKOBZRNRCOBRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339342 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339342 SCANS=937 79.053864 1695.899536 81.069389 2790.810059 82.918404 1371.443848 83.04847 4907.567871 83.08477 92343.765625 83.090294 6725.560547 85.064011 6892.095215 87.043457 4672.135254 87.080002 1404.62915 89.037949 1530.739502 89.059761 16227.625977 91.05336 5049.589844 93.069168 6691.911621 95.048485 1594.140015 95.08474 5478.73584 97.064339 1946.40271 99.044228 9946.53418 100.069725 995.776123 100.075737 20263.560547 101.058922 5281.148438 103.053741 4762.678223 105.069229 4922.102539 107.048996 2645.043457 107.085243 2622.595947 109.064468 2364.911133 109.100494 5795.404297 111.044319 10544.966797 111.080582 65690.890625 113.05928 2132.475342 115.053909 11036.998047 116.061798 1225.828613 117.056221 4611.334961 117.069969 33305.332031 118.065109 2200.50293 119.085205 4974.771484 121.063812 1749.7677 121.100822 5672.706543 123.079659 1415.139282 125.059402 5792.361816 125.095963 1861.822021 127.074753 1552.891357 127.112053 1578.360474 128.061813 2288.493408 129.05452 1798.991699 129.069855 7160.527832 129.09111 55627.667969 131.085571 5025.922852 132.080688 8089.071289 133.101303 1890.692505 135.080948 1259.172852 139.075974 2138.111572 139.111923 1436.504028 143.072739 19242.71875 143.085434 7092.582031 143.1073 1969.407959 144.080933 3773051.75 145.064667 4368.563477 145.1017 4561.504883 147.080688 5031.916992 153.054489 1391.579834 155.059509 2013.172852 155.070908 16476.525391 155.106766 46362.804688 156.093063 1931.61084 157.065475 7660.524414 157.086472 7685.669434 157.101715 15399.616211 159.080704 2253.912842 159.116669 2376.48291 161.060211 1458.203369 161.096237 3421.059814 161.107452 61393.941406 161.121216 1970.878418 167.072235 2560.525635 167.106812 1947.509277 171.081253 5987.914062 171.117294 12069.003906 172.113205 2440.376953 173.081711 9104.108398 173.095367 3213.210205 173.132004 3777.07373 175.076324 4636.781738 175.112457 6535.677734 182.097244 11947.246094 185.061401 7473.226074 185.082855 1849.304688 185.097794 1557.592896 188.108398 1945.760864 189.092468 6162.310547 189.129196 5115.626953 199.077148 1669.288086 199.096329 2399.758789 199.113663 7252.644531 199.149857 4957.226562 200.107162 156928.546875 217.052536 2449.997559 217.087952 21330.294922 217.106216 8759.148438 217.136047 74126.179688 217.160492 5658.457031 217.178131 29936.494141 END IONS BEGIN IONS TITLE=CCMSLIB00016339343 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C4:0 (delta mass:70.0419) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C10H20N2O3/c1-2-5-9(13)12-8(10(14)15)6-3-4-7-11/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15) INCHIAUX=VAWJDJJVJBQDHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339343 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339343 SCANS=938 51.868496 14191.894531 55.054699 17391.058594 56.050003 103528.070312 56.965378 28591.099609 67.054558 73500.671875 69.070274 77305.335938 70.065407 630338.9375 71.0494 1961002.25 71.06884 35735.914062 72.052742 40064.851562 72.081047 117790.234375 74.023972 25931.162109 74.06028 231262.609375 84.080894 15812049.0 84.959862 81757.148438 85.028351 30841.558594 85.064888 102229.671875 85.08419 341066.28125 86.096405 178503.375 88.039223 194592.375 88.07579 410804.6875 88.292053 17243.503906 91.391914 17615.328125 95.048851 25253.980469 98.060013 25170.070312 100.075394 63936.734375 101.059113 26475.998047 101.107391 497310.78125 102.055 36539.007812 102.091522 107323.390625 107.53109 16470.810547 111.09156 71166.21875 112.075676 760382.0625 113.059685 100512.695312 113.078918 21144.087891 114.054909 39670.835938 114.091896 22827.898438 115.086914 17482.095703 116.070549 540202.625 117.074089 33916.613281 118.085846 79755.796875 124.050652 430147.4375 128.070938 32771.949219 129.102249 16892450.0 130.086304 8831377.0 130.105743 496280.40625 131.08992 230954.65625 132.102432 35850.953125 140.107147 73426.859375 147.112823 5710419.5 148.116913 163094.703125 152.046234 144376.0 154.122665 2046150.0 155.126465 93360.273438 158.081284 24450.873047 159.075638 28416.681641 170.056412 164301.140625 171.148788 75829.625 172.095978 65939.195312 181.13353 1360301.75 182.117691 115026.859375 182.137024 71501.132812 199.107208 29180.621094 199.144028 975940.875 200.077255 30108.15625 200.128143 1512487.5 201.130539 28092.4375 217.119415 243356.28125 217.154861 5785040.0 218.090134 103623.5625 218.138504 89885.984375 218.157974 359369.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016339344 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C4:0 (delta mass:70.042) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO5/c1-2-3-7(11)10-6(9(14)15)4-5-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15) INCHIAUX=XRAYFSUNOAHMAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339344 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339344 SCANS=939 52.052071 813.03186 52.5075 709.27533 60.044651 941.638672 68.84481 861.155396 69.03376 797.13623 70.940384 805.730042 71.049553 5068.759766 72.081375 873.578125 73.42865 892.840942 74.780365 788.64093 84.044548 14406.917969 90.847649 922.807007 95.060608 1065.984131 102.054939 8391.149414 130.049942 33644.710938 131.053482 946.232544 132.102371 1379.668213 148.060532 21683.972656 173.127914 1389.68103 217.097992 6217.000977 END IONS BEGIN IONS TITLE=CCMSLIB00016339345 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C6:0 (delta mass:98.073) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C10H19NO4/c1-3-4-5-6-8(13)11-9(7(2)12)10(14)15/h7,9,12H,3-6H2,1-2H3,(H,11,13)(H,14,15)/t7-,9+/m1/s1 INCHIAUX=QDTXOTAGWQLDHL-APPZFPTMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339345 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339345 SCANS=940 55.055183 14388.90625 56.050392 120397.039062 57.034397 10818.391602 57.070778 5433.295898 59.050083 9007.614258 61.011517 11123.007812 61.040585 3375.083496 64.43132 1852.613892 64.784828 2063.814209 65.45433 2430.757812 67.055084 37731.238281 69.034424 11131.930664 69.070686 49496.050781 70.073959 3953.356445 71.050011 14832.123047 71.086311 98195.625 72.081543 12568.018555 74.042976 3989.580078 74.060783 456691.09375 78.90963 1976.054565 79.054886 20058.630859 80.808197 2067.893311 81.050117 5268.303223 81.070564 629445.5 81.088936 8506.922852 82.074059 2208.755859 83.04985 23229.548828 83.086288 9994.412109 84.045181 17807.566406 84.052956 3378.378662 84.081444 3341.089355 85.02877 2778.053467 85.065521 11892.691406 85.101921 2790.300781 86.097054 39482.527344 87.044731 4809.696289 89.023857 2572.273438 89.060371 27952.666016 90.055634 14402.308594 90.063828 3927.445068 91.054726 10117.134766 93.07061 17626.908203 95.049797 2830.14624 95.086174 34103.34375 97.065384 11865.94043 99.044518 4691.229004 99.080963 172603.90625 101.060165 19330.484375 102.055435 571901.1875 105.070404 9706.547852 107.049728 3490.512939 107.085831 10124.385742 108.089577 2049.965576 109.065025 4508.561523 109.101662 124962.75 111.044556 87840.296875 111.080681 4093.929688 111.117279 26709.939453 112.047951 31223.488281 112.120773 9217.032227 113.060356 11338.737305 113.096619 4004.243896 116.070839 4152.311523 117.070496 3076.531982 119.07943 2584.141113 119.085968 97803.40625 120.028221 14793.919922 120.065819 1535605.25 120.088699 27773.722656 120.099411 17927.080078 121.101524 14256.560547 123.045227 3652.859619 123.08075 12838.141602 123.117538 3761.197021 124.076416 2669.604492 124.859703 2162.86792 125.059982 4440.92334 125.096184 3313.45752 127.075546 8221.93457 127.111877 2408.724854 129.055176 18319.597656 129.070099 3372.773682 130.058533 4885.074219 131.085846 4261.156738 132.102539 4096.57373 135.080521 4713.402832 135.117706 3850.205322 136.084167 2331.225586 137.096298 103940.710938 139.112045 10119.292969 141.091202 4720.064453 143.070251 3441.601318 143.085983 12645.454102 144.045135 2261.547363 144.09053 2547.42749 144.101883 3877.277344 145.064545 3451.325684 145.101593 11000.761719 147.080536 12420.56543 147.116852 4162.733398 153.091705 4225.998535 154.123093 21966.498047 155.070587 93775.273438 155.106827 121911.367188 156.074142 42668.382812 156.09317 5255.060059 157.100388 9940.363281 158.105148 4180.63623 158.117249 4721.875977 159.080383 3988.944336 159.116821 5346.388184 163.111786 3395.72168 165.091141 40445.875 170.08107 9181.901367 171.117249 18864.091797 172.077728 5343.025879 172.119995 9997.388672 172.133392 45282.335938 172.159805 2800.886963 173.08136 84886.304688 173.117661 108640.5 173.132568 8525.063477 174.084366 57384.863281 175.075287 12307.728516 175.111649 2653.391846 177.054779 3045.211426 181.101227 3654.676758 182.103806 2784.109131 182.1185 3858.35376 183.102356 30396.412109 189.092209 3094.983643 191.143677 2533.628906 199.096329 7331.447266 199.11232 36348.1875 200.098099 4753.535645 200.114609 19705.394531 200.130615 53903.3125 201.055939 2724.727051 201.112427 46005.785156 201.128357 5607.333496 217.106598 34270.746094 217.123047 4170.560547 218.045441 3320.08252 218.081726 15220.074219 218.113235 34091.558594 218.137665 3494.397217 218.211899 13249.194336 219.138199 9649.824219 219.173065 2621.199219 232.334961 2285.241455 END IONS BEGIN IONS TITLE=CCMSLIB00016339346 PEPMASS=218.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C7:0 (delta mass:112.0897) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-2-3-4-5-6-9(13)11-8(7-12)10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) INCHIAUX=OQVZMSFZPLEVSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339346 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339346 SCANS=941 85.09803 781.327698 85.098778 1094.644531 85.099518 4623.661621 85.100266 17157.248047 85.101013 34204.597656 85.101753 51569.40625 85.102501 48896.546875 85.103249 30748.275391 85.103989 13991.083008 85.104736 3705.349609 85.105476 920.473511 85.733734 726.864136 85.734489 1903.473999 85.735245 2882.12915 85.735992 2905.245361 85.736748 2016.977905 85.737503 1252.229492 85.739006 1775.859741 85.739761 4487.639648 85.740517 4535.980469 85.741264 3256.253906 85.74202 1576.816162 88.034859 783.387024 88.035637 2828.12207 88.036423 3331.248779 88.037209 9821.326172 88.037987 36764.335938 88.038773 91711.875 88.039558 151343.671875 88.040344 175187.90625 88.041122 123965.023438 88.041908 67217.140625 88.042694 20552.943359 88.043472 6087.011719 88.044258 3394.520996 88.045044 2349.497559 88.045822 365.041199 93.067642 604.514038 93.068489 3333.741211 93.069344 7444.525879 93.070198 11849.479492 93.071045 12082.563477 93.071899 7916.292969 93.072746 3965.604492 93.073601 1285.482788 93.074455 594.864136 93.446198 891.583008 93.44706 1668.204468 93.447914 2028.347656 93.448769 1704.422119 93.449623 919.909912 95.078918 3093.130371 95.079803 6630.007812 95.080681 14702.424805 95.081558 21305.617188 95.082436 26576.439453 95.083321 83377.953125 95.084198 294074.90625 95.085075 598561.9375 95.085953 919056.6875 95.086838 902463.25 95.087715 577939.125 95.088593 275266.6875 95.089478 78878.398438 95.090355 27166.203125 95.091232 22043.857422 95.09211 14318.390625 95.092995 6508.420898 95.093872 2448.623535 106.02211 1965.585938 106.023148 1770.595337 106.024185 956.662781 106.041763 4799.092773 106.042801 11046.161133 106.043839 24441.162109 106.044868 37488.929688 106.045906 43393.980469 106.046944 128631.101562 106.047981 460638.46875 106.049011 983339.0625 106.050049 1545228.625 106.051086 1591522.625 106.052124 1044253.5625 106.053154 519667.03125 106.054192 151655.921875 106.055229 50569.667969 106.056267 38299.484375 106.057304 25729.369141 106.058334 10431.393555 106.059372 4235.224609 113.089409 425.563904 113.090553 1790.922607 113.09169 2677.097168 113.092834 8873.464844 113.093971 31871.712891 113.095116 66867.90625 113.096252 104324.523438 113.097397 105152.226562 113.098534 68124.898438 113.099678 33177.945312 113.100822 9506.720703 113.101959 3336.54541 113.103104 2896.349854 113.10424 2279.932129 113.105385 2223.325928 113.106522 52.730312 128.948471 1667.259033 128.949875 3319.542236 128.951263 4254.150391 128.952652 3736.199707 128.954041 2219.828125 128.955429 801.81012 134.537643 1528.107788 134.539124 2823.775146 134.540604 3402.858887 134.542084 2818.641846 134.543564 1557.635376 145.09906 1383.513672 145.100723 2182.728027 145.102371 2366.747314 145.104034 1778.444092 145.105698 790.59314 154.116058 538.113831 154.117874 2344.032471 154.11969 6975.532715 154.12149 12001.820312 154.123306 15366.759766 154.125122 11777.632812 154.126938 6782.316895 154.128754 2160.174316 154.130569 367.926239 172.127258 756.794617 172.129395 2087.481934 172.131546 3608.247803 172.133682 4239.530273 172.135818 3445.852783 172.13797 1838.043457 172.140106 526.288086 173.088791 797.150208 173.090958 1824.340942 173.093109 4284.169434 173.095276 7031.990234 173.097443 7557.965332 173.099594 4999.215332 173.101761 2445.537598 173.103912 836.270935 176.964584 820.351318 176.966827 3480.313477 176.969055 7508.392578 176.971283 11803.283203 176.973526 11853.707031 176.975754 7562.496094 176.977982 3552.068604 176.980225 892.546265 194.974915 815.420776 194.977493 2665.892334 194.980072 4956.377441 194.982666 6962.188965 194.985245 5991.048828 194.987823 3652.473389 194.990402 1219.385132 194.992996 438.498444 200.117691 1033.420654 200.120377 5382.094238 200.123062 18299.708984 200.125748 33269.867188 200.128433 46217.808594 200.131119 38849.445312 200.133804 23300.240234 200.13649 8852.9375 200.139175 2272.172852 200.141861 773.57428 200.192871 580.416443 200.195557 1623.052246 200.198242 3881.585693 200.200928 5828.751465 200.203613 5217.738281 200.206299 3079.57373 200.208984 1210.918823 200.21167 441.789459 201.10405 693.268433 201.10675 3210.113281 201.109451 6003.333496 201.112167 8425.056641 201.114868 6984.003906 201.117569 4077.483154 201.12027 1447.634033 201.122986 435.107361 204.229156 1275.202637 204.231918 1864.004395 204.234695 2078.541016 204.237457 1779.404175 204.240219 1114.307983 218.127121 762.777588 218.130173 5354.602539 218.133224 16634.25 218.136276 28577.949219 218.139343 36099.382812 218.142395 27214.371094 218.145447 15588.526367 218.148514 5108.15332 218.151566 1419.546143 218.154617 344.694122 218.197784 859.12085 218.200836 2957.19165 218.203888 11319.364258 218.206955 27412.800781 218.210007 44855.660156 218.213058 50905.265625 218.216125 35471.085938 218.219177 18926.138672 218.222244 5396.608887 218.225296 1108.202759 END IONS BEGIN IONS TITLE=CCMSLIB00016339347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339347 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339347 SCANS=942 56.82938 3315.066406 60.013172 4223.728516 60.044846 19045.632812 62.751968 4037.745605 64.487373 3651.625488 67.042068 9497.629883 67.126419 4023.86792 73.894562 4041.495361 77.537254 4188.824707 79.054382 4339.985352 83.195 3952.736816 86.06015 78487.335938 90.716583 4192.519043 92.949043 4785.316406 93.969093 4349.960938 104.741219 4034.962646 105.069725 11942.824219 115.054222 80820.914062 117.057434 35181.035156 117.069855 8130.411621 118.065147 6470.262695 119.773933 4232.4375 123.044182 4992.299316 123.080528 8315.463867 125.485931 4733.095215 129.388016 4836.908203 130.065506 7944.97998 131.048828 5219.54248 132.080811 212760.578125 133.06485 26321.316406 134.059708 24644.318359 142.065353 28488.382812 143.07312 16341.172852 148.075562 20394.546875 156.080414 7776.80957 159.067703 23822.863281 159.116776 7402.305176 160.07576 13462530.0 160.129211 21349.416016 161.079117 22798.332031 161.095963 10267.769531 173.095871 5816.612305 174.09137 33481.226562 177.09079 5542.825684 177.102371 54450.664062 177.127121 10079.886719 183.359451 5055.813477 184.07576 83914.015625 190.086319 22287.322266 201.102203 82423.25 202.086227 859867.75 219.1129 288017.5625 219.137482 23342.494141 219.175049 5656.669922 227.989807 5062.605957 END IONS BEGIN IONS TITLE=CCMSLIB00016339348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339348 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339348 SCANS=943 115.053093 94.0 116.049057 85.0 117.056381 157.0 118.06366 148.0 130.065247 216.0 132.044113 823.0 132.079727 619.0 142.063934 326.0 159.089554 254.0 160.050262 130.0 160.07579 3432.0 161.077881 283.0 177.101334 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339349 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339349 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339349 SCANS=944 53.987129 1158.245728 54.14484 903.754211 55.018181 1481.253296 55.054726 12105.598633 56.049934 12981.003906 56.965218 16676.330078 57.033955 4636.453125 57.070377 6445.833496 58.065643 2648.193359 59.049545 2901.940674 60.044846 8444.479492 60.056061 2253.787598 62.060452 7145.202148 64.140053 1029.710571 65.039268 1280.251099 67.054558 6607.637207 69.033897 5930.958984 69.070183 18268.765625 70.06543 31836.953125 71.049393 9105.568359 72.044754 2413.774902 72.081039 59586.878906 73.028542 1501.772095 73.084267 5942.487793 74.023773 1524.909912 74.060234 15486.942383 74.096642 1451.495117 79.054466 4470.359375 81.033806 2145.63916 81.069954 7163.327148 82.065308 2479.523682 83.049141 6399.161133 83.085617 1897.488159 84.044502 59822.472656 84.080902 62782.929688 84.130333 1080.142456 84.959717 13271.384766 85.028648 5150.221191 85.064796 2254.653809 85.084084 1942.746948 86.060074 5707.267578 86.096497 100289.328125 87.044098 49580.949219 87.099846 5884.695312 88.039307 6836.913574 89.059563 9731.331055 89.690773 1216.15979 91.054276 4821.503418 93.069832 5259.484863 95.04921 8952.31543 95.085495 7300.624512 95.373268 1340.210693 96.080704 2942.419434 97.028343 5817.464844 97.065231 1518.396118 98.060013 2395.882324 98.096413 7673.888672 98.975098 1934.575928 100.038528 1210.883911 100.075638 8200.040039 101.005981 1282.71875 102.054665 5306.17041 102.970367 1346.021851 103.0392 5100.82373 103.05423 1251.555542 105.069977 1621.834961 107.049324 2216.626465 107.085365 2636.760254 109.101059 1142.992676 110.059952 1538.764526 110.071243 7897.946289 111.080605 2232.251709 111.116989 1372.665283 112.039452 1353.010498 112.075615 2150.012451 112.086823 7983.501465 112.111641 2142.307129 112.99073 1220.312134 113.059624 41888.839844 115.038742 1443.879639 116.033882 1427.14856 116.070541 17466.375 116.986221 1524.589844 117.038544 5450.429199 117.056931 2175.921875 118.065132 10598.547852 118.086212 31683.294922 119.048981 1900.796387 120.080788 58827.675781 121.08432 6146.178223 126.043823 5997.246094 126.054688 2667.328857 126.090744 1531.330444 126.545868 1459.009399 128.106781 8964.224609 129.102356 8646.485352 130.065201 18282.845703 130.086502 2507.97998 130.517319 1581.992065 131.001541 1882.491455 132.044342 14395.658203 132.080887 41837.96875 132.101837 11389.910156 133.016998 2017.303345 133.085266 2771.747803 134.996277 2051.575928 136.076035 9428.77832 139.051514 24492.017578 140.634216 1928.817383 141.054413 2206.521729 141.138733 12323.5625 142.065186 2861.008545 144.032913 1325.68689 144.102051 2143.821289 145.133972 1613.534302 146.041275 33994.898438 146.059769 5455.563477 146.543243 2454.79541 146.996613 1409.09375 147.121185 2025.238037 148.057144 2721.443115 148.076218 1869.315918 149.012299 1942.617798 152.059631 4760.600098 154.122925 16470.060547 154.158264 1772.466187 155.046707 4456.538574 156.077759 2699.833496 157.07692 1550.07019 157.133392 2903.797119 158.060593 6872.611328 158.081375 1527.755493 158.117554 5079.310547 159.049225 16585.621094 159.091782 257780.1875 159.551208 2188.504639 160.07579 407802.90625 161.064774 29471.189453 161.079193 17087.583984 161.566315 2511.19751 161.639069 1294.694458 162.14447 2349.725342 163.02774 1586.214966 164.106552 2640.197266 166.0858 1630.647217 168.054459 48126.730469 168.556198 4672.64209 172.097244 10890.295898 172.134033 1751.43396 173.012421 1738.674683 173.029922 1619.234741 173.071213 1471.858521 173.097 1340.4729 173.128967 6766.930176 174.055862 1922.129272 174.074112 1420.176514 174.09201 1892.159668 175.119156 6596.090332 176.03009 2928.358643 176.070328 1744.766968 177.006943 1730.309448 177.102295 117995.296875 178.106659 2727.525391 181.062027 21863.253906 181.564285 1878.590454 182.117691 2497.087891 182.15358 18764.076172 183.158005 3015.659668 184.014954 1286.774414 184.075653 2574.456787 185.034805 21618.912109 185.534607 2090.860107 190.026321 1983.54541 190.06749 76820.851562 190.083954 2703.027344 190.569122 10813.476562 191.02211 1730.660522 191.075989 1566.293335 192.03299 1467.686646 192.102402 2633.063232 194.040482 5384.592773 195.03363 2181.755371 195.943192 2618.587646 196.181259 1450.688721 198.154327 1419.223755 199.032562 2769.350098 200.107971 4356.681152 200.127686 36083.355469 200.16449 35122.011719 201.10228 97335.179688 201.129547 9964.693359 201.167725 9501.107422 202.10434 2626.704102 208.037857 4866.49707 210.136261 1520.339966 214.077988 1752.732422 218.081223 8678.364258 218.108459 48618.488281 218.129974 2043.417725 218.175262 92794.578125 218.210815 4790.418945 219.069855 31054.554688 219.112732 74669.570312 219.151367 15630.870117 219.184174 31785.634766 219.572708 4272.13623 220.028717 1845.991333 220.077942 2439.72168 220.096909 8114.174805 220.115753 2549.1875 220.144958 43854.863281 220.17926 1369.017212 232.141037 1996.062988 233.07019 1472.212524 238.037918 5135.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016339350 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339350 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339350 SCANS=945 54.001816 792.059448 63.895935 751.468628 70.03772 961.744385 70.173615 860.524597 91.054466 898.271851 91.251648 878.546692 105.070007 1571.631592 107.338654 978.722717 110.257973 938.940613 115.074173 1107.587524 131.085785 1249.769287 132.080414 1980.509033 145.101105 1335.98938 154.556381 871.439392 159.091934 6207.422852 159.116898 9912.816406 160.075882 31475.902344 170.059875 1257.986694 173.131973 1316.368652 177.102493 4173.531738 201.127823 4599.021484 202.086243 21672.882812 202.671051 968.717651 215.982422 1106.6604 219.100708 1970.557739 219.136383 7266.138672 219.172943 899.452271 226.938339 926.848938 END IONS BEGIN IONS TITLE=CCMSLIB00016339351 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339351 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339351 SCANS=946 77.039368 6844.600586 79.05468 9489.793945 81.070549 8376.001953 84.044907 10870.06543 84.081223 70012.898438 86.096741 42808.824219 87.044029 6474.658691 88.039726 806881.3125 89.038414 37209.632812 90.046577 18758.294922 91.054832 38199.429688 92.050011 7102.265137 92.938309 6423.708984 93.070168 7033.133789 93.924706 9102.686523 95.049469 17317.050781 102.055252 7705.36377 103.054474 16639.365234 105.069916 21047.519531 111.044502 8931.90625 115.054138 234103.890625 116.049484 27927.869141 116.062149 22980.726562 117.057335 287191.46875 117.069817 11045.133789 118.065262 194583.640625 119.049515 29640.240234 120.080872 344725.65625 129.102249 28201.097656 129.924057 12926.605469 130.065048 471255.65625 131.07338 12737.699219 131.085556 43416.421875 132.080688 4750044.0 134.096313 18361.914062 136.075256 50927.789062 140.050171 8185.378906 141.069305 19611.246094 142.064972 781031.6875 143.063354 14162.03418 143.072723 912807.8125 144.044205 1173117.875 145.051971 419956.25 146.060333 16542.927734 147.0439 16097.100586 148.075912 16196.570312 157.089005 12623.397461 158.083923 10679.450195 158.096329 324233.75 159.091553 5204807.5 160.075409 37815880.0 170.059708 2773580.75 174.090958 141994.390625 177.101898 17356.917969 184.076508 16116.200195 187.062454 18815.580078 188.070236 110059.148438 191.11763 25379.248047 201.103806 11361.003906 201.138855 16037.22168 202.085892 29637522.0 209.312531 8655.818359 219.112579 534459.9375 219.148407 96690.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016339352 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339352 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339352 SCANS=947 52.104717 812.891785 57.566273 710.174255 58.892715 706.4823 59.906269 758.994629 62.296787 987.589844 67.054504 1000.517822 70.958282 1314.112671 75.301857 854.331665 82.944931 1915.931641 88.495499 907.977783 90.947754 2083.804688 90.971832 860.27948 90.976707 2407.528564 91.356438 840.038086 95.085625 1764.718018 99.763748 812.337219 101.059906 1193.21521 104.563019 1006.261841 119.0858 3900.878418 128.951019 1811.962158 130.065262 1452.720825 132.081161 3273.386475 137.096527 5923.799316 155.106827 1340.614136 159.091736 57713.574219 160.068924 2383.153076 160.070694 1587.13623 160.075745 74812.65625 160.082657 1812.480225 160.094757 7147.339844 161.079132 6868.869141 176.972229 3419.425537 177.094849 1376.590942 177.102539 29981.728516 177.967392 5175.225098 177.97438 1060.815552 178.105957 3090.277344 183.101883 1563.442017 201.102814 14907.448242 201.112701 4742.149902 202.086639 2494.209961 202.106384 1887.86731 213.322021 887.880981 219.112885 12871.044922 219.122696 1697.125488 220.169708 962.681824 END IONS BEGIN IONS TITLE=CCMSLIB00016339353 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339353 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339353 SCANS=948 55.054634 1214.47583 55.367931 806.271301 56.965282 2311.378906 60.04493 2048.841553 70.065689 4557.521973 71.705574 922.349915 72.081184 2498.078369 75.026649 6532.912109 79.054665 1538.566772 80.687187 1087.383911 83.085831 1544.88916 84.081093 4656.518555 85.028473 976.406128 86.060211 13320.328125 86.096619 5645.791504 91.054428 1645.627441 94.569962 1104.795044 95.086021 1219.315186 99.044022 1225.997803 100.991135 1138.67627 105.070068 2162.579346 107.049217 5429.8125 107.08522 1640.926392 110.071648 1955.950562 111.044182 1068.963501 111.080482 1637.37561 112.047569 1213.758789 113.963913 2051.476562 115.054306 7916.833984 116.05732 1141.871216 117.057014 2312.869873 121.064217 1001.396545 123.35791 990.236389 125.05983 1163.841309 127.0392 1573.557251 128.070755 1264.506104 129.052643 1191.651123 131.049194 1435.088379 132.080811 24617.15625 132.101425 1103.047119 133.064896 2550.787598 134.059814 2093.36084 139.075119 14716.332031 142.065277 1815.490967 143.071976 1476.897705 143.102478 1385.483765 146.060135 5602.396973 148.07608 1996.763428 152.070923 1330.005249 159.068024 12835.249023 159.082138 2351.181641 160.075897 1889925.375 161.058792 6185.416992 161.07933 228996.796875 164.070496 1627.123535 164.622925 1632.68103 165.09137 1145.67688 167.070236 14374.818359 173.059525 2170.458984 173.072723 1636.567017 174.056122 1686.170654 177.101959 8393.642578 182.118179 2391.888672 184.075897 8086.629395 185.080322 6062.220703 190.086975 2294.714111 194.943573 7020.17627 195.94342 1890.317383 196.940155 1329.712646 200.128372 2530.024658 200.665497 1026.119629 201.10321 12443.25293 202.086273 86636.882812 203.089996 14223.613281 217.960907 2077.288818 219.077972 2422.348877 219.113678 50612.484375 219.135254 1994.174927 219.174042 7848.689941 220.060379 1733.296021 220.114944 5499.460938 220.134735 2495.520996 220.177414 1617.789429 END IONS BEGIN IONS TITLE=CCMSLIB00016339354 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339354 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339354 SCANS=949 50.557407 921.660583 53.993893 875.630676 54.353664 1144.619873 55.054787 7767.874512 55.38002 1144.905151 56.05003 5617.586426 56.965363 5094.966309 57.033985 3033.737549 57.070381 7582.219727 58.065807 1902.875488 59.049545 1204.557739 60.044899 7496.538086 65.234909 1176.307129 67.054634 2173.025391 67.445648 1099.341675 69.07016 10706.967773 70.065361 18936.933594 70.068123 1022.526917 70.073624 2094.426025 71.049393 3034.091797 71.085739 1354.076294 71.761864 1153.638916 72.044792 9079.544922 72.081078 33423.589844 73.078148 1115.46167 73.084404 9516.429688 74.023766 1524.988159 74.060318 24069.292969 74.837784 1125.219482 75.518654 1062.934937 79.054283 1880.558472 80.057823 1162.94458 81.033447 1799.37793 81.065849 1593.56958 81.070015 12943.572266 82.065025 1992.696655 83.049454 2480.864258 83.060608 1714.746338 83.085602 1862.485962 84.044823 1875.129395 84.08091 28856.613281 84.281197 985.776733 84.644646 1195.3927 85.064804 2627.307373 85.076202 2756.932617 85.084038 1461.192017 86.060249 11831.816406 86.096504 22931.099609 87.044319 1707.704712 87.099777 1751.290405 88.038864 1289.272095 88.075737 6575.843262 91.054207 13978.897461 93.069946 7774.481934 95.049225 5769.863281 95.060501 1546.712891 95.085396 11608.891602 97.064888 5825.39209 98.059662 1272.585205 99.044014 15082.457031 99.080498 5268.104492 100.047226 1422.218872 100.075806 5372.457031 101.05983 1293.934937 103.053925 1657.714355 105.033234 1624.967285 105.063934 1221.449951 105.069778 9873.776367 107.049149 6353.48584 107.085617 2990.329346 108.080544 1649.646851 109.064507 1622.213501 109.101387 2754.133789 110.071434 5468.438965 111.044128 1594.143433 111.079735 1830.952393 112.111977 6782.85791 113.03447 1881.100586 113.839706 1303.515015 115.054314 6604.662598 116.070457 4962.867188 117.0569 2569.585205 118.086121 7603.032227 119.08577 8507.580078 120.080765 443095.65625 121.028656 4863.651367 121.06514 4727.425781 121.084091 13545.930664 121.101089 2320.513672 123.080505 6090.391113 124.075447 1589.653809 125.059425 1776.107422 126.12722 1513.855713 127.07531 4811.314941 128.057785 17155.695312 128.107544 1507.259644 129.069321 5777.986328 129.138672 2470.942627 130.065018 3116.087158 130.08699 1434.235352 131.049118 5896.854492 131.085205 5321.01416 132.080765 31871.835938 132.102188 5047.41748 133.051865 1416.95459 133.065033 5138.101074 133.100952 1811.112183 134.059891 1711.426147 134.081223 8251.175781 134.096024 1997.498413 135.080109 2298.437988 136.075668 6065.547852 137.060272 1879.674561 137.095947 7881.702637 137.106125 1242.713989 141.091339 2143.200195 142.064987 2504.271973 143.070816 7248.150879 144.08197 23774.791016 145.084518 57525.011719 145.101334 2928.653076 146.060822 2132.393799 146.07901 6218.164551 146.096359 43226.992188 147.080627 6109.794922 147.118683 1352.635254 148.075745 9407.884766 149.059937 1483.051147 151.039093 2433.870605 152.070679 1448.896484 154.122787 1624.68396 155.106812 8319.875 156.079285 2292.497803 156.151703 1177.299805 158.117737 6766.859375 159.067963 6668.663086 159.07988 3686.149658 159.117203 8589.576172 160.075729 1511956.875 161.05928 8196.005859 161.079346 50846.328125 161.132523 2964.049316 165.09108 18989.289062 166.095627 2161.480469 167.033966 1557.099976 167.070862 5486.303223 172.095901 2517.893799 172.133057 1487.926636 172.952805 2548.979004 173.061523 2393.156494 173.071625 20793.634766 173.129898 7008.464844 174.090927 37085.292969 175.07489 4894.851074 175.109436 1483.588989 175.53746 1434.278564 176.039688 2214.858398 177.050339 1754.785034 177.102661 7805.847656 182.154068 1503.833618 183.086823 2782.318115 183.101822 43472.382812 183.11702 2298.348389 184.075638 6428.04248 184.105103 7504.30957 190.085571 1556.456299 191.117661 48320.160156 199.027023 1647.325562 200.164841 5856.685547 201.065491 5624.384277 201.101364 16233.532227 201.127426 2510.448975 201.165085 5358.284668 202.085815 63213.53125 202.103653 2558.412109 202.125534 1863.881714 203.089798 2349.357178 217.039032 2679.224854 218.08139 2103.999268 218.099701 2519.174316 218.118317 5671.304199 218.135757 3904.454102 218.177094 9498.487305 219.076996 18498.539062 219.113052 156013.625 219.149017 64756.242188 219.174652 6164.62793 219.631805 1508.704712 220.060425 1915.690674 220.079895 3640.881836 220.112854 6763.180664 220.13446 10912.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016339355 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339355 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339355 SCANS=950 52.789631 876.942261 55.054783 1344.866089 56.965401 1160.803223 57.070374 1338.669678 57.275238 854.207397 60.044716 958.11145 60.307144 826.630798 69.869263 1097.192383 72.081123 2287.576904 72.729965 1089.339233 79.054718 1447.101562 81.07003 1224.289551 84.080429 1181.276123 86.060165 6360.895996 86.096344 1272.306152 97.896072 1027.017944 99.544624 973.712585 112.047501 1414.864746 115.054367 4177.303223 116.070702 1037.36377 117.057182 1867.31311 132.080795 14996.864258 133.064499 2211.717773 134.060043 965.049316 142.065582 1026.857178 145.100388 1033.892822 156.768768 939.835876 159.06778 9421.855469 160.075851 1068586.5 161.0793 130490.851562 161.093445 2153.158447 164.070389 1191.481445 167.07074 1502.540527 171.717484 981.064087 172.952362 5271.189941 176.932358 1454.713257 177.102386 4646.621094 184.076324 2397.194824 185.080368 1836.179932 190.086853 928.268494 194.944321 6782.967773 196.939941 1551.480469 201.102219 5772.441895 202.086243 50426.753906 203.089661 8247.012695 209.353088 1017.981812 217.960327 1455.257935 218.110413 1898.856079 219.113556 20459.208984 219.136322 1545.070435 219.174805 8285.1875 220.116577 4046.9021 220.143478 870.091858 END IONS BEGIN IONS TITLE=CCMSLIB00016339356 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339356 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339356 SCANS=951 75.043907 4495.713379 75.907387 1113.322388 76.039307 2604.624756 79.053909 1911.891235 81.03344 2153.082031 81.069725 5488.728516 83.049065 2513.138428 83.085777 14273.996094 84.080734 1945.334351 85.02832 2062.744629 85.064545 4354.461914 86.060204 10120.736328 87.043785 1929.389282 89.059875 1796.164917 91.053848 6172.131348 93.069504 5225.353027 95.048973 3874.845703 95.085236 4638.313477 97.06469 5096.464844 99.043976 4162.556641 100.075081 1327.349976 101.059776 8490.073242 103.053612 1284.286743 105.022087 1086.267578 105.070183 11525.292969 107.048737 976.209534 107.085449 2290.283936 109.064552 5259.679688 109.100922 1606.497314 111.043877 4653.854004 111.080322 5255.931641 112.112045 4169.245605 113.059586 6140.463867 113.115341 4657.720215 115.054329 21677.779297 115.075333 6571.890625 115.644539 1039.546875 117.057747 13238.251953 117.069618 4601.106934 118.065117 2451.813477 119.049271 1058.585449 119.085426 5335.216797 120.080788 1255.721558 121.064941 4094.176758 121.101349 1418.230469 122.059258 1235.895752 123.08078 2417.90625 123.090591 1136.598267 125.09613 1580.006836 127.03907 2463.294922 127.075394 5359.247559 129.07019 1226.934692 130.065018 2672.038818 131.049423 1534.106689 131.072052 1493.813599 131.085571 6631.416992 132.080994 54189.132812 133.065079 8489.746094 134.060028 4926.952637 135.080093 1520.057007 136.075577 6020.516113 137.095993 1505.652588 141.054932 11267.419922 141.09111 1610.8573 142.065292 4206.424316 142.086609 15066.266602 143.072876 2571.256348 145.06517 1951.388916 145.101257 5072.125 146.059921 5584.361816 147.080307 2401.430176 148.075729 2441.991699 149.059494 1485.627075 149.074417 2469.737549 151.075546 1317.536377 155.070526 1639.071899 158.117981 13913.389648 159.044479 4953.954102 159.067047 9538.87207 159.081055 7569.499023 159.092896 1946.673096 159.121521 50602.585938 160.076019 2093912.25 161.071472 1899.949585 163.111069 1117.707886 169.050522 11530.291016 172.099396 1877.617798 173.09584 6446.27832 173.109421 7552.137207 173.133591 2292.825439 174.091537 5538.32373 176.107132 1758.519653 177.066635 1664.996582 177.08989 1552.216064 177.103165 12021.078125 184.076187 8723.302734 184.10553 1721.718018 186.115417 5940.07373 190.087524 2294.760498 191.106018 1925.869019 191.154236 1206.770752 199.12384 1669.7323 201.01886 2213.615234 201.075363 1518.519043 201.103027 42699.261719 201.13945 36437.90625 202.071594 1265.734619 202.086487 89382.742188 219.061264 5240.113281 219.114075 219448.96875 219.149124 185640.625 END IONS BEGIN IONS TITLE=CCMSLIB00016339357 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:1 (delta mass:54.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=C=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H13NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h2-7,10H,1,8H2,(H,13,14)(H,15,16) INCHIAUX=XFHQGYBXSCRMNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339357 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339357 SCANS=952 55.018318 28536.167969 55.05468 1221.281372 56.050045 1080.330933 56.965279 2605.315674 58.065498 8375.076172 59.049675 4273.828125 60.044598 964.685852 69.070107 2526.384766 72.081139 7843.811035 73.084427 1240.873535 78.260841 872.148743 81.033798 1469.373535 81.069756 1337.589844 83.049294 2405.234619 85.010368 1768.609009 85.255585 984.605347 86.096443 13836.610352 87.044144 11321.657227 87.099785 7000.981934 88.047577 1345.26355 91.054291 5828.673828 91.063179 1437.497681 95.048904 1552.422729 97.065071 1566.85083 97.10125 1182.206055 99.055267 2239.67041 101.059631 8039.594727 102.055107 1862.223145 103.054276 4186.754395 107.085442 1357.903564 109.028908 3139.345215 119.08593 1357.515015 120.080803 444706.5 121.064987 1407.394775 121.084274 16968.488281 121.101158 1178.197388 126.363632 1018.218201 131.049698 3754.546143 131.085739 1971.227783 132.080429 2253.241455 141.073746 1293.326538 144.044281 1428.643311 149.02356 1401.522461 149.059799 1769.450928 158.117828 4732.991211 159.020432 1367.292969 159.055862 1646.898193 159.120758 10436.667969 160.02417 1195.032959 160.076828 1339.647583 160.123276 1355.820068 162.054932 1594.734985 163.075363 2457.158203 164.083572 2532.036621 166.086136 7987.989258 170.047058 1331.588989 173.070969 1170.464844 173.133499 1155.486816 174.091339 187587.5625 175.028336 1070.550293 175.096054 9820.970703 177.091263 12614.594727 178.051041 1359.041992 178.096466 1528.668823 186.042511 5280.612793 187.049652 5499.977051 192.047226 4383.041016 192.100571 1413.349609 192.137299 1255.456055 197.012177 1619.512817 199.584427 1394.673462 201.06636 1178.225586 201.093918 2036.227051 202.085876 4154.640137 219.057617 4669.868164 219.074478 1602.973633 219.092148 10150.925781 219.112656 1078.672119 219.138245 6112.708984 219.174164 2619.757324 220.04216 1829.060669 220.061111 3791.192871 220.097305 12493.43457 220.132477 13554.351562 220.168945 7581.673828 220.20575 1611.196777 221.071243 50238.875 221.12973 2114.181152 END IONS BEGIN IONS TITLE=CCMSLIB00016339358 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C4:0 (delta mass:70.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C9H17NO3S/c1-3-4-8(11)10-7(9(12)13)5-6-14-2/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13) INCHIAUX=NZIOTNYOYJRBSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339358 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339358 SCANS=953 53.003075 3740.002197 55.055065 6772.956543 56.038616 25944.582031 56.050339 1643458.75 56.06052 19690.0625 57.034416 11915.070312 57.053711 12938.249023 57.070705 6729.887207 60.998344 5751.98291 61.011444 463077.09375 61.023201 5005.271484 67.054955 20203.0 69.034172 4227.633789 69.070618 15724.254883 70.065903 4525.527832 71.033173 17502.925781 71.049873 1250269.0 71.06443 17068.953125 71.086311 5456.182617 72.053253 6564.041992 73.029068 4157.318848 73.793053 2835.514893 74.024178 22457.158203 74.06073 62530.722656 75.027321 4371.510742 79.054916 12279.707031 81.070549 40575.9375 83.049667 4602.599609 83.086388 6549.638184 84.045113 6173.302246 84.081131 7090.520996 85.029091 18543.423828 85.065514 5710.300293 87.026817 46484.171875 87.044624 5362.570312 90.037971 4413.314941 91.054657 11285.737305 93.070427 19831.433594 95.049744 3687.503174 95.086258 34279.769531 96.081367 36765.992188 96.409897 3090.043457 97.065414 7708.438965 99.080772 2970.055664 101.060097 4992.287598 102.026833 3762.903564 102.050133 3798.477295 102.055504 410047.1875 104.023605 105279.695312 104.053276 9180495.0 104.079041 90140.632812 105.001236 3842.529053 105.037811 4812.442383 105.056824 79670.734375 105.070419 17126.058594 106.073204 3316.387207 107.0495 5044.700684 107.086075 27943.037109 109.065147 5732.728516 109.101509 45469.410156 110.105263 6968.175293 111.080956 16979.640625 113.060341 5026.882812 115.075966 6174.162598 116.070969 4061.021729 117.070343 5424.618164 119.05043 3722.908936 119.085846 18753.044922 120.05616 4153.633789 120.089165 3888.143555 121.065521 13548.924805 121.101379 27150.257812 123.044113 3905.800537 123.080711 79644.195312 123.117249 25379.207031 124.120422 3633.779297 125.096848 4325.083984 126.052872 11398.581055 126.091614 1054428.625 127.075127 3932.869629 127.094719 7193.938965 127.111931 3089.415527 131.086334 12946.8125 132.988968 37092.65625 133.031937 3721102.75 134.035294 32368.507812 135.03479 5029.650879 135.117065 5821.976074 137.06015 21311.486328 137.095901 14715.65918 139.111496 23907.994141 145.065018 3547.458496 145.101471 5547.825684 145.628555 3309.117188 146.105087 4362.99707 147.080597 5759.31543 147.116592 25427.523438 148.120743 7087.158691 149.096359 6235.477051 150.006989 80547.679688 150.058472 8464104.0 151.061966 72463.9375 152.056427 3576.343994 154.086411 4996.946289 155.070526 5758.123535 155.106567 22552.710938 156.110367 6663.132324 157.101379 4267.506348 157.122513 56553.402344 159.116898 32773.703125 160.075302 6688.541504 160.120987 6327.029297 161.05954 6240.45166 161.096176 15552.143555 161.132431 7490.459961 163.075409 4493.649902 164.045517 46389.683594 165.054642 4691.299316 167.10701 3788.402832 168.792984 4220.667969 172.033829 27627.792969 172.096909 3115690.0 173.100388 47288.316406 173.117752 20277.691406 173.132538 16432.873047 173.147415 4466.538574 174.055298 7657.533203 174.094818 419134.3125 174.12027 14358.261719 174.155701 6214.475586 174.659042 3719.266602 175.074738 3789.190918 175.111923 18517.970703 175.149094 4962.512207 177.091064 4407.29541 177.128021 4176.260742 179.10643 6569.397949 183.117508 4751.520508 184.134705 4412.508301 185.117325 5777.499512 185.133926 4071.356689 192.065674 4194.568848 192.102936 4214.098633 193.159729 6047.178711 201.127472 7748.333496 202.051453 11175.883789 202.086838 422451.21875 202.128113 9933.091797 203.072128 3890.361572 203.0905 6881.510742 203.107819 6295.041504 203.126877 4044.58252 219.138 15899.099609 219.174225 12458.237305 220.061356 25992.800781 220.075775 6708.680664 220.097183 110416.476562 220.140579 20447.761719 220.176392 6945.125977 221.080429 3764.845459 221.116241 23306.404297 END IONS BEGIN IONS TITLE=CCMSLIB00016339359 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C6:0 (delta mass:98.0729) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NCCc1ccccc1 INCHI=InChI=1S/C14H21NO/c1-2-3-5-10-14(16)15-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3,(H,15,16) INCHIAUX=LNMZIFQVUGGAAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339359 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339359 SCANS=954 75.389366 4491.655273 76.102188 4347.526855 77.039322 28046.855469 79.054726 186789.125 80.058289 8913.580078 81.034103 35481.734375 81.070465 128871.257812 83.049622 24785.617188 83.086006 33064.398438 85.029045 6807.271484 85.065361 29124.429688 88.075821 4936.903809 91.054504 100517.101562 91.373291 5985.927734 93.070282 214569.390625 94.073761 8670.199219 95.049622 113787.320312 95.08596 99949.976562 96.044685 10129.162109 96.089691 4937.945801 97.065186 29618.863281 99.080788 673025.75 100.084183 46996.085938 103.054535 103862.328125 105.070145 10368715.0 106.073395 1045595.125 107.049301 78659.398438 107.077271 20893.705078 107.085617 133292.015625 109.065201 34072.621094 109.101395 44136.675781 111.044022 18901.419922 111.081055 11660.746094 112.039314 40688.417969 113.096275 6611.200684 116.107117 188180.0 117.069939 25488.519531 117.11039 5888.946289 118.07312 6920.79248 119.049225 20230.464844 119.08567 114198.273438 120.080208 8145.455078 121.06456 43095.460938 121.101257 58407.9375 122.096497 7924201.0 123.044174 9972.848633 123.080986 58708.109375 123.099907 780363.5625 124.039337 208010.546875 129.069855 19222.451172 131.085068 37829.699219 133.064865 24537.666016 133.101044 79525.453125 135.08049 27830.244141 135.11705 22683.972656 136.075562 28651.154297 137.05954 7584.595215 137.095856 34738.253906 138.054901 10831.905273 142.122162 5610.875 143.085373 30222.666016 143.624863 7107.103516 145.101456 17726.28125 146.104355 5329.882812 146.268402 5014.22998 147.080261 23772.658203 147.116211 42419.925781 149.024063 5135.366699 149.096039 9636.685547 157.100998 29386.28125 159.104126 5759.335938 159.116318 35546.617188 161.095978 28447.300781 161.132156 92721.632812 163.03833 8728.464844 163.11171 6094.748047 165.09108 9190.805664 165.126923 5363.830078 175.029053 15923.219727 175.11171 48847.445312 175.14772 60200.957031 176.106613 29365.900391 177.089722 7263.728027 178.12233 8374.37207 179.142853 27397.105469 180.408981 7412.048828 185.096878 8508.033203 185.132324 51612.804688 193.157898 10284.956055 194.116928 48030.765625 199.063751 10730.172852 200.182541 5361.779785 201.09169 4947.376465 203.106415 22315.498047 203.143646 47165.363281 203.179565 10690.006836 204.101364 39597.988281 217.073761 9273.320312 219.138443 27801.433594 219.174377 23083.992188 220.169266 3386889.25 221.118729 53841.667969 221.152939 202160.59375 221.172684 603767.0625 221.189056 26999.279297 222.111984 123510.125 222.15242 24750.671875 222.183456 20959.136719 END IONS BEGIN IONS TITLE=CCMSLIB00016339360 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0237) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339360 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339360 SCANS=955 55.054695 1005.38623 57.07021 1628.569092 58.065598 22031.71875 70.065491 1021.853821 71.049377 946.802307 72.081078 8566.154297 73.028679 31001.179688 79.054268 1364.059448 81.070091 1591.122681 83.049248 1738.325562 83.085762 1197.58667 84.080513 854.081482 86.096291 1976.691895 87.044174 1143.822144 89.059753 16972.152344 90.976707 10996.018555 91.054245 8056.875977 93.069847 1822.565796 95.049202 4505.390137 95.085716 1338.220215 97.064819 1059.276123 99.044182 7948.25293 103.054459 1256.171265 105.033249 947.439636 105.070152 916.967957 107.048889 1401.386963 107.085403 1836.024292 108.044807 1118.759521 109.064621 1950.293091 110.340988 931.674927 111.08049 1505.073853 113.095787 1007.912109 117.069687 939.622742 119.049057 23925.429688 120.080727 175082.953125 121.064949 1465.279663 121.100845 1742.569214 123.080261 2288.986328 125.059029 1517.345581 126.054886 1208.087036 126.063553 1146.880371 131.048691 3535.661133 131.084747 1246.354736 133.063629 983.674988 133.085587 5270.473633 133.101074 1699.325684 134.09668 1295.711548 135.043533 6823.304199 135.080078 1832.747559 137.095993 1114.032349 139.038498 887.039795 139.074783 3754.414062 140.078644 939.066895 141.090485 4649.174316 143.032623 1048.353516 144.08078 3731.887451 145.101486 1733.082031 147.080246 1043.854736 149.023453 4085.63916 149.059479 5789.475586 149.096146 1197.286133 157.086594 1576.424072 158.972916 1115.906128 159.080246 993.718018 159.115524 1376.571533 161.096527 1634.720337 163.039017 6932.629395 163.075043 3742.30542 165.090668 2263.45874 166.086243 133949.8125 169.085953 1335.498657 176.10675 1008.39209 176.980057 1762.944214 177.05394 1562.709717 177.102219 40956.511719 178.04866 1172.300415 178.108032 1785.980225 178.122528 26040.642578 179.126694 3271.689453 185.081909 3905.521484 186.090027 11658.257812 187.095474 4183.331055 188.099045 1065.837402 191.057083 1004.657227 195.122803 3901.470703 199.996185 5132.914062 204.063354 9232.313477 205.085114 1231.936157 221.058624 20865.900391 221.078171 3338.35376 222.074768 5797.065918 222.112457 57377.527344 222.146042 1690.838745 223.057022 13260.708984 223.093399 4907.631348 223.111954 9288.878906 223.133072 1741.744141 225.043411 9519.732422 232.14006 1305.07251 234.926758 1138.015137 END IONS BEGIN IONS TITLE=CCMSLIB00016339361 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0253) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339361 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339361 SCANS=956 55.443085 12002.111328 57.033825 691480.625 57.563065 10384.782227 57.927235 10121.785156 58.883976 10243.962891 70.502792 12678.981445 91.054008 25666.626953 93.069748 21673.861328 97.0756 12524.681641 103.054184 72028.304688 107.048935 16398.013672 119.08551 13771.321289 120.080757 20247830.0 121.084351 95536.226562 121.100052 13281.957031 131.049026 263699.96875 139.923737 80076.679688 148.075043 13350.139648 149.059738 416758.875 161.132935 18165.962891 166.086243 8735573.0 166.206116 11944.288086 167.090271 17037.113281 176.106934 1067531.625 186.91774 13044.204102 187.177444 14276.374023 195.268753 14245.994141 204.102112 16275.058594 222.11261 59156.777344 END IONS BEGIN IONS TITLE=CCMSLIB00016339362 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0257) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339362 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339362 SCANS=957 76.040016 12565.863281 79.054756 2059.05835 81.070251 5269.55957 84.045067 1161.273438 84.081261 4437.487793 84.96019 1646.336548 86.096954 5882.3125 87.044662 4485.383789 89.060196 23310.878906 90.055603 1061.174316 91.054665 9755.098633 93.070305 6768.787109 95.060593 1360.949341 95.085968 5911.107422 97.896255 1066.863281 99.044128 1011.114563 101.323936 931.715881 102.948936 957.662415 103.0392 4859.31543 103.054276 2144.20752 103.075836 3925.848389 105.033539 2089.93042 105.070412 2007.289429 107.049438 43665.980469 107.085899 2368.031006 109.065514 1240.193359 109.10183 941.818176 114.0662 6925.530762 115.09993 1443.086426 117.054779 10986.157227 117.069572 1032.671509 118.041565 2107.266113 119.049408 30462.429688 120.080948 328657.71875 121.065094 13288.407227 121.073257 1044.943604 121.076263 1243.326294 121.08429 16080.165039 121.101608 1575.733521 127.099464 2391.282471 129.102386 1466.161377 130.086288 1075.494263 131.049637 7075.724609 132.958984 1075.593018 133.086136 8058.117188 134.060806 934.166077 135.044159 8319.882812 135.08049 1522.244263 136.07576 7862.870605 136.086075 3102.673584 137.96373 1010.603699 139.051331 1050.775635 143.660019 953.657837 144.125473 4384.120117 145.101151 966.704041 149.023209 1613.928101 149.059799 7789.731445 150.091354 1740.041748 152.059647 6908.55127 152.070038 1263.563354 155.974594 16502.214844 156.982666 4718.873047 159.191879 1026.06604 159.969162 1640.64209 161.064514 2130.33667 163.038788 11849.995117 163.075256 2034.657349 163.110672 1197.52124 165.054184 6531.415039 166.086151 208949.53125 167.090118 12964.927734 174.072342 14877.666016 174.572983 1560.779419 174.992691 1084.605713 176.980515 8141.088379 177.007309 1046.406128 177.10202 74695.296875 177.955841 9895.032227 178.086594 4126.758789 178.10553 6881.922363 178.122375 28943.642578 179.126205 3501.034912 181.98555 1075.89209 182.078354 1194.883545 182.903229 1031.694214 183.077454 1091.124512 194.991211 1052.764526 195.122269 5742.838867 198.937622 1100.252197 199.996445 8883.90332 200.917801 5096.144531 200.972137 17394.648438 204.099884 1665.401489 205.135468 1397.653564 206.066177 1796.431274 206.116974 1705.718628 212.382919 1199.744385 218.929077 1672.595947 222.112061 74275.578125 222.14827 9221.71582 223.059097 5878.596191 223.093445 10923.717773 223.113159 13610.767578 223.143616 16321.132812 224.050156 1684.83252 224.090332 3995.444092 224.125885 18368.601562 225.042542 8957.297852 227.022018 1774.08606 239.025406 1032.455322 END IONS BEGIN IONS TITLE=CCMSLIB00016339363 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0259) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339363 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339363 SCANS=958 79.204102 0.0 79.204773 0.0 79.205437 0.0 82.059166 0.0 82.059875 0.0 82.060577 0.0 82.065514 79263.523438 82.070381 0.0 82.071091 0.0 82.071793 0.0 83.045166 0.0 83.045883 0.0 83.0466 0.0 83.049469 2272.098145 83.05233 0.0 83.053047 0.0 83.053764 0.0 85.060196 0.0 85.060936 0.0 85.061684 0.0 85.065407 3459.737061 85.068993 0.0 85.06974 0.0 85.070488 0.0 94.058891 0.0 94.059753 0.0 94.060616 0.0 94.065811 28501.455078 94.071075 0.0 94.071938 0.0 94.072807 0.0 95.043526 0.0 95.044411 0.0 95.045288 0.0 95.049683 13503.481445 95.05407 0.0 95.054947 0.0 95.055832 0.0 96.039169 0.0 96.040062 0.0 96.040955 0.0 96.044525 3032.932129 96.048782 0.0 96.049675 0.0 96.050568 0.0 103.047142 0.0 103.048134 0.0 103.049126 0.0 103.054085 14757.644531 103.060242 0.0 103.061234 0.0 103.062225 0.0 105.026123 0.0 105.027145 0.0 105.028168 0.0 105.034286 24385.326172 105.040367 0.0 105.041389 0.0 105.042412 0.0 105.063858 0.0 105.06488 0.0 105.065903 0.0 105.069992 2285.678711 105.074066 0.0 105.075089 0.0 105.076111 0.0 107.042435 0.0 107.04348 0.0 107.044533 0.0 107.049789 4238.217285 107.055031 0.0 107.056084 0.0 107.057137 0.0 108.075119 0.0 108.076187 0.0 108.077255 0.0 108.081512 2714.124023 108.085808 0.0 108.086868 0.0 108.087936 0.0 110.048866 0.0 110.049965 0.0 110.051056 0.0 110.060913 92049.109375 110.069778 0.0 110.070869 0.0 110.071968 0.0 113.050323 0.0 113.051468 0.0 113.052605 0.0 113.060585 36905.847656 113.067238 0.0 113.068382 0.0 113.069519 0.0 119.041756 0.0 119.042992 0.0 119.04422 0.0 119.049149 2476.977051 119.054062 0.0 119.05529 0.0 119.056526 0.0 120.065926 0.0 120.067177 0.0 120.06842 0.0 120.080902 743506.875 120.093338 0.0 120.094582 0.0 120.095833 0.0 131.039169 0.0 131.040588 0.0 131.042007 0.0 131.049118 14408.947266 131.057663 0.0 131.059082 0.0 131.060516 0.0 131.076172 0.0 131.077591 0.0 131.07901 0.0 131.086136 3034.811523 131.091812 0.0 131.093231 0.0 131.094666 0.0 133.080307 0.0 133.081757 0.0 133.083221 0.0 133.089035 2281.817383 133.094849 0.0 133.096298 0.0 133.097763 0.0 136.066849 0.0 136.068344 0.0 136.069855 0.0 136.075882 2658.45459 136.081894 0.0 136.083405 0.0 136.0849 0.0 138.029953 0.0 138.031494 0.0 138.03302 0.0 138.034561 0.0 138.036102 0.0 138.037643 0.0 138.039185 0.0 138.040726 0.0 138.042252 0.0 138.043793 0.0 138.054596 213752.125 138.071411 0.0 138.072952 0.0 138.074493 0.0 148.096817 0.0 148.098526 0.0 148.100235 0.0 148.112198 114582.609375 148.126038 0.0 148.127747 0.0 148.129456 0.0 149.048615 0.0 149.050339 0.0 149.052063 0.0 149.058975 4598.893555 149.067612 0.0 149.069336 0.0 149.071075 0.0 163.099991 0.0 163.101959 0.0 163.103943 0.0 163.111847 2816.456299 163.123749 43428.597656 163.135559 0.0 163.137527 0.0 163.139511 0.0 164.058487 0.0 164.060486 0.0 164.062485 0.0 164.07045 3164.824707 164.078491 0.0 164.08049 0.0 164.082489 0.0 166.035599 0.0 166.037628 0.0 166.039658 0.0 166.049805 8766.820312 166.060059 0.0 166.062088 0.0 166.064117 0.0 166.070221 0.0 166.07225 0.0 166.07428 0.0 166.086456 23314.035156 166.098831 0.0 166.100861 0.0 166.10289 0.0 176.089798 0.0 176.09201 0.0 176.094223 0.0 176.107529 29432.466797 176.12056 0.0 176.122772 0.0 176.125 0.0 178.072098 0.0 178.074356 0.0 178.076614 0.0 178.085632 3812.065186 178.096893 0.0 178.099152 0.0 178.10141 0.0 178.105911 0.0 178.10817 0.0 178.110428 0.0 178.121704 4678.1875 178.133011 0.0 178.135269 0.0 178.137512 0.0 194.089096 0.0 194.09166 0.0 194.094223 0.0 194.11731 197632.140625 194.140503 0.0 194.143066 0.0 194.14563 0.0 199.047714 0.0 199.050369 0.0 199.05304 0.0 199.06369 2870.967041 199.074387 0.0 199.077042 0.0 199.079712 0.0 204.082535 0.0 204.085297 0.0 204.088074 0.0 204.101898 9786.395508 204.115723 0.0 204.1185 0.0 204.121262 0.0 204.165527 0.0 204.168289 0.0 204.171066 0.0 204.182129 4125.437988 204.195984 0.0 204.198746 0.0 204.201523 0.0 222.03952 0.0 222.042664 0.0 222.045792 0.0 222.05835 4363.345703 222.074051 0.0 222.077179 0.0 222.09288 4357.770508 222.111465 24237.880859 222.127426 0.0 222.130554 0.0 222.133698 0.0 222.136841 0.0 222.158829 34372.984375 222.17453 0.0 222.180817 3309.05957 222.196518 0.0 222.199661 0.0 222.202805 0.0 247.468262 0.0 247.471954 0.0 247.475647 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339364 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0259) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339364 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339364 SCANS=959 79.054375 1683.240845 81.730385 990.613464 82.376022 985.783447 83.085587 1382.291992 84.080841 8879.557617 84.959831 1998.533081 85.028481 1196.686279 86.096558 12490.263672 87.044197 866.964783 91.054214 12125.032227 93.069962 4604.264648 95.013123 3265.481934 95.049461 1188.573608 97.028847 1200.94751 98.975632 1935.434082 102.948074 1216.622681 103.054054 2161.901855 104.070724 935.454102 107.049194 1740.59729 110.070961 1554.806885 112.086746 1003.191772 113.957062 940.262146 113.963654 7931.094727 115.086624 1290.939087 116.986046 1307.4104 118.041504 1072.398071 119.049156 26206.916016 120.080795 257668.84375 121.064621 3703.608398 121.084206 10533.543945 128.790237 880.170532 129.102158 12242.654297 131.049271 5085.995605 131.974014 2310.105225 132.959061 1995.873901 133.84584 937.834106 134.99678 1005.60498 135.04393 9476.169922 137.964371 1586.928223 138.867218 996.200562 141.958344 7235.227539 144.102142 4235.740723 149.023193 1464.909546 149.059906 4557.691895 153.959 1361.929443 155.974808 30814.083984 156.982513 6210.144531 158.996872 4885.593262 159.945679 1498.331299 159.969299 4837.648926 161.127472 1618.075195 162.055038 1316.527466 163.038544 15174.969727 163.07547 2052.852783 164.042969 1238.276001 165.054718 4379.843262 166.086304 140788.703125 167.090088 7470.386719 170.092285 1481.242676 172.109604 3148.676758 172.951263 1291.024414 174.993408 6154.513184 176.981262 7172.55127 177.00737 4503.210449 177.102325 50360.097656 177.956451 14636.503906 178.107178 2178.53125 178.122482 27882.289062 179.126236 5781.518066 182.051865 1457.504517 191.057327 14727.797852 191.559128 1545.742798 193.132126 1012.380432 194.991669 1298.692871 197.102417 971.092773 199.996384 7015.92334 200.953827 1532.217651 200.972076 17522.619141 204.103531 1325.338257 205.098221 1259.70813 210.029022 1501.280396 222.112625 66241.9375 222.147873 3164.093994 223.112457 10233.749023 224.051178 1009.631958 224.111816 966.080566 224.129028 15816.116211 225.044464 2046.84082 240.85936 1100.824585 END IONS BEGIN IONS TITLE=CCMSLIB00016339365 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0259) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339365 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339365 SCANS=960 55.018154 1976.861816 55.05468 10804.495117 56.049801 6480.109863 56.965252 25141.957031 57.033882 3140.210449 57.070091 1828.140747 58.029007 3016.143799 58.06551 2719.751953 59.04958 2678.332275 60.044827 10224.489258 60.957901 4916.908203 62.048744 1609.512573 62.722832 1284.519165 67.054558 9284.982422 68.140221 1102.023438 69.033546 4958.449707 69.066383 1983.803467 69.070122 45372.417969 70.02874 1471.524902 70.065369 25402.802734 70.979561 1119.929688 71.049248 6424.736816 71.085526 2378.088867 72.044594 19854.558594 72.080963 23230.203125 73.028557 3181.239502 73.04789 1655.018677 73.052353 1204.442993 73.064957 2325.956055 74.023735 1639.787231 74.060135 7477.92334 79.054184 2314.608887 80.049286 2194.450439 81.033554 42354.5625 81.069847 7329.336914 82.036987 1849.225708 82.065155 10299.15625 83.049179 9259.675781 84.044304 7760.553711 84.080818 23217.382812 84.959587 8215.874023 85.02832 2600.372314 85.064728 7025.005371 86.059967 7286.240723 86.096359 16635.970703 87.044067 15770.436523 89.059517 2294.474854 90.054794 17565.529297 91.053696 12260.975586 91.05851 4776.52832 92.058716 1501.589355 93.069504 7046.43457 94.028419 1811.861572 94.065155 6161.731445 95.049057 20945.876953 95.059807 1509.447021 95.085022 3002.368408 96.044167 5314.469238 96.052467 1148.357422 97.028427 1438.415894 97.064667 10369.402344 98.023453 1412.832275 98.059738 2538.688232 98.975113 5962.751465 99.043808 15027.938477 99.080162 1446.278564 100.039352 1870.198608 100.075714 14257.972656 101.059792 10551.667969 102.05468 5934.239746 103.038589 4854.401855 103.05397 8636.723633 103.075653 1318.886841 104.030594 2160.472168 105.069771 6942.97998 106.064346 2140.003174 107.000519 5878.029297 107.048912 11296.246094 107.085258 5202.725098 107.399994 1337.321167 108.043938 6307.947266 108.080681 5491.579102 109.028427 3008.076416 109.052185 1386.47644 109.064629 2144.27417 109.101013 2043.087646 110.059959 16405.578125 110.071312 1896.153198 110.096252 1631.946899 111.044067 11644.404297 111.080238 1696.258179 111.091965 1246.255859 112.047371 1827.85144 112.075615 1733.710205 112.990822 1299.733765 113.035522 1909.979858 113.059639 2740.805176 114.06572 1417.821045 114.091019 6571.620117 115.075607 14142.15332 116.070526 10915.410156 116.985466 2721.69458 117.037262 2004.368042 117.056252 2119.828369 117.069656 7200.316895 118.027855 2812.969727 118.064987 26097.652344 119.001114 1600.612549 119.073067 25252.654297 119.085365 2015.468262 119.52301 5848.775879 120.024162 1513.34021 120.080711 317650.4375 121.028755 1649.057495 121.039581 1432.332031 121.06459 8635.77832 121.088448 6053.925781 121.101357 2045.855957 122.059799 8311.219727 122.096397 10948.060547 123.044304 2509.42334 123.080833 2667.130859 123.091499 4659.98291 124.039215 5464.270508 124.075798 2419.487305 125.059669 2768.642578 125.079002 1743.52356 126.043732 2974.827637 126.054779 5633.05127 126.090996 2635.137695 127.050446 1805.022339 128.070587 1308.265991 128.106522 1962.179565 128.528168 5475.337891 129.069824 4964.044434 129.101761 4927.458984 130.050125 1703.760498 130.064865 15088.714844 130.086548 5519.126953 131.00174 2075.372559 131.049103 7851.609375 131.058624 2124.720703 131.068634 1333.162598 131.085388 5518.17627 132.044113 3193.693115 132.080704 5585.291016 132.101929 2082.873535 133.017838 1555.575928 133.064621 2771.688965 133.086441 2424.381592 134.06015 7323.441895 134.070114 1926.85791 134.096527 16454.783203 134.105759 2058.330078 134.996201 1226.115112 135.055115 1558.425659 135.079865 1478.946533 135.103851 3128.512451 136.038162 1808.941162 136.075806 11616.527344 137.045685 18645.767578 137.05687 2739.643799 137.106949 16758.613281 138.055374 15057.31543 138.06517 2861.082764 139.049896 22165.322266 140.070297 4806.374023 141.048035 2562.546631 141.091125 2027.520874 141.51799 5041.84375 142.085815 1465.646851 143.072968 7676.381836 144.080276 2350.267334 146.059372 10132.166992 146.99585 1494.819946 148.038635 1443.812134 148.075348 14349.132812 148.111862 13748.551758 149.012085 1724.813843 149.024094 2231.334961 149.060287 2020.384155 149.070953 1575.692627 149.082169 1616.124023 149.096024 2324.348877 149.107162 2365.789795 149.532639 1641.060669 150.043488 2197.820068 150.054169 4709.164062 150.09079 5415.133301 151.031906 1254.446655 151.123108 1544.01709 152.070282 6615.236328 152.108185 1815.802002 153.040924 7853.658203 155.019775 1551.571167 157.076279 2181.406982 158.059143 11727.634766 158.082626 3548.910645 158.096375 101096.710938 159.06488 1709.453735 159.080505 2445.444336 159.101593 3594.831787 160.031219 6246.317871 160.075287 4990.972656 161.059677 1715.817993 161.070953 1669.031616 162.054504 6522.970215 162.067276 1468.283569 162.091278 10979.023438 163.061066 1471.15686 163.074966 1689.470581 163.087128 1477.19812 164.070572 65390.421875 164.107162 1840.247559 165.546371 1738.158447 166.086197 2739.667725 170.056137 2849.260498 171.032974 5087.21875 172.03717 1649.980347 173.029556 1265.478149 173.048508 5305.635742 174.985214 1877.292969 175.026611 9643.451172 175.063583 2693.661377 175.086212 27661.074219 175.099014 1791.195679 175.135223 1786.346191 176.071579 36526.070312 176.106812 513418.46875 176.980652 11808.492188 177.066223 9579.893555 177.111938 25880.080078 177.137512 2114.785645 178.084625 10114.114258 178.09787 6494.47998 178.122345 4464.851562 179.08223 1801.441284 179.117737 1778.820312 180.064651 2009.369263 180.10112 2419.18457 181.071777 66116.453125 181.133667 2421.453369 182.077988 2499.866455 185.099976 5903.559082 186.05748 2171.599854 186.075958 8069.496582 186.090805 3047.836426 187.02771 4812.026855 189.043045 15579.744141 189.058701 2149.803711 193.035522 14132.976562 194.039795 5577.62207 194.080414 9345.180664 194.117828 14155.783203 194.137634 1815.990967 195.086563 1366.40271 195.149933 5239.837891 198.968964 9626.717773 199.027679 19218.244141 199.063431 1822.288696 199.996643 11874.210938 203.022644 2903.045166 203.056564 5930.927246 203.081757 7287.803223 203.115417 9169.148438 203.147781 8626.881836 203.997437 2104.259521 204.064468 24803.392578 204.085083 5976.804688 204.101059 36081.078125 205.072571 11104.347656 205.097214 9642.324219 207.053314 2205.231689 211.047775 2678.148193 214.078812 2378.044678 216.979858 1931.885132 217.038406 25865.691406 217.05687 2546.1875 221.034439 1830.275391 221.060486 2285.651123 221.094086 33199.117188 221.129883 99268.28125 221.165512 25203.699219 221.985916 1432.459717 222.007523 3008.304443 222.056915 3875.076416 222.075607 149136.875 222.111053 246147.984375 222.147232 182870.34375 222.195969 2812.483887 223.058228 11469.670898 223.080032 14957.375977 223.10907 57427.570312 223.143845 197360.6875 227.397339 1464.535278 231.054932 1429.355225 END IONS BEGIN IONS TITLE=CCMSLIB00016339366 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.026) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339366 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339366 SCANS=961 51.100452 1841.868652 55.054688 56179.78125 56.965233 46127.550781 57.033936 159806.859375 57.070339 3045.650635 57.655327 1805.410522 58.053001 16913.142578 58.065563 71509.8125 59.049522 9482.754883 60.115883 1963.121948 67.05452 14764.069336 69.070198 24633.703125 70.06546 4556.923828 71.049377 2893.641602 72.080978 3826.523682 73.028702 4155.168457 74.096687 3259.075195 77.039116 2493.625488 79.054314 9635.907227 81.070053 13200.251953 82.065186 2644.026367 83.049187 20123.964844 83.085968 2725.18335 84.080841 22724.791016 84.959686 4885.898926 85.028168 2971.244873 85.064659 3262.820312 86.09655 36439.226562 87.044327 2808.119141 89.060005 3074.929443 90.846313 2858.82251 91.054222 92442.242188 93.069626 23424.115234 94.06498 4951.908691 94.073288 2018.314087 95.049072 9552.869141 95.085709 16886.173828 98.975197 20338.394531 101.059692 88200.75 103.054024 50129.253906 104.070541 63081.144531 105.06974 4737.883301 106.065735 2286.0354 107.049164 21756.269531 107.073235 2431.84375 107.085579 9835.581055 109.064415 2474.0271 109.10125 9093.988281 110.060074 4161.586426 110.096184 4254.983398 110.975365 2653.391357 113.059738 2720.731445 114.032906 4388.422363 116.070007 3033.291992 116.985764 14414.987305 119.085396 9337.706055 120.08075 5714166.0 121.065247 8614.84082 121.084106 266790.34375 122.096397 139203.15625 123.03833 3340.080322 123.099762 4043.226807 123.560051 3783.680908 127.122993 13893.776367 128.985611 4973.023438 129.038071 3243.40332 129.102234 19215.787109 129.559647 3964.391357 130.065079 50932.960938 131.049103 81809.007812 131.068085 2995.547363 131.085358 3880.779785 132.052185 3457.839844 132.080612 2554.654785 133.087631 3078.632324 133.100418 3638.717285 134.096268 20189.773438 134.996384 3570.036865 135.079834 3211.030029 138.054611 9465.272461 146.996277 5088.857422 147.080246 4206.433594 148.075439 8896.354492 148.111954 143006.5625 148.585602 3123.405273 149.012207 4666.223145 149.059708 93015.414062 149.115311 24556.181641 150.063034 3611.245361 151.050873 3427.62915 157.59108 25746.902344 158.996796 3252.253174 159.117157 4827.577637 160.112122 32947.039062 161.13269 11183.03418 165.090866 2622.909668 166.086288 1980207.25 166.596832 4952.297852 167.089844 112302.554688 167.104263 3740.746094 170.059464 3324.58667 171.588882 17062.886719 174.98439 31961.748047 175.027557 4685.556641 175.984741 5434.785645 176.070786 12822.345703 176.106934 312998.40625 176.980774 44234.710938 177.110016 21855.470703 178.054092 8097.37793 179.064667 9274.250977 180.593735 29664.486328 181.120468 3354.137939 183.084518 3243.519287 186.072067 9404.946289 188.069427 2543.625977 191.06958 3875.428955 192.08963 4108.737305 194.117401 9135.063477 194.990662 5111.381836 195.185684 3044.063721 198.001053 10267.833008 198.98378 2699.494629 199.000717 9007.533203 199.064651 8734.395508 199.99649 40791.171875 201.095886 5322.041504 202.084671 2423.808594 204.102737 19037.527344 204.138153 28691.867188 221.129715 3964.999268 222.043106 19126.251953 222.112732 42712.578125 222.1483 94185.054688 222.182785 3278.565674 223.129715 26195.162109 223.180206 14094.287109 232.026901 4858.013184 240.055405 3370.758789 241.109558 2393.503418 241.672592 2431.019043 242.069244 3443.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016339367 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.026) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339367 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339367 SCANS=962 51.095463 1045.036987 52.833084 942.814697 56.965336 2246.83252 57.033928 28035.09375 59.684727 956.89856 63.0849 945.727478 63.243607 1226.754761 67.054428 1494.381958 69.070129 1923.603027 73.028618 37907.617188 73.03241 2235.785156 74.096184 1157.516602 79.054497 1365.389526 81.070045 4587.384277 84.652878 1146.765991 85.065002 1215.415405 86.096344 2669.669678 87.043892 1427.979492 89.059662 20646.451172 90.055016 12139.112305 90.843872 2199.83252 91.054092 8776.210938 93.069611 4152.181641 95.048843 2008.495605 95.085541 2273.452393 97.064819 1402.978394 103.054031 10047.959961 105.0336 5355.984863 105.069862 18204.835938 106.065567 1802.910522 107.048912 4769.223145 107.070419 1323.813721 107.085434 4591.883301 113.059509 1688.838867 115.053879 1097.077515 117.069725 10761.351562 118.065102 11858.96875 119.049141 1561.415405 119.085617 2781.348389 120.08075 1039547.3125 121.064728 7211.598633 121.076302 2129.038818 121.084145 37588.007812 121.10112 1259.189941 125.095978 2265.073486 126.054565 1413.089844 130.064331 1820.43103 131.049316 14709.613281 131.085403 7186.300293 132.080414 1843.237061 133.064499 1789.183838 133.086014 8634.069336 133.101089 2280.980225 135.080368 2252.67749 138.054474 4707.598145 143.085342 1513.712036 145.064758 6702.713867 145.100662 5304.674316 147.08078 1916.591919 148.075439 7339.383301 149.059708 17878.941406 159.080658 27630.246094 159.116592 6739.487793 161.09613 5667.967773 161.132599 2161.536377 162.054718 4863.503906 162.090988 11064.833008 163.075012 4539.051758 163.111649 4844.085938 166.086227 366893.75 167.089661 15382.750977 175.027313 1914.281494 175.111557 2135.481201 176.106735 59312.816406 177.042404 1422.028442 177.091217 5402.105469 177.110886 1747.343872 177.126801 6838.79248 180.101639 5664.05957 187.074921 8425.634766 187.111435 4775.182617 190.682434 1176.194702 195.122345 2840.340088 204.102158 2695.436035 204.139557 1742.756104 205.085648 1983.464355 205.12207 6633.712402 221.164841 1915.142456 221.991211 1372.744385 222.043228 1403.505005 222.07576 2727.128906 222.111816 23905.189453 222.14827 4568.230957 223.145096 4069.708496 240.053772 1154.157837 END IONS BEGIN IONS TITLE=CCMSLIB00016339368 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.026) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339368 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339368 SCANS=963 55.054855 1827.378662 56.050117 2170.729248 56.965294 9299.643555 58.065586 28153.84375 58.068153 1477.953613 59.073559 1666.225586 59.254654 729.76593 60.044998 2246.523438 60.081356 1192.809204 61.010963 850.954773 61.758938 707.956299 67.054733 856.352478 69.070351 4203.001953 70.065422 10190.725586 71.049522 1394.807739 72.081177 5841.009766 73.028557 816.297852 74.06057 981.877869 81.07019 1915.733276 84.044746 1821.059448 84.080956 15929.287109 84.959801 15019.77832 86.096458 10994.852539 87.044075 4420.018066 90.9767 1975.898438 91.054314 10979.481445 93.07003 1454.35437 95.049133 1412.560791 95.085434 1494.66333 96.080353 1057.884399 102.970055 1116.237305 103.054359 1589.941895 105.070076 1744.786133 106.064919 1140.091064 107.049263 4245.714355 107.086075 1227.157715 108.044365 2272.72168 109.028557 4982.661133 110.071449 1333.723755 114.066154 946.324585 116.070663 3799.583984 117.069885 1151.742676 117.253593 908.484436 118.041252 1342.360229 119.049194 26551.248047 119.084915 1213.824585 120.080742 251333.015625 120.980667 1236.311279 121.064583 1663.80542 121.101494 1997.123047 123.080353 981.187805 124.039536 1535.784912 126.055084 1856.055908 128.070129 953.197021 129.101944 4416.183594 130.086594 1930.067017 131.04921 5621.480469 133.065079 1785.944824 134.059921 7263.830078 135.043961 8407.741211 136.075455 1236.950195 138.054138 1095.356323 139.112076 1126.194336 144.080505 6237.587891 146.063202 10338.919922 147.032944 4915.723145 148.075607 2263.979248 149.060104 7354.331055 151.124527 1208.223511 158.060196 2036.653687 159.081131 1348.647461 161.059891 1983.312622 162.054855 1275.280518 162.091599 1246.255371 163.038544 10943.616211 163.075439 1380.384399 166.086273 162401.734375 175.027679 6787.150879 175.086777 1586.390259 176.070251 8910.963867 176.106186 1559.922485 176.980576 1467.377197 177.018646 2335.189209 177.053223 1240.940918 177.102203 53831.71875 178.050247 1721.474365 178.122482 27602.580078 179.125717 1691.801758 190.092957 1074.616943 193.0383 5322.457031 194.081177 9286.18457 197.05481 1543.369629 199.997375 1343.796509 203.022369 1506.373657 204.063431 5247.581543 205.012405 2041.872925 205.053375 926.771423 205.07164 9312.003906 205.09787 1721.93689 211.048508 1579.619507 221.032684 7268.918457 221.092026 5415.896484 221.12851 9975.373047 221.163589 1415.098267 222.075073 14422.922852 222.112091 62440.785156 222.147537 1726.208984 223.022995 1779.994995 223.059464 6202.123535 223.110352 13608.037109 223.143143 28971.996094 223.17807 1213.846313 END IONS BEGIN IONS TITLE=CCMSLIB00016339369 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0261) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339369 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339369 SCANS=964 50.260719 921.5979 52.914001 852.21582 55.054653 1442.100586 56.049866 1597.95752 58.065594 6906.383301 60.044739 9426.816406 60.055988 1017.632141 60.081142 1389.436523 60.923691 1093.653198 68.049553 1060.645874 69.070038 6716.169434 70.065414 25295.542969 71.11969 1315.876221 72.081001 20501.808594 74.060234 4627.288086 74.152626 1209.846924 76.039459 1464.104004 79.054474 2658.523682 82.472099 1123.970581 84.044556 10797.474609 84.080818 32831.164062 86.096405 55720.582031 87.055244 1464.701294 87.099564 1726.41394 91.054321 6123.18457 93.069839 11498.919922 96.044312 1087.825073 98.060371 1991.466797 101.107513 1218.397705 103.053658 7869.133301 107.049057 4558.45752 107.085457 17467.964844 107.482277 1044.580078 110.071342 12472.4375 114.948181 1343.077271 119.049278 7292.083496 120.080864 1157776.375 121.065216 1698.259644 121.07756 2168.502197 121.084229 51921.582031 121.101295 20135.341797 126.022064 1647.911499 126.055229 16890.455078 129.102234 22263.832031 130.065216 1947.7854 130.086517 13935.930664 131.049347 20143.431641 136.076126 1659.429443 137.04599 24396.796875 137.964462 1970.713501 138.056091 12305.130859 141.101929 1337.790649 143.117981 1412.39624 144.065628 2658.950684 146.06395 13110.273438 147.112793 17865.587891 148.076157 2149.560791 149.059891 20721.054688 149.096252 5761.669922 149.10759 1862.525391 150.063843 1225.475098 155.974686 20602.763672 156.982437 4995.175781 157.133911 4863.10791 158.059631 2513.269775 158.093643 1281.478271 159.113022 5638.583984 163.038742 9377.255859 165.054367 1532.068848 166.086243 676028.5 167.089722 41405.355469 167.566757 1098.716675 168.065216 2089.215088 170.059891 2020.946899 172.560074 1234.019165 173.128784 10043.762695 174.992874 2000.621338 175.087128 6468.959961 175.119308 2691.302979 176.091995 3523.748779 176.107346 5260.975586 177.102264 244350.375 177.955872 11568.036133 178.091354 1123.108398 178.105652 13769.908203 178.122711 10931.996094 182.962448 1474.178101 186.076202 4371.817871 193.887405 1135.249634 200.972473 16695.587891 205.096909 6465.400391 222.112579 19389.875 222.147476 1490.527832 223.10759 34326.164062 223.143448 2043.052979 224.051254 1360.733765 224.108902 1865.65564 224.128357 9185.904297 225.040436 1436.821655 244.165344 2082.564453 244.652039 1522.267822 END IONS BEGIN IONS TITLE=CCMSLIB00016339370 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0261) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339370 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339370 SCANS=965 55.018394 1466.899536 55.054939 1360.276978 56.050106 3833.583252 56.965401 1237.683594 57.034351 1051.700562 57.070557 1078.502686 58.065662 27023.087891 59.061207 843.476562 59.073532 969.661072 59.272789 858.129517 60.044991 2014.583618 60.056854 1028.489136 67.054718 1032.43689 68.04998 1477.556763 69.070312 4073.979492 70.06543 15771.932617 71.049606 1752.322144 72.081078 11063.862305 75.085403 842.141663 76.021912 1050.686646 80.049606 1024.605103 81.033577 1131.135742 81.442841 829.751831 82.065445 1066.332153 83.049446 1141.708984 84.044617 5244.776367 84.08091 25636.125 86.096626 14153.09668 87.044098 7690.966309 90.976646 3460.273682 91.053947 8931.076172 91.329285 949.143066 93.070068 1414.704224 93.772491 908.476257 95.04892 2001.858887 98.060715 1189.281128 100.075775 1676.188232 103.054512 1560.828857 105.070045 1992.079834 106.578712 876.622192 107.049255 2131.934326 107.085968 1358.005859 108.044563 5357.317383 109.028358 7273.628418 109.052292 1427.713135 109.101181 931.005798 110.060234 1550.418457 110.07077 975.746582 110.096733 987.849915 111.043961 1417.911377 111.601952 1110.03894 114.066422 1368.605347 115.039253 1120.860474 116.070534 4590.182617 119.04924 23634.570312 119.084877 1007.279297 119.801346 1044.967285 120.080818 218817.640625 121.064919 3770.957031 121.100967 1291.515015 122.096268 1125.933228 124.039406 1054.919189 125.07093 1542.545776 126.055046 2392.85083 129.102325 10734.691406 130.065552 1210.513794 130.086304 1811.883789 131.049591 4551.475098 133.064758 1849.376221 134.060211 7623.499023 135.043961 5841.05957 135.054153 1373.01001 136.048248 1084.758301 136.07576 3461.989014 137.046082 8236.208984 137.107132 5090.484375 138.054626 1418.767456 138.398331 977.549011 144.048019 1197.575073 144.080841 7864.148926 146.063461 207139.15625 147.112762 1449.241699 148.075912 6275.276367 149.06012 6782.114258 150.091263 2144.477051 152.814346 1031.973755 158.060028 3862.912354 159.115295 1010.40155 160.075226 1481.142456 161.059677 1821.437622 161.096283 1206.192139 162.054657 1753.606323 163.010452 1133.7677 163.039017 12601.457031 163.074707 1909.064453 163.086731 3447.34375 165.089722 1102.183838 166.086365 132667.828125 170.060318 1005.169373 176.070175 9763.839844 176.107086 2399.005615 177.054123 1436.108154 177.102341 50051.246094 178.03569 1390.080444 178.12233 25661.867188 179.126511 1538.910034 194.080612 11077.038086 203.081055 1120.829712 204.063416 4763.245117 204.102203 1612.142578 205.014221 1181.967651 205.049301 935.842529 205.070923 6636.94043 205.134445 1340.233398 206.130188 1399.334961 208.046326 2081.29248 221.092606 9331.740234 221.12796 17394.873047 221.164154 1747.196899 222.075394 13445.449219 222.112137 60777.917969 222.128265 2469.299072 222.148956 7191.976562 223.023407 4640.637207 223.057739 1421.441528 223.089951 7383.013672 223.112457 11635.123047 223.142502 43944.152344 223.180695 2929.299072 232.386429 1099.818726 END IONS BEGIN IONS TITLE=CCMSLIB00016339371 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0261) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339371 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339371 SCANS=966 60.444927 769.191711 60.628323 843.945557 67.282784 839.703247 71.221474 811.187195 95.965157 910.758118 110.095306 973.102661 120.080811 45250.339844 121.083832 1218.664307 149.059479 1740.894287 166.086395 14237.583984 176.107788 1023.663391 176.364792 997.474609 176.980545 1763.900391 199.996445 4175.165039 222.11261 1565.662109 222.148514 1119.265015 223.130951 2219.397461 END IONS BEGIN IONS TITLE=CCMSLIB00016339372 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0261) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339372 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339372 SCANS=967 51.462269 931.794861 52.58065 972.710266 53.355488 1135.32666 55.018295 1596.207031 55.054768 7959.441895 56.006718 1053.443848 56.049911 5063.026855 56.96516 13923.102539 57.033916 59458.269531 57.070244 2709.331543 58.065434 2388.979004 60.044907 2672.065674 60.056038 6377.410645 61.762745 1101.415771 63.942829 1272.865967 65.009659 1301.038818 66.791626 1134.393066 67.054642 7922.438965 69.033646 4633.031738 69.070122 29983.158203 70.065384 70724.304688 71.049561 1745.835938 72.044655 6066.405273 72.081017 20186.0 73.028717 7108.591309 78.10376 1403.618652 79.05423 3146.93457 81.033371 1351.586792 81.070053 6680.809082 82.065163 3255.056885 84.044434 3104.127197 84.080833 72073.570312 84.959763 1871.431885 85.028381 6947.538574 85.064911 1536.287109 85.083977 2903.896973 86.096436 123582.796875 86.131119 1631.86145 87.044083 1437.839478 87.099846 6457.352051 89.0597 11970.084961 90.841949 1313.977783 90.847 6168.462402 91.054108 11407.833984 93.06971 7849.646973 94.065025 2739.048096 95.048935 5202.174316 95.060379 1258.629517 95.085266 5411.165527 96.081039 2839.208008 97.028473 2474.404297 97.064514 1632.460083 98.060043 1840.763062 98.096596 7020.022461 98.975037 1857.560181 99.044006 1564.191162 100.075386 2216.106445 100.112289 1926.653442 103.054092 14710.829102 104.07058 1785.867676 105.069801 16171.412109 107.049187 8784.429688 107.085602 2889.265869 108.081421 1400.558594 109.064713 1771.089478 109.101265 5766.855957 110.059807 7262.794922 110.071304 16466.615234 110.096329 10201.009766 111.080818 1837.762085 112.086662 5143.800293 112.111847 6916.791016 113.059319 1595.195435 113.106743 1487.173096 114.091713 2203.657715 114.102531 6655.835938 116.070541 41569.773438 116.078331 2298.114746 116.986633 1633.516357 119.085258 1591.420654 120.080734 2061896.5 120.805481 1287.139282 121.064667 7656.794922 121.084114 85310.632812 121.101242 3111.417725 122.096336 1413.937988 122.574173 1722.375488 124.075569 7706.690918 125.083611 2849.265381 126.091476 2329.269043 128.106888 15215.961914 129.10202 16855.746094 129.523453 1487.667725 130.06488 4948.467285 130.086212 2150.749023 131.049164 27919.597656 131.085419 2338.822021 132.101868 2326.369873 133.08757 2594.180908 134.096817 2322.178711 135.080399 1514.351685 138.055084 2866.803467 138.102264 2493.444336 138.963287 1369.030518 139.596817 6141.618652 141.102066 11567.614258 142.589401 1233.535034 147.115402 1478.978516 148.075409 2906.020264 148.111908 124942.53125 149.048553 1758.37561 149.059814 32162.28125 149.071579 1515.887939 149.115692 20900.705078 150.062286 1682.796387 154.122635 1455.807617 156.077698 4926.285156 156.625854 8970.152344 158.09375 5653.618652 159.116776 1854.709595 161.132828 2105.533447 163.613083 2515.014404 165.090042 2349.233643 166.086258 723049.0625 167.089966 32320.882812 170.117294 11867.206055 173.091202 1690.572144 174.985001 31513.886719 175.119019 24169.605469 175.984421 8137.370605 176.106918 116933.203125 176.980499 41082.785156 177.110413 6913.046875 178.053452 2761.339355 181.121964 12411.061523 190.050125 1704.619995 194.117584 5014.52832 194.991043 6098.340332 195.149185 2192.554688 197.984787 1361.172119 198.001053 8256.232422 199.064865 2247.748047 199.99646 38973.828125 201.096344 1664.191772 204.10202 10101.141602 204.137329 2869.671631 205.582825 1769.433472 212.64946 2694.391113 213.14946 1728.232422 215.138809 21316.369141 221.112137 9175.147461 221.165771 2564.740967 221.200668 2014.334717 221.656799 2115.230713 222.043015 7108.606445 222.111816 17926.085938 222.150375 6709.580566 222.184875 3095.428467 223.130493 29841.275391 223.179962 2146.764893 226.180237 19256.820312 227.183197 2218.892578 232.166199 1535.741943 237.097046 1594.705078 240.053558 2155.529785 240.196335 5263.456543 END IONS BEGIN IONS TITLE=CCMSLIB00016339373 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0261) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339373 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339373 SCANS=968 57.033947 2276.541748 120.080742 78423.1875 121.084618 1864.147217 166.086197 32041.164062 176.107132 5405.474609 176.980957 1589.825317 198.977692 1073.910034 199.996109 4777.453125 221.078094 1056.026489 222.113037 1485.012695 222.148697 1921.23584 222.185028 1387.453735 END IONS BEGIN IONS TITLE=CCMSLIB00016339374 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339374 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339374 SCANS=969 51.628269 987.267517 54.991917 971.956116 55.01836 1151.655273 55.054886 5097.598145 56.965221 21100.615234 57.033951 46298.847656 58.065662 2364.479004 59.049755 5454.140625 60.056206 6509.498047 61.595181 1236.516724 67.054733 2838.502686 69.070068 1852.443237 70.065384 27165.5625 70.068649 1475.735596 71.049591 2300.592041 71.085602 1049.099243 72.081184 1679.932739 73.028717 5134.92627 74.096695 1458.833008 75.93692 1309.991089 77.038864 1301.100952 79.054237 10877.064453 80.049675 6297.38623 81.033707 2747.411133 81.069977 5251.146973 83.04953 1583.373657 83.085686 2225.933594 84.080917 1777.712036 85.065063 1271.63269 86.06028 1225.155151 86.096519 71966.203125 87.044144 2445.685303 87.099991 5380.117676 89.059814 2668.662842 91.05426 12484.305664 93.069763 12886.444336 94.06517 18842.214844 95.049126 7586.39209 95.085297 9353.458008 97.064934 1331.136475 101.059769 2700.700195 103.054443 13126.548828 104.323311 1190.581055 105.069954 10490.142578 106.065239 5356.884277 107.049484 9260.356445 107.085564 6159.04541 108.080849 1660.363037 109.064743 1943.617676 109.101257 2673.050293 111.043625 1377.282471 112.087112 7150.825195 115.086502 2080.561279 117.069832 5731.955078 118.06546 1708.415039 119.070534 2650.044678 119.085541 6425.67041 120.080803 1494946.125 121.064896 6842.432129 121.08419 60120.59375 121.101036 2634.287109 123.08046 2461.864014 123.11689 2144.718262 125.095886 1813.332397 125.358047 1179.168213 128.106949 18219.691406 130.06514 1975.021362 131.049164 22350.445312 131.085495 5953.40332 133.06488 1918.580078 133.101089 6863.026855 134.096527 1844.700928 135.081223 1950.78186 135.091522 2287.53418 135.116119 2149.379639 136.076141 1238.775391 139.112137 1172.971802 143.085709 1673.653076 144.3022 1444.618774 145.065201 1865.70459 145.100952 4881.135254 146.060013 6270.987305 147.07991 1859.430664 147.11702 1709.84729 148.07576 2408.333496 149.059906 22855.900391 149.096436 1682.914062 157.01619 9014.543945 159.079987 2315.442139 159.116898 7278.982422 161.09581 5283.316406 161.132553 9894.97168 162.054886 2301.494141 162.101044 1365.715454 163.037704 1351.761963 163.075409 17091.306641 163.111313 4635.259277 163.12326 1736.786133 163.148575 1967.884277 166.086334 524282.65625 167.089859 22235.880859 175.027649 56517.992188 175.087296 1570.428345 175.119537 12317.814453 175.164505 1734.726562 176.031372 14228.899414 176.10704 82122.570312 176.143372 44448.132812 177.109879 5454.04834 177.125778 1717.44751 180.102219 1211.948975 185.132156 1550.596069 187.11145 1591.514771 189.161499 2687.484131 189.664474 1501.631714 193.038132 21719.300781 194.042053 6236.937012 198.04364 1558.284912 199.044785 1309.013184 199.063263 1829.563232 200.071289 1528.623657 204.101898 4781.802734 204.138519 17415.441406 205.085327 2467.094727 205.120682 1276.819214 217.073624 1771.725464 221.071487 2547.088867 221.164673 7720.51123 222.021378 5436.620117 222.074875 8131.418457 222.098557 5480.159668 222.11438 4174.222168 222.148605 112094.835938 222.184921 6516.975586 223.151886 4596.02832 223.179916 6969.828125 228.169144 1504.323853 229.154434 2638.082764 244.651901 1984.991821 END IONS BEGIN IONS TITLE=CCMSLIB00016339375 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339375 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339375 SCANS=970 55.054695 5972.881836 56.965252 60126.734375 57.033955 411475.8125 58.03727 5324.343262 58.041649 5651.931641 61.447239 3825.010986 67.054611 4028.249756 67.683907 3699.355713 70.065521 5818.598633 71.049583 3968.416748 73.028648 20419.181641 73.649292 4221.041504 77.03875 8543.672852 79.05455 17296.050781 80.548866 4060.233643 81.069916 18565.158203 84.081039 5810.612305 84.959755 8954.225586 86.096474 6065.402344 89.059799 29875.322266 91.054146 30285.054688 93.069939 21707.611328 95.049118 8021.57666 95.085396 10050.866211 103.054039 113907.75 107.048927 41863.101562 107.085472 7285.691406 109.101089 9414.640625 119.073135 6004.785645 120.08078 13912192.0 121.08416 568888.375 124.075668 4316.083008 131.049149 211154.0 132.05246 9750.015625 139.051575 5998.554199 143.053879 5509.176758 148.075836 17147.509766 149.059814 209320.046875 150.062973 7049.981445 155.072159 4996.356934 166.086349 4885890.5 167.089752 228764.671875 174.080475 9325.021484 174.985031 24311.486328 176.107025 772436.9375 176.981064 58361.070312 177.11026 46449.726562 178.053741 34470.65625 183.085922 23296.660156 192.091156 10145.075195 192.591904 7743.546875 196.063889 5431.435059 198.00087 21071.123047 199.996292 38451.070312 201.095749 43052.003906 204.101273 25619.875 210.099747 5710.318359 222.044418 54097.8125 222.11261 68533.28125 222.184967 9198.185547 240.055664 20851.142578 END IONS BEGIN IONS TITLE=CCMSLIB00016339376 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339376 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339376 SCANS=971 51.1525 1717.572754 55.018909 2522.499756 55.055222 4557.642578 57.034454 73184.726562 57.070869 21887.566406 58.074265 2080.262207 59.044537 1772.825928 63.062527 1905.62439 67.055145 10491.143555 69.03421 2806.681396 69.070847 10207.508789 71.049858 2768.612793 77.03933 2774.251709 79.055138 16667.306641 81.070694 19380.271484 83.050102 3847.633789 83.086334 10706.350586 84.082146 2188.509277 85.029289 1804.021362 85.06559 3040.145264 87.044762 9034.31543 90.018074 2259.506592 91.054726 29468.0 93.070648 26303.671875 95.050072 3569.392822 95.086243 11581.147461 97.027794 2228.159668 97.065697 3432.569336 97.102486 2311.884766 99.044846 3335.984131 101.060928 2476.053467 103.054916 24773.064453 104.050293 2989.958984 105.033783 17490.019531 105.070503 8739.65918 107.049561 19097.308594 107.085938 21236.431641 109.06546 12361.728516 109.101898 23174.962891 110.105103 2438.303467 111.044342 3058.197998 111.080788 28874.306641 112.084297 3457.123535 117.070564 2905.935059 117.357346 2219.734131 118.065872 2798.603027 119.073425 2618.83252 119.085907 16626.164062 120.044197 36127.8125 120.081245 3654068.25 120.113426 38558.421875 121.029701 2553.813477 121.065689 16181.657227 121.084648 40400.371094 121.101738 8991.673828 123.081017 20162.806641 123.11721 4210.586426 125.060196 2753.234863 125.096657 4401.40918 127.515518 2085.282959 131.049774 45275.136719 131.086334 4697.100098 133.065613 2890.092529 133.101517 16224.270508 134.095764 3087.662354 135.081146 10088.938477 135.117188 11912.458008 137.059845 2547.700439 137.096573 29790.121094 138.099411 3943.111084 145.101776 2627.678223 145.648392 2273.385254 147.080902 4580.847168 147.118332 7368.361328 148.075897 10986.983398 149.023178 16220.09375 149.059998 66127.34375 151.076111 3261.971436 151.111801 3733.554199 153.091461 15027.921875 159.080276 4405.853516 159.117279 4240.459473 160.075577 3814.083252 161.060181 5458.775879 161.096985 18351.642578 161.132523 17210.964844 162.064255 4374.598633 162.099945 5194.209473 162.135574 3809.418945 163.075348 2351.247314 163.111374 2847.353027 165.091339 23401.386719 166.026123 11983.716797 166.086624 1349882.0 167.090103 19718.976562 175.111908 4218.064941 175.148468 22886.466797 176.034592 5528.18457 176.071564 9870.615234 176.107437 164468.421875 176.151855 14014.098633 177.055267 5203.708984 177.091415 3629.402832 177.128525 3621.507568 181.085938 2917.394531 185.131989 4387.151367 191.034286 2556.786133 193.159363 27000.050781 194.162323 14200.985352 203.070267 3780.382324 203.143311 4425.538574 204.070419 3572.338135 204.103287 9951.223633 205.050278 3624.925781 221.154099 15280.173828 222.022278 22388.232422 222.041412 3560.245361 222.076691 9245.303711 222.113495 15413.183594 222.156494 4099.337891 223.060654 5341.694336 223.131165 2688.788574 223.169617 2812.799805 225.043091 25971.078125 234.118942 2804.878418 239.679367 2184.161621 END IONS BEGIN IONS TITLE=CCMSLIB00016339377 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339377 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339377 SCANS=972 51.023762 2739.231934 55.055073 15649.828125 57.023266 2953.090576 57.034405 242362.453125 57.046776 2324.979492 57.070763 34168.804688 58.073982 3056.821045 59.049927 2972.270996 67.054977 13453.782227 69.03434 12686.530273 69.070793 20473.654297 71.049789 4040.794434 71.086273 3515.27124 73.461876 2427.708008 77.039444 18424.746094 79.05481 37952.238281 81.034264 3438.125977 81.070793 27327.580078 83.049881 11337.382812 83.086082 24409.433594 85.065399 3624.517334 87.044548 6127.141602 91.054688 97499.203125 93.070602 49172.152344 94.073837 3966.986572 95.049789 18801.814453 95.086258 27470.392578 96.089554 4333.850098 97.065613 4211.116699 97.102379 4114.242188 98.06076 3050.223877 99.044716 4848.737793 99.081512 4495.155273 103.054672 96731.90625 105.033936 16634.59375 105.070457 33637.226562 106.066132 3726.271729 106.07373 5411.959961 107.049713 28447.439453 107.085915 51691.035156 108.089317 10839.068359 109.065216 13243.341797 109.101921 31651.689453 110.104492 5919.212891 111.044525 10774.456055 111.080986 36598.175781 112.084518 3361.915527 117.070221 6838.237305 119.049477 5458.383789 119.085884 41814.847656 120.047035 137788.859375 120.081093 10819379.0 120.119614 84394.6875 121.065506 31124.791016 121.084457 112835.140625 121.101295 29232.9375 122.068527 11514.128906 122.104836 6393.214355 123.080803 64528.007812 123.117088 3550.884521 124.083832 12634.290039 125.096176 13936.304688 126.099983 4222.489746 129.069977 4253.342773 130.065231 5556.794922 131.049469 133164.765625 131.085129 5699.130371 133.065567 4715.589844 133.101425 39096.773438 134.068726 3856.757812 134.104889 15557.72168 135.080383 14578.649414 135.116989 16009.466797 137.060287 5997.335938 137.09613 36675.152344 138.099594 6481.744629 139.075867 5627.714844 145.064331 3460.355957 145.101486 12485.198242 147.079834 5517.664062 147.117416 36960.835938 148.075638 15019.941406 148.120209 16936.568359 149.023422 18242.919922 149.059982 207572.75 149.096283 5680.78418 150.063461 3829.299805 151.075607 5991.754883 151.112015 6273.309082 152.078629 3497.645752 153.09108 18529.886719 157.101044 5761.416016 159.116714 17162.175781 161.059799 10871.887695 161.096512 27409.761719 161.132568 34688.921875 162.063705 5599.721191 162.098816 5440.934082 162.136505 6300.256348 163.074921 4327.875 163.111908 6640.430176 165.056442 3240.698486 165.090927 20751.048828 166.031342 41304.378906 166.08638 3942103.25 166.149124 27378.673828 167.070496 15582.830078 167.090012 44297.011719 175.111923 26061.660156 175.148071 37326.019531 176.07164 12521.780273 176.107132 461909.03125 176.15065 21840.765625 177.054245 4317.370605 177.091095 11751.52832 177.10968 4456.29541 177.125977 3708.726074 177.777878 3176.828125 179.107117 4596.36377 181.088043 3163.293457 185.132248 5918.566895 193.122498 5368.45459 193.159225 27690.673828 194.161835 13050.788086 203.068863 3158.955078 203.107483 12107.858398 203.143311 21324.267578 203.179825 4748.746094 204.067688 3142.827148 204.102524 17199.486328 204.146164 12595.551758 205.121338 4140.083496 221.117004 11086.642578 221.154343 31328.09375 222.02153 18309.625 222.111572 31014.458984 222.157547 21740.128906 223.131805 10447.974609 225.042191 26513.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016339378 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339378 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339378 SCANS=973 57.033882 1116.565674 58.065701 1251.339966 59.049633 1479.515503 70.065567 1444.670044 88.329704 1035.855713 93.070656 846.365662 103.039413 1000.084412 120.080742 45159.269531 120.089081 2019.542603 121.085411 962.403381 133.064514 1517.379883 166.086334 14416.12207 176.106796 1943.085571 176.981064 2172.870605 183.086197 1165.913818 192.090134 1299.610107 199.996826 4835.487305 201.095871 4914.631836 201.598404 1837.472778 204.103027 1402.920898 222.113831 2118.228271 222.149155 1961.308716 223.060074 1035.062866 223.131378 1647.494507 END IONS BEGIN IONS TITLE=CCMSLIB00016339379 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339379 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339379 SCANS=974 51.273369 735.376465 57.034061 979.000244 98.356499 827.330933 100.916138 1004.266296 105.621391 924.500916 120.080681 78396.304688 121.084183 1076.304565 136.50824 923.11792 154.116058 1016.992981 166.086349 26062.630859 176.980988 1669.943481 199.996323 1738.874634 222.11232 1152.156738 222.148895 1419.75354 239.606552 1013.374512 END IONS BEGIN IONS TITLE=CCMSLIB00016339380 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339380 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339380 SCANS=975 55.054977 839.788818 56.965626 5156.565918 57.033932 6671.378906 57.070499 920.512024 58.065582 6861.067383 58.780201 801.937073 60.081745 1745.741577 67.054886 923.615234 69.070618 1394.778564 70.065857 1717.744873 71.050018 2097.261475 71.086349 776.879272 79.054871 1022.243835 81.066208 1143.798218 81.07074 5427.802246 83.086357 806.634277 84.044945 1091.818604 84.081673 3899.536377 84.65094 1006.496643 86.097122 990.96936 91.055168 4648.716797 93.07074 3300.511719 95.049736 1744.056274 95.086296 2019.655762 96.082085 783.973145 96.167778 871.129456 96.275993 824.609985 99.044914 1024.428833 103.055008 1318.429565 105.070786 1637.098145 106.066719 1059.590332 107.050369 4171.88916 107.086441 2084.982178 109.102478 1534.425415 117.071373 1303.742065 119.05056 6292.141113 119.087265 1399.546631 120.080956 208520.40625 121.08429 22918.960938 121.102257 1371.185669 125.072372 1170.142456 126.023636 5883.047363 126.057091 927.500916 131.050247 1382.536865 131.086533 1285.934082 132.960495 1540.3573 133.10289 1054.261597 135.045715 1518.982544 136.71553 821.599609 137.097458 971.142761 137.965637 1341.030029 138.056473 1362.028076 144.067001 1082.014526 145.102753 1630.301636 149.061844 6099.911621 155.974884 14504.773438 156.984283 4361.462891 159.118439 1397.907959 161.097519 1296.02002 163.041138 3908.33667 163.077209 1424.310059 163.112946 2126.073486 165.056183 3107.232178 166.08638 78210.554688 167.089722 9484.476562 176.107117 16468.896484 177.114258 1165.705811 177.129608 1634.563599 177.956619 8064.675781 178.125092 5352.921387 181.125061 1582.451904 194.200058 1028.740234 199.197159 1226.839844 200.973221 10611.297852 222.112717 12845.744141 222.152039 3175.149902 223.114487 1829.616577 223.132904 1310.571411 223.151428 1804.418091 224.05336 1388.748169 224.132431 6309.371582 225.044464 1163.120728 END IONS BEGIN IONS TITLE=CCMSLIB00016339381 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339381 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339381 SCANS=976 52.073399 755.773376 52.07729 755.669678 56.964767 851.436096 57.033981 6419.072266 59.049561 1379.981079 71.665222 985.566956 88.524994 890.067993 89.06015 932.131104 103.054108 1174.76062 120.080765 182481.375 121.084137 5809.684082 123.069626 968.208252 123.236847 1075.780029 131.048706 1293.352661 147.372101 979.076782 149.059753 4161.583984 166.086258 61829.933594 167.090439 1322.460693 176.106705 7903.384277 176.98024 1722.134521 199.995926 2319.716797 222.11232 1530.987549 222.14798 1770.842285 223.130371 2127.873535 226.346664 1083.330811 END IONS BEGIN IONS TITLE=CCMSLIB00016339382 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0263) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339382 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339382 SCANS=977 52.772755 766.617126 53.073574 870.425781 53.082436 807.878113 55.054977 1558.035278 56.049911 1110.74353 58.065643 24231.898438 59.073666 3775.677734 60.044914 2154.681885 60.081688 1337.174316 61.011158 1382.639404 62.809059 854.310059 70.065521 13638.78418 72.081177 17154.443359 73.028801 12882.214844 74.060501 1105.461792 81.070152 1237.065186 84.044792 1625.287231 84.081009 19595.539062 86.096725 18429.683594 87.044434 1005.194824 89.059837 8716.142578 90.976906 7267.275391 91.054382 9107.47168 104.053246 1443.395386 107.085854 1219.084717 110.071342 1847.045532 113.071198 1579.85022 116.070778 5764.503906 118.041382 1324.11792 119.049339 29281.324219 120.08094 338998.5625 121.101135 1009.057556 128.31369 819.26239 129.102478 11732.023438 130.065262 1023.356262 130.086533 3633.015381 131.049332 5486.723145 131.599777 844.546753 132.080841 1733.55249 132.865417 899.463562 133.086334 1493.525635 135.044632 7683.974121 136.075577 1421.429688 138.055344 1071.325439 144.065689 1098.938599 144.080978 1311.452759 146.063004 4963.891113 147.112991 2231.94043 148.075958 1462.328491 149.0233 5222.599609 149.059387 7330.379395 157.134033 1378.603882 163.039246 10358.365234 166.086533 231824.765625 175.116226 1102.591553 175.522491 1018.291443 176.070679 1677.373901 176.107132 1052.592285 176.980499 4283.137695 177.054016 1063.232056 177.102478 83617.953125 178.122726 28854.082031 179.126587 2194.553955 182.573273 965.618774 194.0811 1558.358398 195.12265 1935.463623 199.996628 2133.58374 204.065659 1189.35498 204.103348 1120.024292 205.071793 4266.263184 205.097244 1673.831543 221.093124 1503.613647 221.128998 1812.155884 221.164963 1208.223999 222.076859 3857.470947 222.112442 63307.832031 223.022003 1225.331787 223.108246 18275.261719 223.141907 7855.046387 224.055908 1415.858521 225.043121 5750.261719 227.023193 1036.996094 232.140152 1252.039917 END IONS BEGIN IONS TITLE=CCMSLIB00016339383 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0263) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339383 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339383 SCANS=978 56.058418 800.996704 61.434505 864.439758 74.603798 956.137512 75.259071 891.53717 120.080734 39200.527344 121.322891 985.398071 125.895813 858.103455 160.340027 879.82251 166.086319 14275.025391 169.280579 928.403748 176.106888 1165.36499 176.98085 1703.066895 199.995926 3816.002686 220.347839 916.629028 221.114258 1215.474365 222.145081 1094.362793 243.806961 962.378662 END IONS BEGIN IONS TITLE=CCMSLIB00016339384 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0263) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339384 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339384 SCANS=979 56.552113 913.265015 57.033985 4748.401855 69.156609 1034.842407 103.557625 819.682434 120.080879 94164.28125 121.084137 4443.38916 121.12661 948.001038 123.27327 950.143616 129.978836 987.233521 149.060028 1554.462158 166.086349 36143.5625 176.107178 4970.55957 176.980469 2267.615723 179.64418 896.287842 186.958481 927.616333 199.996857 2366.644043 211.317612 928.060059 214.481369 1002.856384 217.449982 956.853882 218.140778 1068.548218 221.115891 1075.288452 222.113342 1745.001221 222.148178 1807.635376 234.957703 990.209839 END IONS BEGIN IONS TITLE=CCMSLIB00016339385 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0263) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339385 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339385 SCANS=980 54.121304 869.19342 57.033882 2057.480225 59.049557 1527.599854 59.98843 895.604492 61.705338 859.900696 66.903648 809.847412 75.03183 896.845093 78.178566 845.963135 78.492142 886.847717 120.080704 119589.117188 121.084183 4033.963867 131.048874 1944.464111 149.059814 1787.059082 159.067032 1008.424133 166.086121 37237.984375 176.106857 5619.353516 176.980331 2239.297119 181.071991 995.486755 183.63707 1063.173218 194.945938 911.251038 199.996384 5232.237793 223.060608 2206.951416 223.094467 1256.868042 223.130936 3686.005371 241.939041 1001.241882 END IONS BEGIN IONS TITLE=CCMSLIB00016339386 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0263) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339386 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339386 SCANS=981 54.329128 869.666809 57.03392 1323.69043 71.878494 1016.051636 107.048866 1121.503296 115.330826 774.16272 120.080879 30882.166016 130.788605 946.907471 142.619461 887.523132 144.933136 958.708496 145.39679 981.070312 163.449692 1148.509399 166.086777 8727.980469 173.620789 955.342651 176.106995 5335.037598 176.980423 1885.126099 184.814835 1039.411499 199.996262 4231.52832 221.079117 1156.080322 221.116165 1097.492798 222.112701 1977.096069 222.150085 1698.427979 223.05986 1626.389526 END IONS BEGIN IONS TITLE=CCMSLIB00016339387 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0263) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339387 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339387 SCANS=982 56.050011 1115.374146 58.065601 31766.353516 59.07354 2243.081299 60.081062 1630.673096 69.033943 980.70874 69.070229 1441.823242 70.065475 5355.492676 71.116234 868.260925 72.081146 1959.136353 72.112946 888.830505 73.028694 1063.998169 74.060158 1168.580811 84.08094 5059.703613 86.096519 6374.478027 90.843742 1535.588867 90.976616 8013.64502 91.054176 11011.601562 103.054001 4827.13623 105.069702 1287.360352 107.049118 2367.252441 113.070961 1410.302612 119.049126 33102.785156 120.080765 864173.125 129.102158 1296.327026 131.048859 17290.376953 135.044128 9209.767578 135.693558 1154.909546 136.048187 1076.881226 144.08078 1900.44873 148.075104 1241.583252 149.059814 21071.296875 150.125717 934.123718 162.055191 2078.10083 163.038757 10932.095703 166.086288 537567.1875 169.390564 960.410034 170.060532 1477.348267 176.980392 2337.002197 177.102203 199341.765625 178.122726 31248.007812 179.125809 4082.708984 199.996643 3937.249268 205.071777 4406.273438 205.096115 4440.714355 208.042587 996.569824 210.881165 1141.520996 222.112427 65506.820312 223.107635 32352.542969 223.143402 3458.039551 225.041885 4624.331543 END IONS BEGIN IONS TITLE=CCMSLIB00016339388 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0263) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339388 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339388 SCANS=983 74.253242 0.0 74.253853 0.0 74.254456 0.0 76.052032 0.0 76.052658 0.0 76.053284 0.0 76.055801 745.939697 76.05825 0.0 76.058884 0.0 76.059509 0.0 82.344116 0.0 82.344826 0.0 82.345535 0.0 82.348366 765.737427 82.351189 0.0 82.351898 0.0 82.3526 0.0 84.039719 0.0 84.040443 0.0 84.041176 0.0 84.041908 0.0 84.04483 4346.997559 84.049217 0.0 84.04995 0.0 84.050674 0.0 84.076263 0.0 84.076996 0.0 84.077728 0.0 84.078461 0.0 84.081383 5421.073242 84.085754 0.0 84.086479 0.0 84.087212 0.0 86.092026 0.0 86.092781 0.0 86.093536 0.0 86.097328 6468.785645 86.101059 0.0 86.101822 0.0 86.102577 0.0 90.971992 0.0 90.972809 0.0 90.973633 0.0 90.977753 1050.859619 90.981041 0.0 90.981865 0.0 90.982689 0.0 91.0494 0.0 91.050224 0.0 91.051048 0.0 91.055176 5674.731934 91.059319 0.0 91.060143 0.0 91.060966 0.0 93.064201 0.0 93.065048 0.0 93.065903 0.0 93.07016 1857.986206 93.074394 0.0 93.075249 0.0 93.076103 0.0 95.080582 0.0 95.081459 0.0 95.082336 0.0 95.086739 1043.591675 95.090286 0.0 95.091164 0.0 95.092049 0.0 96.669128 0.0 96.670029 0.0 96.670937 0.0 96.674538 856.13855 96.678192 0.0 96.679092 0.0 96.679993 0.0 116.063568 0.0 116.064751 0.0 116.065941 0.0 116.070686 1366.824219 116.075363 0.0 116.076553 0.0 116.077736 0.0 119.039635 0.0 119.040863 0.0 119.042099 0.0 119.043327 0.0 119.049484 12165.21582 119.058159 0.0 119.059387 0.0 119.060623 0.0 119.061852 0.0 120.04512 0.0 120.046364 0.0 120.047615 0.0 120.048859 0.0 120.05011 0.0 120.051353 0.0 120.052605 0.0 120.053848 0.0 120.055099 0.0 120.056343 0.0 120.057594 0.0 120.058838 0.0 120.060089 0.0 120.06134 0.0 120.065079 0.0 120.06633 0.0 120.067574 0.0 120.068825 0.0 120.070076 0.0 120.07132 0.0 120.072571 0.0 120.073814 0.0 120.075066 0.0 120.075188 0.0 120.081429 124130.929688 120.093781 0.0 120.095032 0.0 120.096275 0.0 121.069656 0.0 121.070923 0.0 121.072189 0.0 121.07724 1083.333374 121.084824 5538.830078 121.092415 0.0 121.093674 0.0 121.09494 0.0 129.09375 0.0 129.095139 0.0 129.096527 0.0 129.103485 6091.01709 129.110504 0.0 129.111893 0.0 129.113281 0.0 130.040878 0.0 130.042282 0.0 130.043701 0.0 130.05072 1762.011597 130.057755 0.0 130.059158 0.0 130.060562 0.0 131.041092 0.0 131.042511 0.0 131.04393 0.0 131.049622 1479.95874 131.056732 0.0 131.058151 0.0 131.05957 0.0 132.949829 0.0 132.951294 0.0 132.952744 0.0 132.960022 1277.843506 132.96582 0.0 132.967285 0.0 132.968735 0.0 134.0177 0.0 134.019165 0.0 134.020645 0.0 134.028 1507.939819 134.033875 0.0 134.035355 0.0 134.036819 0.0 135.034454 0.0 135.035934 0.0 135.03743 0.0 135.044876 1839.430054 135.052368 0.0 135.053864 0.0 135.055359 0.0 136.272385 0.0 136.273895 0.0 136.275406 0.0 136.281448 903.779785 136.287476 0.0 136.288971 0.0 136.290482 0.0 137.956711 0.0 137.958237 0.0 137.959778 0.0 137.965927 1363.64209 137.973679 0.0 137.97522 0.0 137.976746 0.0 143.442322 0.0 143.443954 0.0 143.445572 0.0 143.452103 863.153931 143.458694 0.0 143.460312 0.0 143.461945 0.0 149.04921 0.0 149.050934 0.0 149.052673 0.0 149.061295 1638.565063 149.066254 0.0 149.067978 0.0 149.069702 0.0 155.960281 0.0 155.962143 0.0 155.963989 0.0 155.965836 0.0 155.975067 15403.175781 155.988174 0.0 155.990021 0.0 155.991867 0.0 155.993729 0.0 156.970367 0.0 156.972229 0.0 156.974091 0.0 156.975952 0.0 156.985291 5086.977051 156.992935 0.0 156.994797 0.0 156.996658 0.0 163.02388 0.0 163.025848 0.0 163.027832 0.0 163.0298 0.0 163.039673 6779.359375 163.053177 0.0 163.055161 0.0 163.057129 0.0 163.063065 0.0 163.065033 0.0 163.067001 0.0 163.076889 3435.678467 163.086807 0.0 163.088776 0.0 163.090759 0.0 165.042206 0.0 165.04422 0.0 165.046219 0.0 165.056274 3284.734131 165.06633 0.0 165.068344 0.0 165.070358 0.0 166.054428 0.0 166.056458 0.0 166.058487 0.0 166.060516 0.0 166.062546 0.0 166.064575 0.0 166.066605 0.0 166.072693 4521.578125 166.07695 0.0 166.087112 79036.429688 166.107208 0.0 166.109238 0.0 166.111267 0.0 167.075989 0.0 167.078033 0.0 167.080078 0.0 167.082123 0.0 167.092377 4887.984863 167.102646 0.0 167.104691 0.0 167.106735 0.0 172.941223 0.0 172.94339 0.0 172.945541 0.0 172.954178 892.9953 172.962799 0.0 172.964966 0.0 172.967117 0.0 173.113937 0.0 173.116104 0.0 173.118256 0.0 173.129059 1934.19397 173.139862 0.0 173.142029 0.0 173.14418 0.0 174.980438 0.0 174.982635 0.0 174.984818 0.0 174.995804 1867.781006 175.006775 0.0 175.008972 0.0 175.011169 0.0 175.105652 0.0 175.107849 0.0 175.110046 0.0 175.121033 1425.231323 175.127365 0.0 175.129562 0.0 175.13176 0.0 177.084747 0.0 177.08699 0.0 177.089218 0.0 177.091461 0.0 177.102631 26439.994141 177.1203 0.0 177.122528 0.0 177.124771 0.0 177.939255 0.0 177.941513 0.0 177.943756 0.0 177.946014 0.0 177.955017 8315.495117 177.968948 0.0 177.971207 0.0 177.973465 0.0 177.975708 0.0 178.095139 0.0 178.097382 0.0 178.09964 0.0 178.108658 2153.250244 178.124451 8733.990234 178.13797 0.0 178.140228 0.0 178.142487 0.0 179.113968 0.0 179.116241 0.0 179.118515 0.0 179.127609 1056.7771 179.136749 0.0 179.139023 0.0 179.141296 0.0 199.983627 0.0 199.986313 0.0 199.988983 0.0 199.999725 963.566162 200.007446 0.0 200.010132 0.0 200.012802 0.0 200.95253 0.0 200.955246 0.0 200.957947 0.0 200.971451 11660.805664 200.990982 0.0 200.993683 0.0 200.996384 0.0 200.999084 0.0 216.953934 0.0 216.956955 0.0 216.959991 0.0 216.972122 1010.228149 216.98082 0.0 216.983841 0.0 216.986877 0.0 222.086761 0.0 222.089905 0.0 222.093048 0.0 222.096176 0.0 222.111877 25245.429688 222.13414 0.0 222.137283 0.0 222.140427 0.0 222.152985 3307.134033 222.168686 0.0 222.171829 0.0 222.174973 0.0 223.05397 0.0 223.057129 0.0 223.060287 0.0 223.072937 1037.58606 223.095047 1050.649048 223.117188 5071.844727 223.13298 0.0 223.136154 0.0 223.139313 0.0 224.033585 0.0 224.036758 0.0 224.039948 0.0 224.052673 1190.214111 224.065155 0.0 224.068329 0.0 224.071518 0.0 224.103333 0.0 224.106522 0.0 224.109695 0.0 224.112885 0.0 224.128799 11094.695312 224.151306 0.0 224.154495 0.0 224.157684 0.0 224.160858 0.0 225.022858 0.0 225.026062 0.0 225.029266 0.0 225.045273 1976.29541 225.061295 0.0 225.064484 0.0 225.067688 0.0 247.468536 0.0 247.472229 0.0 247.475922 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339389 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0264) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339389 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339389 SCANS=984 55.054462 975.848511 57.034027 1399.87915 79.893829 867.465332 116.698326 990.302673 120.080803 38955.878906 120.089088 1898.926636 121.084099 1140.874634 123.877708 828.586365 151.109055 982.344482 163.075058 1350.326904 166.086288 15428.578125 173.163513 880.709839 176.106979 1482.838013 176.981827 1957.743042 177.10228 1087.381348 199.997223 1966.605103 207.964188 908.529724 222.112091 1239.166992 222.150375 1241.456299 END IONS BEGIN IONS TITLE=CCMSLIB00016339390 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0264) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339390 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339390 SCANS=985 53.136406 775.905701 55.054764 1675.747681 56.965439 4448.03418 57.034008 8732.09375 57.07053 1201.279907 58.065628 24250.78125 58.068249 1220.305786 59.626728 922.196411 67.054749 2340.362549 69.070442 955.864685 70.065765 1089.976562 73.028725 18578.027344 81.069954 4221.044434 84.081062 4208.933594 84.853119 983.866882 89.059944 11874.141602 90.976639 1496.731689 91.054123 10604.134766 93.070007 4350.09668 95.085625 4156.539062 97.065033 2002.641113 105.033485 1406.857422 105.070251 1370.765869 107.049004 4083.583252 107.085472 4270.733887 109.100891 1246.047241 112.075859 1018.672546 118.041946 1085.398193 119.049225 23382.806641 119.085426 1709.429321 120.080872 263740.875 121.084343 24059.292969 121.10112 2108.290283 121.316101 870.844666 123.044136 1397.476685 123.08036 1429.826416 131.048996 2345.325195 133.085709 1272.355957 133.100937 1263.167358 134.096817 1875.031494 135.044006 6077.476562 135.080734 1170.864746 135.116821 1502.263062 137.096115 1012.512817 141.020279 1101.352295 145.10112 1480.592163 146.061508 1000.061157 146.096405 10805.969727 147.116501 1316.662354 149.023727 2379.922852 149.05957 5127.251465 149.132965 937.711609 150.027908 1033.47522 157.075653 2206.03418 159.032288 5880.419434 159.116608 1470.131592 161.059418 1520.616089 161.133148 1635.703125 163.0392 12133.355469 163.075439 3638.448975 163.099258 6331.980957 163.111847 1541.906372 165.090942 1166.50061 165.15152 17407.277344 165.652878 3789.60376 166.086411 102815.46875 167.089569 11116.736328 168.036942 87357.90625 168.538437 7601.058105 170.539062 8613.265625 173.071472 1154.665405 174.984238 1023.93219 175.02742 1445.852661 176.106995 14777.018555 176.980652 1508.631104 177.042099 36453.675781 177.056686 1540.949707 177.111526 1755.944214 177.543686 5160.278809 178.122803 30213.650391 179.125671 3651.039062 179.148865 9887.323242 179.544998 52679.039062 179.650558 2086.197998 180.047424 7509.545898 188.550034 12716.694336 191.052963 5108.44873 195.122406 1688.779663 199.996292 3715.928467 205.079834 9003.733398 205.121552 1575.919556 212.207047 1161.959961 220.214142 999.427673 221.072037 1906.031372 222.021896 3367.656006 222.054291 2083.32666 222.092163 2564.990234 222.112564 53027.347656 222.148087 2016.16748 222.185699 2185.896484 223.091782 3713.980469 223.115387 7043.428711 225.043457 1939.019409 END IONS BEGIN IONS TITLE=CCMSLIB00016339391 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0264) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339391 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339391 SCANS=986 57.034008 7994.039551 69.654243 848.437134 83.049446 1091.073242 91.054306 1632.861206 103.054283 1439.900757 120.08078 237861.984375 121.084335 8022.072266 131.049179 2162.226562 149.059677 2424.0354 155.789368 1028.339722 166.086334 78990.203125 167.08992 2170.134766 176.106796 12176.5625 176.980576 5414.353027 199.995834 2287.34375 211.362503 993.690613 222.112457 1294.160156 222.14859 1120.071655 223.060776 1368.848755 223.13089 1790.203857 END IONS BEGIN IONS TITLE=CCMSLIB00016339392 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0264) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339392 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339392 SCANS=987 55.624393 734.589661 58.062687 1272.311646 58.065563 27966.585938 58.068325 1444.929077 59.073444 1817.501099 60.081219 1352.697144 61.64043 824.641663 64.704887 943.162292 69.070175 906.294556 70.065437 3710.552246 72.081139 1219.489624 72.828934 826.73175 73.02858 854.526611 73.587708 774.80719 74.060226 821.323547 84.080833 1539.823242 86.096733 1888.190796 89.059921 1176.606201 89.443398 860.038391 90.976784 7076.978516 91.053993 9279.131836 91.92421 798.385559 95.085609 1429.367188 103.437294 935.907104 107.049377 1184.379272 112.087227 1094.904053 119.049026 35081.945312 120.080688 186925.03125 130.065338 1351.155151 131.049271 3982.322998 135.043961 9869.337891 149.059692 3988.382812 158.060471 1860.108887 162.054565 4301.972168 163.038879 12425.141602 166.086182 128803.640625 175.086624 6877.873047 176.980133 4020.217529 177.102188 46805.976562 178.122528 30735.554688 179.126282 1861.037964 188.071228 967.476929 199.996353 5379.316895 221.092453 1577.878418 222.076843 3178.781738 222.112396 64346.035156 222.148163 2079.289551 223.059814 1436.124023 223.112396 10811.329102 223.143494 1759.08313 225.043213 1161.879761 END IONS BEGIN IONS TITLE=CCMSLIB00016339393 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0264) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339393 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339393 SCANS=988 86.186981 1346.177246 90.79879 1555.674805 91.054237 5977.806641 103.054283 1879.554077 112.966858 3638.089355 114.171532 1433.157471 119.049286 16646.150391 119.470703 1412.812256 120.052612 2099.547363 120.080772 74206.914062 120.089493 2504.935791 127.653122 1397.545776 135.043961 2471.711914 136.07547 2471.407471 140.961517 2263.333008 153.981567 1527.983032 157.036453 1637.75 158.972137 3368.330811 163.037994 1825.372314 164.107895 1567.351929 165.055328 2612.769775 166.086548 32595.658203 177.101883 12371.185547 178.122574 17347.294922 190.102798 1568.26355 204.13826 7818.818848 222.112488 36967.570312 222.148102 2327.868652 223.116013 3589.168701 223.216309 2931.983887 END IONS BEGIN IONS TITLE=CCMSLIB00016339394 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0264) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339394 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339394 SCANS=989 50.296967 770.907654 55.054646 1221.328491 58.065578 9325.847656 66.208015 922.731018 70.065575 1247.794189 72.081055 1446.223633 73.028824 1870.04541 81.070068 1185.557617 83.085693 1412.902954 84.080956 3847.674072 86.096146 1081.290649 89.059769 1986.159912 90.055145 6914.712402 91.054329 6675.116699 103.868294 916.446655 104.070801 2113.016113 105.07003 5729.435059 110.071297 1673.983398 119.049461 1696.185181 120.080864 56114.75 121.083611 1207.337524 124.868401 917.220093 125.346512 880.019531 131.049667 1002.918335 148.112305 1194.889771 152.675842 1014.126343 163.037643 984.772766 163.075668 1770.727661 166.086304 25004.466797 176.107422 5605.777344 178.122894 1105.553345 200.075699 3860.440918 204.065094 8147.128418 214.238953 1198.134644 222.076111 16728.59375 222.110138 7350.087402 222.148819 1923.607544 END IONS BEGIN IONS TITLE=CCMSLIB00016339395 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0264) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339395 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339395 SCANS=990 74.252304 0.0 74.252914 0.0 74.253517 0.0 84.038864 0.0 84.039597 0.0 84.040321 0.0 84.041054 0.0 84.044708 7280.53125 84.048409 0.0 84.049141 0.0 84.049873 0.0 84.075462 0.0 84.076195 0.0 84.076927 0.0 84.077652 0.0 84.080582 6798.104492 84.085014 0.0 84.085747 0.0 84.086479 0.0 84.087212 0.0 84.955467 0.0 84.956207 0.0 84.956955 0.0 84.960663 1087.711304 84.962883 0.0 84.963631 0.0 84.964371 0.0 86.09127 0.0 86.092026 0.0 86.092789 0.0 86.096573 6633.555664 86.101807 0.0 86.102562 0.0 86.103317 0.0 91.043617 0.0 91.044441 0.0 91.045265 0.0 91.049385 993.661438 91.055153 5493.577637 91.059303 0.0 91.060127 0.0 91.060951 0.0 93.064186 0.0 93.065033 0.0 93.065887 0.0 93.070145 1967.317261 93.074379 0.0 93.075233 0.0 93.076088 0.0 95.080559 0.0 95.081444 0.0 95.082321 0.0 95.085838 1271.495239 95.090263 0.0 95.091148 0.0 95.092026 0.0 96.932899 0.0 96.933807 0.0 96.934715 0.0 96.938332 756.498962 96.941948 0.0 96.942856 0.0 96.943756 0.0 102.94239 0.0 102.943382 0.0 102.944374 0.0 102.949326 990.225403 102.953308 0.0 102.9543 0.0 102.955292 0.0 107.042656 0.0 107.043709 0.0 107.044762 0.0 107.050011 1275.232422 107.054245 0.0 107.055298 0.0 107.056343 0.0 110.065529 0.0 110.066628 0.0 110.067719 0.0 110.072105 908.581299 110.0765 0.0 110.077599 0.0 110.07869 0.0 114.942627 0.0 114.943794 0.0 114.944962 0.0 114.949638 1033.505127 114.952988 0.0 114.954155 0.0 114.95533 0.0 119.039543 0.0 119.040771 0.0 119.042007 0.0 119.043236 0.0 119.049393 13372.708008 119.058136 0.0 119.059372 0.0 119.0606 0.0 119.061836 0.0 120.060066 0.0 120.061317 0.0 120.062561 0.0 120.063812 0.0 120.068802 4111.043457 120.072548 5786.634766 120.075165 0.0 120.081406 106445.554688 120.093765 0.0 120.095009 0.0 120.09626 0.0 120.662529 0.0 120.66378 0.0 120.665039 0.0 120.670067 932.734314 120.675095 0.0 120.676353 0.0 120.677612 0.0 121.056999 0.0 121.058266 0.0 121.059532 0.0 121.065849 1296.987793 121.0709 0.0 121.072166 0.0 121.073425 0.0 121.075958 0.0 121.077217 0.0 121.078484 0.0 121.07975 0.0 121.084801 5253.626953 121.0924 0.0 121.093666 0.0 121.094933 0.0 127.627411 0.0 127.628784 0.0 127.63015 0.0 127.63562 948.867676 127.641083 0.0 127.642448 0.0 127.643814 0.0 129.093719 0.0 129.095108 0.0 129.096512 0.0 129.0979 0.0 129.103455 8050.120117 129.111877 0.0 129.113266 0.0 129.114655 0.0 130.033829 0.0 130.035233 0.0 130.036636 0.0 130.042267 857.310608 130.050705 3470.183105 130.057739 0.0 130.059143 0.0 130.060547 0.0 131.04248 0.0 131.043915 0.0 131.045334 0.0 131.051025 1031.541748 131.056717 0.0 131.058136 0.0 131.059555 0.0 131.965088 0.0 131.966537 0.0 131.967972 0.0 131.975159 1549.995483 131.982346 0.0 131.98378 0.0 131.985229 0.0 132.894577 0.0 132.896027 0.0 132.897476 0.0 132.898941 0.0 132.904755 4860.671875 132.913467 0.0 132.914917 0.0 132.916382 0.0 132.949814 0.0 132.951263 0.0 132.952713 0.0 132.959991 4325.05957 132.967255 0.0 132.968704 0.0 132.970169 0.0 133.897079 0.0 133.898544 0.0 133.900024 0.0 133.905899 1721.869751 133.913239 0.0 133.914719 0.0 133.916183 0.0 135.034424 0.0 135.035919 0.0 135.037399 0.0 135.044846 1936.289429 135.052338 0.0 135.053833 0.0 135.055313 0.0 137.955139 0.0 137.95668 0.0 137.958221 0.0 137.965897 4221.144531 137.973633 0.0 137.975174 0.0 137.976715 0.0 147.104111 0.0 147.105804 0.0 147.107498 0.0 147.115967 938.231506 147.122818 0.0 147.124512 0.0 147.126205 0.0 149.014679 0.0 149.016403 0.0 149.018127 0.0 149.025024 1111.061646 149.031937 0.0 149.033661 0.0 149.035385 0.0 149.049194 0.0 149.050919 0.0 149.052643 0.0 149.05954 1290.486328 149.066422 0.0 149.068161 0.0 149.069885 0.0 153.947815 0.0 153.949631 0.0 153.951447 0.0 153.960495 1667.396851 153.967743 0.0 153.969559 0.0 153.971375 0.0 153.97319 0.0 153.982254 1371.929077 153.989365 0.0 153.99118 0.0 153.992996 0.0 155.960251 0.0 155.962097 0.0 155.963943 0.0 155.96579 0.0 155.975021 24007.300781 155.989822 0.0 155.991669 0.0 155.993515 0.0 156.968307 0.0 156.970169 0.0 156.972031 0.0 156.973907 0.0 156.983231 8194.767578 156.994583 0.0 156.996445 0.0 156.998306 0.0 157.000168 0.0 159.934799 0.0 159.936722 0.0 159.938644 0.0 159.94632 1165.158447 159.953995 0.0 159.955917 0.0 159.957825 0.0 159.959747 0.0 159.96167 0.0 159.969345 941.586975 159.975143 0.0 159.977066 0.0 159.978989 0.0 163.023651 0.0 163.02562 0.0 163.027588 0.0 163.029572 0.0 163.039444 7010.778809 163.053162 0.0 163.05513 0.0 163.057098 0.0 163.063034 0.0 163.065002 0.0 163.066986 0.0 163.076859 1497.952881 163.084747 0.0 163.086731 0.0 163.088699 0.0 164.033157 0.0 164.035141 0.0 164.03714 0.0 164.045105 898.174194 164.053131 0.0 164.055115 0.0 164.057114 0.0 165.040161 0.0 165.042175 0.0 165.044189 0.0 165.056259 3584.465332 165.064133 0.0 165.066147 0.0 165.068161 0.0 166.070496 0.0 166.072525 0.0 166.074554 0.0 166.076584 0.0 166.086731 57895.144531 166.105148 0.0 166.107178 0.0 166.109207 0.0 166.111237 0.0 167.075958 0.0 167.078003 0.0 167.080048 0.0 167.092346 3694.217041 167.102615 0.0 167.10466 0.0 167.10672 0.0 172.939041 0.0 172.941193 0.0 172.943359 0.0 172.945511 0.0 172.954147 3720.385986 172.964935 0.0 172.967087 0.0 172.969254 0.0 173.116074 0.0 173.118225 0.0 173.120392 0.0 173.131195 4461.830078 173.141998 0.0 173.14415 0.0 173.146317 0.0 174.97821 0.0 174.980408 0.0 174.982605 0.0 174.993576 2556.817627 175.006744 0.0 175.008942 0.0 175.011139 0.0 175.105621 0.0 175.107819 0.0 175.110016 0.0 175.121002 1371.15979 175.129791 0.0 175.131989 0.0 175.134186 0.0 176.968765 0.0 176.970993 0.0 176.973236 0.0 176.982162 1181.950684 176.988586 0.0 176.990814 0.0 176.993057 0.0 177.084671 0.0 177.086899 0.0 177.089127 0.0 177.09137 0.0 177.102554 17624.783203 177.11853 0.0 177.120773 0.0 177.123001 0.0 177.939728 0.0 177.941986 0.0 177.944229 0.0 177.946487 0.0 177.95549 17640.75 177.975677 0.0 177.977936 0.0 177.980179 0.0 178.095108 0.0 178.097351 0.0 178.099609 0.0 178.108627 2079.846191 178.12442 11308.774414 178.140198 0.0 178.142456 0.0 178.144699 0.0 179.113937 0.0 179.116211 0.0 179.118484 0.0 179.127579 1058.213013 179.136719 0.0 179.138992 0.0 179.141266 0.0 199.488235 0.0 199.490921 0.0 199.493591 0.0 199.504272 1120.125732 199.51239 0.0 199.515076 0.0 199.517746 0.0 200.952942 0.0 200.955643 0.0 200.958344 0.0 200.971848 24952.1875 200.996353 0.0 200.999054 0.0 201.001755 0.0 201.004456 0.0 221.057755 0.0 221.060883 0.0 221.063995 0.0 221.076462 1220.87085 221.085312 0.0 221.08844 0.0 221.091553 0.0 222.089661 0.0 222.092804 0.0 222.095947 0.0 222.111649 28558.421875 222.134109 0.0 222.137253 0.0 222.152954 4771.227539 222.168655 0.0 222.171799 0.0 222.174942 0.0 223.091858 0.0 223.095016 0.0 223.098175 0.0 223.117142 5168.861816 223.13295 0.0 223.136108 0.0 223.139267 0.0 224.033539 0.0 224.036728 0.0 224.039902 0.0 224.052628 1339.269409 224.062393 0.0 224.065567 0.0 224.068756 0.0 224.10376 0.0 224.106934 0.0 224.110123 0.0 224.113297 0.0 224.129211 9979.611328 224.151276 0.0 224.154449 0.0 224.157639 0.0 225.022827 0.0 225.026016 0.0 225.029221 0.0 225.045242 4058.209473 225.061249 0.0 225.064453 0.0 225.067657 0.0 247.468491 0.0 247.472183 0.0 247.475876 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339396 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0264) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339396 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339396 SCANS=991 55.696285 775.843201 73.742851 865.603821 86.919144 887.839355 106.70829 1056.345947 120.080818 35904.589844 121.08445 1673.324219 166.086044 12613.036133 176.106964 2354.88916 176.981506 991.971863 197.806458 908.665771 199.996826 4103.366699 218.823593 990.162537 222.112747 1735.815063 222.149384 1198.964355 END IONS BEGIN IONS TITLE=CCMSLIB00016339397 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0264) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339397 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339397 SCANS=992 79.053856 100.0 91.054245 209.0 93.070755 463.0 103.054466 3596.0 104.058273 214.0 107.049484 559.0 118.064445 84.0 119.071129 77.0 120.080925 36605.0 120.134796 80.0 121.084023 2699.0 122.08786 155.0 131.049591 733.0 149.059235 350.0 166.087006 1643.0 167.089035 96.0 176.107849 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339398 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0264) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339398 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339398 SCANS=993 79.566132 1522.340698 91.054214 2714.732666 119.049179 19462.615234 120.080765 122861.445312 123.984367 1481.898193 135.043976 3894.584961 136.075073 2235.220215 162.12767 2105.352539 163.038986 5961.921875 165.054947 1870.879517 166.08609 43763.09375 171.768341 1470.001709 177.102127 14221.460938 178.122498 17797.722656 179.126236 2783.301025 204.138763 6582.011719 215.225266 1629.855103 222.112457 36665.71875 222.148331 2251.08252 223.115204 9334.056641 242.580185 1615.088867 END IONS BEGIN IONS TITLE=CCMSLIB00016339399 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0265) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339399 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339399 SCANS=994 79.054962 1405.44751 79.60714 826.484375 83.086266 1014.748962 84.045364 1188.635132 84.081528 1687.341675 85.029091 1922.669556 86.097183 2166.906738 91.05423 9502.734375 93.070908 5312.844727 94.89296 853.339111 95.008347 1075.03064 95.012764 6566.079102 97.02932 1113.877808 98.976181 1705.741455 103.055054 1105.048828 107.049835 1828.786133 107.086273 1400.155273 113.963806 7358.136719 114.949059 1008.585876 116.986832 1661.683594 119.049149 24492.527344 119.087082 923.588928 120.053543 2017.251831 120.068802 5751.070312 120.072754 7672.977539 120.080788 146437.890625 121.065445 2819.928955 121.084167 7091.265137 131.041153 992.962952 131.050308 2190.424805 131.976044 4357.083008 132.950607 1013.908264 132.959747 1381.125488 135.044357 8376.046875 137.966049 4033.857178 141.960312 5203.867188 149.013687 1048.638672 149.024796 1576.154297 149.061615 4633.616211 152.02478 1048.13147 153.961029 1059.94873 155.976883 21874.888672 156.983231 7602.297363 158.998505 5734.553711 159.969086 8002.085938 161.129517 929.3573 162.057602 1165.604614 163.041245 15404.947266 163.076508 1263.486206 165.057037 8349.389648 166.073685 4884.023438 166.086304 80216.515625 167.092102 4501.401367 174.994522 1783.131836 176.983276 5453.377441 177.008804 1784.828369 177.060272 1238.584351 177.102188 27523.832031 177.956573 12869.370117 178.051575 1542.131592 178.108139 2295.886963 178.12529 21861.029297 179.128784 4453.995605 181.065109 996.109253 182.05423 4354.075684 182.557007 1092.022217 186.99176 956.029663 191.057022 15088.567383 191.560226 2126.516846 199.468018 980.176392 199.999496 8025.234375 200.972824 17583.591797 210.031372 3449.826172 219.018677 1248.017456 222.080978 1903.659546 222.112579 56634.347656 222.15181 1992.214111 223.026718 1546.836182 223.097549 1554.226196 223.115845 10318.261719 224.12854 16565.546875 224.190536 939.03363 END IONS BEGIN IONS TITLE=CCMSLIB00016339400 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0265) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339400 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339400 SCANS=995 51.529541 722.143921 55.018501 1206.192017 55.054855 1659.244019 56.050247 1877.76355 57.070484 1377.886108 58.065723 23732.269531 60.044991 2297.65918 60.056175 2213.88623 67.054405 1323.308716 68.049805 853.324097 69.070282 1711.91626 70.065598 24386.806641 72.081215 20406.634766 73.025421 1046.512329 73.028816 10598.119141 73.05249 892.438232 73.08461 1366.24231 74.060425 6880.874512 81.070084 1163.514771 82.065414 1942.567505 84.044518 1881.328491 84.08107 22377.96875 85.065018 1366.760376 86.096672 29213.699219 87.044418 6087.189941 87.08606 1657.569336 87.100006 1303.265991 89.05999 8932.161133 90.05497 1715.454468 91.054054 11998.723633 92.226631 1050.517822 93.069824 2298.259521 93.520584 933.218811 94.065392 1232.546021 95.04924 8968.112305 95.085739 944.052307 96.08091 1781.615845 99.044312 1230.370728 103.054108 7472.787109 105.069725 1958.508423 107.049171 2492.198242 108.044693 997.780823 110.06012 1301.019409 110.07164 2144.687256 111.044182 1445.21875 111.080727 1675.503418 112.087128 1842.47168 116.070633 7246.069824 117.056305 1393.319458 117.069885 4083.493652 118.04155 1034.436646 118.064995 2534.322021 119.049362 23495.451172 119.073242 24501.283203 120.080978 609409.1875 126.054749 1285.886597 129.069611 4101.183594 129.102341 6407.946777 130.050629 1084.006104 130.065247 7282.019531 130.086578 1857.495972 131.049347 5344.029297 131.085983 1932.280884 132.080597 5158.194336 133.085693 1640.159302 134.095963 1273.743774 135.044342 4504.179199 136.589005 1220.347412 137.107437 5045.664062 140.081253 1123.526123 143.073196 4462.48584 143.118271 13457.079102 145.452606 1085.210938 147.113373 1742.202148 148.112823 1485.631836 149.023682 2422.602783 149.059692 1759.409912 150.091858 1247.742432 152.070206 1145.083862 158.096756 76006.226562 159.100189 8560.430664 162.127731 1212.317993 163.039413 7861.475586 166.085831 1253.062134 173.128235 1264.802368 175.119629 8304.760742 176.1073 435798.96875 177.110977 52457.96875 178.08667 1281.664795 178.122864 25737.539062 179.125626 2331.742676 180.1017 1611.974731 192.077911 987.794861 199.996674 1902.708984 203.110275 1391.199097 204.06514 1552.321777 204.085175 1028.589844 204.104187 1130.963623 205.096359 2278.139648 206.117767 1628.236084 221.074234 2119.993408 221.09375 1975.027344 221.127518 6797.510742 222.076111 6328.879883 222.112778 90932.34375 223.057968 1672.255127 223.074051 2217.674561 223.108093 31647.90625 223.143707 19904.453125 225.043365 4541.697266 END IONS BEGIN IONS TITLE=CCMSLIB00016339401 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0265) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339401 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339401 SCANS=996 55.055016 1807.331177 56.050056 1523.442139 57.258686 833.04187 58.065659 28133.556641 58.443268 856.438538 59.049732 949.577637 59.073547 1025.059326 60.044956 4290.9375 63.250366 1078.028564 67.054916 1083.298462 69.070335 3865.799072 70.065536 15987.862305 72.081146 15554.170898 73.028801 17298.455078 75.622833 1023.337952 77.029938 1064.942627 81.033661 1073.894775 81.069946 1789.058228 82.065506 1020.656982 84.044586 1784.517578 84.080994 22433.091797 85.065132 1120.795288 86.096657 25581.0625 87.044075 1500.644409 89.059898 10970.839844 90.976875 5059.616699 91.054314 10840.570312 93.070045 1662.258179 95.085732 1850.106323 96.044151 1365.838623 96.080742 1124.318481 103.05442 2128.231689 104.053116 1309.685303 107.049294 4680.843262 110.071449 1411.764282 116.070892 8226.725586 119.049271 27802.324219 120.080933 438866.25 121.10144 1190.071167 129.102203 13350.082031 130.065643 963.599304 130.086975 2087.05542 131.049194 7701.993652 132.081131 1137.679443 133.08609 2102.208252 134.096222 1179.978149 135.044403 5393.912109 136.075851 1330.751709 138.055008 1710.115723 146.063553 49302.996094 147.113678 4370.290527 148.075928 1669.006958 149.02388 5082.60791 149.059647 10566.129883 157.133942 4165.677246 157.630112 977.628296 163.039062 9276.717773 166.086517 277345.9375 176.070786 4023.107422 176.981567 2413.861572 177.102463 98879.367188 178.122818 28169.421875 179.126923 1308.328857 199.996155 4494.86084 204.065353 1331.629639 205.071487 1787.452026 205.097366 3540.780273 216.134003 1385.514893 221.09314 3326.536621 221.128906 3751.328857 222.076645 4181.513672 222.092194 2014.231445 222.112579 60538.996094 223.1091 22335.791016 223.142105 7962.53125 225.043274 7368.772461 232.141678 1391.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016339402 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0266) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339402 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339402 SCANS=997 56.432182 760.612488 58.065708 26884.222656 59.07349 1403.983643 60.045033 1349.859863 62.235157 852.332642 69.070374 1825.406372 70.065529 8366.108398 70.39492 844.691162 72.081184 7089.946777 72.406395 1026.360474 73.028725 10372.901367 84.044563 1327.767822 84.081009 4544.771484 86.096764 6047.522949 89.05986 4646.740723 90.976791 12135.447266 91.054321 11514.859375 91.927101 1102.943604 95.085808 977.87854 97.065056 1079.788818 103.054062 1249.900879 107.049583 1592.491699 107.993683 994.864502 109.028824 1051.485229 113.648972 915.824768 114.091248 1089.265747 116.070961 1350.340332 119.049286 30276.595703 119.085686 1177.965088 120.052498 4439.877441 120.080917 287295.84375 121.100739 1902.542236 121.999802 921.531982 125.095818 1048.642944 129.102356 4712.099121 131.049377 6066.920898 132.353867 963.405701 133.08609 1591.519897 135.044113 6835.671875 137.045837 1188.939819 137.096329 1064.651123 142.031952 923.854736 146.063568 100944.09375 149.023636 3648.45874 149.059677 7093.450195 149.09581 873.395569 149.133728 821.222778 153.981537 1236.848022 161.097321 1329.110107 163.039474 10543.37793 163.087158 1117.547607 166.086487 198411.78125 176.070312 1049.088135 176.980911 4251.852539 177.102509 75297.484375 178.12291 26434.857422 179.126114 1959.307739 187.752258 944.074158 192.810333 1047.258301 193.158035 1304.552246 194.992157 1022.323425 199.996841 4021.320312 205.097137 2061.733154 208.046844 2199.815674 221.075378 1460.28418 222.112686 59680.40625 222.147995 1565.226562 223.023453 1701.543579 223.091019 3185.24707 223.110092 15207.867188 223.142441 2251.758057 225.042755 6089.059082 END IONS BEGIN IONS TITLE=CCMSLIB00016339403 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0266) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339403 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339403 SCANS=998 55.054745 972.498718 56.965439 1930.057617 58.065765 7389.446777 60.118938 800.292969 64.843475 827.268738 65.39032 850.200256 65.613785 991.383423 66.642265 797.417297 67.054794 866.658203 69.033714 1030.371216 69.070305 4103.443359 70.065582 8205.793945 71.049484 1383.992432 72.081223 6171.78125 73.052696 7136.691406 74.06044 1336.27356 81.070107 3877.202637 83.049187 1104.458984 84.081032 6701.321289 84.959969 4650.782227 85.028618 1436.665894 86.096695 6329.854004 89.728798 895.971436 91.054337 9115.412109 93.070366 1322.546265 95.049492 2026.55249 95.085693 1106.587891 97.065079 1502.237183 99.044228 2044.385986 103.054436 2137.33252 105.070145 2504.549072 107.049278 1857.63855 107.085938 1970.860229 109.064919 4327.001465 109.10128 1073.669556 111.0439 1633.466797 111.080643 1443.167236 116.070961 2124.75 117.070503 1302.069092 119.049278 11153.073242 119.085503 2337.933594 120.080994 92695.90625 121.06591 1428.928589 121.10112 1503.432617 123.080452 4533.929199 125.058899 1177.074463 129.102554 4691.688477 131.049332 2409.883789 135.044525 1488.008423 135.080734 1890.288086 135.117004 1078.286621 137.059875 1270.969238 137.095764 1187.969482 141.091171 3885.174072 144.08107 36350.828125 145.102722 1141.186646 149.023376 1551.221558 149.060089 2070.145264 149.096069 1689.938843 151.075607 5670.812988 159.080338 1324.727051 161.060028 4129.618164 161.096436 1548.864014 162.091431 1357.194458 163.039337 4165.10791 163.076355 1990.892334 163.112473 4510.727051 165.091339 2015.056763 166.086578 45096.414062 167.070282 2083.88501 169.085724 1585.130371 175.027069 1667.452393 176.107452 21515.726562 176.965485 908.877136 176.980698 1052.084229 177.090927 1033.412476 177.102951 13626.143555 178.12326 13016.751953 181.044434 1294.570557 183.013657 1061.707153 186.086029 1261.140625 187.095535 1119.541992 190.087418 1595.42749 193.038986 1513.825806 193.123291 1318.78186 194.117523 1096.567505 198.97789 1210.884888 199.027527 1841.232788 199.996201 2122.216309 203.022156 1474.639038 204.063339 1221.858521 204.102463 1673.972656 204.138062 1389.501465 205.085007 1113.392334 205.122086 1832.234009 211.047485 1080.523193 221.058624 1993.250488 221.078705 4725.058594 221.556213 1031.066528 222.078613 2182.674072 222.113022 46981.992188 222.149155 6773.355469 223.059296 1801.697998 223.092697 11475.813477 223.114197 1488.661743 223.133408 5466.852539 235.051971 999.60498 END IONS BEGIN IONS TITLE=CCMSLIB00016339404 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0266) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339404 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339404 SCANS=999 75.141167 879.721802 79.055038 993.591675 81.070747 1285.062134 81.570328 762.006104 83.050362 3503.184082 83.086861 975.613525 89.060181 8227.740234 90.949326 783.937988 91.05571 6270.141602 93.071281 3801.010254 95.050392 1753.004028 95.085983 1095.478516 97.065941 1222.2146 99.045555 5183.478516 101.060036 9136.068359 103.040184 5081.008301 107.086548 1929.110596 109.066231 1028.143433 111.045509 6485.454102 112.048843 1506.369751 113.060715 1566.350708 113.9645 1265.687012 116.243103 793.11261 116.967834 3519.405273 119.050591 4095.622559 120.073067 3747.195557 120.080879 71511.59375 121.066139 1011.282715 121.084961 3146.686523 122.098366 877.768066 123.081627 1751.710571 125.060875 1391.256104 127.0765 1009.444885 129.056229 5530.063477 131.050369 1242.847168 132.081558 1062.129395 133.086731 3140.444336 135.045013 1375.444458 135.081909 1606.406738 137.965439 1852.718384 140.14473 941.757996 141.959564 1349.456665 147.065887 1614.358398 149.024673 3678.187256 149.060989 3249.786377 155.974319 12038.890625 156.984482 6268.692871 156.99765 1146.260986 159.970276 1635.023926 163.112137 1081.66687 164.581894 1748.622803 165.056183 3475.178711 166.086029 43184.320312 168.999451 3614.236816 174.99556 3724.61792 176.071884 1207.584839 177.102188 15547.040039 177.956161 12480.177734 178.086227 7990.270996 178.124985 4118.64209 181.07399 1994.178589 182.963364 1369.529053 183.000671 875.492676 183.015778 4673.458984 183.100494 1857.387085 184.07605 1281.336304 197.03186 3634.898926 200.002609 3463.876221 200.975174 14549.226562 203.025574 932.457336 203.094437 4586.148926 204.097107 1007.539062 204.140457 1550.722412 206.082794 3877.71582 222.115524 11377.428711 222.152344 3738.532715 222.188339 4353.344238 223.047394 7266.355469 223.095413 3805.723389 223.112457 5770.500488 224.051895 1801.088623 224.093506 1700.023682 224.128265 6908.683105 225.042679 984.028259 END IONS BEGIN IONS TITLE=CCMSLIB00016339405 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0267) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339405 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339405 SCANS=1000 55.054874 1402.296387 56.05019 1273.089355 57.070572 1271.008301 58.065701 24112.732422 59.073586 2161.882324 60.045002 1734.660522 69.070335 5047.366211 70.065544 18111.585938 71.049583 1051.598145 71.068977 1036.308716 71.774147 852.896973 72.081108 17611.052734 73.028778 13316.308594 77.794365 842.907532 81.070023 1167.155762 84.044647 1403.079102 84.080963 23819.458984 86.096664 38607.789062 87.099876 1432.862061 88.039665 1023.031128 89.059753 7750.826172 90.976768 4162.624023 91.054329 11817.513672 93.070122 1007.373596 99.912064 980.572632 103.054283 1372.794189 107.048813 1466.877197 107.085777 1264.453247 110.071236 1506.069214 116.070724 8121.870605 119.049309 28366.226562 119.085571 1608.55896 120.08091 361773.21875 129.102402 17742.945312 130.08638 6316.486328 130.105988 1161.75415 131.049255 6407.117676 133.08577 1669.532104 134.096466 1312.431641 135.044113 8643.149414 137.096115 1094.186646 138.055237 1349.689209 143.117981 2100.082031 146.063553 77548.351562 147.112747 6080.548828 148.075104 1648.141235 149.023712 4505.130859 149.059784 8053.256836 157.134018 4461.024414 163.039246 10929.983398 166.086502 251757.375 175.085938 1328.411865 176.070312 1592.334106 176.980759 1470.449219 177.102417 84779.492188 178.122742 25867.439453 179.126343 2232.633301 195.123611 976.206543 198.126007 971.66571 199.996689 1985.634521 205.097809 2135.700439 221.092926 1729.532959 221.127625 4178.445801 222.078064 2529.269775 222.112427 61230.351562 223.110199 16420.763672 223.144608 4993.659668 225.04306 5576.265137 227.021881 1084.335205 232.139191 1894.176392 241.881485 1150.409546 END IONS BEGIN IONS TITLE=CCMSLIB00016339406 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0267) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339406 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339406 SCANS=1001 77.038956 29572.513672 91.054634 336683.375 93.065178 6299.102539 93.070221 57262.429688 95.049683 34698.117188 98.897461 5889.160156 102.048325 5183.786621 103.054428 272076.78125 104.070923 428406.1875 105.033981 47784.328125 105.045364 6256.023926 106.065674 7827.970215 111.968727 11761.69043 118.064636 8275.077148 120.080879 22522732.0 121.064835 374008.3125 121.084267 9841.493164 130.064911 23287.980469 131.049118 276764.84375 135.079819 25269.886719 139.923859 105487.75 148.075516 93090.84375 153.102325 7694.478027 157.935059 41495.054688 162.091171 6069064.0 163.075119 455451.375 164.55571 10827.930664 166.086151 17564.103516 172.0755 15177.119141 176.107681 25176.382812 178.554993 10783.855469 180.10173 5535870.0 180.950745 6041.074707 181.134247 42400.886719 190.086029 448053.0625 204.101578 28058.808594 222.111694 201383.296875 222.148239 12759.958008 END IONS BEGIN IONS TITLE=CCMSLIB00016339407 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0268) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339407 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339407 SCANS=1002 86.310211 1366.066406 88.275131 1320.034302 89.055748 1279.776978 91.054436 2154.959473 103.054077 2264.159668 103.578697 1538.217529 107.178421 1312.512695 111.968231 1704.296875 119.049477 2776.906982 120.080872 253429.546875 125.217148 1358.175537 131.049362 3111.00708 136.075562 2303.41748 139.963501 1986.19165 141.313019 1390.800171 163.038574 2506.287842 163.075806 1756.7948 166.086411 87217.796875 176.106949 16209.958984 178.123016 2750.787842 199.230881 1195.720947 222.058517 6300.422363 222.112274 18776.947266 222.148254 1567.225586 END IONS BEGIN IONS TITLE=CCMSLIB00016339408 PEPMASS=222.113 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.027) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339408 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339408 SCANS=1003 79.193871 1012.225586 79.194534 1583.485718 79.195206 1879.681641 79.195869 1691.320801 79.196541 1083.343506 90.841988 609.059509 90.842804 1949.649292 90.843628 3501.595215 90.844444 4308.709961 90.845268 3768.078125 90.846092 2305.840332 90.846909 1049.955566 103.050797 191.096115 103.051788 1205.656006 103.05278 4610.59375 103.053772 9309.980469 103.054764 14104.705078 103.055756 13275.121094 103.056747 8145.73291 103.057739 3433.265625 103.058731 472.414154 107.047813 1235.016724 107.048859 2150.844971 107.049911 2531.533936 107.050964 2193.741455 107.05201 1430.475464 120.07164 3529.574219 120.072884 7938.806152 120.074135 17433.873047 120.075378 20163.109375 120.07663 52432.496094 120.077881 185877.078125 120.079124 488378.46875 120.080376 814981.25 120.081619 982756.4375 120.08287 717674.625 120.084114 400785.40625 120.085365 125014.820312 120.086617 34793.042969 120.08786 16865.908203 120.089111 13480.361328 120.090355 3855.854004 120.091606 1078.354126 129.039368 1000.755493 129.040756 1758.497314 129.042145 2015.187866 129.043533 1613.043091 129.044937 886.772095 131.043625 78.28302 131.045044 1442.52771 131.046463 5789.527832 131.047897 11221.164062 131.049316 16384.966797 131.050735 14436.197266 131.052155 8723.52832 131.053589 3462.460449 131.055008 900.50116 131.977722 965.704163 131.979172 1759.18042 131.980606 2041.097778 131.98204 1618.318481 131.983475 810.330994 142.18837 1473.420532 142.189987 1936.111938 142.191589 2104.415039 142.193207 1847.416382 142.194809 1226.510864 142.597733 832.419678 142.59935 1578.717285 142.600967 2013.155762 142.60257 1888.198486 142.604187 1313.519897 149.053024 164.525024 149.054749 1569.067993 149.056473 5476.593262 149.058197 9987.598633 149.059921 13862.150391 149.061661 11635.045898 149.063385 6901.634277 149.065109 2623.922607 149.066833 443.626465 163.07074 944.430664 163.072708 2338.133789 163.074692 3691.134766 163.07666 4099.446777 163.078644 3317.561035 163.080612 1930.753418 163.082596 747.244446 166.070358 161.452698 166.072388 1740.002441 166.074417 5112.732422 166.076447 6825.161133 166.078476 13646.269531 166.080505 47380.785156 166.082535 151590.984375 166.084564 273131.5625 166.086594 377228.5 166.088623 316340.21875 166.090652 190049.859375 166.092682 73165.8125 166.094727 20005.171875 166.096756 7220.774414 166.098785 6331.110352 166.100815 2460.897705 166.102844 1385.339966 171.559662 891.574524 171.561798 1769.714478 171.563919 2255.583252 171.566055 2036.892212 171.568192 1305.333618 174.076523 1304.369507 174.078705 2006.936035 174.080887 2185.121094 174.083069 1726.802124 174.085236 978.914062 176.093719 979.193481 176.095932 1375.823853 176.098145 1852.141968 176.100357 6296.114258 176.102585 21808.375 176.104797 41950.429688 176.10701 61532.453125 176.109222 55908.589844 176.11145 34526.09375 176.113663 14809.414062 176.115875 3936.783203 176.118103 1269.228516 176.120316 994.503723 193.583664 1136.429199 193.586212 1864.560303 193.588776 2098.155273 193.591324 1692.006836 193.593887 911.398071 204.094467 855.302246 204.097229 2225.344971 204.100006 3573.071045 204.102768 3858.126709 204.10553 2841.006348 204.108292 1327.445557 222.061508 258.788727 222.064651 1495.209961 222.067795 5741.555664 222.070938 11319.765625 222.074066 16975.802734 222.077209 16101.208984 222.080353 10080.263672 222.083481 4564.44873 222.086624 1145.435425 222.089767 48.51157 222.102325 666.146057 222.105469 1539.827881 222.108612 3934.249268 222.111755 6077.229492 222.114883 5613.032227 222.118027 3385.225098 222.12117 1076.075317 END IONS BEGIN IONS TITLE=CCMSLIB00016339409 PEPMASS=222.114 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0273) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339409 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339409 SCANS=1004 79.055473 1530.652832 81.071037 2197.750488 83.050209 1916.362793 87.045227 1833.545288 89.060188 6840.495117 91.055573 4091.172363 93.071159 3615.054199 94.478722 808.446594 95.050125 3223.359863 97.065826 1046.487915 99.044983 2166.980957 101.061043 1479.33313 103.055496 937.041077 105.071236 3698.686768 107.050209 1073.814453 107.086899 4617.994629 109.065941 1701.802124 111.045593 1272.753662 113.964371 1941.870361 116.967514 5297.763184 119.050186 1692.109009 120.07312 5436.515625 120.080902 101862.773438 121.065804 3513.583984 121.084564 6569.609375 121.102715 1302.917969 123.04538 922.647766 123.081619 2017.323853 125.024681 855.764526 125.09716 1694.776733 131.050354 1459.305664 131.975815 1262.497681 132.959564 1804.209595 133.086807 1620.496704 133.772369 897.76532 135.081711 1637.611084 137.060303 1077.138672 137.097595 1098.506104 137.96524 1468.449341 138.986267 957.449829 139.077133 1254.995972 141.056671 1167.754883 142.982666 1070.208252 144.082443 5207.276367 145.066406 1058.356323 145.102814 1006.088867 147.790497 931.985107 149.061523 3738.657715 154.980804 1840.028198 155.976624 14427.211914 156.984131 6937.090332 156.998764 4480.579102 159.083069 1277.021973 163.040512 1700.383789 163.07637 1474.156006 165.056549 4202.389648 165.092407 1451.188965 166.073441 4524.990723 166.086075 70992.226562 167.069946 7625.763184 167.09166 3958.068359 168.997269 8020.506348 171.015198 4843.90625 172.991058 952.132996 174.995041 1796.168579 176.109467 3735.79126 177.102203 23087.865234 177.958496 10175.53125 178.088058 3714.27124 178.124557 3684.064209 180.998856 1076.673462 181.074783 977.080322 182.963181 1028.9552 183.012833 7891.257324 183.101196 4069.07666 187.098236 1752.311768 197.030731 3387.785889 200.0009 1493.909668 200.971848 12737.316406 203.024002 1054.096069 204.066284 4909.342773 205.125671 1203.379272 206.078613 7076.854492 222.050339 892.094421 222.077591 1611.298096 222.112 12479.061523 222.15239 3626.80542 223.047623 12510.380859 223.097763 9888.104492 223.115417 1742.009521 223.135117 2263.828857 224.052628 2127.616211 224.094238 4312.896484 224.131836 8670.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016339410 PEPMASS=222.116 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C3:0 (delta mass:56.0299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=VLDRFXZMCZDDPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339410 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339410 SCANS=1005 55.054733 1847.374756 56.050041 5092.387695 56.52396 1093.437866 58.065613 7339.901367 60.044823 10668.382812 61.028881 1020.070068 62.753613 783.241943 67.05452 1348.653442 69.070206 5368.011719 70.065361 21737.474609 72.044571 1951.074707 72.08107 20747.703125 73.052635 1285.424194 74.060249 16559.173828 81.033501 2050.362793 84.044434 27235.636719 84.080788 33476.542969 85.028328 1709.111816 85.047684 1201.874756 85.064758 1961.101318 86.059959 1027.50769 86.096451 60543.109375 87.044357 1822.266479 87.056099 898.424805 87.099678 1475.003296 88.039223 2559.278809 90.054779 3876.817139 91.054085 4111.157227 93.069794 4701.657715 94.064888 1214.234741 96.044449 7775.491211 97.028198 2282.45874 98.060074 9220.43457 99.043892 1324.027954 101.107231 1419.202393 102.055046 4861.331543 103.053917 9236.78125 104.106987 6921.507812 105.069969 3813.233887 107.049034 1835.818359 109.028572 2463.032959 110.060112 1209.682373 110.071449 6812.129395 114.055717 1698.148682 116.070908 2071.855469 119.049309 5087.791016 119.073112 16212.037109 120.080887 528738.375 121.040077 1107.296387 121.065506 3361.361816 121.07608 1572.940308 121.084282 27656.625 122.02697 1902.663452 122.059914 1309.495239 124.039726 1840.429321 126.055046 55015.367188 127.038986 4416.609375 127.058296 4341.527832 128.070969 1925.590576 129.069519 1756.352173 129.10231 23336.824219 130.049667 2003.775269 130.06546 6243.095703 130.086456 16549.800781 131.048615 1384.467407 132.080978 4928.585938 132.95929 1321.221924 133.031769 1162.815063 134.060135 1779.899048 135.044327 1464.172974 136.076187 3511.677002 137.045532 2064.402588 137.964523 1252.737305 138.055222 85957.03125 139.04985 1751.259766 139.059204 3872.834473 140.070877 4450.766113 141.066772 1063.728638 143.073166 3765.704346 143.117889 9056.266602 144.048477 1053.967896 144.065628 32901.347656 144.076828 1611.290649 144.081802 1181.388062 145.049637 6397.239746 145.069046 1492.549194 146.062714 1277.856445 147.112762 18917.273438 148.113663 1063.309937 155.974792 15269.999023 156.076569 3704.343994 156.98233 5643.447266 157.097305 1248.107178 157.133347 2072.417725 158.060104 3931.645264 158.081467 7670.908203 158.096222 43916.417969 159.076141 7724.342773 159.099609 6906.860352 160.076416 1361.197632 162.055817 1878.946899 163.038132 1480.791138 164.069626 1339.878418 165.054504 6856.290527 166.086212 1097.341675 168.065567 14546.787109 173.129074 4302.408203 174.993088 2422.869629 175.086655 1671.331177 175.119064 5161.228027 176.10701 264092.34375 177.110672 37510.886719 177.956924 10440.49707 178.071777 4619.314453 178.086258 5972.490234 178.122803 2526.639893 179.126068 1258.170532 181.980804 1152.957764 186.076187 21900.140625 187.078506 1540.14209 197.128494 1189.997559 199.990662 2176.022461 200.972778 14993.123047 201.123413 1219.220947 204.086578 17815.552734 205.095764 5278.538086 206.117599 1840.687622 221.087616 1172.941406 221.128632 1113.949707 222.112976 21923.320312 222.147461 1299.550171 223.108154 21052.638672 223.144913 2109.022217 224.051392 1631.225586 224.074982 1174.686646 224.128754 7432.509766 225.042191 1519.941895 226.154999 1433.091309 END IONS BEGIN IONS TITLE=CCMSLIB00016339411 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C5:0 (delta mass:84.0576) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C13H19NO2/c1-2-3-4-13(16)14-10-9-11-5-7-12(15)8-6-11/h5-8,15H,2-4,9-10H2,1H3,(H,14,16) INCHIAUX=PCOQWVBCOWOSPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339411 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339411 SCANS=1006 50.721523 890.708313 53.072216 789.585876 54.888416 843.202698 55.054771 4644.929199 55.734077 905.749207 56.965324 1589.80188 57.033997 1164.943604 57.070377 22488.107422 58.065617 17549.380859 59.049591 4637.396973 59.073471 1846.864868 62.736824 1073.227661 67.054581 14558.261719 69.033722 1571.586548 69.070259 5953.671387 71.049416 4435.124023 72.081085 8630.697266 77.038399 1076.858032 79.05452 7687.961914 79.250717 915.298523 80.049583 2300.201416 81.033508 4547.977051 81.070076 14512.367188 82.065247 70820.015625 83.049179 1537.325195 83.06871 1769.149414 83.085709 1356.042114 85.064812 24380.214844 86.068138 1433.52832 91.054276 16132.908203 93.069885 27846.378906 94.065155 27344.513672 94.072136 1310.30542 94.073326 1319.658813 95.049133 16905.033203 95.068604 1784.921387 95.085655 11677.27832 96.04464 1868.633423 97.028107 1475.321289 97.064835 2328.275635 97.100937 1164.22583 99.044296 1245.885132 99.079956 1433.820557 102.091316 3830.519043 103.05394 1906.936157 105.033531 51480.332031 105.04451 1706.348999 105.069977 9673.279297 106.036903 5400.563477 106.065346 1167.183105 107.048943 4892.98877 107.08564 16533.494141 108.044487 2053.147705 108.080589 1814.530029 109.06443 3493.48877 109.10099 9524.734375 109.577347 1036.671509 110.059998 68134.507812 111.043884 1166.737061 111.063232 1979.010254 111.080521 1428.65625 113.059593 23239.132812 117.069626 6249.203613 119.049034 20029.435547 119.085457 9673.017578 120.052406 1377.675293 120.080559 5474.145996 121.064735 600800.5625 121.100441 10401.931641 122.068085 58565.394531 122.07711 2053.34375 122.096405 1133.708252 123.080475 6838.006836 123.116814 3961.175781 124.075432 1072.766235 125.096031 2059.493408 128.107162 1941.243286 131.085678 4279.043945 132.080643 1573.754272 133.064865 1832.865479 133.088654 1173.109619 133.100906 6618.461426 134.096268 33642.097656 135.044006 5846.775879 135.080444 4070.918701 135.099884 2409.01416 135.116745 9468.155273 136.075897 1757.880981 137.05928 1332.830444 137.096436 1436.866943 138.054916 149756.203125 138.091232 164055.140625 139.059235 9005.335938 139.094696 15583.09668 143.085541 1079.057495 144.081284 1853.634277 145.064972 1409.308105 145.100922 5052.700684 147.08049 1382.034668 147.117111 6508.02002 148.111938 53624.648438 149.096252 2505.826172 149.115585 4456.886719 151.075043 1444.247925 153.090958 1528.049438 157.102005 1002.4599 159.116745 5728.257812 161.095917 1881.002075 161.132065 8378.624023 162.0914 33992.71875 163.038849 7167.327148 163.075027 1420.327393 163.096207 1920.050781 163.111557 6769.208008 163.148178 3972.511963 164.07077 1711.930176 165.091232 1277.140015 165.23407 1019.469055 166.050766 1248.976196 175.02742 4841.277832 175.075027 2342.724365 175.147308 1652.597046 176.106812 17719.431641 177.089996 2059.136719 177.112457 1251.258179 177.126038 1826.281494 177.139328 4625.541016 177.162674 1524.702881 178.087341 1021.023682 178.12262 18421.232422 181.134689 3268.313721 185.132599 2022.237427 187.148102 1940.820312 194.117462 111920.921875 194.76712 1053.800049 195.12085 17167.527344 195.149765 4347.33252 203.143158 4299.633789 203.179184 2198.002686 204.102264 6060.253418 205.133636 12336.704102 205.15799 2436.044922 221.044754 3919.09082 221.080399 2355.218018 221.152481 8453.702148 221.201218 27625.173828 222.112732 47400.253906 222.147827 40630.691406 222.202698 2134.904541 223.060455 1327.305298 223.093872 4454.621094 223.115097 4899.277832 223.131363 1862.044189 223.148102 5456.686523 223.168198 1297.040649 223.182358 1260.392944 225.043213 1118.258911 END IONS BEGIN IONS TITLE=CCMSLIB00016339412 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C5:0 (delta mass:84.0576) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C13H19NO2/c1-2-3-4-13(16)14-10-9-11-5-7-12(15)8-6-11/h5-8,15H,2-4,9-10H2,1H3,(H,14,16) INCHIAUX=PCOQWVBCOWOSPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339412 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339412 SCANS=1007 50.755005 1156.333862 51.023464 1422.375 53.038868 1605.373413 55.018353 6369.104492 55.054726 3641.525391 56.96529 3067.806396 57.070332 1242320.25 58.073669 25774.753906 59.049633 2649.463379 64.997597 1449.58667 65.038918 2419.335938 67.054726 6173.179199 69.070137 6524.921875 70.02903 3596.844238 70.065323 2191.866455 71.0494 11057.857422 73.028595 1554.539185 74.096725 6330.657715 77.038818 7876.567383 79.05426 7489.46875 80.049583 3738.500977 81.033844 2027.975586 81.069901 11670.044922 83.048965 1472.753174 83.085869 1623.384277 83.472641 1476.768921 84.080719 2010.134277 85.064857 125975.414062 86.06813 2329.833496 86.096664 2637.191162 87.04425 3116.385254 89.05983 1728.173828 91.054161 63366.726562 93.069878 164527.515625 94.065147 21360.699219 94.073418 5939.141602 95.049049 28763.511719 95.085449 11358.161133 97.064682 2121.625732 97.100952 2614.968018 99.131447 1500.706177 101.059898 3448.24292 102.091293 73160.445312 103.054131 67080.148438 104.05719 1663.810425 105.044678 1674.316528 105.07003 10713.771484 106.065346 3170.026367 107.005234 2116.185547 107.049568 3292.252197 107.085297 5852.585938 108.044907 2134.509521 108.080437 2426.980713 109.063873 1623.427979 119.08564 11705.491211 120.056618 2039.27124 120.080971 17826.029297 121.064781 6075092.0 122.068062 207906.65625 123.080406 2865.61499 123.11692 1756.393066 128.106827 22680.019531 130.064667 2745.954102 131.085464 3458.693604 133.064651 2048.275391 133.100784 2699.325195 134.096558 3846.459717 135.067337 2282.332031 135.080002 2767.520264 136.07515 11135.541016 137.096222 2192.046875 138.091339 1898013.0 139.094788 67694.460938 139.112076 10028.100586 142.851059 1737.30603 145.101074 1919.900024 147.117493 2066.625732 148.075928 2946.477783 151.075531 2399.599365 159.117096 6132.038086 161.132935 16480.410156 162.044128 2600.816406 162.091278 2980.05957 162.136108 2964.214844 163.075058 3021.799805 163.112396 2406.349854 175.027832 2011.377075 175.111496 2059.431641 175.148972 2454.084473 176.106995 11518.618164 176.143326 44127.109375 187.111755 2222.132324 189.094498 1989.026367 203.143204 2134.988037 204.101837 2584.805664 204.138229 20331.675781 221.152054 2863.173584 222.148926 660224.3125 223.132767 2054.779541 223.151917 40525.421875 223.180939 6229.816895 END IONS BEGIN IONS TITLE=CCMSLIB00016339413 PEPMASS=224.09 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0088) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339413 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339413 SCANS=1008 79.203758 0.0 79.204422 0.0 79.205093 0.0 87.553421 0.0 87.554199 0.0 87.554977 0.0 87.558083 2228.560791 87.561172 0.0 87.561951 0.0 87.562729 0.0 91.048203 0.0 91.049026 0.0 91.04985 0.0 91.054794 10927.355469 91.0597 0.0 91.060532 0.0 91.061356 0.0 97.256424 0.0 97.257332 0.0 97.25824 0.0 97.261879 1937.913452 97.265495 0.0 97.266403 0.0 97.267311 0.0 102.048187 0.0 102.049164 0.0 102.05014 0.0 102.055031 7724.084473 102.059738 0.0 102.060722 0.0 102.061699 0.0 105.025581 0.0 105.026604 0.0 105.027626 0.0 105.033752 57642.421875 105.041061 0.0 105.042084 0.0 105.043106 0.0 105.06353 0.0 105.064552 0.0 105.065575 0.0 105.069656 2128.407471 105.073715 0.0 105.074738 0.0 105.07576 0.0 110.053955 0.0 110.055054 0.0 110.056145 0.0 110.060532 2789.972412 110.064911 0.0 110.066002 0.0 110.067101 0.0 119.038963 0.0 119.040199 0.0 119.041428 0.0 119.04882 41596.472656 119.057388 0.0 119.058617 0.0 119.059853 0.0 121.056252 0.0 121.057518 0.0 121.058777 0.0 121.065094 2625.328369 121.070137 0.0 121.071404 0.0 121.07267 0.0 123.035942 0.0 123.037231 0.0 123.038528 0.0 123.043709 2943.647217 123.048836 0.0 123.050125 0.0 123.051422 0.0 132.198898 0.0 132.200348 0.0 132.201782 0.0 132.20755 2003.078247 132.213303 0.0 132.214737 0.0 132.216187 0.0 136.058884 0.0 136.060394 0.0 136.061905 0.0 136.0634 0.0 136.064911 0.0 136.066422 0.0 136.075363 177161.625 136.0905 0.0 136.09201 0.0 136.093506 0.0 137.954178 0.0 137.955704 0.0 137.957245 0.0 137.964935 2840.456055 137.97113 0.0 137.972672 0.0 137.974213 0.0 153.948578 0.0 153.950394 0.0 153.952209 0.0 153.959457 2452.091309 153.966705 0.0 153.968506 0.0 153.970322 0.0 154.073669 0.0 154.075485 0.0 154.077301 0.0 154.08638 2836.643066 154.093445 0.0 154.095261 0.0 154.097076 0.0 155.959106 0.0 155.960953 0.0 155.962799 0.0 155.973892 23854.429688 155.985214 0.0 155.987061 0.0 155.988922 0.0 156.969254 0.0 156.971115 0.0 156.972977 0.0 156.982315 9974.583984 156.991623 0.0 156.993484 0.0 156.995361 0.0 159.933716 0.0 159.935638 0.0 159.937561 0.0 159.945236 2231.031982 159.952957 0.0 159.95488 0.0 159.956787 0.0 164.054062 0.0 164.056046 0.0 164.058044 0.0 164.070007 27269.412109 164.081863 0.0 164.083847 0.0 164.085846 0.0 165.039001 0.0 165.041 0.0 165.043015 0.0 165.055084 26067.572266 165.067307 0.0 165.069305 0.0 165.07132 0.0 177.938629 0.0 177.940887 0.0 177.94313 0.0 177.95665 13310.777344 177.967331 0.0 177.969574 0.0 177.971832 0.0 178.06871 0.0 178.070969 0.0 178.073227 0.0 178.086746 16808.986328 178.100769 0.0 178.103027 0.0 178.10527 0.0 182.056808 0.0 182.059128 0.0 182.061462 0.0 182.080109 123773.398438 182.101273 0.0 182.103607 0.0 182.105942 0.0 200.951889 0.0 200.95459 0.0 200.957291 0.0 200.973511 9874.748047 200.987061 0.0 200.989761 0.0 200.992462 0.0 206.065231 0.0 206.068024 0.0 206.070831 0.0 206.082062 2709.9021 206.093277 0.0 206.096085 0.0 206.098892 0.0 207.059265 0.0 207.062103 0.0 207.064926 0.0 207.076233 2872.19165 207.101669 4443.728027 207.115814 0.0 207.118652 0.0 207.121475 0.0 224.029251 0.0 224.03244 0.0 224.035614 0.0 224.051529 8755.995117 224.067429 0.0 224.070602 0.0 224.073792 0.0 224.099243 0.0 224.102432 0.0 224.105606 0.0 224.127884 24448.621094 224.142715 0.0 224.145905 0.0 224.149078 0.0 224.152267 0.0 226.016479 0.0 226.019714 0.0 226.022934 0.0 226.026154 0.0 226.042267 14661.169922 226.061615 0.0 226.064835 0.0 226.068069 0.0 247.466385 0.0 247.470078 0.0 247.47377 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339414 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0097) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339414 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339414 SCANS=1009 50.610054 733.449646 53.309368 794.030273 55.018471 1417.823608 55.054798 4573.224609 56.96529 6122.851562 57.034088 1143.110229 57.070431 1655.971558 58.065681 1640.908691 60.081341 1331.145264 67.054726 1498.820312 69.03392 1822.377319 69.070244 1373.477417 70.065414 1927.258057 71.049454 1572.14502 72.080917 1974.747559 72.937462 1681.86853 73.028671 4392.928223 73.065208 1096.965942 79.054512 1694.885742 81.033737 1047.631348 81.070068 4697.390137 82.065346 1838.016602 83.049187 5357.770508 84.080917 8756.303711 84.938148 943.837769 85.064865 1295.453003 85.893562 991.499634 90.947823 1982.570679 91.054321 6356.728027 93.06987 6287.314453 95.049118 4405.276855 95.08548 4873.383789 97.027817 1222.181641 97.064857 1719.876953 99.044258 1073.340088 99.080414 1086.208496 100.07576 2031.493774 101.059937 7168.279785 102.948029 1907.384766 103.038689 1037.818848 105.033684 6985.958984 105.069847 4096.677246 107.049377 1465.224854 107.085472 3713.8479 108.044022 4051.014648 109.064865 4313.005859 109.101456 2138.137939 110.096413 1220.550293 111.044449 3534.588379 111.983833 886.908142 112.111725 971.611511 113.963722 23802.654297 114.948425 2378.55835 117.069489 1063.479126 119.049133 12693.957031 119.085823 1906.959961 120.080864 2323.744385 121.028381 1416.402222 121.064957 9076.198242 121.101143 1492.920044 122.486565 983.775024 123.044182 12575.936523 123.052597 1457.339355 123.080032 2462.017334 125.060158 1198.645996 125.070984 6389.08252 125.963882 1028.907593 129.102478 2009.626587 130.982178 3194.008545 131.974014 7743.390625 132.958481 4989.96582 133.065247 1260.114014 133.101181 4081.779785 134.902908 1110.272949 135.080048 2315.057373 135.116745 1547.888428 136.075699 266473.9375 137.060104 7258.202637 137.079224 21144.083984 137.095551 1355.290771 137.963959 11366.196289 139.038925 4166.39502 141.958557 13472.524414 147.044006 9144.807617 147.080475 1083.223633 147.115967 1224.124878 148.047363 1146.098633 149.023407 18488.722656 149.09671 2150.189209 151.075089 1187.1073 151.111282 1067.518677 151.951248 1431.53894 153.958908 5128.279785 155.974823 53953.203125 156.984375 15048.282227 157.983841 934.611267 159.080673 2085.263916 159.94606 6292.601074 159.968933 13013.217773 160.989487 6034.120117 161.096039 4753.807617 162.090805 1199.561401 163.075623 3956.58252 163.111633 1334.441284 164.070404 1753.113525 165.054703 79023.75 165.091003 4481.041992 166.058014 8792.399414 166.086945 1491.720581 167.07074 1327.280029 174.993805 7070.530273 176.952271 1268.921509 176.990692 7973.447266 177.054184 4139.535156 177.091217 5683.038574 177.956482 32781.761719 178.086243 66275.296875 178.957245 4297.455078 178.986877 1235.929321 179.000534 19087.728516 179.070572 3669.448975 179.089569 8173.187988 179.10498 2038.190796 180.102112 5811.48584 181.085526 1437.15332 182.081192 72679.546875 182.11676 1524.599731 182.961807 6248.983887 183.007324 1691.167603 183.084457 6176.831055 183.963654 948.78595 184.0056 33764.738281 188.070877 1176.812988 189.09108 2223.79834 189.163467 1269.680176 189.451233 1014.219971 190.085999 1551.658447 195.000076 24501.275391 195.101929 1869.442383 196.002716 1353.806763 197.128647 5020.147949 199.996307 2006.558594 200.972321 50163.15625 201.022842 5177.078613 201.974304 8352.731445 202.016144 25478.443359 202.036728 2228.800537 202.056564 1101.180176 205.094147 4768.035645 206.081223 6185.209473 207.061752 11301.511719 207.08197 1184.517456 207.099274 2610.621338 207.115479 3776.578369 208.096222 10691.664062 213.011154 4603.020508 223.06163 5035.424316 223.106003 14210.921875 223.145981 1899.707397 224.09259 4207.007324 224.109985 1107.727051 224.128738 24427.367188 225.043427 22223.523438 225.072769 18318.160156 225.087982 1465.869873 225.125671 25918.517578 226.043457 5415.464355 227.022034 3988.009521 227.04213 1448.97168 END IONS BEGIN IONS TITLE=CCMSLIB00016339415 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0098) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339415 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339415 SCANS=1010 51.115658 979.403748 51.627243 1123.73999 55.018612 5238.123047 55.054974 5925.263672 56.965523 2567.691162 57.034164 2141.895996 58.06583 6685.204102 59.049675 4847.452637 60.081482 1432.06189 61.011108 1659.643921 61.028812 1199.50354 65.039223 1562.323486 66.309036 1049.689575 67.054863 8486.158203 69.034126 1755.119019 69.070358 11972.90918 70.06572 7929.575684 71.04966 6499.929199 73.028809 1383.652832 74.006599 1417.917969 79.054596 6861.715332 80.049988 1635.505127 81.033791 19652.892578 81.070145 35509.375 82.065445 2641.791504 82.073425 2947.433105 83.049446 5767.233398 84.04451 5043.944336 84.081009 6479.817871 85.028831 8697.654297 85.065094 9074.664062 87.044243 2042.880615 87.942368 1347.137939 88.039406 2322.628174 90.055313 1832.016968 90.467674 1146.982666 91.054337 29769.769531 91.059692 1617.768677 93.069923 12773.262695 94.065651 4893.458984 95.01313 1928.850464 95.049347 12336.492188 95.085709 41243.414062 96.044846 3198.085693 96.081078 1807.200684 96.089317 2863.329346 97.028679 1323.316895 97.065048 5425.790039 98.060341 6070.109375 98.096581 2883.810303 98.975662 8102.568848 99.044289 6490.005371 99.080734 6305.071777 100.075821 1878.281372 101.02343 1320.907593 101.05983 2303.958008 103.054329 9689.31543 105.033783 2591.706299 105.069962 21593.412109 106.050095 2324.409668 107.049164 11019.224609 107.085716 6708.80957 108.081551 1593.630493 109.028542 2172.787354 109.065353 5906.338379 109.076393 4758.140625 109.101051 2252.053711 110.060165 3244.508789 111.044327 8922.345703 113.059822 2604.405273 113.070877 8093.79541 113.964348 1812.639038 114.055412 1785.79834 115.075798 1804.995972 116.071327 2011.843872 116.98616 3172.43335 117.070206 5955.846191 118.065155 7979.583008 119.049431 41002.882812 119.0858 8365.010742 120.011459 2340.216309 120.080971 344409.875 121.028534 32742.902344 121.065575 10218.863281 121.076187 12952.543945 121.084328 47174.484375 121.10157 7336.899902 122.03167 2377.820801 122.06012 2268.019287 122.068382 1483.382568 122.097137 1967.370361 123.044228 42903.214844 123.080566 47797.0625 123.11673 1833.305054 124.039459 2333.277588 124.075859 6682.79834 124.084236 5427.006348 125.023407 6274.913086 125.07135 2484.696289 126.027138 1715.359375 126.055183 2699.818359 126.091728 1585.336182 128.062012 1578.225464 130.05072 1833.19458 131.049255 25365.185547 131.059296 2267.251465 131.085464 6864.991699 132.044479 21466.929688 132.053131 2090.718018 132.080688 2822.006104 133.047852 1715.781494 133.065063 2738.143311 133.075851 2959.401123 133.101074 1841.567627 134.059906 6243.196289 134.096939 1662.987061 135.04483 1503.07605 135.081039 9005.486328 135.090302 1992.207275 136.075912 805745.875 137.059723 8495.439453 137.070236 1957.930542 137.079544 26508.945312 137.095917 1730.324219 138.054138 1632.899658 139.039108 2609.868408 140.070618 8003.904785 141.09108 21031.378906 141.101334 2154.112549 141.958466 1630.734253 142.095245 2074.035889 143.08548 5389.843262 145.065552 2527.297363 145.076569 2534.69165 145.101181 5254.055176 146.060516 2535.284912 147.044327 35283.597656 147.080429 4998.008789 147.091782 9328.337891 149.023605 21558.316406 149.059875 6961.537598 149.07106 57227.664062 149.096237 8751.066406 149.106873 1471.461182 150.055115 5958.226074 150.091492 4882.624023 151.050354 6620.333008 151.075439 5921.861816 152.060913 1269.536743 152.071106 15098.203125 153.055054 4916.898438 155.069946 2271.183594 155.974731 8584.65625 159.080444 5626.160645 159.970047 1715.034912 160.075439 11285.831055 160.112305 150638.28125 161.06044 8051.302734 161.072067 2956.617676 161.095978 8042.192871 161.106186 1981.219116 161.117188 2532.790283 162.054688 2973.342285 162.091537 1904.926147 163.06279 3149.817139 163.0755 20024.097656 163.087067 4090.679443 163.111343 1237.451904 163.14827 2961.037598 164.056885 5960.436035 164.070572 9376.164062 164.107071 3164.600586 165.054886 229685.828125 165.090942 5459.872559 165.126923 1468.163696 166.058105 7773.869629 166.086365 8959.512695 167.534698 1176.901733 168.064423 1671.860107 168.786377 1174.668579 174.993942 1981.52771 177.052979 3895.702148 177.06604 8343.245117 177.089188 3014.692383 177.102402 8630.96875 177.956772 2969.213623 178.086502 207163.0625 178.122726 171342.484375 178.135696 2863.874023 179.069855 8455.647461 179.078903 2096.318359 179.083832 2097.891602 179.091217 2901.594482 179.104675 2814.645264 179.117691 1665.295166 179.12822 3863.632568 180.064667 2049.721924 180.101776 2361.947266 180.138733 2302.025146 181.072159 4393.755859 181.085953 6109.631348 182.081451 178385.390625 183.084579 5711.408691 187.148087 1792.882812 188.070709 13477.72168 188.107315 11893.114258 189.103958 14181.163086 190.986496 7060.750977 195.112778 2697.114502 196.096542 2793.634033 197.091797 2195.846436 197.129501 1333.370239 200.972076 5969.153809 201.007019 2747.045898 205.086212 20329.601562 205.119186 1558.769775 206.080917 53869.578125 206.117737 70052.117188 207.030411 1775.755493 207.077057 7073.555176 207.114624 21444.558594 209.06778 1644.76416 210.062744 9714.90918 223.058319 14229.511719 223.076065 2617.506836 223.111664 23443.716797 223.14357 18623.552734 224.092422 113271.609375 224.128128 197284.28125 224.16481 25844.328125 225.072571 7624.275879 225.089081 6077.588867 225.124237 64572.003906 225.159805 3594.616211 226.038132 5818.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016339416 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.01) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339416 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339416 SCANS=1011 50.543812 3589.787842 50.812965 3930.673584 52.649555 2646.875732 53.422894 3109.61499 59.716045 2912.827881 60.045166 29768.521484 60.103561 2945.151367 62.71228 3140.767822 87.926407 3752.185303 93.509178 4234.62207 122.284531 3845.539795 136.075256 135959.203125 156.258667 4505.846191 165.053802 35751.738281 178.085953 28877.152344 178.099869 5720.159668 182.080475 42017.257812 206.117645 6211.280762 224.090332 6116.13623 224.126862 7539.286621 229.415848 3761.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016339417 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.01) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339417 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339417 SCANS=1012 55.67271 1965.021606 56.965141 2887.848877 58.065426 27206.664062 60.080978 16365.123047 61.603226 1518.324463 62.188034 1550.795166 72.937172 13945.203125 79.054337 11314.299805 81.136726 1764.594727 83.624237 1972.321533 90.947601 3254.587158 91.054237 7292.859375 93.069954 31156.085938 99.988403 2079.977783 107.049202 1864.535522 109.958954 3902.322266 113.963737 80883.546875 119.048996 21162.162109 120.080986 2528.210205 121.064568 35222.695312 123.044075 22537.169922 125.961472 2046.819214 131.001358 7045.343262 131.974136 31556.363281 136.075684 1124459.5 137.964203 2670.018066 141.920929 83361.664062 141.958588 96442.476562 144.80809 2042.265625 144.961823 1989.83667 147.043762 21974.658203 149.012115 29438.302734 151.234818 1931.649536 153.959625 10507.705078 154.990295 3106.891357 155.974609 40218.1875 156.982773 15384.818359 159.931778 39101.222656 159.944656 2854.040527 159.969162 98216.929688 164.984177 3312.793457 165.054657 444306.8125 167.02301 3697.321777 170.976639 4014.083984 173.077026 2073.945557 174.993317 7136.451172 177.95607 25671.15625 178.086182 240230.390625 181.979645 2605.185059 182.081146 294645.09375 182.950058 27920.246094 182.975952 3489.238281 200.972137 26292.832031 200.98642 3092.693604 201.071442 13498.832031 201.971817 2095.789307 206.080933 3749.651123 222.896179 2040.013062 223.049026 3642.308838 224.12793 182615.25 225.065903 2437.366211 END IONS BEGIN IONS TITLE=CCMSLIB00016339418 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0101) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339418 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339418 SCANS=1013 52.598866 2896.590576 53.304935 3654.550781 58.750668 2911.492432 69.507523 3207.669189 70.862793 3053.468994 77.215836 3462.906738 85.051422 3652.358154 87.778999 3242.128906 119.048836 10473.885742 123.04409 8777.106445 136.075226 256167.84375 147.043518 7027.660645 165.054092 64504.992188 178.085403 50244.707031 182.080627 70241.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016339419 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0101) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339419 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339419 SCANS=1014 51.836372 2600.946777 54.626595 2063.892578 67.045013 1994.785522 67.398621 2776.801514 70.211082 2425.361816 72.937805 3200.963867 77.610359 2093.100098 79.007179 2111.586426 82.700142 2270.316406 85.001411 2136.940918 97.288788 2281.91748 97.96917 8705.078125 102.948601 3028.943604 106.597809 2688.925293 113.964035 30623.560547 114.948586 2675.581543 119.049507 4832.393066 123.044342 5436.71582 131.974136 5748.186035 136.075851 168207.078125 137.964355 14120.689453 141.958679 43804.339844 147.044144 3301.51416 148.241409 2507.063232 153.958389 5403.573242 155.975067 26392.253906 156.982666 16521.841797 159.945908 13034.666016 159.969223 31561.693359 165.047485 4195.545898 165.054764 47477.242188 174.99295 6523.182617 175.424622 2386.399902 176.980698 5976.293945 177.95639 23242.011719 177.980362 5505.32959 178.08638 56320.453125 182.08139 51877.105469 182.902451 7567.673828 182.9617 6735.999512 182.984985 3105.993652 199.997269 4505.71875 200.972382 55930.78125 200.996658 9184.904297 206.08165 2747.493652 217.96402 2822.358887 219.269989 5165.852539 223.919403 3319.63916 225.757996 3178.807617 226.043625 4052.301025 END IONS BEGIN IONS TITLE=CCMSLIB00016339420 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0101) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339420 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339420 SCANS=1015 76.039948 2264.863037 84.044975 4419.555176 84.081245 21954.960938 86.096855 31910.447266 87.100456 2576.717529 91.054588 14775.182617 105.754242 2114.307861 107.049416 13449.80957 111.968544 31024.714844 115.883583 1976.991699 118.065392 3778.441162 119.049057 16477.617188 121.028358 11302.513672 123.04406 10455.597656 129.102173 18575.859375 129.97879 20986.101562 130.065079 2555.137451 135.042999 3019.724121 136.075577 525651.4375 137.964111 2255.731201 145.383011 2922.901123 147.043762 8225.134766 147.11322 4094.206787 150.055145 2866.307617 155.974716 23708.234375 156.970367 2407.23877 156.982056 15710.486328 164.070572 4890.678711 165.040543 5214.522461 165.054459 151780.296875 173.128311 3094.779541 174.993378 10388.189453 177.956085 10675.813477 178.086029 278443.09375 182.080948 242472.046875 189.06041 2398.061768 197.938538 2558.006104 200.972015 45993.476562 201.023071 18040.833984 203.696747 2528.468018 206.080536 8782.615234 224.054932 15904.205078 224.091339 21254.580078 224.127472 10579.178711 224.147049 3111.067139 224.176559 7414.67627 END IONS BEGIN IONS TITLE=CCMSLIB00016339421 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0101) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339421 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339421 SCANS=1016 55.0186 2678.52124 55.054901 2709.367188 57.034195 1948.876343 57.281162 1205.341187 58.995594 1506.979004 60.04504 2512.925293 65.005905 1442.686157 67.054703 10212.969727 68.050125 1146.781738 69.034103 6069.853027 69.07032 3023.001221 71.0495 2365.955811 71.085884 1339.326782 74.096855 1777.977661 75.026611 16148.066406 79.054466 10837.386719 80.050385 1715.874756 80.114166 1153.163086 81.033791 2340.44751 81.070107 64294.796875 82.073471 6045.160156 83.0494 1132.224487 84.044685 5886.651855 85.028481 9202.044922 85.064781 2755.754639 86.096649 1772.315552 86.989906 2334.871582 88.03949 1601.147461 89.023605 1703.614868 89.041748 1423.934937 90.055183 5103.509277 90.436844 1217.626709 91.054329 30807.097656 93.070045 17202.484375 95.049423 11089.794922 95.085632 50317.667969 95.091492 2201.188721 96.088989 5608.522461 97.064926 5218.978516 99.044365 1596.591431 99.080589 65811.546875 100.083763 9140.992188 102.054939 1579.594604 103.05439 2153.886475 105.033653 29096.605469 105.044579 1807.217407 105.070015 5170.209961 106.036873 2918.106445 106.050064 1926.282349 107.040565 2490.219971 107.049339 20363.263672 107.085579 6052.665039 108.841728 1383.065186 109.065125 5684.14209 109.101387 2845.744629 111.044037 1939.319946 112.075829 18137.994141 113.059784 1553.168945 117.070053 4927.78125 119.049309 65280.28125 119.085922 4529.472656 120.081001 9185.811523 121.065002 13526.490234 121.101151 7215.308594 123.044228 61594.351562 123.080574 68474.398438 124.084015 6231.699707 129.068771 1237.982544 130.049942 2940.35376 131.049255 12063.325195 131.085602 7141.374512 133.065369 1978.883179 133.10144 2264.444336 135.080414 3135.228271 136.075882 1342495.0 137.060532 12433.698242 137.079285 44221.289062 137.095612 1971.699829 139.038895 2137.914062 139.075195 1701.834106 140.016373 1883.263184 141.091049 35868.242188 142.094299 5192.185547 145.065002 1692.562622 147.044189 46988.058594 147.080612 2874.73877 148.047745 1693.758911 149.023529 2919.006592 149.060226 9199.113281 149.096909 2901.078857 150.055298 2893.264893 150.091019 1571.993164 151.049805 1732.262451 152.070572 1385.955322 159.081268 1742.521973 159.102264 4363.844238 159.115433 1387.257935 160.079391 26701.796875 161.060883 2126.960449 161.096329 5141.544434 163.076309 12950.198242 163.148331 2582.508789 164.070053 2867.099854 165.054886 357669.125 166.032715 14425.026367 166.057999 11178.556641 166.085724 1794.414307 177.090439 4338.827637 178.086441 289907.625 179.070297 6072.735352 179.089493 12892.405273 179.104584 2701.6521 181.042923 2318.39502 181.085312 11360.345703 182.081375 271023.28125 183.068634 1648.088745 183.084381 13017.599609 187.07663 1280.85144 189.090683 2680.18335 197.126724 1151.799805 205.087769 13159.227539 205.158386 1305.126831 206.081711 8324.392578 206.118027 6698.137207 207.115662 2161.637451 208.042374 13238.087891 222.460083 1474.939209 223.060806 1791.942749 223.097061 1484.618286 223.112137 1773.58728 223.143295 8924.033203 224.036102 2756.034668 224.090912 9268.301758 224.126175 12622.220703 224.164154 2168.849121 225.072708 3009.390137 225.096222 1632.411011 225.123749 5015.180176 235.068588 1252.064941 END IONS BEGIN IONS TITLE=CCMSLIB00016339422 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0102) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339422 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339422 SCANS=1017 52.052368 737.407288 55.054764 1993.529297 55.458145 1021.400024 56.965298 14482.195312 57.033886 1094.759277 57.070255 1507.972778 58.06559 1019.132629 58.995346 1228.556885 59.049534 11498.317383 60.044796 1980.313477 60.081299 1456.772461 60.976341 1159.630005 62.060261 1354.724976 63.774952 1006.858337 64.34729 911.070374 67.05468 1558.204956 67.218864 802.080627 68.069244 980.351257 69.070312 1164.970703 70.065331 1636.113647 70.957893 1027.691162 72.081039 6320.912109 72.631783 1135.313843 73.028664 27741.259766 74.032051 1651.378662 74.060371 2226.381592 75.044273 20537.847656 79.05426 1949.586792 80.651749 946.152222 81.069809 1522.026855 82.065369 979.790649 83.049347 1566.572021 84.044464 1585.326416 84.08091 4122.837891 84.959785 23181.367188 85.028496 10523.0625 86.096519 7584.765137 86.989845 1238.664062 87.044167 15988.523438 89.059669 29182.162109 90.063316 1021.710449 91.054199 2006.933716 93.069901 4684.876465 95.049088 2260.948975 95.085602 2483.962158 102.969978 5048.094727 103.038872 1394.660522 103.075417 5696.038574 107.069534 1309.10791 107.085617 1148.27417 111.043732 1494.387573 113.963501 2619.998779 114.066139 1138.451904 116.986694 1066.054565 117.054573 31120.798828 118.057747 1618.738037 119.049217 6154.831543 120.080757 23618.806641 120.980881 1086.489258 121.064758 10920.811523 121.085632 10994.828125 122.060043 1633.660278 123.044044 5566.887207 126.98394 1147.322266 127.038857 2327.077881 128.986084 1067.323486 129.054489 1645.521851 131.070007 9847.655273 132.958481 1764.935913 133.085938 14980.401367 136.036346 1310.015503 136.075699 134145.25 136.112305 2485.193604 137.078979 5077.884277 137.963684 2060.080811 138.05545 1198.908081 141.958771 1728.685913 142.938858 1759.665771 147.043961 4258.687012 148.11293 1239.214233 153.13855 1852.066406 155.603912 1869.88916 155.974503 16094.826172 156.983673 3319.901611 159.968307 1358.197144 161.957718 1577.007568 162.111893 1175.406494 162.956848 1113.200317 164.069733 1640.244507 165.054764 37167.988281 166.086502 9930.392578 169.236267 1196.803223 172.952805 1242.215942 175.028366 1863.086792 176.980423 19753.794922 177.102158 1487.106079 177.956482 9411.754883 177.980606 1714.210815 178.086227 30843.753906 179.118011 1541.417236 181.133652 1525.161133 182.081192 30139.417969 182.902145 4363.651367 182.996231 8873.394531 183.032654 8861.810547 189.043381 1329.607666 189.059891 1199.834717 189.075577 1755.809814 195.122192 2286.830811 195.148834 7167.250488 195.944519 1450.296509 196.027771 9456.505859 196.132965 1220.51001 196.15126 1398.774658 199.996094 12751.495117 200.970901 11270.549805 201.006805 24958.662109 201.043304 13701.317383 202.039017 1986.344482 207.122726 5235.012207 214.038849 2623.962891 218.948013 1923.894409 218.997772 1317.228149 219.016327 7847.379395 219.053833 1890.322632 221.923813 1764.786011 223.075012 1815.693359 223.094406 9281.797852 223.112061 2069.560059 223.143021 13098.291016 223.180084 2483.362793 223.968658 1402.046875 224.092896 5296.839844 224.126617 15814.657227 224.178024 10599.586914 225.073578 1814.591431 225.109009 22120.966797 225.15889 5033.167969 230.930298 1380.93396 232.932877 1648.622437 240.018829 1394.65918 241.978226 4281.145996 END IONS BEGIN IONS TITLE=CCMSLIB00016339423 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339423 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339423 SCANS=1018 51.530155 827.960999 53.377155 820.202576 56.965305 854.747253 59.049763 1536.723145 60.096115 823.963318 66.768036 1018.551086 70.06543 4277.780273 83.903053 984.26355 84.080765 4463.859375 87.044395 3691.288086 89.0597 1368.274048 91.053993 2474.802979 93.146179 949.598389 103.075378 1465.155884 107.049171 1143.168091 113.963463 4525.762695 114.948105 1557.449463 119.04921 7756.439453 120.958702 1218.233521 123.043877 6666.6875 123.641174 943.489441 132.959305 1697.213867 134.096176 7789.012207 136.075684 168880.625 137.078979 6711.091309 137.964233 3996.192139 138.964508 1006.675476 141.958954 1678.109619 147.044342 6458.166016 155.974579 23121.753906 156.982254 4589.916016 159.969086 4682.155273 161.107346 8325.09668 165.054688 44317.1875 170.321899 1255.705566 172.338165 1033.815186 172.952194 1186.899292 174.993256 1523.411011 177.956329 14802.160156 178.086182 32642.541016 178.956909 1350.262451 179.091141 1080.894775 182.081177 34337.292969 189.992035 944.30127 197.129181 1403.653564 200.972427 12615.523438 201.974777 1376.65979 224.140747 1765.824097 225.106339 7212.800781 225.195282 1185.648315 226.744598 1155.693726 END IONS BEGIN IONS TITLE=CCMSLIB00016339424 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339424 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339424 SCANS=1019 51.672226 564.059387 52.587177 504.326447 54.272129 527.966614 56.42244 510.610504 57.481506 540.142151 58.06559 687.020813 58.760609 520.946716 62.98225 820.325806 63.916588 514.330078 64.141853 509.824921 66.361465 615.628784 72.93737 2822.116943 74.657608 518.902954 79.453423 670.47345 84.959801 2469.487061 85.710045 523.452515 88.94017 627.048889 90.9767 1148.428467 93.069901 2402.852295 103.22187 534.93927 104.992447 13228.476562 110.158096 608.728149 113.963905 6443.1875 116.992439 1008.114441 119.049484 2518.918945 121.06501 820.24823 123.044769 654.99823 131.974533 1089.334595 136.076157 34337.089844 137.079605 3226.875977 137.964401 1231.264893 141.958832 7236.621582 153.064484 667.953125 153.959427 2493.196289 154.122681 790.196838 155.974884 8732.057617 156.98291 823.301147 159.969177 7142.489258 161.969513 929.392761 162.007416 964.706299 165.054749 10791.416992 166.122849 952.056091 167.067993 769.153809 174.992538 655.207825 177.956497 7288.023926 178.086594 6879.726074 182.081573 7012.143066 200.972977 7177.805176 201.972748 789.223022 209.969971 627.705017 224.090897 1135.036377 224.127533 6234.5625 224.164719 4666.029297 225.074097 1997.839478 225.109924 20821.826172 225.196594 1036.122681 END IONS BEGIN IONS TITLE=CCMSLIB00016339425 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339425 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339425 SCANS=1020 50.934116 868.526672 56.40078 841.668945 59.049469 5704.791992 70.065544 852.246216 84.080666 3856.561279 84.959724 904.807983 89.059753 5655.027344 91.054466 1104.000488 103.074997 7522.081055 112.574524 952.398438 119.049004 1971.518799 121.086006 1197.171753 123.044861 1247.526489 129.79187 980.575134 133.085831 2068.095215 134.096146 21432.019531 136.075684 37046.582031 137.059647 1464.343262 137.069992 1010.157959 137.078842 7593.722168 142.403702 953.265015 147.043701 1269.542725 155.97406 2334.795654 156.97403 3525.781982 161.107346 22454.279297 162.008118 1365.755493 162.110748 1286.587646 165.054932 9396.875977 178.085968 7546.122559 178.957016 1941.799438 179.11853 1069.679688 182.081726 8118.340332 184.96907 1314.081055 197.128357 5340.732422 201.973328 2072.503174 207.064911 1859.875366 209.137878 3768.86792 225.108017 24152.789062 225.196075 1448.870972 229.169556 983.011841 END IONS BEGIN IONS TITLE=CCMSLIB00016339426 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339426 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339426 SCANS=1021 52.21447 2778.112061 54.242512 2753.57959 55.833042 3136.853027 60.045147 19715.314453 87.044395 4097.122559 87.49099 3311.875 91.713036 3245.33374 99.798172 3956.80542 115.092888 3483.545166 118.155533 4247.967773 119.049103 6507.664551 136.075272 94244.382812 161.044693 3964.30249 165.053741 20671.410156 178.071548 27011.164062 178.085968 13188.384766 182.080338 37019.609375 206.116425 4813.503906 224.076538 7013.113281 224.128448 5239.020508 END IONS BEGIN IONS TITLE=CCMSLIB00016339427 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339427 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339427 SCANS=1022 55.01828 1125.638916 56.050053 1033.075439 59.049557 1591.265625 60.044735 1826.394775 61.040054 17540.449219 63.892406 964.120361 67.054543 5119.928223 67.900032 989.396667 69.033875 1075.81958 69.070107 991.829895 71.049164 1285.682983 73.852676 905.37323 76.039391 9848.058594 79.054268 1485.523315 80.049484 1302.693481 81.033539 6316.368164 81.069763 4540.964844 83.049156 1486.409912 84.044388 10822.694336 84.080849 1509.508423 84.959831 4617.958984 85.028648 1545.585449 86.096542 12629.707031 86.861267 1065.334595 91.054131 7847.241699 92.975273 995.446167 93.069687 1810.771118 95.049095 7673.619141 95.085411 4181.686523 98.060364 1565.330322 98.986542 1518.930298 99.043694 1229.009888 102.054787 1672.312256 102.969856 1031.076416 103.074982 1310.05188 107.042305 1424.282104 107.049103 22737.966797 107.085724 2397.502441 109.064529 1473.741821 110.059914 1164.829956 111.043762 7504.901855 112.075691 1073.005615 113.059662 3885.623047 114.065987 15033.589844 116.996758 1548.398315 119.049149 11119.47168 120.080559 3790.364258 121.064674 6309.57373 121.100693 1178.869385 122.027016 3988.726562 123.043892 8616.631836 123.080383 2512.368896 127.038727 1715.752075 129.066284 1008.295166 131.085464 1009.239441 134.096527 1243.302612 135.007996 1607.936646 136.075638 188116.359375 137.059814 1572.306763 137.069763 1003.003479 137.079391 7591.669922 143.051682 1455.224487 144.991913 5356.650391 147.043808 6609.613281 149.023575 1195.512451 149.059784 1247.872314 149.096863 1703.739258 150.090591 1607.800171 152.070221 1068.038574 155.974686 1873.340698 161.107147 2479.852051 163.002731 17324.015625 163.075012 1516.284058 164.070633 6308.70166 164.106216 1956.961548 165.054672 50625.035156 165.089859 3936.896729 165.102737 1134.397949 166.086227 1525.339233 177.090363 1625.803711 178.085724 33714.386719 178.097687 46737.667969 178.121124 1805.512085 179.070312 2311.733887 180.997452 1050.731934 182.080765 35242.097656 183.084915 1590.537354 189.090652 1198.27771 193.085098 4274.223145 194.092026 1408.106323 195.097046 1626.784302 197.12822 1852.949951 201.111343 1020.178589 206.08136 4568.678711 206.116394 1353.669922 207.114395 1270.55127 223.091171 2156.735596 223.11058 1728.465332 223.143997 9399.466797 224.10585 34752.902344 224.127655 5228.306152 224.163879 2307.70752 225.073792 1206.037109 225.107651 4019.394043 END IONS BEGIN IONS TITLE=CCMSLIB00016339428 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339428 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339428 SCANS=1023 50.698875 445.810303 50.888756 403.279938 55.055065 459.284424 56.050014 594.068665 57.92469 466.682678 58.065655 831.764038 58.605114 454.262909 60.081207 484.348938 60.199986 513.863708 60.477398 463.522736 68.254219 559.426819 72.081131 1010.070312 72.937622 2861.536865 79.054504 857.514404 82.740471 543.083374 84.08078 1200.293091 84.960052 1129.099243 86.096283 958.692688 88.075661 1233.568848 90.947716 806.89679 90.976517 1119.595581 91.054344 1037.6427 93.070145 3989.23999 101.949883 621.600403 102.948196 810.972839 109.101257 617.131775 113.963829 7975.198242 119.049736 2409.740967 120.080864 3940.55249 121.065399 1444.055176 123.044601 997.090088 129.102829 654.983398 131.974487 2140.968018 136.07637 38677.460938 137.079407 3466.750488 137.964325 1130.806274 138.091995 837.940002 141.959213 12416.125 147.044479 1180.930054 148.976944 885.349243 149.108109 2302.109619 149.338928 569.689575 153.958817 2783.841309 155.975098 9334.398438 156.983276 986.149902 159.969162 14008.727539 162.007339 889.135498 165.055145 15026.65918 167.089066 656.918518 172.110062 785.079224 172.952866 627.781677 174.993332 685.960449 177.95639 5629.333496 178.086823 7832.160645 179.639984 589.999756 182.082016 7184.312988 183.008545 870.638855 200.972748 6957.700195 201.634903 741.410278 218.362289 737.345581 224.128662 12804.234375 225.073593 880.483337 225.110428 750.336365 225.121643 1044.665649 225.131256 1191.847534 225.19696 1056.682861 END IONS BEGIN IONS TITLE=CCMSLIB00016339429 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339429 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339429 SCANS=1024 61.329952 12041.786133 65.039207 15545.579102 91.054375 133416.28125 91.733551 17763.244141 107.04953 62828.871094 112.586967 10063.353516 117.77652 10424.074219 119.049126 358448.0 123.043976 401640.03125 136.075333 15065688.0 147.043564 328376.625 162.053818 14673.173828 163.56369 11668.386719 165.054138 4718933.5 178.085709 3311776.5 182.080658 4064488.5 206.080551 23604.841797 224.090729 46383.464844 226.042145 58973.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016339430 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339430 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339430 SCANS=1025 50.975788 1998.687378 52.841198 1921.429688 55.272102 2235.827881 60.516888 2565.414551 62.215191 2909.014404 62.584648 2428.741211 62.888927 2262.08252 91.054749 3426.565918 108.044121 3969.759033 111.423897 2585.625732 119.048828 11545.314453 123.043869 18913.773438 136.075272 680374.5625 147.044006 6124.82666 155.974228 15049.011719 156.981964 3896.940674 162.05426 10934.759766 165.054123 208721.0625 177.955841 14590.12207 178.085602 166026.59375 178.536667 2397.712646 182.080597 189620.578125 200.972046 10837.462891 218.046799 2809.163818 224.063583 4539.824707 224.127518 4204.159668 225.064865 2882.00415 226.042389 90148.710938 228.022354 6538.894531 END IONS BEGIN IONS TITLE=CCMSLIB00016339431 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339431 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339431 SCANS=1026 51.380981 9128.946289 60.045166 279370.75 85.359215 10369.03125 91.054482 38497.039062 95.23037 9612.574219 119.04911 99157.96875 123.044067 47917.359375 136.075256 1955057.125 141.778564 9868.345703 147.043564 40081.140625 164.069794 45279.839844 165.054047 540480.1875 178.085587 391527.6875 182.080551 585312.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016339432 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339432 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339432 SCANS=1027 51.023087 1123.90564 55.018253 4649.486816 55.05476 1776.709717 56.965229 1854.397949 57.033966 1374.283691 57.070301 1930.758057 59.049606 1335.062988 59.612785 1035.531006 67.054451 4951.275391 69.033783 4973.587402 69.070198 2364.863525 71.049446 10423.216797 74.096825 1777.991333 77.038498 1769.852539 79.054314 4846.279785 81.033463 1379.64856 81.069984 10099.361328 83.049149 4799.786133 85.028526 5711.254883 85.064667 3002.13623 87.043999 1587.579956 91.054161 42632.148438 92.057884 1452.385742 93.06987 11612.620117 95.049072 25828.767578 95.085442 11169.623047 97.028183 1858.052612 97.064636 6001.080078 99.044098 17780.140625 99.080185 2523.419678 101.023567 1427.442383 101.0597 5157.98877 101.834305 1321.78479 105.069931 10659.570312 107.049019 8019.370605 107.085663 11922.556641 107.35199 1756.566162 107.831253 1296.217407 109.027992 1549.143921 109.064644 16018.725586 109.101379 2913.040039 110.067917 1627.726685 111.044083 6264.126953 111.080307 20976.791016 113.059624 6357.022949 114.111069 1816.895142 115.039375 2707.231201 117.069847 1386.245239 118.065224 1434.058594 119.040337 2851.266357 119.049103 104418.085938 119.085266 11613.189453 120.052429 7451.554688 121.064682 14488.203125 121.101151 11768.654297 123.043945 119802.898438 123.0802 21287.966797 124.047073 9091.112305 125.05957 10622.150391 125.096169 6279.493164 127.075325 2707.650879 131.085312 5594.119141 133.064957 2112.946533 133.101105 5913.569336 135.044174 1761.264526 135.080399 10954.084961 136.075668 2192499.5 137.024384 1262.569092 137.059753 16188.251953 137.079178 201785.421875 137.096298 9165.34082 138.091187 1509.209351 139.075455 9052.926758 140.046021 1578.141602 140.159302 1440.87793 141.053818 2133.65625 141.090271 2913.17627 143.086105 1634.026978 145.101273 5124.744141 147.044037 79917.109375 147.07991 12557.298828 147.117126 2600.997559 148.047012 9559.657227 149.059616 7693.739746 149.096054 15183.694336 151.038361 1554.636963 151.075729 7773.895508 151.111847 2627.91626 153.054749 1950.228149 153.090714 2501.738281 155.070251 9188.001953 155.975113 4699.135742 159.080765 2051.93042 159.117065 1362.138184 161.059769 6165.161133 161.095993 13944.320312 161.132126 2282.997803 163.038345 2002.389526 163.075439 9961.023438 163.111526 6433.107422 165.054642 582320.4375 165.090866 20974.066406 166.057938 70245.273438 167.069748 5653.905762 167.107162 1995.375732 171.116364 1761.730835 177.091064 6129.489746 177.127655 1509.793701 178.086197 501490.96875 179.034576 1249.205688 179.070419 11700.361328 179.0896 62105.875 179.106415 12348.400391 181.086075 6355.105469 181.121964 2692.765137 182.0811 497148.15625 183.065491 14404.646484 183.084579 55000.878906 183.10054 2721.720459 189.05481 1473.244385 189.090881 8509.069336 189.127228 4788.113281 192.062698 2885.89209 197.046051 1408.472534 200.972153 2568.129395 205.085541 2593.949463 205.122559 5045.975586 206.081116 10806.289062 207.029373 1577.42688 207.064453 9244.092773 207.100769 16290.321289 207.137878 11047.399414 223.058716 5353.775391 223.093933 26583.232422 223.132309 4861.750977 224.091736 22590.121094 224.126465 14538.87793 224.164673 2203.896973 225.041336 12209.239258 225.075851 25016.148438 225.110062 106126.242188 END IONS BEGIN IONS TITLE=CCMSLIB00016339433 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339433 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339433 SCANS=1028 59.567146 1558.157104 69.996284 1761.483032 73.028755 2380.121582 91.054237 7362.930176 107.091454 1947.205688 110.06015 3135.458984 113.963936 16188.568359 118.065254 1989.556641 119.049362 20786.253906 123.044014 16737.029297 136.075821 486224.84375 141.958618 15526.886719 147.044235 18940.466797 155.975037 2761.355225 156.982208 2006.149414 159.969482 6565.040527 164.070847 4049.86792 164.107361 4800.543457 165.054779 115145.242188 178.086456 118778.28125 182.08139 118659.765625 200.972672 2338.315186 206.080536 2661.540771 206.118164 8988.304688 206.154251 2230.674316 224.09227 3149.368408 224.12709 14866.514648 224.163376 2684.276367 224.201721 4267.460938 227.365677 2129.155273 233.45752 2162.746094 END IONS BEGIN IONS TITLE=CCMSLIB00016339434 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339434 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339434 SCANS=1029 50.993092 1128.964478 51.831532 987.590637 55.054745 1400.083984 59.049595 5896.687988 61.040089 5492.13916 65.042603 910.063416 67.054398 2399.010986 69.033585 1373.122192 71.049423 1335.991821 71.345764 981.229248 75.026413 6752.774902 76.039543 2376.469971 78.886909 893.373291 79.054565 3830.321533 79.29332 936.320679 81.03376 1522.622192 81.069962 13108.630859 84.044518 9618.402344 84.080727 1159.971436 84.959648 1801.180542 85.028473 2476.480225 86.059982 1033.881836 86.096497 9507.304688 87.044044 1130.544067 90.054794 2240.869873 91.054268 8127.588379 93.069664 1750.910156 95.049065 7163.872559 95.085434 7000.828125 97.064461 1464.9552 99.080429 3881.052979 102.055367 1230.748657 102.504654 1056.430786 103.038986 2143.651855 103.075302 7600.166504 105.069778 2248.537109 106.06517 1691.751953 107.048981 19118.984375 107.085518 1711.357544 109.064926 1992.057495 109.1007 1236.547607 112.07547 7695.001465 113.059532 5409.978516 114.065971 1231.885254 115.057068 1180.632324 118.065414 1684.07251 119.049171 19784.822266 119.085251 1380.053833 119.996849 1098.146118 120.080765 1248.798828 121.064613 2646.571045 122.027077 2012.76001 123.043938 21936.376953 123.080231 6030.492676 127.057861 1071.287109 130.049591 4141.519043 131.085449 1475.284668 135.080231 1765.354248 136.075638 386546.03125 137.059662 2009.89978 137.079315 15318.408203 139.075958 1211.036011 141.065186 1213.151123 141.091431 1672.143799 141.958725 1309.198608 144.991592 1927.576416 147.044006 15420.302734 147.080551 1502.340088 150.054871 1824.116455 155.974579 5151.557617 160.078491 14207.855469 161.095535 1728.328247 163.002487 6318.447266 164.070435 1863.401611 165.054596 98588.507812 166.057709 4833.294922 176.131989 1034.374146 177.091125 1470.51709 177.129044 1355.174805 178.086105 76978.460938 179.089905 4723.428711 179.105743 1461.972534 182.081055 73992.351562 183.084244 2256.372559 188.070618 16489.466797 197.128189 2537.559326 200.971313 1599.596191 206.080627 18423.861328 206.115845 1589.584961 223.144165 2277.769531 224.091995 8966.842773 224.128265 5384.67627 224.165405 2446.75293 225.123306 4469.625 END IONS BEGIN IONS TITLE=CCMSLIB00016339435 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339435 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339435 SCANS=1030 55.018234 929.428833 59.049583 1192.671875 61.010983 928.685303 61.040009 11956.790039 66.974396 900.778076 67.054672 2346.501221 69.033821 1882.913452 69.070068 1779.037964 70.065285 1009.5047 70.641968 916.084473 70.646751 784.071899 71.049393 1235.354126 71.082062 923.708191 75.026657 1922.692749 76.039474 2191.624023 79.054459 2222.035889 81.033531 6020.41748 81.069992 5859.990234 84.044395 5483.840332 84.959679 2049.880859 86.096542 2273.395264 89.534622 934.947693 91.054169 5657.533203 93.069786 1731.164673 95.049072 6251.244629 95.085434 2400.046143 98.986755 1700.035767 99.044136 1335.21228 99.080482 2184.039551 105.069939 1542.296509 107.049072 8893.481445 107.085258 1165.235352 109.064583 2035.111816 109.101158 1236.445923 110.0597 2210.69873 111.044144 5801.341797 112.075813 2221.151611 113.059586 2115.060303 114.066116 14264.892578 114.091011 1388.620483 115.408684 933.304688 116.996986 1075.582275 119.049004 7347.991699 120.080887 3974.375 121.064674 4318.291504 121.100922 1698.9375 122.027016 1053.267944 122.059753 1208.591675 123.043648 9984.240234 123.080269 2145.377686 125.070862 1401.49646 130.050674 1458.086792 131.05014 1376.650269 131.070496 1782.262573 131.652527 929.820801 132.864044 1007.8255 135.007767 1778.427124 136.075638 152498.421875 137.059448 1361.520752 137.07901 6174.006348 143.051987 1658.067261 144.992096 2443.698486 146.225281 1234.120361 147.044235 6115.538574 147.079773 1487.153442 150.091583 1974.873291 154.097672 1950.888672 160.07843 1462.398682 161.061417 1113.556641 161.096664 1152.914917 163.002563 15007.311523 163.075455 1511.51123 163.08696 1220.116821 163.110611 1144.397705 164.005646 1082.264771 164.070526 7290.154297 164.082611 1525.917969 164.107224 1809.478027 165.054535 38704.40625 165.090469 1803.071533 166.058426 1445.047119 178.085587 29805.503906 178.097656 41912.101562 179.070114 1876.484863 182.080627 31699.941406 188.107315 1253.571777 193.085114 4355.937012 195.096054 1745.334595 196.1091 2061.945312 197.12735 1242.439209 197.816971 1012.34729 200.971909 1882.365845 206.078949 2200.722656 206.116974 2250.095459 223.091263 1865.96106 223.143509 7552.31543 224.104599 40457.035156 224.127121 4569.42041 225.105682 1812.037598 END IONS BEGIN IONS TITLE=CCMSLIB00016339436 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339436 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339436 SCANS=1031 51.84499 882.229248 55.018333 1611.3927 55.054775 1424.68042 57.033882 1555.126099 60.04472 17209.181641 61.040031 261715.734375 62.037033 4869.507324 62.043419 5151.713867 67.054329 1675.127563 69.033791 6611.010254 69.070007 1633.573486 70.065414 1282.40564 71.049454 5809.559082 72.044891 1665.581421 75.026382 11195.793945 79.054237 1363.735962 80.050011 1501.627075 81.033691 7654.603516 81.069984 4977.514648 83.049423 2621.712158 84.044434 8523.084961 84.959579 5884.363281 85.028427 23780.191406 85.065132 1909.391357 86.06012 7193.279785 89.041931 1627.623413 91.054169 18171.431641 93.069901 5047.396484 95.049095 4758.311035 95.085472 6511.549805 96.044182 5420.49707 97.028328 23980.28125 98.03186 2256.130615 98.059799 7098.851562 98.986473 1515.833252 99.043991 2855.51123 99.063416 1070.181274 99.080376 2752.392578 103.038925 1790.276001 103.049683 2726.874023 105.069664 1611.839722 107.049042 4733.145996 107.085472 1838.137329 109.028374 1538.020264 109.064552 1829.177734 111.043785 7984.768066 112.075615 8187.001953 113.059654 2751.764404 114.066055 22756.908203 114.0914 1884.566406 115.039253 1706.537354 116.997253 2931.77417 119.04908 39952.152344 119.085564 1911.07605 120.080597 1857.291748 121.065048 5025.518555 123.035698 2142.73877 123.044014 35515.742188 123.080437 5084.865723 126.054634 2205.227051 127.03907 11908.243164 127.04998 2057.475098 128.07048 1910.635132 129.054153 1385.544312 131.049591 1242.226318 132.958694 1208.370605 133.101379 1532.166138 134.059219 1135.457642 135.007858 1311.760498 136.075653 711052.75 137.061005 1831.848999 137.070053 1111.758545 137.079269 29173.857422 144.065338 20430.732422 144.992126 4560.258301 145.050186 1804.858887 145.439957 1259.506958 147.044037 26177.363281 147.079926 1573.986694 150.091537 2156.736328 152.033936 5176.145996 155.974396 2931.390869 156.983307 1182.638916 157.061371 1290.216675 160.079056 22832.943359 161.096176 1608.19104 162.076111 2147.808105 163.002563 14980.310547 163.075485 2462.565186 164.070877 5404.04834 164.106354 1808.633301 165.054596 187102.46875 166.058365 8516.543945 177.089355 1777.174561 177.955521 1543.740479 178.086105 132450.640625 178.098251 38576.066406 178.121323 4600.641113 179.089401 5742.465332 179.104141 1532.760742 181.013229 1547.496704 181.085312 1423.349243 182.080978 138838.609375 183.084625 6339.609863 188.071228 1988.801758 193.084167 5091.288086 196.108963 2395.072998 197.091141 1513.718506 200.972351 2844.484375 201.006393 1333.059448 206.08139 4907.595215 206.118744 1768.275757 207.063873 1466.960449 215.272125 1456.530273 223.092041 2698.585938 223.145325 2587.836914 224.105148 45469.730469 224.128159 6552.611328 225.072525 1299.237061 225.106796 1703.645142 END IONS BEGIN IONS TITLE=CCMSLIB00016339437 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339437 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339437 SCANS=1032 51.341187 891.471802 55.261948 800.175354 55.579296 948.644165 56.965305 950.821411 61.040062 18899.144531 63.412109 875.84082 67.054535 5372.343262 69.033958 1496.879395 71.049278 1463.650024 76.021576 4354.846191 76.03936 7316.30957 81.033722 2212.671875 81.070099 2563.652344 82.924019 909.24353 83.04921 1662.2229 84.044464 11370.261719 84.080696 1657.392578 84.959854 1663.167358 86.096375 6195.160645 91.054184 7480.191895 91.069557 1025.32251 94.065376 1166.912964 95.049149 7624.553223 95.085602 4505.422852 95.347488 1055.648926 97.028625 1168.929932 99.044441 1244.119263 101.023491 981.68158 105.069862 944.702026 107.049057 18161.898438 107.085526 1885.282715 109.06498 1297.870239 111.044167 4450.603516 112.075668 4672.178223 113.059601 2322.986084 114.0662 13001.686523 115.691093 934.751831 116.996933 1927.035034 118.032013 2240.000732 119.049141 10538.802734 119.085526 1263.827881 121.065125 7541.487305 122.027008 33775.1875 123.043983 13989.03418 123.080452 2338.053955 127.039436 1770.486084 130.049973 9174.772461 131.08493 1154.72229 134.096054 1214.58313 135.007111 1463.27002 135.080139 1479.805176 136.075714 218267.859375 137.05957 4353.716797 137.079727 8282.858398 141.090805 1099.557739 143.051971 1106.925903 144.991547 1855.265747 147.04422 7581.511719 149.023254 1081.163086 149.096146 1324.159058 155.974976 3872.586182 156.983963 1262.486938 160.078674 4085.887451 161.095795 2019.20166 161.107697 1751.355713 163.002792 13584.384766 164.037811 9244.768555 164.070206 2593.345459 164.106705 2139.926514 164.118866 1218.699341 165.054703 58313.960938 165.089813 2438.748291 166.058578 1413.347534 177.954956 1097.368652 178.08609 41452.121094 178.098251 20630.988281 178.121429 1873.988525 179.070145 17596.416016 179.105438 1767.098633 181.041779 3307.644531 181.084396 1516.759033 181.134705 1301.817871 181.253174 1192.496826 182.080856 45489.328125 183.065475 1052.515503 183.085587 1332.10498 188.070328 1112.323486 193.084763 1903.494385 197.128738 1316.371582 200.972031 2044.024292 201.007782 1168.619629 218.042709 1013.26355 223.109894 1148.262695 223.145599 7211.688965 224.071671 1797.786743 224.104614 37293.53125 224.147156 1366.141357 225.105515 2285.868164 225.12529 2438.070801 END IONS BEGIN IONS TITLE=CCMSLIB00016339438 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339438 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339438 SCANS=1033 54.557247 863.856567 56.965443 963.654785 58.793011 865.038391 70.065384 2289.288818 72.081123 1124.690186 73.028595 6202.106445 74.81105 868.615479 84.081062 1646.864868 85.02829 2010.256958 86.096542 1801.896729 89.059776 1589.441895 91.05407 2250.532471 93.069603 1249.884155 95.049675 934.575134 103.039185 1902.086182 107.049416 1562.802124 113.963547 1376.440063 114.948677 1951.121948 115.075623 993.080139 119.04953 7632.42041 121.065315 1177.860107 123.043938 9263.969727 129.102829 1440.317505 131.070023 1564.454346 132.842178 1163.041626 132.958832 4913.45459 133.086395 1258.020508 136.07576 174377.65625 137.079346 8843.641602 137.964111 4069.879395 143.521103 929.329712 147.043823 2364.039307 155.97464 32932.46875 156.983597 11161.013672 159.968811 1486.419189 164.10701 2134.063721 165.054672 53245.023438 165.068451 1732.606445 166.058182 1950.114014 172.952118 4530.443359 174.993088 6337.900391 177.956375 23337.84375 178.071411 1471.487915 178.086334 37767.984375 179.089783 948.219849 182.081238 41636.070312 182.961761 1884.358521 183.084549 1722.598877 193.00415 1023.341553 200.972412 24126.386719 201.043457 1275.1521 201.974182 2018.332642 223.094818 1162.155029 223.144989 1454.545532 224.126801 7915.101074 225.073029 2224.492676 END IONS BEGIN IONS TITLE=CCMSLIB00016339439 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339439 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339439 SCANS=1034 52.867836 2139.022949 56.120937 2030.383911 56.96558 2400.644043 60.274582 3432.30249 62.269131 2710.473145 63.853748 2084.019775 76.34127 2641.514404 78.529945 2550.321777 88.039635 2896.016113 91.054573 12992.648438 99.420311 3000.931152 107.04921 3877.38501 119.048927 33459.601562 119.477356 3362.914062 123.043961 39978.476562 136.075256 1413564.0 147.043793 28892.742188 155.974045 15490.578125 156.982559 4021.29126 162.054306 5888.973145 165.054092 390881.5 172.939606 2715.541748 174.992355 3950.586426 175.027588 4509.178223 177.955521 6342.853516 178.085678 327655.59375 182.080612 384970.59375 182.9617 4261.430176 187.415512 3086.751465 192.721298 3197.963379 193.037994 4438.23291 200.971985 11622.305664 201.006058 15320.258789 211.672241 3123.554932 215.441422 2867.574219 219.017044 12661.134766 224.065033 5847.111816 224.091156 4571.467285 225.041138 3149.723877 226.042084 89821.078125 228.022171 12217.181641 END IONS BEGIN IONS TITLE=CCMSLIB00016339440 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339440 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339440 SCANS=1035 54.227779 15028.204102 54.45256 15630.760742 55.972816 18629.347656 60.045033 92424.007812 61.901619 19165.472656 73.986198 17410.402344 78.704712 19630.751953 91.054657 137351.609375 91.613983 16758.470703 95.049423 27544.839844 107.049217 44266.621094 119.04895 229820.125 121.064316 24514.751953 123.0438 266192.5 136.075272 8326237.0 147.04361 175704.703125 164.070053 41009.058594 165.054092 2269664.75 178.085632 1738194.125 182.080551 2160891.0 206.080276 20771.394531 224.091187 38380.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016339441 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339441 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339441 SCANS=1036 59.049671 2170.249756 67.93557 1028.133911 85.207062 978.361633 87.044167 9264.203125 89.059807 1941.392822 91.053955 1729.474854 99.734734 907.638184 100.866371 969.796814 103.038956 38366.777344 104.042442 1755.000854 113.963516 4189.45166 114.948296 1285.731812 119.049118 4894.034668 123.044136 4275.074707 131.97374 2022.889038 132.958572 4616.306152 136.07576 102151.242188 137.079041 4380.87793 137.964142 4089.637207 141.959061 1195.432251 145.218521 1023.230103 147.043869 1995.191528 147.065613 2088.437256 153.958847 896.750793 155.974777 24727.955078 156.98233 5829.730957 159.946457 1981.245728 159.969727 2289.040527 165.054794 28716.833984 166.058243 1458.088867 174.993637 2449.082031 177.956451 16572.292969 178.086243 18463.15625 178.95639 1283.861572 182.081253 18360.882812 182.961578 1364.937622 188.839676 996.406006 190.963226 1182.407349 192.947678 852.968628 200.972519 19708.658203 201.972946 1913.413452 224.128159 1869.978394 225.075302 1589.513062 225.110535 1856.784302 225.901962 1180.673462 END IONS BEGIN IONS TITLE=CCMSLIB00016339442 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339442 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339442 SCANS=1037 51.21785 872.270203 57.034157 1387.864868 59.049664 1445.302124 61.040062 9811.885742 67.054489 1639.6521 69.033859 1169.85022 69.070045 1797.112305 71.049568 1382.660522 72.044868 922.571167 75.02655 1537.05481 79.054504 1450.151855 81.069969 9614.141602 84.044441 11453.363281 84.081215 1109.859375 84.959892 6020.1875 85.028419 2569.5354 86.096413 11300.711914 90.054924 1705.00293 91.048859 1068.053711 91.054329 6543.131836 93.070251 1209.504395 95.049286 4812.425293 95.085258 7885.875488 97.064743 1460.231201 98.986633 1320.458984 99.044044 1130.992676 99.080437 8487.020508 102.970062 1238.926514 103.038879 999.49939 103.075447 1879.083984 105.033882 902.884399 105.069588 1622.268677 107.04908 10100.34082 107.085266 1549.367798 109.06498 1334.428833 111.044022 2008.69043 112.075806 2011.077759 113.059883 1670.620728 114.06601 8556.361328 114.091354 2513.895752 116.997765 1448.867554 119.0494 7852.058594 120.080933 5867.132812 121.064926 4629.902832 121.101273 1535.248657 122.027008 4442.36084 123.044037 11156.814453 123.08046 8506.244141 127.057961 952.357605 130.04982 2210.252197 134.09613 1181.706299 135.007492 1792.046753 135.080353 1681.978394 136.075653 180472.9375 137.060013 1296.29248 137.079224 5969.326172 141.091324 5103.134277 144.992081 5217.828613 146.027344 1078.25 147.005997 1065.991455 147.044266 8491.854492 150.054977 1891.740112 160.077621 2481.175049 161.061783 1448.283691 161.107315 1336.469971 163.002487 16505.539062 164.070679 5229.010254 165.05455 51715.4375 165.067856 1938.381714 165.090881 1785.893433 166.056976 1120.014038 177.090439 1351.824097 178.05014 1451.185547 178.085297 35964.898438 178.096619 4833.27832 178.122086 3509.241455 179.070938 4887.471191 179.091232 1127.308472 182.080917 37428.582031 182.096558 1280.98645 185.492599 1133.633545 187.075348 1282.297119 197.128693 4160.767578 206.081787 2081.389893 206.101212 1560.624146 206.118713 1861.738159 223.10881 1954.755615 223.144318 10073.911133 224.087372 1055.605713 224.102737 10135.858398 224.128464 4504.355957 224.146744 1886.940552 224.164917 2391.570801 END IONS BEGIN IONS TITLE=CCMSLIB00016339443 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339443 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339443 SCANS=1038 58.065422 951.153748 73.539284 944.806641 86.723877 1156.824829 93.070053 3624.960205 113.964012 6434.408691 114.948212 1092.005005 116.419678 891.855652 119.049767 2100.449707 121.064995 2238.62207 123.044472 4048.963867 131.974091 1691.519531 132.958649 2336.823975 136.065323 2355.168457 136.075775 61004.636719 137.078873 2371.215576 137.964172 1778.921875 137.973923 1113.963013 141.958633 5746.20752 147.044128 1505.790649 155.974655 23320.582031 156.983292 7060.620605 159.969315 7080.202148 165.054749 19442.863281 174.993454 4164.638184 176.980835 1378.818848 177.956497 14628.253906 178.086426 13436.208984 178.955582 991.809753 179.875961 986.498047 182.081116 11940.413086 200.972061 16766.642578 201.972778 1117.609253 224.091873 1360.94751 224.127869 9267.452148 225.071274 1416.881592 225.110474 9562.05957 242.890625 1121.450806 END IONS BEGIN IONS TITLE=CCMSLIB00016339444 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339444 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339444 SCANS=1039 58.230755 797.170654 58.981537 879.486389 59.049652 6257.584473 68.429794 1017.437439 87.04409 7616.965332 89.059845 1747.246216 91.054276 4481.18457 95.048691 1025.071777 103.039116 1003.667236 103.075394 2461.646484 113.963814 4550.20459 117.054871 4157.198242 119.049049 7443.393555 121.085907 2237.065918 123.04435 8493.432617 131.974426 1939.654785 132.958954 3853.292725 133.085922 3944.15918 134.096069 1570.482056 136.075699 177475.3125 137.059967 1196.282471 137.07933 7744.45166 137.963989 2357.949951 141.95903 1806.559326 147.043854 5790.056641 153.95961 1635.119751 155.974609 25090.134766 156.98262 6449.859863 159.946594 1615.088745 159.968689 1932.225708 161.106445 1145.32251 164.045959 1329.711792 165.054626 46985.507812 174.993332 2350.405273 177.956573 11203.21875 178.086151 38898.859375 178.957306 1537.548584 182.056366 1533.987915 182.081207 38848.191406 190.962158 1475.825562 200.972519 17145.177734 206.081192 1616.045776 207.123108 1646.439087 208.035233 1486.126587 224.091629 1193.067139 224.128235 2080.796875 225.074799 1414.493652 225.109177 5452.666504 END IONS BEGIN IONS TITLE=CCMSLIB00016339445 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339445 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339445 SCANS=1040 50.77692 764.0849 55.018456 1447.471069 55.054745 1198.614624 56.050041 928.045776 57.034039 1048.890259 58.793346 866.063477 58.99543 1248.679565 59.049553 2032.634766 59.766418 822.929016 59.861828 879.297424 60.044827 1891.919678 60.080986 1134.511108 61.011181 1351.893921 61.04002 26775.705078 63.750053 943.660583 66.490013 947.470032 67.054527 5810.726562 69.033768 6294.184082 69.070183 2509.831299 71.049416 6571.537109 75.026573 10902.038086 76.021614 961.093994 76.039574 6632.332031 79.054222 4478.040039 81.033646 22407.601562 81.069969 11794.379883 83.049362 1492.598755 84.044525 8396.693359 84.080879 1996.050293 84.959671 1866.639038 85.028358 8323.866211 85.064835 1330.029419 86.060043 5979.797363 86.096352 8253.689453 86.989502 1634.86792 87.044159 2396.220703 91.054054 10011.048828 93.069916 5159.659668 95.049156 14052.095703 95.085533 7731.50293 97.06498 1176.214966 98.986595 1810.658691 99.044006 4581.34668 99.08062 4643.308594 103.038857 1159.732544 103.075333 4846.822754 105.033722 5632.769531 105.069946 2542.606934 107.049225 18269.845703 107.085594 5522.935547 109.064636 1772.18335 109.101311 2055.190186 110.060028 4910.641602 111.044144 5835.202637 112.075714 10335.611328 113.059654 6491.852051 114.066299 8305.740234 114.091385 1431.130859 115.057503 1718.025269 115.074898 1201.512817 117.069733 7051.532715 119.049103 19572.720703 119.085419 1819.32373 120.080597 6162.82666 121.064568 6851.322754 121.07695 1350.670532 121.101349 2298.55249 122.027443 4348.294434 123.043953 20971.175781 123.080597 6660.889648 128.070541 1146.897095 130.048553 1308.61084 130.086578 1261.416382 131.070236 14517.46875 133.101364 1683.115723 135.080917 2374.741211 135.091324 1364.591187 136.075699 351086.4375 137.060104 1792.331909 137.079269 14585.459961 137.963821 1842.311768 141.066666 1718.769409 141.090775 2160.915527 143.052505 1819.396606 145.064438 2331.294434 145.101364 1263.103638 146.059326 1411.269653 147.043839 11873.919922 147.080521 1725.612549 147.091385 2200.461914 148.047607 1619.810425 148.112106 1879.765991 149.023636 1378.753906 149.059723 1777.433594 149.096222 1546.391113 150.054718 9025.589844 151.075714 1219.015747 154.049988 6896.879883 155.974747 4461.361328 160.078705 20379.744141 160.112366 2089.084717 161.061218 1690.7677 161.096359 4772.364258 162.067749 4342.838379 163.002899 7799.971191 163.074539 2293.47583 163.086761 4786.970215 163.111816 1330.005615 164.070663 2586.822754 164.10643 1470.224609 165.054688 89719.804688 165.090637 4058.102539 165.102371 1489.391235 166.05867 2260.586182 166.087463 1783.088013 177.090851 4163.123535 177.104126 1640.328857 177.127686 1149.90625 178.085754 69838.914062 178.121292 2257.485107 179.07019 6346.993164 179.090851 1424.161377 180.102097 1547.949707 182.081161 67203.820312 183.084991 2588.114014 188.070282 5097.707031 188.090134 1110.676758 189.127716 1582.560669 196.060547 7288.422852 196.09462 1534.878662 197.129181 4517.962402 206.08139 7203.620605 206.100723 3465.671631 206.118195 6156.995605 206.154831 2315.703125 207.0625 1195.505249 207.112595 5234.928223 207.135681 1281.109131 223.111633 1755.766357 223.145065 10856.450195 223.179993 1479.199829 224.091019 10454.335938 224.105804 8214.959961 224.128952 12838.199219 224.161819 8173.392578 225.124115 7178.597656 END IONS BEGIN IONS TITLE=CCMSLIB00016339446 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339446 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339446 SCANS=1041 50.983078 754.951294 52.337173 1048.925781 59.113316 872.289307 66.968979 1073.213013 67.582642 1002.605042 68.319901 1094.650635 76.569191 870.727112 78.924332 953.299927 91.054039 2148.227783 96.519569 849.169556 113.963646 5427.78418 114.948563 1231.603394 119.049385 10866.797852 120.081154 1119.980835 123.044128 11006.185547 123.978745 908.214661 125.221161 1194.466553 130.065384 4033.12793 131.974396 1888.7146 132.958618 4288.960449 136.075653 195993.484375 137.079071 5422.755371 137.963882 5167.486328 141.958405 4749.19873 147.044022 7718.171387 155.974731 27765.923828 156.983948 8762.272461 159.946396 1471.352295 159.968964 5148.543457 165.054672 51298.53125 166.05777 1776.077026 174.992981 6164.248047 176.980408 2006.616089 177.956161 18900.486328 178.086258 42851.117188 179.089905 2476.936768 182.081116 41112.90625 183.084396 1542.748169 200.972763 20915.671875 201.97261 1185.091064 206.080887 1483.353027 224.128677 4856.16748 END IONS BEGIN IONS TITLE=CCMSLIB00016339447 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339447 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339447 SCANS=1042 51.869766 772.191345 53.771168 781.56488 56.451572 876.525024 59.049664 1415.976318 61.496532 865.722534 69.214188 1243.050659 70.065483 1068.925903 84.080879 1264.496094 85.830437 994.637573 87.044312 2170.798096 102.947792 1030.677002 103.075378 1772.00061 113.963829 2323.511963 119.049004 4730.335938 123.043869 1379.705444 132.959061 1402.563599 134.096359 4447.873535 136.075775 74477.09375 137.079285 1056.074097 137.96405 1388.811401 139.368347 1051.570923 147.043884 1435.378296 155.974716 20298.849609 156.983047 4824.424805 159.969574 1996.042725 161.1073 6654.259277 165.054947 17915.695312 172.952438 1841.483521 174.993286 3588.03125 177.956573 17055.123047 178.086075 17236.181641 182.081451 15711.560547 182.962082 1065.890503 200.972137 16494.025391 201.973129 1328.164551 223.143814 1208.306396 224.127823 1433.851196 225.109146 4037.746338 END IONS BEGIN IONS TITLE=CCMSLIB00016339448 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339448 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339448 SCANS=1043 55.018124 940.406128 57.97007 1057.03064 58.065639 1235.343506 61.040089 10200.34082 67.05468 1354.201294 69.069984 1139.309448 69.248413 883.148315 70.0653 1261.124023 70.705147 942.673584 76.039459 4488.679688 79.05426 1708.660522 81.069984 2225.259277 83.049019 1120.007324 84.044403 13960.529297 84.08078 1588.135986 84.959808 9141.604492 86.096497 11498.731445 90.980179 1525.835449 91.054298 2592.796387 92.000992 908.266785 93.069893 1570.22168 95.049049 2178.475098 95.085518 1897.60022 98.060081 1003.065369 98.986443 2098.247314 101.986107 1509.012573 102.969902 2308.657715 103.039108 947.718384 103.0755 1340.191528 105.069717 1052.978516 107.049026 16690.566406 109.101204 1088.718018 110.986176 1201.392944 111.044151 1928.703613 111.055748 1170.560425 112.075737 2338.173584 113.107285 8957.416992 114.066139 6030.939453 114.091812 1237.530396 116.996971 3849.76416 117.648743 1168.559082 119.049011 6911.952637 119.084953 1453.474365 120.081261 1893.740479 121.064728 2247.456543 121.101929 1310.108521 123.043983 7390.031738 134.0961 4521.154785 135.007812 5237.597168 135.080566 1167.717773 135.091599 1374.668457 135.891327 1024.144409 136.075699 195220.125 137.079224 6223.486328 138.056519 1058.585449 141.102127 5213.806152 144.992157 9806.46875 147.044449 8143.26123 147.081268 1240.612427 147.091492 8523.75293 147.400528 1104.260376 153.285233 1010.739319 155.974854 2135.284424 161.09552 1226.80835 161.107346 6209.656738 163.002548 37637.085938 163.0755 1264.928955 164.005936 1814.219727 164.118301 10787.47168 165.054733 52097.324219 165.101913 6331.921387 166.058731 1242.251221 166.086151 4081.803467 167.302444 1170.906494 177.968536 1037.644043 178.085739 43259.234375 179.11763 16041.676758 181.013626 2259.969238 182.081146 40265.867188 189.139145 1589.047852 196.144592 8927.944336 197.127914 1960.662476 199.508942 1033.531128 200.972214 1646.25647 205.133575 1445.301636 206.130554 4592.323242 207.113419 16371.261719 215.031631 1010.327026 223.108978 1618.505981 223.14476 5070.138672 224.103027 11517.777344 224.140564 33793.761719 224.361374 1073.35498 225.12384 1763.607056 END IONS BEGIN IONS TITLE=CCMSLIB00016339449 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339449 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339449 SCANS=1044 58.065617 1061.962402 71.049568 862.860046 73.619461 740.912537 77.140747 940.234802 79.054222 1212.200073 80.60173 813.388916 80.976379 830.609009 86.439064 938.201416 93.070229 1785.97168 113.963745 7157.369141 114.948418 1478.133423 119.049263 3828.29834 121.064812 1178.020996 123.044098 2137.312012 127.247147 950.934326 127.386574 888.35968 131.974365 3591.810791 132.958755 2461.991211 136.075806 57389.339844 137.079315 2134.032715 137.964127 2004.879395 141.958588 4353.82373 147.04425 1147.199951 153.959183 1403.620972 155.974762 22796.46875 156.98259 5484.040039 159.945557 1553.842407 159.969055 4895.920898 165.054626 15885.071289 174.9935 5527.855469 177.956665 15546.15625 178.085831 10796.008789 178.099228 1231.05542 178.957108 1201.129272 182.081299 12215.803711 193.004257 1093.334351 200.97261 15036.316406 201.973236 1304.60144 220.6353 1134.134033 224.10318 7813.82373 224.127945 10240.766602 225.108185 1985.296265 END IONS BEGIN IONS TITLE=CCMSLIB00016339450 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339450 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339450 SCANS=1045 57.346382 2635.289307 91.054527 15799.414062 101.725769 2533.301514 107.049316 6432.532715 119.049019 31792.564453 123.043579 36134.617188 136.075317 1621783.75 140.625214 2995.129883 147.043503 33725.070312 155.973999 11152.209961 156.982086 11649.748047 161.945908 3001.096436 162.054626 14755.986328 164.070251 2783.375 165.054138 454636.71875 174.992203 4451.638672 175.027451 16649.767578 177.956055 14168.283203 178.06929 4589.047363 178.085709 391868.4375 182.080658 444984.5 193.03775 14030.636719 200.97197 21177.578125 201.00589 20272.837891 206.081055 4717.528809 213.531235 2801.883301 218.998093 2791.491699 219.015381 22055.341797 224.063812 5803.635742 224.090027 5945.352051 225.040817 3408.290527 226.042175 86397.726562 228.021667 3801.348633 END IONS BEGIN IONS TITLE=CCMSLIB00016339451 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339451 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339451 SCANS=1046 51.301167 795.001648 53.782097 893.471802 56.04982 1402.447876 60.045013 1552.198364 70.065392 6124.34082 72.081116 8005.864746 72.93708 1075.637329 74.718483 933.911133 75.935753 1001.920898 84.044586 1091.005493 84.080841 21018.15625 84.990814 1118.229004 85.028412 5538.231934 86.096489 8274.913086 87.044029 4367.731934 90.947693 2440.722656 91.054131 13986.537109 93.069679 2486.079102 95.049149 2234.171387 101.059692 4885.63623 105.00045 1457.863892 105.389091 1276.066162 107.048943 1368.037354 110.071251 21404.599609 111.092117 1183.677246 113.963722 17218.902344 119.049179 35762.03125 120.080696 11477.737305 121.065033 1751.44458 123.044037 33289.0625 129.102249 12612.00293 130.981384 1661.353149 131.974426 6571.28418 132.958206 2111.424805 136.075729 651863.125 137.079254 26988.503906 137.107834 1398.267578 137.964035 2749.264893 147.044022 23858.384766 147.065216 5893.621582 153.041916 12199.018555 155.974594 18139.3125 156.076248 1824.06958 156.982498 5770.442871 159.968842 1876.473999 160.98967 7322.79541 162.112289 1233.354614 165.054642 175373.6875 166.058243 9327.696289 166.086304 1506.769287 172.953201 1825.501343 174.992371 1471.536621 177.956696 14428.045898 178.086243 151378.296875 178.607712 1351.025635 179.000259 20396.279297 179.089066 8054.269531 182.081207 139957.9375 183.084 7621.227539 184.005447 29389.6875 188.070297 2433.646484 192.603699 1271.952148 200.972397 16095.740234 201.023407 2360.197021 201.118637 1454.348999 202.016144 33808.390625 202.41774 1116.528442 206.081329 7699.640137 221.141312 1382.707397 223.143097 8043.731934 223.179825 1527.721436 224.0923 7875.705078 224.125839 6011.065918 224.176697 7412.538574 END IONS BEGIN IONS TITLE=CCMSLIB00016339452 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339452 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339452 SCANS=1047 82.065468 4140.834961 84.044838 3665.129883 84.081413 37155.175781 85.084045 2722.238037 86.042366 2281.580322 86.096802 25437.923828 91.054741 50155.332031 94.065521 4531.72168 95.049515 4298.081055 105.033806 2726.153564 105.533211 3668.148682 107.049553 10477.537109 110.06044 26598.179688 110.071671 4478.22998 116.966423 27518.025391 118.065086 24477.224609 119.049461 56982.558594 120.044556 16293.175781 120.08078 16134.241211 121.076134 3247.537598 121.083961 2690.44043 123.044228 55473.410156 125.072044 2822.630859 128.070709 11754.939453 129.102417 23544.296875 130.065201 3228.156738 130.084778 2660.287109 130.96608 2555.835449 132.080322 10683.392578 136.075684 2119526.75 137.106796 5514.966309 138.091431 3762.347168 144.080276 10364.079102 144.960968 65266.140625 144.997604 10668.193359 146.060303 11882.898438 147.044281 57937.148438 150.090607 3459.078613 153.958725 4855.480957 155.974701 31747.173828 156.982666 5860.890137 159.010178 3241.138672 162.054764 12157.453125 164.070465 24366.712891 165.054565 564394.9375 175.118881 4430.245605 177.956512 20501.089844 178.05101 10920.539062 178.086121 389340.0625 182.0811 467789.28125 188.070145 11967.685547 200.972198 14632.339844 201.043427 4799.664062 201.060562 3191.577881 206.081284 19548.769531 206.099487 4258.938477 206.117325 5355.339844 211.107147 3526.142822 224.036224 3079.826904 224.056488 51186.96875 224.092804 32284.292969 224.127441 120177.226562 224.177567 6144.39502 226.043182 11626.004883 END IONS BEGIN IONS TITLE=CCMSLIB00016339453 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339453 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339453 SCANS=1048 56.965057 797.525574 73.028656 2292.208008 84.959862 896.87262 89.059219 989.790283 91.05423 2036.103394 93.069916 1974.111572 97.362259 897.835022 102.948311 1549.078979 111.968529 1175.97876 113.963577 7250.013184 114.948273 2276.924561 119.049553 7225.028809 121.064583 1547.098389 123.044159 6478.546875 130.065323 4152.898438 131.974152 4503.57373 132.958771 6661.160645 136.075699 165806.234375 137.079086 5950.443848 137.964447 5734.54541 141.958511 4215.677246 147.044128 4373.81543 153.958755 1194.988281 155.974701 37828.753906 156.983612 12157.12207 159.946396 2348.966064 159.96933 8949.192383 165.054642 46833.242188 166.058868 1283.664185 167.286087 1053.375977 172.952591 1895.157837 174.993362 6197.700684 176.981064 2213.535645 177.956345 26772.664062 178.028275 1034.826538 178.086212 38791.992188 178.956451 1583.97876 179.089813 1683.321289 182.08107 34684.375 182.96283 1339.194092 199.996521 1575.688354 200.972229 33624.5 201.973129 1641.694092 224.128662 7027.993652 225.109573 4629.07666 239.214386 1090.286377 END IONS BEGIN IONS TITLE=CCMSLIB00016339454 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339454 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339454 SCANS=1049 55.228016 852.859985 64.956757 757.051208 70.985947 1102.843994 75.428635 987.302246 89.238533 959.032104 91.054268 2040.945801 93.069839 4172.953613 102.740486 1003.881042 103.13118 943.054443 113.963692 5986.054688 114.948586 1284.005005 119.048981 1655.381104 121.064583 1210.463989 123.044441 1386.14917 131.570053 984.215332 131.973846 1801.752808 132.958527 2265.882568 136.075684 65775.742188 137.963699 1887.947632 141.958633 4836.065918 155.974823 25930.388672 156.98381 7364.79248 159.969101 7746.033203 165.054932 15783.456055 174.993073 5862.98291 177.956039 13862.143555 178.086441 15153.992188 182.081192 12312.289062 182.959457 977.976746 190.96373 999.234558 200.97258 16821.710938 223.094498 1570.251953 224.094101 1645.487671 224.128174 11737.383789 225.109589 13554.642578 END IONS BEGIN IONS TITLE=CCMSLIB00016339455 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339455 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339455 SCANS=1050 50.013531 939.710693 68.753586 882.770264 70.757271 943.076172 71.199707 898.078247 74.44239 854.600159 79.636551 902.877441 84.959702 1269.436523 91.054276 1532.68811 93.070076 4023.147949 113.96373 7869.950195 114.948448 2310.273438 119.0494 6296.343262 121.064987 1495.527954 123.044167 3704.67749 131.974182 3955.583008 132.959137 5619.106934 136.075699 86154.8125 137.079483 3888.903076 137.964386 5389.723145 141.958878 5805.19873 147.044083 2307.961914 153.959061 1354.81665 155.974792 36419.167969 156.983887 9720.243164 159.946442 4082.286865 159.969177 7874.566895 165.05455 26097.009766 166.057678 1133.324585 172.952881 4448.428223 174.993347 6211.13916 176.981461 1299.707886 177.956436 27202.111328 178.086243 18251.082031 179.090042 1212.427734 182.081299 19834.6875 190.964249 1315.002808 193.004211 1234.41394 199.997528 1271.915161 200.972244 27966.783203 201.973816 4226.116699 223.094864 1539.042236 224.128357 9494.961914 225.110626 4713.751465 END IONS BEGIN IONS TITLE=CCMSLIB00016339456 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339456 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339456 SCANS=1051 53.4128 773.242554 54.680214 826.05365 55.932304 896.335571 79.486412 867.904053 84.68615 933.628174 85.489624 876.388428 87.697487 955.061584 89.059891 1191.074219 91.053589 1164.366943 110.69429 947.122437 113.963806 8580.521484 114.948273 1634.075439 119.049202 5363.265137 121.064491 1243.467896 123.044342 6935.236816 130.064987 1442.834961 131.974091 4613.005859 132.958893 6597.615234 136.075714 88483.039062 137.07901 4597.040039 137.964127 4934.464355 141.958588 4888.812988 141.968567 1035.313599 143.376846 1042.264526 147.044205 2481.100342 155.974808 46025.527344 156.984558 10438.18457 159.946091 2270.266357 159.969437 6833.820801 165.054611 29331.96875 172.952271 1163.331421 174.992889 8376.408203 175.993317 1179.205566 176.981293 1526.881836 177.95636 24166.410156 178.086197 21316.931641 178.95668 1633.342041 182.081268 19066.894531 182.9617 1000.27771 200.972198 30966.378906 201.324829 1111.752075 201.342834 1106.168091 221.956512 1084.588257 224.128632 5272.717773 END IONS BEGIN IONS TITLE=CCMSLIB00016339457 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339457 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339457 SCANS=1052 55.054775 2137.980225 57.033909 4768.014648 57.03672 771.651611 58.99538 4514.147461 60.081097 1785.444702 69.070213 4384.452148 70.065414 4344.554688 70.727234 911.263611 72.081131 5767.995605 74.006165 1382.428955 76.02182 1243.730103 79.054352 1459.318604 81.070091 1074.922852 84.044579 1902.360107 84.080917 12286.44043 85.028404 13815.118164 86.096497 8693.447266 86.989891 5152.513672 88.853752 1090.89917 91.054253 12610.150391 92.648056 1305.724121 93.070015 9693.214844 95.04908 1345.563965 105.000298 1662.314941 105.069649 14899.798828 106.073479 2639.049805 107.049133 2616.861572 110.070961 2223.21875 113.963493 1709.021729 119.049156 27697.759766 120.080826 21801.673828 121.064774 6754.699707 121.084007 4490.04834 123.044014 28542.621094 129.102264 2404.393311 131.085266 1555.77417 132.958588 2656.633545 133.100922 17881.363281 134.105072 2472.891357 136.075699 514697.40625 137.079239 19844.048828 137.96402 4992.34375 141.95874 1453.088379 146.072189 1499.43689 147.044144 17444.892578 148.046555 1208.001953 155.974625 21337.548828 156.982376 6898.739746 159.080322 1575.280518 159.969086 1198.700806 161.096313 12093.351562 162.099487 2045.694824 165.054611 124549.40625 166.057587 5720.475098 166.086121 9074.632812 170.582596 1524.047852 174.992981 5859.997559 177.103012 2474.143066 177.956345 16405.072266 178.072647 9181.128906 178.086197 107026.070312 179.0896 5024.036621 182.081146 100704.851562 183.084625 5008.656738 200.972 16559.291016 223.144974 1272.41272 223.575348 2293.814453 224.093689 1441.406006 224.127075 8044.941895 224.175018 1563.677002 225.139038 1270.973511 END IONS BEGIN IONS TITLE=CCMSLIB00016339458 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339458 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339458 SCANS=1053 55.018421 5103.104004 55.054886 6425.251465 56.965233 1716.901855 57.033978 2072.349609 59.049595 2457.37085 64.678635 968.407898 65.0392 1414.187134 66.839531 1015.981934 67.054642 6387.066406 69.033867 10279.095703 69.070267 2010.24585 71.049385 12643.751953 72.835388 1075.763184 73.028641 1785.162964 79.054497 8661.44043 79.461075 973.053284 81.033844 2047.299805 81.070091 15181.900391 83.049217 11042.327148 85.028511 7755.667969 85.064926 7193.46875 87.044243 1569.656494 88.126541 957.480957 88.873878 1082.807983 91.054245 27910.820312 92.057915 1346.301758 92.504341 999.639343 93.069847 19235.414062 95.049164 33881.941406 95.085625 20301.566406 97.02845 9744.555664 97.064842 14522.730469 98.975403 1059.762573 99.043999 32490.191406 99.080399 6132.28418 101.023529 1634.721191 101.059654 5255.782227 105.03418 1516.143921 105.07 13315.823242 107.048927 11759.088867 107.085556 18664.085938 109.028603 2364.006348 109.064827 23785.529297 109.101242 8835.233398 111.043915 9249.036133 111.080391 35482.3125 113.023804 1594.0896 113.05983 13101.426758 113.096237 1269.69751 114.107162 1317.631958 115.039192 1865.182007 115.075516 2016.790527 117.070084 2362.459229 119.041786 1357.387085 119.049164 47760.019531 119.085541 20398.361328 120.052673 5803.183594 121.064781 19996.75 121.101273 15337.085938 123.044052 57599.820312 123.080406 30658.560547 123.117249 1490.410522 124.047287 2774.324951 125.059715 17325.380859 125.096451 12547.870117 125.470444 1104.978516 127.07518 6389.867676 131.085846 10516.291016 133.028198 1654.204346 133.065079 5178.402344 133.101242 6193.885742 135.044586 4686.905762 135.080612 17738.824219 135.116898 4548.443359 136.07579 943111.875 137.023178 2213.269531 137.060226 25984.296875 137.0793 86670.804688 137.095108 19516.470703 139.075287 17007.931641 140.046143 1483.384644 141.054672 1334.842407 141.091019 1436.901733 143.085724 4926.577637 145.064835 4483.709961 145.101715 9125.729492 147.044159 43064.039062 147.080414 18553.5 147.116821 6366.57373 148.047348 1974.307617 149.059784 9532.516602 149.096176 15760.099609 151.075333 14674.369141 151.111847 5403.626953 153.05455 2626.037598 153.091049 5317.09375 155.070465 7771.657715 155.106049 1227.960083 155.974792 4884.706055 156.982956 1305.910889 159.080673 7103.072754 159.117142 5007.128906 161.059647 6784.53125 161.096176 19535.318359 161.13208 2556.955078 163.039154 4763.131836 163.075729 12762.116211 163.11174 16481.369141 165.054718 259239.796875 165.091034 38849.515625 165.127243 2637.072266 166.058105 27951.425781 167.070267 9610.274414 167.107437 1758.592896 169.085602 1541.402588 177.091202 7611.013672 177.127167 2106.99585 177.956512 2368.479004 178.086334 210754.5625 179.034134 1930.155762 179.07045 11518.347656 179.089508 27345.505859 179.106583 19419.761719 180.041199 1458.168213 181.086227 11581.510742 181.12291 4594.111328 182.081238 205395.09375 183.065002 12270.333008 183.084549 19744.896484 183.099899 3161.267334 187.075378 1614.183838 189.091263 11874.386719 189.127701 7513.78125 192.062531 2165.786133 193.050415 9066.610352 195.065399 2608.360596 195.101395 4809.984375 197.080887 2356.713867 200.972107 1438.574829 205.085526 6772.381836 205.121796 7773.728027 206.081116 5350.340332 207.06575 19868.273438 207.083176 2166.234131 207.10083 33154.589844 207.138107 16896.873047 223.058258 6844.726074 223.094406 63187.523438 223.130264 11915.913086 224.094345 14618.162109 224.129318 7065.803711 224.163544 1310.966675 225.041733 8987.618164 225.076859 28915.369141 225.109985 205524.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016339459 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339459 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339459 SCANS=1054 64.193504 2355.267578 69.599739 2373.255371 73.933075 2596.335693 91.054649 4093.879883 92.061249 2641.584473 105.654259 2767.562256 107.049187 3219.70459 119.049057 13625.549805 123.043953 15354.457031 136.075287 712492.3125 147.043564 13837.738281 155.974045 16430.408203 156.98204 10680.569336 162.05455 10826.21582 165.054077 215363.375 177.956085 15065.058594 178.085587 155817.390625 180.065887 3364.691162 182.080612 199812.8125 193.778244 2851.002686 200.971832 14953.013672 224.063873 3139.609375 224.090851 3115.991943 224.127731 3385.099121 225.042404 3159.885254 226.042221 96671.21875 228.02179 3483.226562 235.822937 2567.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016339460 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339460 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339460 SCANS=1055 51.56213 878.218933 63.253445 880.6651 65.75489 937.194946 67.054207 827.529175 73.02874 1050.793579 77.891701 874.705261 80.049599 1107.496826 84.080963 3773.343506 86.096436 2333.771484 91.054268 1934.536621 103.002602 1168.501587 108.044556 7971.42334 110.070877 902.788208 113.963715 6298.790527 119.04921 4502.466309 120.080795 6069.413086 123.044189 4434.073242 131.974594 1965.152466 132.95871 1401.373535 136.075775 83583.890625 137.078842 4497.584961 137.964111 2005.211548 141.95871 6628.168945 147.043549 1546.397705 150.090164 1046.693359 153.958664 1080.900879 155.974884 17657.458984 156.982712 4570.526855 159.969604 4944.843262 165.05455 23332.691406 166.08667 1356.257446 168.051239 1110.730957 172.95253 2430.720947 174.993271 4216.28125 177.956726 12045.119141 178.04985 5717.624512 178.086166 17204.078125 178.955795 1123.807983 182.081253 17107.820312 199.20105 1011.64917 200.095642 937.142029 200.972641 12092.973633 201.973816 1850.551636 206.04483 1756.934937 206.081161 3791.407227 207.114334 1247.598633 223.144684 2317.882568 224.127289 1760.408569 225.123886 1769.746704 END IONS BEGIN IONS TITLE=CCMSLIB00016339461 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339461 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339461 SCANS=1056 50.312538 798.79718 60.044998 1401.639771 61.040085 49023.003906 71.049324 1594.656372 74.060303 1408.523804 75.026482 4913.666016 79.054291 1751.902466 81.033852 2243.631836 81.070015 4154.032227 84.044418 1161.157959 84.9599 5619.358887 85.028572 7257.677734 86.096718 1648.703857 91.054138 13285.084961 93.070091 1729.570312 95.049217 4994.829102 95.085602 2482.581787 97.02832 1985.348999 98.986862 1367.742188 105.070389 1114.533813 107.049179 2157.491211 107.085617 1512.280151 111.044235 1217.177734 113.059898 1323.345337 114.066162 7034.940918 114.091934 1259.94519 116.99707 3901.756592 118.065102 1884.332764 119.049171 27104.191406 120.080894 1776.62207 121.064888 2239.282227 123.044052 27499.400391 126.055283 1648.253784 127.038788 1147.258301 135.007736 2392.148926 135.08075 1157.985962 136.07579 550428.3125 137.060059 1523.727905 137.079483 20402.423828 144.065613 2446.122559 144.992279 5929.879883 147.044205 20602.636719 147.080032 1352.090698 149.096146 1159.117065 155.975052 4848.489746 156.98204 1208.54834 160.079178 8370.375977 163.002533 17443.109375 164.006638 1519.801147 164.070709 4136.368164 165.054764 140759.75 166.05867 6306.944824 178.085999 118772.140625 179.068771 1281.066162 179.089417 6951.57959 181.013184 1809.548828 181.042664 4870.243164 182.081284 115583.34375 183.084885 5030.071777 193.084091 1500.621338 196.108765 2201.145752 200.971725 1370.456421 206.081299 2337.062744 206.101227 1525.588623 206.136429 1582.088257 207.114624 1453.767212 223.14505 12043.811523 224.103043 16912.148438 224.128799 4573.241699 END IONS BEGIN IONS TITLE=CCMSLIB00016339462 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339462 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339462 SCANS=1057 53.518906 937.833801 55.018364 1228.323486 57.033745 1140.180786 61.040043 26442.582031 67.054581 2394.874023 69.070274 2289.184082 70.065193 1280.611816 73.028503 1004.618347 75.02655 4705.123047 76.039513 1180.428589 79.054352 2218.438232 81.033661 18533.533203 81.070045 5574.751953 84.044502 9004.324219 84.080887 1587.910278 84.959801 1580.331421 85.02832 2417.053955 86.060051 1964.775146 86.096474 6960.292969 87.044189 1316.866699 90.054832 1725.312988 91.054008 7191.28418 93.069572 1520.614868 94.028343 1172.243652 95.049141 6886.910156 95.085289 7815.128906 96.044449 1061.078247 99.080795 2017.727173 105.070328 1468.382935 107.049149 10716.453125 107.085434 1905.715088 108.044495 1322.331177 109.064423 2527.143066 109.075966 1221.797974 110.059967 1571.122192 111.043877 1837.203491 112.075798 4805.73584 113.059746 1695.504883 114.066185 10395.789062 116.997314 1366.334595 119.049263 13867.720703 119.085808 1445.684326 120.080727 2168.093994 121.064781 4922.755371 121.100883 1486.166382 122.05986 1642.705811 123.044014 17110.324219 123.080704 4676.708008 127.038574 1150.144165 129.06488 913.167358 130.050095 1870.077759 131.085236 2141.637695 133.064713 1080.157837 135.008331 1500.684448 135.080093 1854.999878 135.090836 1464.358521 136.075729 318825.8125 137.059982 2412.141357 137.079224 13283.959961 139.086746 1296.968384 141.090714 1794.835327 144.992508 2471.527344 146.059845 1580.001709 147.043945 11851.518555 147.080917 1916.998413 147.091553 1615.722168 148.075806 1700.084595 149.096832 1177.900269 150.055328 1227.629395 150.090973 1235.798828 151.075623 1656.125488 155.974579 2137.933838 160.07869 7941.274414 161.060043 1445.677002 161.09581 2514.829346 161.107544 1219.453613 162.091217 1201.4104 163.002304 12482.476562 163.075317 1578.165771 164.070541 4592.898926 164.106705 2611.093506 165.054642 80469.429688 165.090469 2024.327271 165.102173 1416.575073 166.057938 1891.411377 166.085693 1633.145752 177.090576 1839.915527 178.085678 74845.507812 178.121002 1588.0 179.117752 1339.675415 181.08577 1307.706421 182.0811 63997.695312 182.096863 2088.970215 183.084686 1804.290894 188.070404 2147.720215 188.106949 2013.088745 189.103714 1754.276733 196.146133 1471.837769 197.092865 1419.155029 201.449448 1153.128174 206.081497 7000.226562 206.117111 8378.541992 207.112976 5456.371094 223.059036 1353.05249 223.108047 5386.42041 223.144287 9602.248047 223.180069 1474.484741 224.090927 10333.708984 224.104263 12861.944336 224.12854 19027.173828 224.165665 7018.843262 225.12558 2388.294678 225.158936 1127.525635 END IONS BEGIN IONS TITLE=CCMSLIB00016339463 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339463 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339463 SCANS=1058 55.054501 839.231323 57.033833 1045.742798 60.044884 878.848083 61.040073 12105.087891 67.054611 2311.269775 69.033531 1564.693481 69.070297 1245.178589 73.084366 841.495178 75.026527 4582.416992 76.039459 2401.425293 76.075951 2336.366455 79.054764 1244.544189 81.070023 4271.373535 84.044395 8539.378906 84.080856 1833.329956 84.959854 5770.666504 85.02861 4099.539551 86.09642 9035.857422 87.044342 1027.25647 90.054276 1031.789307 91.054283 4297.225586 93.069504 1805.815796 95.048958 2430.229492 95.08567 4044.151367 98.986664 974.660461 99.080238 1946.128784 107.049034 13000.743164 107.084961 1132.573975 111.043983 1711.838379 112.07563 3968.280762 113.059814 1044.345825 114.066208 4116.078613 116.996979 1137.302856 119.04908 6829.167969 119.085144 1441.776489 120.044205 1310.598999 120.081108 2499.513672 121.065315 1644.859619 121.101227 1181.492676 123.044205 9083.039062 123.080345 4135.771973 129.844025 1140.093384 131.049515 1081.179565 131.086121 1515.734497 132.231644 1062.474854 134.096375 1532.276123 135.007523 1561.390137 136.075714 146121.484375 137.060013 1150.80542 137.079239 4236.870605 137.095718 1014.495056 141.091415 1400.266724 144.991913 4475.057129 147.044083 5461.191406 147.080139 2404.984375 147.091431 1415.415405 149.095413 1219.522217 153.252853 1060.390991 155.974808 2042.35083 160.079681 7663.010742 161.095459 1269.724609 161.107529 2257.858887 163.00267 13799.208984 163.07518 2131.496582 164.070755 1578.752563 164.090424 1830.468506 164.106979 4140.554688 165.040726 1301.05835 165.054733 35754.253906 165.090958 2377.498047 165.102859 1349.185547 177.955841 2134.764648 178.050446 1185.371582 178.085464 31670.654297 179.070297 3400.954102 181.043457 7687.413574 182.081131 30254.160156 182.096558 1151.545532 182.190063 986.088074 197.128845 1385.524536 200.973083 1169.750122 206.080841 1790.144409 206.11792 3836.771484 206.13649 4872.479004 207.113647 1735.661255 223.144363 5426.842285 224.050171 2418.131348 224.102493 8680.519531 224.128815 5590.533691 END IONS BEGIN IONS TITLE=CCMSLIB00016339464 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339464 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339464 SCANS=1059 50.490452 1031.54834 56.818153 927.603943 57.034019 1501.982422 57.732883 985.891907 59.049576 2084.427734 60.044861 4371.214355 60.055981 1163.056885 61.040043 83195.242188 67.054512 1328.092163 69.033691 2002.57251 69.070091 1193.028809 71.049339 1349.539551 74.060417 1026.662109 76.039673 1256.440186 79.054588 2094.385254 79.74176 1029.270142 81.033524 4583.319824 81.069885 2212.273682 84.044655 8375.484375 84.080894 2791.949219 84.959808 7239.067383 85.028427 7308.895508 86.06002 4813.079102 86.096298 13613.341797 91.054161 13573.448242 92.97567 1195.644165 93.069237 1262.122803 94.064804 1516.352051 95.048805 1719.809937 95.085526 1847.701538 96.044495 1822.985229 97.028366 6746.470703 98.031425 1149.044312 98.060005 1971.083252 99.080688 1415.191162 102.055115 1106.420654 102.970276 1524.949585 103.039261 1546.043945 103.075264 4441.476562 107.049088 9372.733398 107.085342 1420.347412 107.3433 1085.952393 107.730179 1030.110229 109.064438 1272.544434 109.075798 1558.999146 110.059967 1479.604492 111.044075 6310.12207 111.475128 1287.002808 112.07563 2061.310791 113.107239 2706.436523 114.054756 1800.708252 114.066498 10902.472656 114.091454 1377.63855 116.99736 1959.975708 119.049126 26371.578125 120.080704 4501.543457 121.06469 4870.916992 121.07634 1533.686646 121.10183 1222.458252 122.027176 2126.635742 122.095764 1617.444336 123.044075 29923.388672 123.080276 1811.755981 124.039131 1390.131714 126.090691 1554.263794 127.039101 1784.075562 134.059082 1196.467285 134.096222 1643.04248 135.007492 4681.913086 135.081284 1235.647217 135.091522 3978.012207 136.075714 539043.625 137.070312 1648.720947 137.079376 22903.962891 137.106689 1332.694702 138.091507 2063.513428 138.128098 1499.337402 144.065628 6419.439941 144.992065 6969.305176 147.044022 20570.65625 147.091812 5691.92334 148.075928 1908.409546 152.107529 1044.648682 153.137863 1102.877808 155.974792 4823.051758 159.080109 1573.702026 160.077957 1879.843018 161.09642 2580.534912 161.107712 7348.37793 163.002731 21968.574219 163.075073 1839.030518 163.08667 9145.374023 163.122803 1248.107666 164.070389 2289.755859 165.054657 130476.625 165.102402 6883.717773 166.058319 7346.085449 166.0858 11774.838867 177.102982 1868.503174 177.13855 6303.338379 177.955093 1253.412598 178.085785 101631.703125 178.143265 1687.526489 179.06958 1916.773926 179.089386 2448.626953 179.117584 10142.486328 180.101486 1864.884521 181.013123 1504.163574 181.084 2320.719238 182.081177 102787.804688 183.084808 4928.815918 188.106842 1856.083984 189.102707 12297.376953 189.138916 4914.074707 193.084473 1353.873413 195.150345 1216.263062 196.144455 2635.676025 200.972183 1457.430542 205.133423 9066.316406 206.08139 6706.86084 206.100784 1466.992798 206.11821 5635.87207 206.1371 1462.582764 207.076706 5034.05127 207.113052 23383.994141 207.148926 7109.419922 223.109131 2678.17627 223.14418 47685.335938 223.17952 1450.73291 224.102768 21008.236328 224.125809 1928.754883 224.142197 16363.585938 224.177475 13845.400391 225.073212 7228.487305 225.122116 13143.305664 225.159973 4012.969238 END IONS BEGIN IONS TITLE=CCMSLIB00016339465 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339465 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339465 SCANS=1060 54.357563 780.541321 59.049725 1817.700928 70.065475 1305.178223 73.028801 1652.695435 80.592522 940.261292 87.044189 1840.303101 89.059692 2360.670166 91.053886 1329.947754 94.084984 1031.394409 102.94767 1052.591309 103.038872 1046.25769 103.074951 1451.173584 113.963951 1968.030029 114.948441 1592.37793 114.997856 1006.953796 119.049347 5095.995117 120.193443 982.419556 123.04435 5227.942383 131.070435 1299.747803 132.958603 3851.975586 133.08606 1840.744873 136.075806 102969.398438 137.060013 1481.857178 137.078781 1616.827271 137.964401 4722.720703 141.959183 1664.797119 147.044083 1752.725586 153.958328 1287.873657 155.974808 20970.482422 156.983063 6138.290527 157.982681 1353.085083 159.94635 1296.25 159.969223 2327.493408 165.054703 26115.75 174.993011 5550.001953 177.956665 12112.412109 178.086212 20432.214844 182.081421 21354.6875 200.972122 17542.210938 223.093842 1150.481812 223.143295 1603.302368 224.092087 2369.120361 225.109985 5960.812012 END IONS BEGIN IONS TITLE=CCMSLIB00016339466 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339466 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339466 SCANS=1061 57.202553 10230.870117 65.039124 10636.961914 67.125252 10829.668945 73.028641 18080.351562 77.038673 13867.678711 79.053978 12614.524414 84.123589 10684.052734 88.27774 9648.498047 89.060173 10231.601562 91.054199 689220.5 91.740555 10703.769531 92.05764 28072.734375 93.069931 16000.267578 95.049095 82957.398438 98.187851 11088.382812 107.049095 72445.351562 107.351822 13114.869141 109.064934 18826.595703 114.110443 12631.257812 118.065094 23924.9375 119.049202 1746476.625 120.052292 174173.0625 121.06472 63822.34375 123.044052 1760348.5 124.047379 155538.3125 136.075729 42451396.0 137.079208 3976597.75 146.060318 11310.273438 147.044128 1408992.625 148.047119 157774.390625 150.963638 12471.423828 164.070999 49908.441406 165.054749 11501754.0 166.058151 1195498.875 178.086334 11018269.0 179.089737 1390963.125 182.081238 10890942.0 183.084656 1188766.5 206.081085 193036.578125 207.083694 17366.294922 224.091919 271703.71875 224.127991 74446.804688 225.110504 180351.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016339467 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339467 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339467 SCANS=1062 59.049561 1537.279541 61.033161 772.120911 70.065475 4003.145264 84.081154 836.422791 87.044205 5077.893555 89.059486 2197.228516 103.075134 1406.633179 113.963684 1895.859985 114.947929 1630.254028 120.080452 1059.75708 121.086006 1600.537231 131.974426 1137.926636 132.95871 2139.452148 133.085449 994.291077 134.096649 4416.204102 136.075653 44629.296875 137.078735 1242.380737 137.963821 2104.497314 141.958664 2318.941162 155.974609 23300.199219 156.982712 5335.807129 159.945663 1097.819458 161.107864 4042.063232 165.054581 12282.507812 172.952728 1308.848999 174.992874 4462.366211 177.956177 14947.930664 178.086136 9698.478516 178.95726 1018.084778 182.081467 9869.689453 199.688507 948.550964 200.971924 15932.15332 224.093201 1085.410767 225.10965 4721.022949 228.248001 1019.121643 END IONS BEGIN IONS TITLE=CCMSLIB00016339468 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339468 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339468 SCANS=1063 50.636395 2418.106445 53.010731 2148.678711 56.965439 3752.387695 74.948288 2322.342529 76.689842 2564.629639 88.039818 4935.020508 91.054657 14720.104492 103.460747 2717.320068 107.048569 3213.223633 119.048912 32497.533203 123.044113 33806.820312 136.075333 1507693.125 143.033493 26137.339844 147.043442 30740.349609 155.974487 14990.943359 156.982147 6512.436035 161.044891 3237.10083 162.054245 16423.380859 164.069656 3102.435059 165.054138 474650.9375 174.992691 4977.433594 175.027679 21794.347656 177.955643 11446.597656 178.085663 364638.90625 182.080688 394379.59375 182.996704 3248.953369 193.038437 6510.165039 200.972183 15957.980469 201.005814 20445.177734 201.023224 3279.139404 206.079376 3879.220215 219.017746 19390.027344 224.063568 12859.804688 224.089737 10427.672852 226.042343 81169.585938 228.023743 3115.952881 END IONS BEGIN IONS TITLE=CCMSLIB00016339469 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339469 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339469 SCANS=1064 55.249733 1861.310181 60.03492 1941.057495 69.184135 3393.587402 77.574471 1841.642822 91.054733 18752.388672 93.070465 3843.607422 95.049637 4456.711426 102.948868 2666.714355 113.893463 1918.921265 113.963966 6138.750977 118.94326 1974.664429 119.049408 28100.298828 123.044281 23041.142578 136.075775 256240.6875 137.079208 6508.504883 141.490311 1754.196289 141.958755 3072.701416 147.043854 10818.556641 147.063446 2478.037109 155.975159 8866.069336 159.969559 3603.158691 165.054642 52215.703125 175.058395 2527.452637 177.95636 4935.806152 178.071472 2556.846924 178.086197 57912.902344 182.081299 54134.601562 182.267792 2075.931152 190.65416 2190.876709 200.972412 8421.976562 206.081421 2524.58252 222.745773 1899.447632 224.092651 4218.393066 224.127853 6408.242188 END IONS BEGIN IONS TITLE=CCMSLIB00016339470 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0107) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339470 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339470 SCANS=1065 51.381172 549.092468 54.371513 462.105652 55.054783 559.719727 56.30954 556.509094 58.065563 639.158264 60.081112 552.04425 61.459831 504.286438 72.937508 3289.030029 79.05471 722.942444 84.081009 729.374146 84.937637 747.690125 84.959915 2926.980957 86.096519 1279.845703 90.947571 685.503174 90.976784 1068.846436 91.054199 2409.195557 93.070023 7720.993164 99.850182 596.656921 101.950203 664.963745 107.085892 8205.929688 109.06488 538.443665 112.793846 555.467102 113.964165 8928.260742 116.542442 573.867249 118.06562 707.115662 119.049545 3403.578613 119.32972 597.573486 120.081207 4426.76123 121.065201 2216.534424 121.084793 1321.019897 121.101807 8288.230469 123.044403 1233.359985 129.102631 595.402832 130.087173 983.961365 131.974991 3715.356201 136.076187 50881.347656 137.079803 4684.038574 137.964874 737.82019 140.580719 587.527405 141.959106 10652.936523 147.04425 2707.250244 148.9767 657.265564 149.096634 3209.108154 153.959473 1348.393188 155.975128 5530.301758 156.983017 806.012573 159.968979 12778.370117 160.98703 1113.874268 161.96991 732.169189 164.070496 956.88855 165.054825 18654.964844 166.057999 1235.405029 167.089828 1268.825562 174.008072 622.154846 177.957077 3969.827393 178.050552 855.513245 178.086594 12764.027344 179.089447 724.766663 182.081741 10324.920898 183.084595 1278.099243 196.145279 687.748108 200.973526 5120.715332 202.016678 2805.324219 202.557022 634.033752 216.679199 615.89209 224.128067 12266.886719 225.074829 2530.391602 225.122879 825.528503 225.132492 1471.866455 END IONS BEGIN IONS TITLE=CCMSLIB00016339471 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339471 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339471 SCANS=1066 53.075634 1763.138306 54.959476 2096.008301 58.065975 2630.938232 62.97023 1781.613159 68.709915 3975.362793 72.93782 5121.750977 90.948021 2430.271484 91.054726 28559.675781 93.070091 2665.08374 95.049644 4596.938477 95.376251 2067.303467 102.948418 2793.489502 106.768906 2230.012695 113.963783 5930.398926 119.049446 37352.113281 121.064911 2267.764893 123.044174 28243.341797 134.65625 1869.710693 136.075745 302971.40625 137.078888 2149.441895 141.95874 3019.271484 147.044296 9799.499023 155.974716 9272.953125 156.983749 2241.463623 159.968918 3947.809326 165.054657 53815.335938 177.95636 6170.022949 178.086121 70312.984375 182.081177 67737.726562 183.084183 2543.708008 200.97229 10081.404297 224.092819 2409.873535 224.128632 8323.201172 END IONS BEGIN IONS TITLE=CCMSLIB00016339472 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339472 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339472 SCANS=1067 50.789982 965.673157 54.202877 815.232117 59.049789 1566.928101 60.99699 987.646423 61.04007 15790.15625 61.236263 844.827087 69.033829 2052.78418 69.069992 1213.269897 70.06559 1727.799561 71.049591 1400.425171 75.026611 5754.881348 79.054489 1372.236816 81.070038 2537.604004 84.044586 1713.61853 84.080925 4543.513672 84.959808 2514.620117 86.096519 4794.314453 87.044014 1368.9375 89.041489 1161.526733 91.054184 5632.677246 93.069778 1635.049438 94.065308 1289.910767 95.049118 2196.991699 95.085533 2257.362549 96.664246 933.093262 99.001549 1018.353943 99.044113 1175.129639 100.039268 17731.1875 101.023216 1520.667114 103.039001 1185.025024 105.070099 1551.167603 107.049156 82453.257812 107.085777 1253.445679 108.052643 2536.15918 110.059883 1367.01123 111.044495 1392.971558 111.092133 1559.904663 112.075523 7288.157715 113.059464 1658.230835 113.071442 1044.452759 114.06617 6716.946777 114.091454 3997.813232 116.996811 1954.376587 118.049805 5832.475586 118.065056 1388.956543 119.049294 10492.191406 120.080925 4634.712402 121.064919 1581.451782 121.101471 1006.215271 123.04406 10975.621094 123.052788 1288.332153 123.080261 1901.81958 124.075844 1173.211304 126.46402 1028.483276 129.066116 1052.289917 135.007721 1935.791138 136.07576 156624.609375 137.079239 7000.071777 144.992325 2607.172119 147.043991 5541.791016 147.092026 1233.39563 149.07103 1597.392212 151.039932 2959.521973 151.0504 7045.898926 151.12384 1178.404663 155.974655 3937.35791 160.079391 12269.635742 161.08107 1086.698364 161.107605 2473.394775 163.002747 16299.338867 164.071304 1938.835327 164.107422 4154.55127 165.040634 1669.564087 165.054733 45425.742188 165.067978 2026.02356 165.090881 3677.071289 165.102936 4704.967773 166.058044 1258.874878 166.086197 1111.685913 177.138916 1162.544556 177.956055 1333.464355 178.086121 40805.875 178.100815 1384.773438 179.090805 1684.569702 179.118378 1628.74646 181.013855 1390.63855 182.081345 33626.253906 189.10379 1593.545532 192.604919 1205.314209 197.128754 8447.842773 205.098541 1268.469482 206.117981 4168.92627 207.064636 1959.050903 207.112976 13250.918945 208.043411 1173.512451 223.109604 3341.194824 223.144531 8720.953125 224.089325 1929.827148 224.106827 2099.005859 224.128708 11092.716797 224.164856 3961.265625 225.025101 1438.758667 225.123672 17808.720703 END IONS BEGIN IONS TITLE=CCMSLIB00016339473 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339473 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339473 SCANS=1068 50.680237 809.834961 51.04845 854.259949 56.141781 864.198669 58.065647 7633.955566 60.081364 2406.059814 64.022018 944.508667 65.616699 994.149597 68.179527 941.461548 69.033897 1300.014648 69.317451 921.979126 71.049629 2005.001587 73.028702 27386.806641 79.054459 2463.30127 81.070213 2088.621582 83.049324 1387.568481 84.960037 1424.342896 85.02858 1841.548096 85.065041 1837.923828 87.043999 1694.304077 89.059929 13037.880859 90.976761 1160.587891 91.054169 15228.702148 93.069946 19350.095703 95.04921 7506.368164 95.085701 4072.273438 97.028427 1124.016968 97.064804 1791.150146 99.044106 4628.092285 101.059845 1227.41333 105.069839 1793.311768 107.04866 1642.537109 107.085335 4667.402832 109.064804 2055.77124 111.044357 1098.030273 111.080559 3830.178711 113.06015 1326.02002 113.964058 4293.127441 114.066429 1973.023193 119.049141 34336.417969 119.08548 2505.936768 120.052826 4061.824707 121.064735 15350.813477 121.101334 5187.198242 123.044014 33698.210938 123.080528 3938.261719 125.059776 2048.462646 131.085373 1156.980469 133.086243 2190.637451 135.080261 2073.173584 136.075745 735255.125 137.059723 3849.137939 137.079269 67653.351562 137.095291 1797.808716 137.964218 1420.087524 139.075195 1847.502319 139.111786 6256.164551 141.95871 2513.615967 145.100937 1266.215332 147.044067 23538.644531 147.08075 1272.94812 147.116928 4098.091309 148.047241 1524.807007 149.023544 4389.590332 149.095886 4248.913574 151.075378 1095.679688 155.974411 9519.470703 156.983261 2128.983398 159.969498 1390.069824 163.075134 1872.89978 163.110321 1865.7854 165.054733 214778.78125 165.091385 5599.184082 166.058228 26316.669922 167.107452 2182.019775 171.115891 1333.922241 177.05275 1330.553711 177.956635 6406.362793 178.086334 173228.4375 179.074142 1269.733276 179.090057 21813.421875 179.105728 1622.772705 182.081268 177584.21875 183.08493 19022.474609 189.090912 1867.399048 193.050232 1381.35791 195.064896 1262.066162 195.12236 1530.614868 199.996689 1170.936157 200.972519 8664.484375 201.973679 1852.03418 206.080338 2579.632812 207.067139 3164.986328 207.098907 16797.705078 207.13855 5093.875977 223.094284 36689.535156 223.115433 2475.099854 223.146057 1205.834351 224.058395 984.843506 224.095139 8778.305664 224.128189 54757.4375 224.161682 1535.084839 225.040909 6868.954102 225.073532 11531.388672 225.109924 255491.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016339474 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339474 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339474 SCANS=1069 50.83107 881.181213 57.418118 1027.135986 58.065685 6379.48584 59.211052 968.037598 60.081287 4777.465332 65.038963 1164.891357 67.054504 1390.267456 70.065308 1789.285156 71.049263 1313.841797 73.028664 34021.292969 74.032043 1652.568115 74.096596 1108.744629 79.054489 5839.896973 81.069923 1985.76001 83.049446 1206.960083 85.028671 2795.947266 89.059753 16446.302734 91.054245 29180.943359 93.069839 18960.994141 94.072983 1229.938477 95.049026 8451.442383 95.085503 2692.346436 97.064896 1709.113037 99.044014 6457.809082 103.054237 1468.362061 105.022408 1225.557373 105.070053 2289.956299 106.476082 1399.591309 106.687401 1048.113525 107.049149 7535.0625 107.085579 6853.98291 108.044464 1067.007568 109.06469 7698.861816 109.100929 1560.61438 111.044197 1508.506958 111.080421 2850.452637 113.963722 5461.96875 114.06633 1533.700928 115.167267 1200.850586 119.04921 66210.945312 119.085274 5117.86377 120.052414 6363.469238 121.064827 14651.699219 121.101288 2527.189453 123.043999 77764.5 123.080284 2279.518799 124.047211 2849.483643 125.059929 2228.068115 125.096344 1451.729492 125.949203 1110.998413 131.97345 1566.019287 133.065323 1309.386841 133.085754 6145.799316 135.080688 2129.501709 136.075684 1679795.75 137.059448 5043.554688 137.079132 155701.984375 137.963608 1531.431152 139.038849 2339.635498 139.075089 1656.766602 139.111847 8247.751953 141.958176 2521.587646 147.044113 54486.445312 147.080414 2887.018066 147.116653 1637.52832 148.046844 5043.254883 148.112595 1618.818359 149.023468 1543.18335 149.0961 2462.487061 151.111328 1468.609619 155.974915 10413.878906 156.982681 2045.681885 159.969391 2458.616699 161.096588 4192.841309 162.426071 1269.001099 163.039261 1372.037476 163.074829 2524.861572 163.110367 1256.504761 165.054703 492711.9375 166.05809 51823.914062 166.122543 39337.378906 167.035141 1255.404053 167.069077 1360.20813 167.125961 5691.186523 177.95639 6762.921875 178.086258 415693.3125 179.089767 48355.546875 182.081192 424247.75 183.084625 49002.632812 189.090942 2423.624023 189.12854 1391.443726 193.049103 4354.009277 199.997879 1824.000244 200.971619 10061.294922 206.08139 10014.399414 206.152283 1673.9823 207.065018 7295.208984 207.098846 34338.511719 207.136826 1835.668457 223.094666 35685.855469 223.115265 5054.314453 223.144562 18915.201172 224.093719 16684.181641 224.128067 52364.097656 224.162979 12059.011719 225.073547 16744.835938 225.109787 518775.40625 225.155869 14602.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016339475 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339475 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339475 SCANS=1070 57.034039 1281.77063 61.010967 1841.671875 61.040043 15302.555664 65.038849 1191.166138 67.054581 6262.249512 69.033745 1914.336304 69.070465 1635.113159 70.065193 1691.731689 70.482368 963.746033 71.049408 4381.784668 73.02861 8367.662109 74.915237 955.381653 75.026703 2475.19458 76.039284 1315.159302 78.408783 1155.172485 79.054749 1639.056519 81.033592 5358.774414 81.069954 7565.16748 82.065224 1622.180908 82.69149 1014.105164 84.044357 19599.634766 84.080833 2594.861816 84.959808 2255.014893 85.028496 5349.117188 86.060127 2872.344727 86.096397 18864.066406 89.059731 2882.380127 91.054268 19552.025391 93.069801 5020.224121 94.065498 945.241089 95.049141 11434.448242 95.085526 7133.349121 99.043854 1173.337891 100.075638 1654.000732 100.503433 1141.163452 102.054993 2708.706787 105.070068 1540.313965 107.049019 25089.427734 107.085648 2072.71167 108.141106 1299.271729 109.064758 1431.794189 109.101265 2575.158936 110.060219 5322.66748 111.044006 5512.877441 112.075623 2323.702148 113.059746 2036.135132 114.066109 20424.03125 114.091415 1450.903687 114.106941 1137.199707 118.065109 2038.915649 119.049133 44585.925781 119.085228 2350.754639 120.052582 1411.870728 120.080673 4549.412598 121.064941 6828.970703 122.026711 5489.247559 122.096535 1356.923096 123.04393 46397.191406 123.080536 4610.010254 127.039085 2870.389648 128.070221 1980.080444 130.049744 5875.900391 131.07016 5736.665527 134.096848 1407.169067 135.080109 1717.303711 136.075668 901699.6875 137.061172 2151.286865 137.070084 1446.758667 137.079422 39025.082031 138.091751 1414.924561 139.086838 1286.54895 143.052933 1289.959229 147.044128 31415.259766 150.091064 1789.877075 150.420441 1083.834473 151.050491 1622.912598 155.070511 1408.272339 155.974625 2260.810791 160.078659 6887.514648 160.111908 1278.651367 161.060593 2113.739258 161.09584 3878.100586 161.107849 2510.061279 163.002457 12228.536133 163.074402 1531.910034 163.086868 2947.419189 163.110825 1380.210327 164.036743 1277.453003 164.070389 6429.661621 164.106918 7165.721191 165.054657 233363.09375 166.057861 11323.112305 166.086136 2209.102539 177.090805 1296.942383 177.955246 1586.922852 178.086166 158326.46875 178.098373 36635.871094 178.121338 3055.495605 179.071075 1989.388672 179.089523 8160.097168 179.10405 1342.423218 181.133865 1226.376587 182.081085 169438.109375 183.084244 9279.431641 188.070602 1953.918823 188.107346 1837.286377 193.084686 4424.555176 196.10881 1825.407715 197.128082 6599.151367 206.081268 6118.480957 206.118362 5265.125977 207.114426 2603.429688 223.144058 7562.68457 224.103058 34839.894531 224.128448 9587.358398 224.163925 2095.426514 225.072968 2130.5 225.125153 1657.713501 END IONS BEGIN IONS TITLE=CCMSLIB00016339476 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339476 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339476 SCANS=1071 65.397995 1941.914429 68.354446 3902.537109 68.357452 2037.161865 69.80687 1703.54126 70.823502 1650.828613 71.741241 1971.059814 72.937805 5215.827637 79.055038 2163.837402 87.402977 1911.40271 90.948441 2040.750244 91.05484 9161.868164 93.070572 6125.072266 96.938141 2447.752441 102.948624 2881.538574 113.964241 8924.830078 114.948769 3478.585693 119.049385 13055.15918 122.906372 1850.681152 123.04438 12239.368164 132.959091 2107.495117 136.07576 120390.75 137.964081 3317.580322 141.958694 3311.209473 142.967194 1828.334961 145.644226 2476.222656 147.044174 4213.694336 147.544571 2342.799316 151.064804 1823.55481 153.959061 2193.339355 155.97464 14000.526367 156.982483 4478.775879 159.969421 4993.003906 165.054855 24170.0 177.95639 7951.061523 178.086212 24984.078125 182.081406 27153.978516 196.413757 1960.463989 200.972717 15024.740234 224.12851 5446.008789 END IONS BEGIN IONS TITLE=CCMSLIB00016339477 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339477 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339477 SCANS=1072 54.274384 833.599182 55.819298 812.006897 56.002064 824.569641 56.151173 874.180908 56.529709 731.391357 61.040104 9284.966797 67.054649 1530.501709 69.033791 1195.708374 69.070274 2091.493652 73.028664 1223.11853 73.255402 812.11969 75.026688 2010.680786 76.039429 907.745911 79.054329 996.916687 81.070023 4641.508789 84.044548 7711.327148 84.081078 5742.46582 84.95974 1988.645386 85.028549 1036.493408 86.096519 9157.09082 87.043869 1051.415161 90.054932 2161.301758 91.054161 4579.121094 93.069794 5025.331543 94.065094 996.078918 95.049255 6673.890625 95.085548 1988.040894 97.064842 1724.557983 103.075249 1832.157715 107.049217 11220.954102 107.085541 1965.780151 109.064972 2479.992432 111.044266 1187.704468 112.075684 1392.230347 113.059624 1552.208252 116.997223 1289.929321 117.069649 1162.62207 119.049278 5260.569336 119.085449 1956.301758 120.080727 5561.020508 121.064812 5487.003418 121.075531 987.929382 122.02697 4793.248535 123.044022 5344.444824 123.080566 1717.572876 124.075897 1277.707275 131.085999 2197.869873 134.096481 1616.896484 135.080856 1443.640015 136.075745 127959.570312 137.060272 1630.569214 137.079086 6690.80127 138.090912 1604.819702 143.421844 1073.111328 144.992157 4018.52124 147.043976 4125.000977 147.080307 2202.696289 147.091476 2135.463867 149.096634 1204.871094 151.075317 1407.091187 155.974854 5166.309082 156.98288 1233.895264 159.080185 1594.560669 160.078262 1244.186035 161.095764 2305.01123 161.107391 1767.025757 163.002625 11047.200195 163.075363 1365.281616 163.112167 1826.216431 164.070358 4001.349609 164.105698 1167.764893 165.054657 33420.75 165.091095 4714.442871 166.058121 1649.594727 166.085922 1802.481201 167.071564 1677.036133 177.089539 1953.181885 177.103302 1409.890259 177.140503 3490.109863 178.033432 1470.58606 178.085892 28165.306641 179.11821 1573.405151 180.102066 1426.520996 181.013168 1317.740601 182.080948 25682.582031 189.090897 1333.797974 197.128723 2307.1875 200.97258 1411.444214 206.080765 4542.41748 206.117706 1912.771484 206.136398 1141.875854 207.114426 4575.71875 223.110443 3573.677734 223.14447 20584.431641 224.092865 4557.708984 224.12648 10985.362305 224.147369 2201.881348 224.165863 3413.179932 225.088974 2207.12207 225.124939 10759.998047 END IONS BEGIN IONS TITLE=CCMSLIB00016339478 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339478 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339478 SCANS=1073 52.954929 844.475464 56.402756 761.951538 59.049469 1929.292358 59.757812 887.485229 60.922428 869.824707 63.057259 877.13031 64.629219 867.383789 81.137665 827.805481 87.044197 889.317627 89.060165 973.113708 92.478569 982.744568 103.075104 1089.541138 109.411736 1181.767578 113.963768 6146.873535 119.049232 1558.685791 120.080688 5031.456543 123.043808 1049.654541 127.774269 928.281799 129.82225 977.995117 131.974564 2101.332275 132.958847 2093.020508 134.096329 1587.573364 136.075821 54296.1875 137.964188 2233.283936 141.958893 1728.567383 155.974838 20276.289062 156.982666 6540.155273 159.946732 1047.580322 159.969193 4080.023193 161.107178 2236.531982 165.055161 13681.171875 172.952484 4028.531006 174.993378 5084.893066 177.956451 12801.833984 178.086288 9374.527344 182.081894 9161.446289 200.972168 13014.024414 201.972626 1158.508179 208.035294 1241.00708 224.090622 1483.972168 224.128769 1442.86731 225.108841 1237.551147 225.159409 940.632996 END IONS BEGIN IONS TITLE=CCMSLIB00016339479 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339479 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339479 SCANS=1074 52.138496 1142.513794 55.018585 2977.308105 55.055161 2062.203369 55.950977 1240.557861 56.965637 1702.752563 57.034309 1767.787598 57.31538 1559.368896 58.065842 1593.094971 58.361702 1334.890625 58.995781 1557.954712 59.049992 2357.355225 59.827293 1293.467041 61.896297 1249.820557 65.039253 2224.508057 67.054916 7264.862305 69.034035 5810.575195 69.070526 7539.20459 70.065704 2549.202881 71.049637 6247.779297 74.097183 1524.528687 75.026794 11485.540039 76.039795 2561.577393 77.039001 1859.075195 79.054794 6827.361328 81.033752 12128.686523 81.070061 13365.6875 82.065361 2274.923828 83.049431 2905.229248 84.04483 6806.564941 84.081207 7766.338867 84.960091 2613.235596 85.028862 7966.731445 86.060364 2791.968506 86.096642 3065.085693 86.990791 1487.180786 87.044304 1416.494873 90.055138 3652.318115 91.054298 77458.085938 93.070053 12188.463867 93.548599 1428.986816 94.065323 1681.197144 95.049294 24691.394531 95.085754 13338.37207 96.044624 1840.492676 96.080841 1649.17395 97.065147 3036.272461 97.089386 1543.15625 98.060272 1936.664307 99.04393 5566.253906 99.080559 3478.640381 102.02549 1601.237183 103.054207 3711.394287 103.075668 1623.775757 105.033989 1790.671875 105.069923 6159.358398 105.536316 1946.554443 106.050117 2412.193359 106.065102 1724.721924 107.049088 28980.011719 107.08609 7957.104492 107.351601 2045.945068 108.044983 1446.713867 109.0289 7771.637695 109.06501 9241.101562 109.101318 3107.38623 110.06041 6281.775879 111.044472 6940.02832 111.080658 1714.892578 112.07592 12432.327148 113.059975 3251.462646 115.075363 1449.578857 117.069962 3748.773193 118.065285 6234.754395 119.049286 168144.34375 119.085625 6583.575684 119.747787 1781.110107 120.052849 3620.147949 120.081047 19672.457031 121.065094 17774.757812 121.076103 2628.539062 121.10157 6904.094727 122.060257 5586.315918 123.044144 182909.0625 123.079811 10679.805664 124.047348 3208.188965 124.07592 6088.771484 125.060005 3121.837646 131.049179 17484.734375 131.085648 3656.207764 131.975616 1542.931885 133.065643 2374.400146 133.076477 1632.505859 133.101593 3143.490479 134.06015 1901.520874 135.044067 2042.303711 135.080383 7997.178223 135.11734 2456.197021 136.075821 3520637.0 136.311218 1680.273682 137.0616 14618.571289 137.079269 94183.390625 138.091721 2755.126465 138.115738 1598.289307 139.07579 2401.630859 139.086456 1882.424805 140.016922 1838.793335 140.070053 2033.335205 141.06604 1485.29248 141.091156 2324.102051 145.06488 3727.423828 145.101822 2232.621582 146.060059 8866.580078 147.044235 126785.320312 147.079941 2745.854492 148.047928 2628.500732 149.023331 14105.146484 149.060623 14455.683594 149.096451 9657.09082 150.054291 10879.725586 150.091522 8735.300781 151.040405 2031.389893 151.050247 4510.535156 151.076309 1808.801392 151.086823 10534.888672 152.070831 1663.961792 152.106674 2532.950684 154.050293 2897.638184 155.118393 1706.218994 155.974854 6071.869141 159.080612 6475.224121 159.970627 2229.187988 160.077881 16397.464844 160.112762 18132.210938 161.059784 7143.539062 161.096115 6075.6875 162.055771 2065.410156 162.092087 13790.275391 163.075333 17584.488281 163.086777 1792.803223 163.148422 6102.28125 164.070724 10116.916992 164.107132 9725.046875 165.05484 919774.375 166.058411 30205.939453 166.086334 10284.925781 175.039124 2413.011963 177.054779 9435.068359 177.090881 9251.506836 177.10347 2206.972412 177.127289 2564.661377 177.9561 2751.570801 178.086411 764074.0 179.045441 3220.043701 179.069946 7567.515137 179.091507 30899.837891 179.11702 2359.889893 180.102051 2293.725098 181.042404 2634.685791 181.085922 10314.166992 182.081314 754928.125 183.066818 3247.347412 183.084396 30079.578125 188.070221 12153.943359 188.107941 12185.196289 196.096756 7516.724609 197.091522 6937.321289 197.128662 1881.818237 200.972763 5842.216797 201.050064 6723.503418 205.086182 7374.016602 206.08107 48014.667969 206.11734 77505.890625 207.063416 3203.547607 207.082764 3556.604492 207.114502 15610.706055 223.060272 10416.317383 223.094193 3480.518311 223.109406 12517.486328 223.144531 19007.017578 224.092438 64539.695312 224.127899 126021.234375 224.164932 18876.03125 225.092667 3412.655518 225.124893 15375.424805 225.159882 2054.369385 END IONS BEGIN IONS TITLE=CCMSLIB00016339480 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339480 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339480 SCANS=1075 79.203972 0.0 79.204636 0.0 79.205307 0.0 91.050117 0.0 91.050941 0.0 91.051765 0.0 91.055061 2314.424316 91.058342 0.0 91.059166 0.0 91.05999 0.0 94.567184 0.0 94.568054 0.0 94.568932 0.0 94.572418 1819.372559 94.575859 0.0 94.576729 0.0 94.577599 0.0 103.625198 0.0 103.626198 0.0 103.627197 0.0 103.631203 1801.475586 103.635223 0.0 103.636223 0.0 103.637222 0.0 119.039375 0.0 119.040611 0.0 119.04184 0.0 119.049232 32380.912109 119.056496 0.0 119.057724 0.0 119.05896 0.0 122.739105 0.0 122.740395 0.0 122.741684 0.0 122.746841 1902.387451 122.751961 0.0 122.75325 0.0 122.754539 0.0 130.082565 0.0 130.083969 0.0 130.085373 0.0 130.091003 1828.145264 130.096634 0.0 130.098038 0.0 130.099442 0.0 136.059326 0.0 136.060822 0.0 136.062332 0.0 136.075882 113351.429688 136.086395 4372.740723 136.090897 0.0 136.092407 0.0 136.093903 0.0 137.954575 0.0 137.956116 0.0 137.957657 0.0 137.963806 2674.233398 137.970001 0.0 137.971542 0.0 137.973083 0.0 153.94722 0.0 153.949036 0.0 153.950851 0.0 153.958099 2389.585938 153.965393 0.0 153.967209 0.0 153.969025 0.0 155.959808 0.0 155.961655 0.0 155.963501 0.0 155.974594 26825.271484 155.985672 0.0 155.987534 0.0 155.98938 0.0 156.969711 0.0 156.971573 0.0 156.97345 0.0 156.982773 8564.384766 156.992081 0.0 156.993958 0.0 156.995819 0.0 159.936111 0.0 159.938034 0.0 159.939941 0.0 159.947617 2195.470459 159.954773 0.0 159.956696 0.0 159.958618 0.0 164.05397 0.0 164.055969 0.0 164.057953 0.0 164.059952 0.0 164.069916 18975.695312 164.082336 0.0 164.084335 0.0 164.086319 0.0 165.039474 0.0 165.041489 0.0 165.043503 0.0 165.055557 18292.822266 165.065781 0.0 165.067795 0.0 165.069809 0.0 174.979889 0.0 174.982086 0.0 174.984283 0.0 174.993073 3388.307129 175.003769 0.0 175.005966 0.0 175.008163 0.0 177.938873 0.0 177.941132 0.0 177.943375 0.0 177.956894 13593.097656 177.96843 0.0 177.970673 0.0 177.972931 0.0 178.069809 0.0 178.072067 0.0 178.074326 0.0 178.085587 9760.511719 178.099121 0.0 178.101364 0.0 178.103622 0.0 178.295425 0.0 178.297684 0.0 178.299942 0.0 178.308975 1920.752808 178.318054 0.0 178.320312 0.0 178.322571 0.0 182.059799 0.0 182.062134 0.0 182.064453 0.0 182.080765 79956.03125 182.096939 0.0 182.099274 0.0 182.101608 0.0 200.952271 0.0 200.954971 0.0 200.957672 0.0 200.971191 14450.045898 200.987656 0.0 200.990356 0.0 200.993057 0.0 203.489227 0.0 203.491974 0.0 203.494736 0.0 203.505737 1826.817505 203.516769 0.0 203.519516 0.0 203.522278 0.0 223.883682 0.0 223.886856 0.0 223.89003 0.0 223.90274 3450.961182 223.915451 0.0 223.91864 0.0 223.921814 0.0 224.026733 0.0 224.029922 0.0 224.033096 0.0 224.048996 3151.931885 224.061722 0.0 224.064911 0.0 224.068085 0.0 224.103088 0.0 224.106277 0.0 224.109451 0.0 224.128555 13751.055664 224.147644 0.0 224.150818 0.0 224.154007 0.0 226.018234 0.0 226.021454 0.0 226.024673 0.0 226.044022 9682.764648 226.060135 0.0 226.06337 0.0 226.066589 0.0 247.468201 0.0 247.471893 0.0 247.475586 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339481 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339481 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339481 SCANS=1076 56.439426 1801.596313 57.34338 1982.740112 58.065937 2082.161133 59.785843 1878.222534 60.818172 1923.339844 65.650986 1677.271973 69.210556 2092.708984 69.214172 3212.512207 72.938004 3023.328369 91.054924 8865.399414 93.070618 4207.88623 99.711533 2080.66333 102.948586 2252.315674 113.964241 5999.263184 119.0494 12875.844727 123.044472 9624.944336 131.974426 2747.101807 132.958969 2738.419189 136.075821 98959.625 136.438843 1967.148315 137.965012 3552.074219 141.958542 6140.481445 142.658371 2060.102539 147.04422 4799.417969 155.97493 9976.535156 156.982025 2810.332031 159.969498 4260.046875 165.054688 25589.125 167.606689 1898.068115 174.994522 2132.954102 177.956696 9412.604492 178.086227 24320.275391 182.081482 26462.388672 182.962494 2482.659424 200.972595 10176.591797 224.128952 6995.43457 END IONS BEGIN IONS TITLE=CCMSLIB00016339482 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339482 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339482 SCANS=1077 52.905594 2994.153809 55.98563 2807.326172 72.804199 3049.344727 75.998329 3006.515625 89.726746 3233.268311 90.192039 3521.502441 91.055077 4972.621094 97.969467 4654.849121 102.639473 4160.128418 106.868034 3656.787842 113.533264 3420.175293 113.963959 18747.636719 136.075623 172379.515625 141.95842 18354.605469 159.969482 17381.335938 165.054428 51723.011719 178.072205 10757.795898 178.086334 35155.660156 180.425461 3367.933105 182.081284 51385.480469 192.431335 3785.137695 223.989395 4361.547363 231.236374 3935.32666 END IONS BEGIN IONS TITLE=CCMSLIB00016339483 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339483 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339483 SCANS=1078 51.184456 2981.996338 53.029415 3236.63501 73.627266 3241.070801 80.52935 3141.419678 97.969315 7453.370605 105.075554 3299.773193 113.964043 32393.408203 115.604301 3777.318359 118.029564 3294.853271 119.049446 8527.354492 123.044106 9295.994141 131.974625 7947.005371 136.075668 313814.03125 141.95816 28105.603516 147.04425 7085.06543 151.106094 3385.320557 159.969009 31516.759766 165.054565 103128.90625 165.840118 3676.855225 171.347534 3931.708496 174.206879 3891.134033 178.086197 78144.375 182.0811 83692.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016339484 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339484 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339484 SCANS=1079 50.381615 1114.999146 55.018475 2127.291992 55.054848 5283.056152 56.965439 1888.631104 57.034138 2781.48584 58.065701 1453.468384 58.995678 1883.630615 59.049911 1754.763794 61.011078 1970.950317 65.039322 1405.637817 67.054741 7844.185547 69.033989 2302.542236 69.070343 5234.543945 70.065453 1499.082275 71.011925 1055.594116 71.049553 6565.3125 75.026749 1518.548706 76.039658 118083.484375 79.05011 1020.538757 79.054367 9625.760742 81.070168 16499.693359 82.443871 1191.853882 83.049423 2826.629395 83.086128 1144.187134 84.044693 6829.128906 84.080933 1820.125977 84.959793 1397.865234 85.028465 8799.054688 86.096634 2250.129639 90.055351 5118.145508 91.054398 33091.847656 93.070152 15253.486328 94.064796 1236.714111 95.049301 16608.541016 95.085663 20126.345703 96.08873 1595.132812 97.064774 5315.189453 98.975121 1415.961548 99.044296 2039.466675 99.08065 7594.42041 103.039032 1320.319336 103.054443 2560.059814 103.075836 2607.752441 105.033928 2701.575928 105.07003 6508.872559 106.04985 1893.620361 107.049278 271503.21875 107.085625 10812.161133 108.052795 6376.822754 109.028999 1343.648193 109.065086 6527.26123 109.101402 2826.285889 110.060455 1678.668823 111.044037 2485.436035 112.075645 2073.888184 113.06002 7464.156738 113.963745 1588.230713 114.090889 1417.963623 117.070129 6493.901855 119.049324 71146.304688 119.085693 6302.702637 120.052483 2694.966064 120.081047 5050.079102 121.064964 33604.058594 121.101242 6256.748535 123.044197 70650.039062 123.080544 18029.630859 123.11628 1449.683228 124.047279 1888.377808 124.084084 1426.029541 125.059555 2016.431641 129.065903 1685.219727 130.050064 2107.943604 131.049362 13420.15918 131.085556 5118.980469 132.0439 1865.339111 133.065369 2044.393555 133.10141 2927.113525 135.080856 8915.140625 135.117126 1913.019409 136.075882 1344056.875 137.060257 15887.049805 137.079407 33715.074219 137.095825 1961.267212 141.06723 1426.230225 141.091415 12481.104492 143.053116 2790.902344 145.065277 2670.79834 147.044235 57073.214844 147.08049 4925.264648 147.092041 4703.686035 148.04776 17948.152344 149.024002 12746.916992 149.048676 2312.187744 149.060059 43237.667969 149.071884 1432.606812 149.09613 7259.304199 150.05513 26242.605469 151.074997 2862.626709 153.091766 1405.063232 153.169174 1258.999634 154.0504 13996.263672 155.974899 9774.889648 156.98317 2619.428955 159.080383 2426.24707 159.116547 1723.084473 159.969955 1943.348633 160.078934 2354.887207 161.060898 5512.219238 161.083298 1392.487549 161.096573 7455.617188 162.11319 2105.45752 163.075836 19429.992188 163.111328 2915.622803 163.148895 6543.474609 164.070877 7178.766602 165.054886 363358.3125 166.05835 11493.493164 174.993515 1574.637329 177.091171 6244.008789 177.127365 2347.270996 177.956894 6546.521484 178.086456 298026.0 179.046448 1776.189941 179.07045 30069.185547 179.091537 9197.648438 179.105728 2407.624268 181.086075 11648.930664 182.081375 301728.4375 183.065857 2240.818115 183.084686 9032.449219 187.148102 1945.845093 189.09021 2328.716553 196.06041 17944.828125 197.127426 1735.557861 197.940567 1255.338379 200.972412 3106.576416 205.087906 6053.746094 205.159271 2064.550781 206.081467 10793.803711 206.130051 2492.599854 207.065796 1784.365723 207.114578 1666.359009 223.060089 1905.525269 223.094131 3622.48877 223.112503 2182.187256 223.14241 61617.820312 224.000854 5708.217773 224.0215 1819.032227 224.091385 17271.949219 224.12822 6205.19043 224.14772 13647.875 225.073914 2945.893555 225.124161 2239.880127 END IONS BEGIN IONS TITLE=CCMSLIB00016339485 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339485 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339485 SCANS=1080 50.76424 3417.390625 57.034039 9893.731445 58.065708 3932.36377 58.995541 5685.495117 60.019894 3682.815918 60.081326 5281.325195 65.039207 4563.489746 66.88784 3634.079834 71.04953 5516.621582 72.290688 3666.392578 72.688423 3737.083008 73.028763 72141.546875 74.288177 3496.28125 79.054565 5431.145508 79.510361 4498.507812 85.02858 36034.664062 85.998421 3680.189209 86.990166 16407.792969 87.823647 3952.523682 89.060051 34066.507812 89.434738 3975.314941 91.054298 89960.757812 93.070175 21873.109375 95.04921 29761.054688 99.044197 8850.805664 105.000687 7716.538086 107.049324 18737.46875 109.065025 17912.253906 111.080757 5323.559082 113.963768 7376.711914 118.0653 5305.10791 119.049301 246365.953125 120.011749 6158.876953 120.05262 9243.091797 121.065437 6732.537598 121.101913 7080.540527 123.044075 262564.3125 123.080551 6641.061035 124.047546 16881.15625 124.970589 5453.426758 127.313171 4595.046387 133.0858 8885.890625 136.075851 6067928.0 137.0793 576580.0 137.6987 4459.536133 147.044205 189202.03125 147.080322 5544.821289 148.047424 20308.804688 149.096558 6487.254395 155.603867 4485.979492 159.969055 5473.770508 165.054871 1703047.0 166.058197 162748.875 178.086456 1600397.5 179.089859 189129.796875 182.081375 1570281.125 183.084747 182914.09375 206.081528 38770.867188 207.066788 7010.0625 207.100006 48891.039062 207.137619 8263.604492 223.095062 27929.734375 224.092865 49646.011719 224.127335 52667.007812 225.074188 20585.957031 225.110077 591490.875 225.158798 18793.800781 228.048294 5109.916992 END IONS BEGIN IONS TITLE=CCMSLIB00016339486 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339486 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339486 SCANS=1081 53.018276 820.757751 53.182819 984.96344 58.065651 9314.057617 60.081341 5505.484375 63.581757 926.272644 68.67054 898.046204 69.033852 1362.923462 70.065651 1264.895142 71.049522 1846.63855 73.028725 7538.314453 74.682999 889.268433 79.054565 5999.789062 81.070038 1849.390625 81.272255 853.485352 84.959724 1074.885132 87.044128 1304.135132 89.059868 3827.140137 91.054153 8287.922852 93.070068 21440.208984 94.073708 993.255676 95.049286 6574.526367 95.085663 1718.447632 97.064758 1173.713989 99.044434 6811.414551 99.080185 1358.737549 104.316734 931.852234 105.069977 2168.459229 107.049095 1494.151245 107.085289 3930.827881 109.064964 4335.615723 111.080757 2002.235107 113.963631 6884.582031 119.049286 16380.46875 119.085571 4376.95459 120.052444 1521.19458 121.064857 14376.977539 121.101151 2096.791016 123.043968 14933.353516 123.080559 2188.907227 124.047615 1375.482178 125.060242 1229.187134 131.973755 1571.937134 132.957855 986.323181 133.085312 1366.253052 133.101166 1202.541992 135.08046 1589.071655 136.07576 316044.59375 137.060165 1865.778809 137.079208 30215.21875 137.095963 3752.650146 137.964142 2388.807373 141.958527 6963.254883 147.044128 11229.756836 147.080353 1324.966187 149.024063 3248.869629 149.060059 1339.088867 149.095963 5152.908203 153.959396 1317.002319 155.974701 16186.425781 156.982162 5093.083984 159.969269 7691.566406 161.09584 2140.885986 161.107376 1297.057251 163.075104 2012.457153 165.054733 113042.898438 165.091064 5006.315918 166.058197 12184.449219 166.123505 11286.00293 167.126602 1303.548462 171.117172 1093.675171 174.993729 1145.721802 176.892288 962.066589 176.981705 1012.903015 177.956528 8572.668945 178.086365 87848.265625 179.070526 1270.876343 179.089554 12274.269531 179.125473 1068.690674 182.081253 80981.101562 182.962418 1243.895996 183.084595 9473.739258 189.895355 993.592041 193.04895 1435.518677 195.065186 1821.738159 195.942612 1035.070557 198.844009 924.025024 199.997101 1957.987671 200.972076 12427.963867 201.971725 1659.178467 206.080185 1630.02063 206.117081 1441.128296 207.065552 3984.304199 207.099304 26484.025391 207.138062 6022.842285 223.094177 17167.525391 223.11528 4013.624512 223.146606 7836.028809 224.093185 5577.205566 224.128433 63276.910156 224.164383 5202.322754 225.044022 4308.54248 225.073685 15288.133789 225.109756 329187.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016339487 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339487 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339487 SCANS=1082 50.935787 2719.986328 55.776455 2843.50415 71.458214 3253.698486 91.055023 6132.458496 97.969383 8457.94043 113.96376 28048.300781 119.049606 10957.317383 123.044434 12295.818359 131.974655 10285.785156 136.075714 437210.75 137.68425 4269.833496 141.958557 35156.117188 147.043808 10640.59375 159.969284 28577.769531 165.054565 139981.203125 178.086243 110924.742188 182.081009 117741.40625 182.0961 6324.62207 228.077927 4519.137695 228.100037 4724.61377 END IONS BEGIN IONS TITLE=CCMSLIB00016339488 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339488 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339488 SCANS=1083 50.214031 1806.899902 67.812851 2163.029297 68.689323 4179.125488 72.937912 2224.692383 91.054848 3491.835938 102.948578 3303.859863 113.964302 6169.944336 119.049889 5432.905762 123.044403 3981.192871 131.975037 2393.144043 136.075928 48467.804688 137.432922 2091.794678 137.964584 2966.523926 147.043823 2348.261475 150.439102 1777.789673 155.975357 9982.24707 156.982788 2396.749268 159.969803 3526.991943 165.054718 8368.085938 177.956833 7308.900879 178.086502 9073.280273 178.956528 2276.92334 182.082092 10959.394531 200.972275 9490.836914 216.785965 1959.382324 224.128342 4744.241211 END IONS BEGIN IONS TITLE=CCMSLIB00016339489 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339489 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339489 SCANS=1084 59.049458 1483.113403 60.044811 1736.094604 61.040012 37588.171875 67.054634 1364.803101 67.562668 1107.428101 69.069992 1341.595337 70.065376 1342.880981 74.060257 2250.675049 79.054375 1206.596313 79.612 1028.929199 81.033691 1745.200928 81.070076 1994.258423 83.049019 1532.31958 84.080841 2522.327148 84.959824 2289.688232 85.028503 5912.084961 86.06002 4336.527344 86.096527 1238.910278 87.044403 1219.502441 91.053955 14657.470703 93.069702 2735.383545 95.049019 5710.818848 95.085281 5153.630859 97.028572 1744.182617 98.059616 1264.229614 98.986534 1487.913452 99.044083 1467.425537 101.170891 957.39563 103.038834 8365.743164 107.049042 1668.410522 110.05986 2589.762451 111.0438 4144.480469 111.080215 1269.863647 113.059639 1426.228271 113.07151 1184.346313 114.066185 18526.177734 114.090927 1030.608643 118.064583 2463.139893 119.049171 27031.306641 119.085327 2004.946411 120.080841 5736.378418 121.064667 2478.941162 123.043907 30631.279297 123.080315 1950.210693 124.084358 1080.147827 127.039124 1513.271118 128.07106 1895.613892 134.41301 1174.371826 135.008026 1649.77124 135.981934 1026.320068 136.075638 628790.1875 137.060638 1758.661011 137.079514 25833.642578 140.070496 1477.061157 141.610306 1245.143188 144.991837 2241.692627 145.049316 1909.035522 147.04393 26252.501953 147.091537 2261.659912 149.022446 1586.546631 150.091095 2477.708984 151.050018 2201.444336 155.974396 1752.933838 160.112717 1993.629639 161.095581 2239.60498 161.107712 2614.068115 163.002228 9778.887695 164.070007 2677.172607 165.054565 148216.265625 165.102234 2492.615723 166.058197 7160.291992 166.086014 1761.247314 172.160141 1020.546082 177.955612 1391.457275 178.086075 124657.351562 178.098282 25934.960938 178.122177 4459.037109 179.089325 6346.992188 180.101715 1446.69812 182.080948 112949.90625 183.084396 7200.68457 188.070724 4428.486328 188.091705 2092.326172 193.084534 2271.285156 194.092133 1311.11145 195.096191 1655.933594 197.129684 3937.950684 206.079941 2037.220215 206.101959 7037.280273 206.119293 2372.121582 207.112823 18316.169922 223.108963 1439.294922 223.144058 7555.32373 224.102753 33944.210938 224.128311 6345.875977 224.165131 1516.361816 225.07312 2609.886719 225.104858 1904.287598 225.123734 11588.564453 END IONS BEGIN IONS TITLE=CCMSLIB00016339490 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0109) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339490 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339490 SCANS=1085 70.065407 2055.016113 70.589539 1027.436646 75.301537 836.869507 75.69841 814.231323 75.934044 805.096313 76.134186 1107.670532 84.081009 4993.807617 91.05452 1238.40918 93.069878 1036.978638 108.044426 4792.010254 111.235298 931.759033 113.211311 945.208008 113.963852 4985.350586 114.948326 996.0448 115.502998 947.122742 118.579025 957.109863 119.049416 2144.784668 120.080917 9866.109375 121.084419 1498.798584 123.044609 1768.148682 131.974136 1323.259033 132.958786 4456.470215 136.075836 71253.96875 137.079453 1629.549805 137.96431 2047.200684 141.958755 3976.29248 147.0439 1894.3396 154.941559 1120.186523 155.974808 21604.425781 156.982239 5854.488281 159.969727 1682.159912 161.107605 1369.160034 165.054779 16934.628906 166.059555 986.406616 166.086761 4908.453125 172.952179 5548.039062 174.993546 2012.374756 177.103012 1573.18335 177.956467 15307.025391 178.050568 1059.995728 178.086227 17191.982422 178.958206 1059.690796 182.081589 15917.664062 200.972595 17270.574219 201.973053 1168.019897 206.04631 1157.246826 207.113708 1324.165283 223.144455 5409.483887 224.091721 1577.130493 224.128387 3875.408447 225.124344 1247.425903 END IONS BEGIN IONS TITLE=CCMSLIB00016339491 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339491 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339491 SCANS=1086 52.222256 4214.865723 56.96973 3357.42334 66.800255 4157.423828 74.089149 3680.932129 78.981644 4006.356934 80.337784 3680.896729 83.306496 3431.377197 86.101089 4549.563965 91.054756 33681.058594 91.88327 5979.868652 95.049599 8054.15625 104.204338 3803.743652 107.049324 7615.697266 113.964134 30746.583984 119.049408 62165.527344 119.215546 4782.800781 123.044212 69130.609375 131.974457 7258.27002 136.075653 2251903.0 141.958435 33026.953125 142.404846 4571.387207 147.044174 52770.660156 159.969009 20853.326172 164.071487 5161.104004 165.054535 712044.25 178.086121 577783.5 182.081116 635776.5625 224.0905 5685.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016339492 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339492 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339492 SCANS=1087 84.959915 5930.716309 88.663139 1133.545776 90.947807 2421.13623 91.054214 5313.175781 107.049416 1579.241089 113.96376 30287.34375 119.049248 14137.743164 123.044167 14490.157227 131.974564 7659.689941 136.075851 261430.875 138.091339 1885.356201 141.958755 33193.214844 147.044144 8517.349609 155.97522 8995.374023 159.969376 34345.199219 165.040833 3031.112061 165.054779 72304.28125 177.956192 6048.35498 178.086472 64702.347656 182.081467 60773.195312 182.097107 2810.145752 183.007431 1335.935181 183.032394 1518.321167 189.841309 1350.422363 200.9729 8913.933594 201.043884 2137.649658 210.370651 1608.782471 224.091919 13581.176758 224.126572 10871.977539 224.176544 2771.72998 229.159698 1379.074341 243.327682 1385.84436 END IONS BEGIN IONS TITLE=CCMSLIB00016339493 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339493 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339493 SCANS=1088 52.53862 3045.787354 58.157883 3168.421875 91.054825 22369.410156 107.0494 4298.319336 113.963997 27076.521484 119.049507 21199.910156 123.044411 23811.818359 131.974045 5088.673828 136.075668 823869.0 141.840958 3708.769287 141.958466 23331.988281 147.043961 11582.519531 159.642273 3591.503418 159.968948 30218.205078 165.05455 233740.109375 168.423065 3644.525146 178.086182 199161.953125 179.081085 3612.88623 180.551422 3763.49292 182.081146 241490.953125 224.091232 6255.51123 END IONS BEGIN IONS TITLE=CCMSLIB00016339494 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339494 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339494 SCANS=1089 53.2962 2512.265137 63.250851 2655.499756 69.133232 2910.983154 73.114761 2400.953369 91.05481 14021.705078 93.070015 3624.859619 94.084671 2535.72998 102.948708 4131.535645 113.964256 3379.956299 119.049644 17397.392578 123.044571 12847.883789 136.075912 145484.8125 141.958939 4381.974609 147.044891 3892.273193 153.95929 3651.662598 155.974731 8285.258789 165.055054 31331.628906 175.856339 2720.456299 177.956467 7952.845703 178.086487 34982.964844 182.081635 33352.929688 200.973267 12392.93457 224.128998 5355.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016339495 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339495 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339495 SCANS=1090 55.054802 3198.639404 55.42313 1652.909668 67.054565 2326.544678 69.070267 14624.439453 70.065727 3067.484619 71.049683 2578.921387 72.90522 2007.180908 73.028816 4683.134277 74.096809 1847.862427 75.238739 1829.523193 78.723274 1692.184814 79.521675 1937.274536 82.064949 2089.185547 83.049225 2272.163818 84.080956 7131.282227 91.054337 14117.317383 93.07003 3158.54248 94.0653 8650.603516 95.049278 3704.745361 95.863754 1955.345337 97.612717 1969.825562 100.179634 2099.548584 107.08548 3158.954102 108.073936 2209.096191 108.080887 3820.92627 111.055252 6968.939453 112.112549 3858.10791 113.963783 20915.625 118.065323 10738.964844 119.049309 34957.734375 119.085785 3435.84375 120.080971 25119.738281 120.488823 2391.371094 121.06424 2708.744141 123.044006 32194.265625 129.102448 7414.911133 131.974106 3254.325928 132.080505 2680.631348 134.096558 2641.63916 136.075897 744929.375 136.11203 7249.220215 138.128113 2509.687012 141.95871 18790.402344 147.04422 26764.908203 148.075516 7487.196777 150.091293 8281.682617 152.070374 3364.806885 154.086563 6217.853516 155.974777 4870.250977 159.969513 7245.795898 162.091614 7618.770996 162.127701 6745.058105 164.070648 3570.615234 164.107178 14951.765625 165.054825 172090.703125 166.086395 6137.298828 166.123093 4784.278809 170.08107 12882.654297 176.106812 3116.199951 177.956772 2977.682373 178.086502 171155.109375 178.12088 13447.03125 180.101913 5405.422363 180.138504 18648.84375 182.057831 2682.611328 182.081467 161328.90625 182.094177 2840.492676 182.899536 2087.588867 200.972763 2307.374268 206.081116 5937.310059 206.100418 2503.075439 206.117844 14633.1875 206.153732 14636.083984 206.190781 20163.509766 224.092056 6830.582031 224.12796 58201.121094 224.165726 28292.021484 224.201157 140507.125 224.223709 4979.185547 END IONS BEGIN IONS TITLE=CCMSLIB00016339496 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.011) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339496 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339496 SCANS=1091 57.033901 1336.59082 60.016579 984.705139 61.04007 14085.421875 67.054581 1091.604126 69.03376 1254.109863 70.065445 1093.409424 70.392822 871.801086 71.049355 1183.860962 73.028587 1970.017578 75.026489 2056.581299 78.004211 990.275085 79.054848 1467.645752 81.070267 3409.530029 84.044556 2370.990479 84.080788 1566.4729 84.959709 4356.963379 85.028488 1498.347046 85.065163 1071.436157 86.060028 1223.930298 86.096527 5808.23291 87.044144 1995.865723 91.05423 6555.55957 93.069733 1862.798096 95.048988 4747.948242 95.085426 1883.203857 97.064735 969.649353 99.043716 2298.645996 103.03894 2280.946289 105.069931 4377.456055 107.049133 2351.935791 107.085709 1906.441528 109.064377 1368.036499 110.06041 1373.516113 111.043968 2595.798584 111.080788 1000.294617 112.075661 2042.567017 113.059547 2204.79126 114.066193 5282.246582 116.997002 949.524597 117.069443 1397.494141 118.064728 1320.860962 119.048973 10856.140625 119.085541 1838.049683 120.080612 6543.251953 121.064804 2206.38501 121.076118 2123.388672 122.026756 1832.457764 122.060577 1041.62793 123.043945 15794.501953 123.080338 2220.734619 131.070648 1660.238037 133.101089 1250.834961 134.451813 942.13623 135.080826 1657.662476 135.090897 1163.695801 136.075699 259879.0 137.060913 1281.975586 137.079315 10891.016602 139.086884 1302.565552 140.070984 1969.017578 140.128525 1217.450195 144.991776 3743.585205 147.0439 11178.09082 147.080109 1138.203369 147.091644 5411.771973 149.096375 1586.001343 150.091217 1508.987183 151.05011 4577.148926 151.122879 2279.887939 155.974854 1175.428345 159.08046 1423.190796 160.078674 2481.286865 160.112244 1492.256104 161.107498 5050.473633 163.003006 13170.3125 163.074936 1615.641968 163.123138 1651.297607 164.070831 4818.9375 164.106522 2335.179932 165.054672 70427.601562 165.065781 3733.978027 165.090393 1646.718628 165.102448 1755.946167 166.057617 2256.885254 166.086227 4242.709473 171.112946 1074.530884 177.089142 1293.852905 177.102402 1496.206665 178.085983 61005.542969 178.122238 4954.366699 179.0905 2262.530518 179.104874 1404.873901 180.066147 1388.747681 181.01265 1423.840454 182.081024 53423.21875 183.084717 1255.450928 188.070206 1324.888794 189.102951 6763.004395 195.112396 1243.240967 197.128143 8095.129883 206.079895 1956.151367 206.116638 1813.776001 207.063721 1898.743774 207.113358 19886.814453 223.092484 1702.364624 223.144577 5336.497559 224.092407 7006.839355 224.106827 2102.929932 224.129135 9231.620117 224.164261 2496.640381 225.07164 2009.085083 225.124527 21122.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016339497 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339497 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339497 SCANS=1092 55.054684 1249.534668 58.749413 844.694763 59.049656 2117.62915 61.040047 21171.119141 67.054672 1463.068115 69.07019 2549.250244 70.065407 2013.434326 71.049629 1391.449341 72.081093 1733.833374 73.028534 1548.447998 81.033516 1391.486816 81.069939 4551.702637 81.812271 930.300964 84.044655 5205.56543 84.080948 5494.431152 84.959709 2657.736816 85.028442 1251.213501 86.060028 1135.249146 86.096649 8569.15332 87.044006 2068.787354 89.060036 1568.589478 91.049072 1019.928162 91.054085 8828.862305 93.069679 1687.335693 95.048988 6235.51416 95.085457 7072.44043 98.060104 1812.325073 99.043877 2476.784912 101.059906 2249.327881 102.970291 1363.537109 103.038864 7788.324707 105.069946 5690.365723 107.049118 6173.802246 110.05999 1538.477051 111.044312 1255.86145 111.080482 1484.369507 112.075699 1318.248047 113.059654 1864.58252 113.071175 1688.285889 114.066048 4068.087891 116.997231 1296.439453 118.065155 1700.94397 119.049126 15500.896484 120.080772 8877.455078 121.064934 6792.013672 121.07592 1364.272827 123.04393 21332.662109 123.080109 2490.422363 124.075722 2086.095215 128.071106 1245.078735 129.065903 1487.155762 135.091217 1425.143433 136.075745 373709.75 137.0457 2274.504395 137.079407 11342.928711 138.055283 1472.351562 139.086823 1655.155762 140.070343 8697.0 141.065964 1852.615234 141.090073 1225.531494 144.991928 4796.717773 146.058197 1250.047119 147.043961 14071.358398 147.080643 2409.272705 147.091766 7600.026367 150.091553 4556.435547 151.03949 1410.091431 151.0504 7415.630371 152.070831 4451.994141 153.055191 1177.727417 161.095795 2041.621216 161.10733 17929.693359 163.002548 11724.660156 163.123489 1741.094238 164.070526 4412.154785 164.106491 1194.906738 165.054733 94281.5 165.102478 5246.493652 166.058304 2218.29126 166.086349 2319.017822 177.139053 4710.774414 178.086273 83362.046875 178.122192 4106.519531 179.091965 1637.131958 179.118683 1984.664673 180.101761 2385.219482 181.013046 1317.527466 182.081207 79864.28125 183.083954 1916.900146 185.178146 1073.784302 189.075302 1177.593994 189.102234 6483.406738 195.112305 1738.781982 197.128448 11153.404297 205.134979 1871.704224 206.081543 4916.168945 206.100769 2045.844971 206.118149 5455.447266 206.135834 1408.640015 207.090637 1847.728638 207.112747 46319.378906 223.108826 6275.368164 223.144058 37079.636719 224.088974 8965.864258 224.128723 12562.629883 224.144943 7574.084473 224.165878 5615.582031 225.025467 1539.422119 225.071594 3903.450684 225.103088 1796.711792 225.124039 35108.710938 225.159119 1293.516113 END IONS BEGIN IONS TITLE=CCMSLIB00016339498 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0111) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339498 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339498 SCANS=1093 84.959869 5467.021973 85.727158 1263.787354 90.947723 3164.442139 91.054382 8094.793457 95.049339 1706.758057 113.963646 32313.921875 114.948929 1458.683594 119.049095 18007.742188 123.044228 13805.972656 130.98024 1327.581177 131.973831 11422.545898 136.07576 307308.03125 137.964539 5533.946777 138.09137 1793.537231 141.95871 43994.265625 144.393219 1346.192383 147.044037 11357.858398 148.976364 2505.255127 153.959244 2800.03833 155.974976 18817.720703 156.983765 1716.756226 159.96933 42438.117188 165.054764 91263.804688 177.956131 11654.671875 178.086227 79618.257812 182.065231 3226.900391 182.081253 75228.757812 183.007568 2154.02002 200.972137 16626.412109 206.080917 3176.056641 224.092926 10365.105469 224.12883 9371.383789 231.623856 1257.651733 END IONS BEGIN IONS TITLE=CCMSLIB00016339499 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C2:0 (delta mass:42.0124) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) INCHIAUX=CAHKINHBCWCHCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339499 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339499 SCANS=1094 59.237808 2624.028076 65.039551 5260.10498 65.740738 2728.309814 66.496246 2901.953613 67.61525 3015.122803 77.039284 5367.260742 81.070671 15746.796875 84.081688 3526.063965 88.040009 3210.811035 91.054893 45584.347656 93.533424 2963.340576 95.049667 5316.80127 95.871529 3159.566162 104.412971 3557.668213 107.049759 18902.962891 108.081085 4579.460449 109.065346 4489.884766 119.04937 114746.0 123.044434 135603.53125 124.077179 3607.167725 135.045319 4192.081543 136.075821 5228278.5 137.10704 22888.382812 147.044159 104182.375 154.086243 111447.523438 155.97522 5203.810547 158.493286 3446.939941 162.091431 17865.912109 163.062927 4074.385498 163.075943 12748.810547 165.054718 1543816.75 177.091156 17106.277344 177.955475 4539.922852 178.086319 1219324.5 182.081268 1397293.375 188.107147 14776.476562 189.091049 17234.185547 200.972656 5008.260254 206.081024 36193.183594 206.117554 70734.179688 224.066223 5223.644043 224.091766 35752.089844 224.126755 67784.09375 226.04274 67302.28125 228.023926 5313.794922 239.313965 4053.244141 END IONS BEGIN IONS TITLE=CCMSLIB00016339500 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C10:3 (delta mass:148.0881) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC=CC=CC(=O)NCC(=O)O INCHI=InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9-11(14)13-10-12(15)16/h4-9H,2-3,10H2,1H3,(H,13,14)(H,15,16) INCHIAUX=PXRHFEVBMLPIEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339500 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339500 SCANS=1095 58.065422 32288.78125 60.081123 13771.089844 67.67849 1308.15979 69.983223 1711.946289 72.937149 9362.816406 74.881927 1459.748169 76.039299 31847.414062 79.054214 9765.955078 79.320496 1609.277222 84.080818 2688.120117 90.94751 2540.849854 91.054085 3839.971924 91.184189 1569.477295 93.069908 40354.398438 107.04908 81135.898438 107.766853 1631.281616 111.008919 1550.736816 111.354645 1840.342163 113.963692 43034.40625 119.049187 7186.11377 120.044388 2289.200195 121.064789 43831.304688 123.044075 2315.877197 123.173294 1954.023804 131.00145 2671.049561 131.974274 19285.591797 141.920883 26877.333984 141.958542 47418.597656 149.012085 10900.094727 149.058853 2099.567383 153.959549 2305.570312 155.974609 23212.710938 156.98288 11781.447266 159.931534 18793.453125 159.969009 46971.601562 165.054565 117163.953125 167.047333 2123.166748 170.976547 7238.691406 172.28389 1627.289307 173.056641 1626.348145 173.077347 1630.406372 174.992905 3841.196045 177.955826 14319.014648 178.049255 2851.640625 178.083817 2125.705322 178.097809 12577.764648 182.949066 5130.665039 182.975632 3354.625488 200.972672 18466.183594 200.988144 2513.061768 201.071396 10115.402344 206.116272 1750.235474 207.055527 2937.19458 223.055588 3257.681396 224.037201 2632.395752 224.127869 236367.5 225.066406 6711.118164 END IONS BEGIN IONS TITLE=CCMSLIB00016339501 PEPMASS=224.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C7:0 (delta mass:112.0891) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C12H21N3O/c1-2-3-4-5-6-12(16)14-8-7-11-9-13-10-15-11/h9-10H,2-8H2,1H3,(H,13,15)(H,14,16) INCHIAUX=SKXWOXXBSYCKPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339501 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339501 SCANS=1096 50.333538 1540.313599 54.034775 1949.086182 54.812302 1624.458374 57.070671 5987.451172 63.524216 2225.067871 63.527584 1951.992676 68.05024 7808.899902 69.835876 1614.514526 70.065872 4323.751953 73.187904 1654.89917 83.061035 8510.904297 84.081345 5564.768066 85.101784 22335.494141 93.358864 1661.444336 94.06591 2015.071899 95.060944 1066279.25 110.060753 2967.940918 110.071747 2596.231445 112.087349 682669.5625 113.096603 10921.836914 120.081474 2182.607422 125.083809 5597.777832 132.08136 2053.052246 138.589294 3146.064697 162.091049 4765.803711 165.055054 3357.741943 172.507858 2089.659424 178.072556 1927.064941 178.086136 4873.496094 192.618195 4459.824219 206.165405 140169.4375 224.039368 3283.682129 224.12999 25121.914062 224.175964 703648.25 243.845657 2228.846924 END IONS BEGIN IONS TITLE=CCMSLIB00016339502 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C4:0 (delta mass:70.0409) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C10H15N3O3/c1-2-3-9(14)13-8(10(15)16)4-7-5-11-6-12-7/h5-6,8H,2-4H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=SZHAYTLEAZXADS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339502 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339502 SCANS=1097 71.051964 95.0 81.045067 160.0 82.053017 255.0 83.060745 2006.0 93.044777 1992.0 95.060265 1696.0 110.070763 39401.0 111.073456 1498.0 112.077385 151.0 121.039383 85.0 125.069717 91.0 156.076126 8180.0 157.07782 356.0 180.111542 418.0 181.131119 103.0 209.127899 95.0 226.118027 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339503 PEPMASS=226.119 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C4:0 (delta mass:70.0419) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C10H15N3O3/c1-2-3-9(14)13-8(10(15)16)4-7-5-11-6-12-7/h5-6,8H,2-4H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=SZHAYTLEAZXADS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339503 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339503 SCANS=1098 52.505161 1092.510742 54.685528 1258.828857 55.054718 2180.980957 56.049877 3155.492432 56.965305 2593.644531 57.034027 2323.060791 57.070419 1450.389648 58.065632 1630.202515 59.049561 3572.231201 61.028862 8022.493164 62.990204 2678.091309 65.89196 1337.640137 68.021606 1390.527954 68.049782 2723.33667 69.033691 2371.999512 69.070213 3335.539307 69.452225 1236.640869 70.065414 95615.59375 71.049377 44284.550781 72.044739 2648.193115 72.081039 430990.625 73.028618 2804.201172 73.084366 29350.554688 74.006279 13162.757812 75.044289 1679.584839 77.005783 5984.206055 77.855133 1487.969727 80.049736 2737.484863 81.033363 1597.035889 81.044434 2120.127686 81.772079 2450.065674 82.052261 4582.583984 82.065506 2520.974854 83.060478 59365.464844 84.044518 66544.507812 84.049667 2433.702148 84.080879 46791.039062 85.028481 34946.484375 85.076241 2353.30249 86.060074 1518.700317 86.096474 43642.535156 87.044098 131447.765625 88.047478 8234.516602 88.075714 3656.03418 89.008499 1444.453247 89.059784 5834.671387 89.107368 192355.453125 90.05497 3087.563232 90.105278 2334.611572 90.110802 18985.386719 91.038971 15953.597656 91.167007 1342.55835 93.044594 15947.587891 94.065353 2376.864746 95.060387 112440.070312 95.085876 3047.529541 96.044479 3172.476318 96.06324 2155.655273 96.080872 6576.989258 97.028526 10507.753906 97.076141 34005.789062 98.059959 3509.526855 98.096367 15959.705078 99.043976 2390.898682 99.091797 2384.939209 100.075874 20718.228516 103.039032 13175.912109 103.074913 2051.792969 104.070724 2045.625732 105.03688 131827.859375 109.028191 2059.0979 109.064476 1716.204834 109.075859 22735.951172 110.071289 2214539.75 111.0439 1605.992432 111.055161 6642.029785 111.067932 8932.310547 111.074646 55040.5 111.091515 26264.318359 112.050514 246339.78125 112.075226 10634.648438 112.08696 16660.658203 112.111809 12027.676758 113.034508 2729.702637 113.053864 6232.802734 113.071098 2418.107178 114.066406 2845.090576 114.091415 9535.819336 115.039116 2909.901367 115.122902 8803.352539 116.070595 135575.0625 118.962257 3659.075684 120.010979 10698.026367 121.038872 1550.327881 121.064766 20706.822266 121.076088 11602.008789 122.059807 2025.047119 122.084091 3104.106934 123.054947 18205.400391 123.091591 56029.6875 124.086922 2568.70752 124.111687 1973.857178 125.071198 19583.001953 125.107246 3256.993164 125.953629 5995.057617 126.091461 6007.054688 127.038681 10765.756836 127.086868 2609.113525 128.070969 1553.337036 129.065994 1991.685547 130.086243 8838.371094 131.019089 7516.02002 135.09201 2432.153564 136.972504 2555.204346 137.045837 46254.578125 137.070816 18295.294922 137.107498 7725.749512 138.048874 2726.04126 138.066391 17587.826172 138.078674 17664.025391 138.090744 2741.578613 139.049881 2079.17749 139.086624 96828.710938 139.122513 3544.809326 140.071396 2176.795898 140.090103 12700.84668 140.106873 8491.712891 141.065491 10654.868164 141.102203 36810.195312 142.017609 2283.228027 142.12207 12258.670898 144.050278 9329.362305 144.681229 1531.103271 145.034302 2206.530518 145.049713 13731.267578 147.055054 6788.688477 147.092728 1713.972046 147.944733 1748.057983 149.070984 2413.417236 149.106598 2188.08374 150.091522 3230.063721 151.122803 25196.070312 152.070953 2843.753906 152.08226 3708.30957 152.127258 6574.429199 153.101837 21423.677734 153.998718 1691.433472 155.081635 63389.871094 155.117889 121829.203125 156.076843 1601337.125 157.035446 2521.845703 157.080811 50658.332031 160.027161 2721.416016 162.061447 8918.298828 162.103226 6602.758301 163.06044 9517.852539 163.096497 7894.799805 163.122955 81854.640625 164.118515 7955.882812 165.101791 12005.019531 166.095169 3323.297852 167.08049 11534.855469 167.117966 3029.769043 168.101791 2111.024902 169.097351 6786.473633 169.132706 2021.219727 169.999146 1663.138794 174.991302 6033.226562 180.079727 11247.049805 180.113159 469658.1875 181.097229 30732.828125 181.116501 27062.054688 181.133698 13675.817383 182.103073 2684.502441 182.128906 12274.311523 183.112793 9688.198242 185.064713 2705.701904 185.113159 1897.17688 190.061844 17490.753906 191.092621 3398.649902 195.113037 2431.982666 198.061356 20331.732422 198.098389 18787.037109 199.128494 2322.07251 202.038239 3013.174805 203.123199 1811.654053 204.018158 2617.249756 204.069397 1640.393799 207.112289 8012.512207 208.108322 107163.796875 208.180557 10622.655273 209.091583 17183.234375 209.110855 6321.245117 209.128448 101120.359375 209.161758 1924.099243 210.132401 2282.892578 216.072647 2749.003662 217.054825 1790.3927 225.087128 2934.420654 225.123932 84991.03125 225.159317 66689.40625 225.1772 4445.834961 226.070099 43348.925781 226.119125 395163.84375 226.155746 80385.742188 226.191544 99880.390625 227.038635 1667.715332 227.078995 2941.36499 227.102615 53591.773438 227.122025 22073.431641 227.139359 86171.0625 227.176025 8880.736328 227.194946 3407.179932 238.346664 2596.001709 244.06691 15916.207031 245.069229 3515.503418 END IONS BEGIN IONS TITLE=CCMSLIB00016339504 PEPMASS=228.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C6:1 (delta mass:96.0577) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C12H21NO3/c1-4-5-6-7-11(14)13-10(12(15)16)8-9(2)3/h6-7,9-10H,4-5,8H2,1-3H3,(H,13,14)(H,15,16) INCHIAUX=GVWRCFJHJQIWLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339504 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339504 SCANS=1099 55.932426 4041.82666 55.934963 37063.3125 57.070419 4388.218262 57.780861 2011.810547 67.054733 5894.994141 67.694252 1783.060059 69.070297 176804.25 70.958382 3926.765381 71.085869 7315.18457 71.723503 2003.203491 71.929695 5996.63916 72.081238 3507.273682 72.089218 2630.949219 72.937485 5225.899902 73.945244 9162.97168 74.953049 3157.74585 80.855774 2081.012939 81.069855 2660.679199 82.073616 2802.889893 86.096619 473247.8125 88.968727 11200.958008 90.9478 12390.060547 91.955444 2896.478027 95.085304 2630.831787 97.064873 3497.663574 98.984268 50362.367188 99.080437 2868.455811 105.934921 56243.433594 107.950394 7021.619629 108.089058 2896.783936 109.101509 2502.552979 111.080856 2315.51123 113.963829 8878.957031 114.971817 6310.294434 115.075294 2104.068848 116.952271 2987.658447 117.9347 4003.707275 118.942947 14085.020508 119.975281 4539.168945 123.945396 21213.828125 125.96125 3705.088379 128.940994 3566.554443 128.950836 126750.765625 128.960632 2618.403564 129.87178 1954.96521 132.102051 383729.3125 135.945526 39351.386719 136.953339 6123.387695 141.958588 11995.797852 145.898102 2390.455811 145.930145 15245.166016 146.961426 38943.992188 148.977463 3623.129395 150.136459 3093.125977 153.956345 7873.203125 158.961456 4185.51709 159.969666 4356.607422 163.940445 273460.84375 163.964462 8867.981445 166.644516 2515.818848 166.848633 2960.250244 169.9776 3079.002441 173.9944 2445.04126 174.136551 2795.700439 181.950943 69031.273438 182.153976 34085.542969 186.956375 98950.09375 186.981873 4296.44043 192.146851 3096.881836 204.966827 8207.673828 210.154709 3735.991211 228.15979 81881.179688 228.182632 2605.347412 228.230515 4495.118652 END IONS BEGIN IONS TITLE=CCMSLIB00016339505 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C9:0 (delta mass:140.1195) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C14H29NO/c1-3-5-7-8-9-10-12-14(16)15-13-11-6-4-2/h3-13H2,1-2H3,(H,15,16) INCHIAUX=JGFASXASDJWOCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339505 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339505 SCANS=1100 79.05455 6710.524414 80.771286 4605.98877 81.070351 83019.484375 82.07402 5255.089844 83.086006 55214.765625 85.065094 17338.195312 85.101547 10499.743164 86.060333 9646.604492 86.096672 7921.415039 88.039948 36601.988281 88.07608 354298.0625 88.112465 125995.328125 89.079208 7481.04248 89.116226 5284.548828 91.054543 35021.363281 93.070351 30077.078125 95.0858 68286.601562 97.064919 16124.866211 97.101418 20788.884766 99.080757 7893.355469 99.666885 5531.883301 100.07605 16361.634766 102.091614 165839.71875 103.039108 6030.712891 103.09481 15596.402344 105.070206 8067.422363 107.085945 21188.90625 109.101364 615920.5 110.10479 41462.738281 111.080399 48186.730469 111.117447 5782.655273 116.106934 46569.757812 116.14344 80863.789062 117.070183 6633.129395 117.146553 5030.222168 119.085503 60155.289062 121.101189 18573.158203 123.116653 6551.869629 131.085754 10316.90332 131.22374 4535.154297 133.101852 7050.606445 135.116608 10530.672852 137.09584 41752.464844 140.142899 5639.018066 141.127792 4718.066895 144.138809 39803.691406 145.101028 27861.972656 147.116104 6186.455078 155.10614 71450.804688 158.153732 2246696.75 159.116669 25160.560547 159.157166 258239.375 172.169266 359377.625 173.117126 160595.6875 173.130997 7108.428711 173.172668 52826.441406 174.120438 10131.999023 186.185455 36105.757812 187.146149 7109.648438 202.216049 8351.133789 212.19986 4291.071777 212.237061 5839.428711 227.219284 6869.543945 228.231842 11234427.0 228.268509 417837.3125 229.142685 290214.65625 229.196182 88010.0 229.235092 2151926.0 229.272171 81655.296875 230.097031 5771.300293 230.141968 43173.953125 230.24469 99882.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016339506 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C8:0 (delta mass:126.1044) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NCCCCCN INCHI=InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) INCHIAUX=AKXFROBTCWGFAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339506 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339506 SCANS=1101 51.296432 143442.265625 57.070339 20901956.0 58.073902 192990.4375 59.62849 164612.921875 63.827763 131516.4375 64.908279 139850.5625 66.562973 158683.546875 67.054634 1946320.75 69.070137 4922654.0 75.883759 156632.546875 83.085449 178885.359375 84.080734 555603.5625 86.096489 208180144.0 87.099625 2664149.5 103.122948 22433638.0 109.101273 4359096.0 110.269226 153957.546875 127.111702 24672236.0 128.114975 560945.875 144.138336 4104064.25 156.138474 3412456.75 162.880341 142277.5 174.14917 283304.0625 212.200897 74591264.0 213.204254 2699061.75 229.227493 154723552.0 230.231033 5353420.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339507 PEPMASS=229.228 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C9:0 (delta mass:140.1205) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC(=O)NCCCCN INCHI=InChI=1S/C13H28N2O/c1-2-3-4-5-6-7-10-13(16)15-12-9-8-11-14/h2-12,14H2,1H3,(H,15,16) INCHIAUX=GYODNLJLBXIXTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339507 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339507 SCANS=1102 75.063889 1192.215088 76.039871 45363.40625 76.076042 2337.28418 78.956543 1330.821167 79.054703 14433.892578 81.070366 103448.71875 82.065613 2054.438721 82.073822 6692.766602 83.049477 6370.363281 83.085991 34975.359375 84.044586 1586.433594 84.081207 25528.474609 85.028854 2193.83667 85.065254 14950.504883 86.060402 6423.90625 86.096848 99499.679688 87.044373 2723.006348 87.100159 6252.319824 88.039856 1911.060425 88.076057 2793.009521 88.112503 81992.304688 89.107689 64261.425781 89.113724 2373.016846 89.116051 4844.572266 90.055679 1865.653687 90.111046 1332.763794 91.05455 16557.630859 93.070221 27490.941406 94.073318 1639.697021 95.049469 7475.71582 95.060806 6477.851074 95.085831 36233.382812 96.089111 2531.891846 97.065025 6589.361328 97.101402 13858.697266 98.060135 2112.615234 98.096756 8165.253418 98.975998 2032.994629 99.044144 3286.693848 99.080795 5733.833496 100.07589 10956.131836 100.112297 1706.961792 101.059776 1849.108398 103.123199 2749.985596 104.049286 2497.842529 105.069778 13841.084961 107.049377 2050.015869 107.085762 22838.080078 109.064865 3164.921875 109.101334 201613.796875 110.097435 2213.157471 110.104607 16328.601562 111.044319 2234.527588 111.080719 19464.65625 111.116982 1589.686035 112.087418 2767.823486 112.112137 1700.640381 113.059654 3373.018799 113.096283 2970.81543 114.091431 28984.75 114.127663 1789.422241 115.075607 3138.746826 115.094955 2062.023438 116.070717 3156.55957 116.143364 1318.766479 117.070053 1622.334961 119.085579 25822.779297 120.080833 2156.971924 120.088455 2017.321899 121.064697 2836.300781 121.101219 51812.515625 122.104584 2938.563232 123.080345 2549.513184 123.116829 59042.824219 124.120079 6123.267578 125.095917 1521.033936 125.132576 1836.829468 126.054008 1656.588135 126.090622 2293.390625 127.111877 2318.073975 128.1064 1962.360352 128.142914 2330.148438 129.070267 1902.96814 129.101654 1862.009521 130.04985 1826.03833 131.085083 3391.244141 133.101166 12894.803711 135.116852 17776.861328 136.119965 5739.920898 137.045349 5737.974609 137.060165 1790.103882 137.095932 64300.988281 138.099548 3260.811279 139.075485 1750.885742 139.111923 5996.151855 140.107239 2243.677979 141.127167 368198.34375 142.120819 2325.976074 142.130737 39470.585938 143.084534 1935.6521 144.136917 1506.719604 145.100937 3244.373291 147.080307 2714.303467 147.116348 6954.942871 149.095825 2413.98877 149.120712 2712.686768 149.132294 61271.390625 149.180893 1348.447754 150.135498 2639.984619 151.11171 9331.177734 153.090057 1480.088623 153.127518 11274.199219 154.122589 1986.37854 155.106094 20303.673828 157.158417 5579.270508 158.153641 50770.125 159.116425 14970.949219 159.156952 7446.483398 163.111115 5059.32666 164.114502 2112.019043 165.090576 1658.516724 165.116318 2223.675781 165.129242 1508.269775 166.122894 2686.113281 166.158768 30747.619141 167.142914 13462.939453 168.137024 10737.982422 169.100693 1580.687012 169.122177 15675.866211 170.153625 23890.90625 171.07933 1662.410278 171.116653 3176.333984 173.116928 41979.15625 174.12059 2120.098633 175.097076 1910.011353 177.127106 56448.296875 177.142776 2234.608887 178.130432 3054.040771 182.125259 1655.707153 184.132782 20096.015625 184.169174 44856.554688 184.185349 1805.753662 185.132996 1943.423584 185.171982 2464.918701 187.13237 1477.876831 188.164429 8564.769531 189.112991 6001.327637 194.154205 6059.5625 195.137619 173543.0625 196.141022 18362.185547 197.005463 2537.223145 201.110977 1573.721191 201.195953 21363.779297 202.198669 2793.674316 211.150055 2380.873291 212.16481 139630.265625 212.200531 2578509.0 213.150162 26466.964844 213.167755 16438.326172 213.203873 449151.375 214.206818 16564.101562 221.655273 1726.732666 222.15451 1613.505737 228.130493 1904.275513 228.195419 3256.75708 228.23201 13935.316406 228.26825 8327.618164 229.138306 12012.395508 229.22702 1193195.125 230.075104 2257.947998 230.096558 23067.273438 230.117035 2952.341797 230.138702 36838.53125 230.210907 18312.429688 230.230347 221521.734375 231.100616 2213.383057 231.120651 5501.890137 231.140106 12791.691406 231.183777 13732.084961 231.210373 2760.796143 231.233459 8226.775391 END IONS BEGIN IONS TITLE=CCMSLIB00016339509 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C6:0 (delta mass:98.073) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C12H23NO3/c1-4-5-6-7-11(14)13-10(12(15)16)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16) INCHIAUX=AGYKPEGQFMCGNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339509 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339509 SCANS=1104 54.487221 1684.920288 58.268547 1694.717529 61.835625 1830.605469 63.768669 1759.275146 64.847313 1974.518188 68.553444 2809.096436 71.086273 3157.690674 73.085442 1744.182617 76.795204 1922.238647 81.070564 6090.651855 86.096992 20461.417969 93.534279 1999.547729 132.102249 11212.661133 159.242004 1722.350098 191.20929 1920.564453 199.063629 2233.760498 230.248779 2026.657104 243.0755 2361.592529 END IONS BEGIN IONS TITLE=CCMSLIB00016339510 PEPMASS=230.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C6:0 (delta mass:98.0736) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C12H23NO3/c1-4-5-6-7-11(14)13-10(12(15)16)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16) INCHIAUX=AGYKPEGQFMCGNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339510 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339510 SCANS=1105 57.070675 2146.174561 63.660263 2415.850342 66.634972 1766.016113 68.513817 1819.178589 68.517166 2211.635254 71.086456 3367.292236 81.070572 6039.947754 86.097244 29191.773438 119.793297 2077.282227 132.102264 15568.026367 149.208771 2611.571045 165.87796 1900.229248 170.852097 1841.607788 206.102509 2036.306641 230.102127 2536.225586 230.247284 3630.472656 246.79393 1766.363159 END IONS BEGIN IONS TITLE=CCMSLIB00016339511 PEPMASS=230.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C6:0 (delta mass:98.0743) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C12H23NO3/c1-4-5-6-7-11(14)13-10(12(15)16)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16) INCHIAUX=AGYKPEGQFMCGNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339511 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339511 SCANS=1106 81.068283 662.264343 81.068977 2109.999756 81.069672 5545.688477 81.070366 8149.193848 81.071053 7427.29248 81.071747 4613.012695 81.072441 1906.950806 81.073135 739.31073 86.088577 32982.386719 86.089333 5544.237793 86.090866 16559.121094 86.091621 38987.726562 86.092384 99425.945312 86.09314 148855.15625 86.093895 193764.359375 86.094658 573846.25 86.095413 1960571.375 86.096169 3937833.0 86.096931 5999822.0 86.097687 5824536.5 86.098442 3707392.0 86.099205 1738204.375 86.09996 485996.90625 86.100716 162756.6875 86.101471 138783.1875 86.102234 92333.914062 86.102989 44705.871094 86.103745 18499.363281 99.073959 2232.657715 99.07489 7502.70166 99.075829 14508.707031 99.076759 16341.686523 99.077698 44011.824219 99.078636 157357.78125 99.079567 375044.40625 99.080505 611111.4375 99.081436 690553.5625 99.082375 480593.28125 99.083313 256233.1875 99.084244 76366.257812 99.085182 22151.220703 99.086113 13928.907227 99.087051 10664.993164 99.08799 4158.261719 99.088921 920.110779 132.086288 22142.273438 132.090637 8580.514648 132.092072 22455.486328 132.093521 67094.992188 132.094955 89153.203125 132.09639 157323.40625 132.097839 521275.46875 132.099274 1676390.0 132.100723 3060373.0 132.102158 4289049.0 132.103592 3672223.25 132.105042 2223676.0 132.106476 886072.125 132.10791 241152.09375 132.10936 85192.242188 132.110794 76188.507812 132.112244 36616.625 132.113678 14711.089844 172.165527 1236.126099 172.167679 2172.325684 172.169815 2526.995361 172.171951 2190.264404 172.174103 1464.785278 184.156738 4560.983398 184.159119 5204.102539 184.161484 15463.725586 184.163849 57145.273438 184.166229 128925.023438 184.168594 206754.09375 184.170975 222020.703125 184.17334 149095.96875 184.175705 76384.773438 184.178085 22301.474609 184.18045 7222.6875 184.182816 5410.717285 184.185196 4370.571289 184.187561 2541.974121 212.150787 227.238571 212.153717 1677.325317 212.156647 6842.528809 212.159576 19006.328125 212.162506 32154.904297 212.165436 39705.5 212.168365 29493.613281 212.171295 16640.253906 212.174225 5070.055176 212.17717 816.352356 227.914001 1931.275146 227.917267 2919.749023 227.920532 3133.274902 227.923798 2452.181152 227.927063 1336.691406 230.12973 648.324646 230.133041 1814.028442 230.136353 3658.049561 230.139664 6171.213867 230.142975 4850.672852 230.146286 2751.168945 230.149597 1130.998047 230.15979 693.817566 230.163101 3108.245605 230.166412 11675.882812 230.169724 29673.833984 230.173035 49491.03125 230.176346 59205.1875 230.179657 42748.617188 230.182968 23499.123047 230.186279 6915.058105 230.18959 1669.018188 230.192917 756.377502 END IONS BEGIN IONS TITLE=CCMSLIB00016339512 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C5:0 (delta mass:84.058) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C10H18N2O4/c1-2-3-4-9(14)12-7(10(15)16)5-6-8(11)13/h7H,2-6H2,1H3,(H2,11,13)(H,12,14)(H,15,16) INCHIAUX=JIGJOQPEVNXHMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339512 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339512 SCANS=1107 55.01857 1761.178467 55.054829 3268.107422 56.050144 8106.944824 57.034035 2887.484375 57.070454 97557.15625 58.065678 1599.565796 58.073898 1445.362427 59.785694 983.924866 59.82819 1333.642212 60.081341 22739.511719 60.615871 1209.536133 67.05468 6142.99707 68.049805 1417.562866 69.034149 3067.355469 69.070305 7770.45166 70.065414 9201.802734 71.049644 5440.400391 71.069191 1320.524048 72.081093 25969.351562 73.084717 1440.032227 79.054413 2798.991455 80.049622 1312.384033 81.033783 8065.77832 81.070168 8883.829102 82.065498 1366.524292 83.049965 9350.897461 83.060608 110760.703125 83.085785 2343.605225 84.044617 199695.625 84.080994 18638.404297 85.028603 201829.03125 85.048004 7815.183594 85.064972 88567.21875 86.032326 1976.51709 86.06031 5606.043945 86.096672 26087.720703 87.100075 5319.179199 88.039543 1328.683838 91.0541 6670.862793 93.069939 10215.958984 94.065453 2167.751221 95.049423 5593.713867 95.085571 9732.365234 96.080956 1886.178833 97.028709 1517.001465 97.06488 2166.749512 98.060181 8731.029297 98.066307 1593.404175 98.096458 20477.033203 99.044334 5127.07373 100.075722 28381.882812 101.060501 2322.625488 101.071106 70658.921875 101.078079 2347.848145 102.05497 17286.011719 102.091461 93209.320312 103.095337 1950.063721 105.033524 7284.149414 105.070229 2318.839111 107.049103 3249.222656 107.085709 7441.393555 109.064888 5512.345215 110.060059 14950.342773 111.044312 5663.801758 111.080322 2757.227539 112.076118 1956.308838 113.060486 1584.801147 113.096115 3063.476074 114.054848 2368.125977 114.058563 1792.282959 114.066452 28594.208984 114.091301 14878.021484 116.070755 14986.927734 117.073997 8846.154297 117.102554 2883.167969 118.086487 5195.005859 119.085571 1353.186279 121.028603 13233.31543 121.040161 1142.776245 121.06501 5933.685059 121.101166 1797.065796 123.044586 1682.177124 123.080986 1481.196777 124.075706 5875.047852 125.059921 3234.229248 125.107414 64541.914062 126.091469 115110.898438 126.111084 7813.684082 127.075859 1685.786255 127.094894 19136.201172 128.01683 2418.0979 128.070877 2327.857422 128.107391 2551.281494 129.065948 292285.75 129.102341 2868.039307 130.050018 930284.0625 131.053513 23457.076172 131.085785 1664.744507 132.044479 5505.869141 132.054245 1927.875244 133.075958 1725.277466 133.100937 1750.00708 134.06041 5441.411621 135.080688 2010.736572 135.116608 7233.81543 136.076355 2080.349609 137.05986 6392.867676 138.091202 7144.993164 139.075882 2858.281494 140.070694 1564.885864 140.10701 1588.057617 142.086578 6277.380859 143.117981 30179.496094 144.066376 1561.540527 144.102219 16327.064453 144.12114 2170.027588 146.062347 1672.508423 147.076584 352796.625 148.060608 1829.016846 148.079697 8026.707031 148.120728 2173.111572 149.059448 1666.436035 149.096252 5604.572266 149.132874 2125.166504 150.055206 24693.113281 151.039032 1963.280396 151.058273 11084.853516 151.075928 5133.396484 151.0867 4449.109375 152.070755 20195.361328 152.106979 5337.20459 153.055084 2907.617188 154.086914 14249.296875 156.102066 1471.386475 156.12291 1502.059814 157.134079 3001.605469 158.080994 1862.709106 161.060089 1356.58728 166.08667 2925.975586 166.122711 14685.169922 167.069519 5009.575195 167.081268 4296.817383 167.105927 2959.325684 167.118118 4335.780762 168.048248 1978.561279 168.102142 8035.786133 168.138412 5736.265137 171.033554 1686.169556 171.047745 1747.429321 171.065201 7159.131348 171.116425 1556.860352 172.097137 2869.858154 173.0811 28876.568359 174.021454 1430.371826 177.091446 2471.813477 177.127472 1858.312378 179.06955 1577.659546 184.042877 2275.575439 184.097 7032.921875 184.116272 6611.511719 184.133179 58599.992188 185.012344 2081.111328 185.071091 1645.592529 185.095947 26778.875 185.128357 125406.867188 185.164642 8462.243164 186.022568 1727.440918 186.058075 5482.162109 186.091782 5646.904785 186.11261 8054.520996 186.131897 22860.017578 189.04361 5623.825195 189.122314 4844.071289 190.016891 8510.271484 194.081436 1797.73999 194.117966 2019.896484 195.065414 2766.4021 195.100616 2329.640137 196.133728 3163.481689 203.139297 1665.939087 207.052856 4929.276367 208.006958 1784.861328 212.091751 2788.163574 212.128784 7801.032715 213.072708 6014.710449 213.093719 1576.130371 213.124969 17305.035156 213.160385 8292.577148 214.052612 6736.81543 214.08992 1492.202148 214.108139 23551.951172 214.144226 7269.953613 215.092514 1945.355225 230.012115 2265.376709 230.047287 2488.695312 230.081345 6826.382324 230.101349 4230.298828 230.119293 8054.71875 230.138962 74623.984375 230.158539 17119.908203 231.017181 2621.936523 231.080902 19245.935547 231.11293 26446.732422 231.137497 26154.013672 231.169678 28692.46875 232.026886 2381.880859 232.062073 5499.091797 232.097458 14496.626953 232.116653 3831.505615 232.154678 67667.875 254.903488 1437.089722 END IONS BEGIN IONS TITLE=CCMSLIB00016339513 PEPMASS=231.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C4:0 (delta mass:70.042) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H18N2O/c1-2-5-14(17)15-9-8-11-10-16-13-7-4-3-6-12(11)13/h3-4,6-7,10,16H,2,5,8-9H2,1H3,(H,15,17) INCHIAUX=CONGMAIJMUNLHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339513 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339513 SCANS=1108 88.075706 407130.625 89.038635 10799.046875 91.054276 33371.285156 103.054291 40426.757812 114.091286 205423.890625 115.053947 72161.140625 117.056808 24077.701172 117.06987 289823.8125 118.065735 48301.890625 128.048615 11052.710938 128.063507 7020.129883 132.081039 78757.5625 143.073181 167478.796875 144.08075 32473030.0 145.064667 41188.917969 161.10733 916693.5 172.112885 13294.612305 181.08754 10227.535156 186.127884 96842.445312 196.111237 53755.726562 202.122635 31120.171875 214.122604 1325685.875 231.1492 1449277.875 END IONS BEGIN IONS TITLE=CCMSLIB00016339514 PEPMASS=231.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C4:0 (delta mass:70.0423) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H18N2O/c1-2-5-14(17)15-9-8-11-10-16-13-7-4-3-6-12(11)13/h3-4,6-7,10,16H,2,5,8-9H2,1H3,(H,15,17) INCHIAUX=CONGMAIJMUNLHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339514 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339514 SCANS=1109 79.054428 2441.854004 81.069984 6239.773438 83.0494 1669.046021 83.085632 1998.113525 85.065018 1693.139038 85.101318 12313.612305 87.055656 1986.567627 88.039482 88730.992188 88.075897 19609.535156 88.112 1985.427979 89.115974 1484.365112 91.054291 4378.48877 93.069962 5783.593262 95.085419 4729.969727 97.064842 4474.727051 97.101135 2496.39624 99.044083 2295.47583 101.059799 1522.069336 103.05471 1815.009521 105.065575 23551.644531 107.085693 9439.520508 108.089073 4785.538574 109.065002 2538.461182 111.044312 5140.946289 111.080528 8723.800781 114.091339 9919.358398 115.054153 4752.521484 115.075623 2465.041016 117.056808 1675.934082 117.069954 17588.232422 118.065544 1385.1875 119.085785 5029.558105 121.065094 2350.246826 121.10112 5149.964844 123.080536 2024.724609 125.060448 1499.554199 125.096504 8146.667969 126.099388 2457.074707 129.054932 2470.162598 129.07016 5665.599121 131.085983 2411.695068 131.126526 1351.536255 132.081482 2241.960205 133.101456 2513.010742 135.080521 7674.780273 135.117035 1433.8302 136.083908 6055.901367 139.040039 1546.951294 139.075546 7293.381836 141.070801 1120.452393 143.073013 9054.964844 143.085831 9712.136719 143.106979 2007.175049 144.081009 1940548.875 145.065353 1858.300537 145.101273 5280.748535 147.080063 2282.499756 149.096329 5108.703613 153.091385 4384.185547 154.094757 7022.445312 155.08667 1252.2052 157.065338 1707.532837 157.086823 4266.791504 157.101562 12859.344727 159.080551 1321.386108 159.116989 2119.868408 160.027802 1016.853638 161.096954 3351.730225 161.107605 70745.367188 163.07608 2075.026367 167.070679 4521.072266 169.100891 1325.437256 169.12233 1630.565918 169.158463 1052.92334 170.15416 6773.195801 171.057236 6746.165039 171.081314 7821.442383 171.101837 8830.624023 171.117035 15007.40918 171.157684 33369.964844 173.096329 1697.977417 173.132385 1663.196289 175.075653 1568.998413 175.112885 2133.31543 181.141815 1692.157349 185.096207 4258.898438 185.132492 11315.349609 189.054443 2033.549438 189.091553 8959.385742 198.149033 9073.952148 199.053284 2371.272705 199.075958 1907.125244 199.112518 2590.205078 199.152603 81582.359375 202.98938 2564.758789 203.106888 4549.348145 203.141922 1720.962891 213.091248 4664.288086 213.128159 5953.416992 214.122955 84776.234375 231.065765 6205.866699 231.097321 16530.443359 231.148987 44972.578125 231.176468 6882.796387 231.188461 9055.447266 231.208054 20102.517578 245.217178 1405.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016339515 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C5:0 (delta mass:84.0573) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) INCHIAUX=QJVATVNUTAKZJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339515 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339515 SCANS=1110 51.863091 10790.682617 53.298294 12100.435547 55.05455 14820.544922 55.423794 10568.395508 56.049896 1429243.0 57.033863 53038.304688 57.070282 2004869.5 58.065506 29338.337891 58.073513 22198.582031 67.054436 23648.074219 69.070045 111152.140625 70.065407 80102.859375 71.049339 18738.859375 71.450356 12855.066406 71.65313 13038.00293 72.081001 106899.25 74.023872 21389.757812 74.060211 308065.71875 76.039459 54657.183594 82.065224 17090.611328 84.044441 239133.625 84.080803 8232665.0 85.064774 1197874.125 85.072311 18423.212891 85.084038 195010.09375 86.023628 59774.214844 86.060265 19700.841797 86.096443 716866.875 87.099586 52426.117188 88.039009 17210.921875 91.217751 12125.237305 95.049316 21171.595703 96.080536 83567.601562 98.096443 31180.566406 100.075623 126748.4375 101.107269 232895.421875 102.054863 3023260.5 102.091171 155108.03125 108.928703 12252.507812 111.091614 15867.745117 111.856003 12726.580078 112.07563 239678.546875 113.059593 101484.171875 114.055038 24019.337891 114.091225 293100.90625 116.070396 59287.382812 117.074043 23540.765625 124.07576 25290.839844 126.091553 20933.820312 128.07074 18787.416016 128.107132 14377.130859 128.602875 15460.431641 129.102097 8494766.0 130.086166 4438591.0 130.105743 271797.75 131.089676 139104.203125 136.075577 18329.226562 140.106812 807681.8125 140.117844 27123.003906 142.086197 1266975.5 142.122177 100326.804688 144.102097 155595.125 147.112656 3265502.75 148.11647 143077.703125 156.139221 23145.882812 158.083618 23434.916016 164.070572 73735.5625 168.101791 27252.044922 168.138199 1032496.8125 169.141602 51465.574219 170.081253 76937.671875 170.09613 45206.257812 171.104324 17840.759766 172.09938 90019.828125 182.080856 91807.453125 185.107529 20343.132812 185.164993 100213.585938 186.112335 2654167.0 187.122681 356593.71875 188.091629 481823.3125 188.126038 25593.160156 195.149048 531958.25 196.096664 139031.375 196.153305 21171.625 199.144958 17434.730469 200.091156 16721.25 213.050003 15286.845703 213.159637 547995.4375 214.107574 132726.515625 214.143524 382828.75 214.162964 40111.398438 215.145966 18905.175781 224.083603 13213.723633 231.112823 695502.5 231.170105 4049764.5 232.116943 567652.0625 232.135895 22898.625 232.173157 260471.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016339516 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aspartic acid-C6:0 (delta mass:98.0728) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO5/c1-2-3-4-5-8(12)11-7(10(15)16)6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=UPERFSOMCPBFSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339516 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339516 SCANS=1111 55.018322 1473.820435 55.054691 8115.294922 55.782299 1036.835693 56.049892 4986.578613 56.965164 9495.691406 57.033936 3103.623047 57.724483 988.321167 58.756962 1180.883301 60.044804 5114.07959 60.081146 2765.97583 66.696014 1013.463562 67.054344 4719.114746 68.59288 1109.580811 69.03392 1659.815552 69.070137 6862.817871 70.028954 14442.522461 70.061836 1944.129395 70.065392 34637.269531 71.049362 2776.603027 71.085785 279039.1875 72.044617 1217.499023 72.080994 40479.460938 72.089142 2610.3479 73.028465 1637.029419 73.052055 1381.76355 74.023857 133953.015625 74.060211 11665.461914 76.021767 1106.388794 81.033653 1467.170288 81.070015 7770.745605 82.065071 2814.52002 83.049232 7253.80957 84.040306 1291.882935 84.044487 12020.785156 84.080849 37438.429688 84.959747 25110.048828 85.028519 16830.373047 86.096382 43389.160156 87.055344 1143.583862 88.039314 414354.40625 89.042625 6123.078125 91.0541 2245.678955 93.069824 1713.79187 95.049179 1459.933716 95.085365 2869.596924 97.028229 2703.224609 98.97522 6387.796387 99.044495 1723.325562 99.080353 212722.484375 100.07579 2936.80542 100.083633 5467.39209 101.070663 1210.657593 102.055191 2211.53125 102.970528 1761.30481 105.033813 1299.372437 107.049179 6898.052246 107.085373 1459.601685 109.064766 1728.066284 110.059853 1347.863281 110.071152 6652.13623 111.091591 5782.497559 112.086418 3134.771484 114.09124 15749.658203 115.039032 1813.699829 115.075722 1480.052856 116.034134 243136.203125 116.070404 2997.999756 116.107025 9422.733398 116.985863 2619.306641 117.038338 1939.536377 118.08593 1351.480469 120.080795 28522.796875 120.980881 1383.199341 121.064598 3112.947021 121.101311 1620.616455 126.044067 1387.914062 128.106781 1492.460327 129.102188 17888.841797 130.065247 10178.848633 130.086319 9144.291992 131.001038 1722.812012 132.080933 2571.050781 132.102112 1707.237915 134.044693 1063807.875 135.048676 17802.728516 136.075729 3063.912109 139.05159 6774.671387 140.106567 5131.891113 142.08606 1759.247192 142.123306 1709.040283 144.101517 1255.015381 146.042099 1492.153564 146.059814 1924.366821 146.996094 1625.460571 147.112778 7601.268555 152.058746 1849.977295 158.117798 1955.701538 158.927734 8570.253906 158.996048 1722.601318 159.091202 3006.433838 160.057419 5843.713379 160.606903 1367.440063 161.064713 34372.992188 162.112366 1596.632324 162.612106 11524.875977 163.016647 3052.839111 163.113312 2553.440674 170.059998 8977.503906 172.021515 5582.834961 172.523834 2101.175537 173.020813 6867.680176 173.128525 2044.020752 174.07341 5321.273438 175.118713 1476.309326 175.955429 2133.28833 176.006851 1473.518555 176.938354 14058.104492 176.953522 2571.946289 177.004684 2803.486816 182.07016 1376.442017 183.077774 6948.329102 186.112106 4774.463379 188.074493 5573.307129 190.002258 2676.8479 194.948242 2475.931152 199.009399 2542.32959 200.008514 2763.813965 200.573502 2874.785889 204.932755 11168.966797 207.053162 2254.9375 208.014038 7406.125488 208.954636 7035.557129 209.013931 2758.087402 209.580566 2064.859375 212.080231 14137.053711 212.580429 1625.067261 214.107239 25538.558594 214.916946 1972.61792 219.017746 3038.03125 222.944138 3097.212402 231.083328 2400.187744 231.11412 1770.876587 231.149063 12573.041992 232.055557 1636.697998 232.097687 3395.384277 232.117844 10455.757812 232.152985 2837.765869 232.928085 21024.148438 233.085999 6288.320312 233.128265 5795.618652 250.937958 11814.895508 END IONS BEGIN IONS TITLE=CCMSLIB00016339517 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C8:0 (delta mass:126.1044) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-2-3-4-5-6-7-10(14)12-9(8-13)11(15)16/h9,13H,2-8H2,1H3,(H,12,14)(H,15,16) INCHIAUX=VNAFZARVZCRBOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339517 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339517 SCANS=1112 57.070477 7111.814453 60.04488 6549.129883 67.054749 2399.889404 81.069519 1799.073364 83.983055 1271.805298 85.967323 1183.411377 88.03952 3028.922119 93.719734 1394.279419 96.251175 1407.672729 105.069771 1912.924927 106.049965 26375.394531 109.101311 1895.433838 119.085762 3243.361084 121.065353 1568.941895 127.111359 2713.666016 129.6371 1372.591797 130.516068 1435.958496 131.0858 2047.190186 133.243973 1363.73938 145.065018 3015.29126 145.101257 2193.566895 169.112656 1551.346313 174.079971 1486.847534 183.37056 1277.101929 187.148438 2282.564697 193.075027 1410.998047 193.333084 1305.710938 201.096054 1594.805542 215.144073 2380.938965 231.138214 2982.018311 232.141144 1444.077759 233.116379 2908.042969 233.153641 17602.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016339518 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C8:0 (delta mass:126.1053) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-2-3-4-5-6-7-10(14)12-9(8-13)11(15)16/h9,13H,2-8H2,1H3,(H,12,14)(H,15,16) INCHIAUX=VNAFZARVZCRBOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339518 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339518 SCANS=1113 88.035957 2252.45752 88.036743 3293.948486 88.037529 10160.782227 88.038307 34894.710938 88.039093 71291.179688 88.039879 109875.289062 88.040657 108661.273438 88.041443 69616.09375 88.042229 33160.027344 88.043015 8945.412109 88.043793 2592.986328 88.044579 2095.724121 88.045364 1657.809692 88.046112 3660.599365 106.04213 2721.628418 106.043167 5496.842285 106.044205 13938.681641 106.045242 18805.082031 106.046272 29667.263672 106.04731 99032.445312 106.048347 329834.25 106.049385 620286.875 106.050415 894816.3125 106.051453 796487.375 106.05249 489504.75 106.053528 206665.375 106.054565 57405.394531 106.055595 20897.275391 106.056633 18350.46875 106.057671 9629.448242 106.058708 3657.485107 106.059738 482.538208 109.096718 229.197098 109.097801 1786.203491 109.098877 7866.690918 109.09996 20707.390625 109.101044 34651.859375 109.102119 41091.789062 109.103203 29558.689453 109.104286 16198.743164 109.105362 5069.098633 109.106445 1581.265625 109.107529 821.566406 127.105026 2098.414795 127.106384 3173.081543 127.10775 11312.183594 127.109108 39990.164062 127.110466 80195.039062 127.111824 121850.710938 127.113182 117817.984375 127.11454 75013.914062 127.115906 35158.125 127.117264 9816.082031 127.118622 2917.928223 127.11998 2045.806763 127.121338 907.761963 140.140793 1320.497559 140.142365 2454.265137 140.143951 3014.207275 140.145523 2613.213379 140.147095 1579.80957 140.148666 598.201294 168.13118 704.274536 168.13324 1564.077881 168.135315 4459.176758 168.137375 7586.773438 168.13945 8837.985352 168.14151 6011.506348 168.143585 2946.513184 168.145645 506.017822 186.143402 955.355896 186.145798 2513.119629 186.148209 3931.959473 186.15062 4144.25 186.15303 3016.921387 186.155441 1444.394287 214.132095 496.047913 214.135071 2797.404297 214.138046 9620.317383 214.141006 17597.947266 214.143982 24574.244141 214.146957 20846.683594 214.149933 12485.689453 214.152908 4807.959961 214.155869 1087.864746 215.119293 762.596619 215.122284 2726.257812 215.12529 4866.450195 215.128281 6361.546875 215.131271 4814.275391 215.134262 2630.604492 215.137253 978.930115 232.14093 722.431274 232.144287 1384.198853 232.147644 4637.779785 232.151001 9038.436523 232.154358 13232.435547 232.157715 11948.748047 232.161072 7173.724121 232.164413 2757.472412 232.16777 313.861542 233.103043 877.76886 233.106415 1750.365356 233.109787 2261.483643 233.113174 2012.0448 233.116547 1182.931519 240.700134 1084.157104 240.703674 2064.927246 240.707214 2692.450439 240.710754 2558.975586 240.714294 1748.973633 240.717834 787.394714 END IONS BEGIN IONS TITLE=CCMSLIB00016339519 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C7:0 (delta mass:112.0897) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H21NO4/c1-3-4-5-6-7-9(14)12-10(8(2)13)11(15)16/h8,10,13H,3-7H2,1-2H3,(H,12,14)(H,15,16)/t8-,10+/m1/s1 INCHIAUX=TXIMRMDTVSVYNT-SCZZXKLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339519 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339519 SCANS=1114 84.043221 1212.367676 84.043953 2482.595703 84.044685 3503.023926 84.04541 3516.448486 84.046143 2497.952393 84.046875 1171.960327 85.09951 732.548462 85.100258 3733.644531 85.100998 7921.250977 85.101746 12293.775391 85.102493 11696.15332 85.103233 7215.282715 85.103981 3164.328125 85.104729 691.121277 86.059212 1001.01709 86.059967 1801.009399 86.060722 2068.29541 86.061478 1635.054565 86.062241 842.962402 91.681763 772.287292 91.682602 1530.638794 91.683434 1822.755005 91.684265 1489.230469 91.685097 811.509216 94.415894 928.945312 94.416771 1596.006836 94.417641 1874.515015 94.41851 1637.527588 94.41938 1075.284912 95.079834 351.226166 95.080711 2326.995361 95.081589 4060.951172 95.082474 5623.46582 95.083351 19303.787109 95.084229 68688.351562 95.085114 139224.703125 95.085991 213102.265625 95.086868 207952.5 95.087746 132757.734375 95.088631 62776.753906 95.089508 17640.746094 95.090385 5525.816406 95.091263 4108.047363 95.092148 2304.598877 95.093025 762.470459 102.0504 3749.858398 102.051376 4587.881348 102.052361 13946.681641 102.053337 49477.929688 102.054314 102361.84375 102.05529 158689.171875 102.056267 158401.625 102.057243 102004.265625 102.058228 49213.34375 102.059204 13821.226562 102.060181 4483.988281 102.061157 3625.602295 102.062134 2483.010742 102.063118 4640.491699 102.064095 166.919861 102.36599 1088.286133 102.366974 1802.185059 102.367958 2036.509399 102.368935 1620.268555 102.369919 833.533813 113.091797 558.739075 113.092934 1778.572266 113.094078 6670.65332 113.095215 14304.050781 113.096359 22431.609375 113.097496 22431.535156 113.09864 14187.054688 113.099777 6527.692871 113.100922 1414.131104 113.102058 156.809814 120.056152 93.135818 120.057404 1190.589355 120.058647 5845.107422 120.059898 7565.932617 120.061142 19080.933594 120.062393 69493.640625 120.063637 216729.90625 120.064888 378908.625 120.066132 504643.5 120.067383 403971.75 120.068634 238954.0625 120.069878 84979.539062 120.071129 23426.164062 120.072372 8506.506836 120.073624 7443.134766 120.074867 3082.122314 120.076118 1871.815186 143.144638 979.692932 143.146255 1653.495361 143.147888 1956.152588 143.149506 1663.080566 143.151123 918.091919 147.405731 852.971313 147.407425 1736.475098 147.409119 2160.872559 147.410828 1787.250854 147.412521 949.172913 168.132782 777.083862 168.134842 1992.604126 168.136917 3376.9104 168.138992 4092.63623 168.141052 3649.89209 168.143127 2374.18042 168.145187 1078.92981 186.142883 923.458618 186.145294 3075.908691 186.147705 5248.654785 186.150116 6209.984863 186.152512 4367.275879 186.154922 2266.528809 186.157333 730.268799 214.134384 1253.334351 214.13736 5735.862793 214.140335 11785.594727 214.143311 17982.904297 214.146271 17068.207031 214.149246 10711.098633 214.152222 4762.54834 214.155197 1265.246582 214.158173 438.464874 232.142838 710.302246 232.146179 3070.634766 232.149536 7160.947754 232.152893 11495.498047 232.15625 11644.591797 232.159607 7387.255371 232.162964 3401.370605 232.166321 919.562439 END IONS BEGIN IONS TITLE=CCMSLIB00016339520 PEPMASS=233.13 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 5-methoxytryptamine-C2:0 (delta mass:42.0121) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=COc1ccc2[nH]cc(CCNC(C)=O)c2c1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339520 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339520 SCANS=1115 86.060539 263983.09375 94.267822 14960.236328 115.054245 71760.914062 115.590469 14519.708008 117.069832 22590.427734 118.065239 22120.697266 120.055756 334467.1875 121.05265 23402.917969 121.059349 283599.71875 130.064758 184311.953125 131.07251 197278.265625 131.993637 17799.492188 135.066391 58988.410156 136.069656 19728.814453 142.064865 85146.59375 143.072723 332272.90625 144.08049 102745.21875 145.05069 201993.640625 146.054413 203145.828125 147.08017 30319.353516 148.075836 29462.15625 158.05954 20699.808594 159.067612 1260133.75 162.077545 721210.1875 162.091232 119729.179688 163.081375 921615.9375 174.091156 46458428.0 187.076096 28160.978516 188.106857 67885.125 191.117645 91092.796875 194.511627 17588.951172 195.740036 21751.642578 198.090469 251930.34375 201.078918 16249.232422 204.101685 94537.820312 216.101608 2270344.0 233.058578 66129.164062 233.128632 247469.921875 233.151245 21128.650391 233.160004 20952.681641 END IONS BEGIN IONS TITLE=CCMSLIB00016339521 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C5:0 (delta mass:84.0578) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) INCHIAUX=BXHXAMZDCPRECC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339521 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339521 SCANS=1116 78.96759 15288.620117 83.049797 12338.146484 84.04493 34835.8125 84.081429 12279.089844 85.029045 20224.054688 85.065331 1013103.3125 86.060425 3066.309814 86.097038 12405.251953 87.026848 60265.667969 87.045395 3714.613037 91.054718 404314.21875 96.081215 6093.320312 98.060501 14450.941406 102.055367 361403.03125 104.053192 5531349.5 105.036987 16100.672852 105.070183 34618.59375 106.04866 5463.886719 110.096436 20769.863281 112.076065 25916.296875 113.034348 6671.385254 116.070839 825683.75 120.08075 20896.289062 122.060402 4680.097656 123.091988 25728.712891 131.049515 5189.265625 132.080826 6771.880859 133.031815 3349606.5 135.091339 8003.755859 137.107346 7378.421875 140.106934 412605.40625 150.058289 8910105.0 160.074463 4262.047363 165.101974 8917.333984 170.096527 7140.494629 174.090591 8957.624023 186.112473 1703351.75 188.10907 531924.0 188.142456 36666.972656 189.111847 3840.306152 189.136841 4067.204102 193.096863 41704.113281 210.637741 10671.285156 216.104401 140251.171875 216.136826 5933.498535 232.910416 4162.634277 234.113083 435282.1875 234.150223 54429.632812 234.15918 47524.996094 234.184631 15164.847656 234.221146 13661.913086 234.988846 5593.850586 END IONS BEGIN IONS TITLE=CCMSLIB00016339522 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C6:1 (delta mass:96.0567) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) INCHIAUX=UAKVWGCNEQQUEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339522 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339522 SCANS=1117 52.974556 4674.20166 55.018539 475302.96875 56.921978 5497.139648 69.070435 68056.9375 70.249832 7761.450195 91.054359 51768.949219 93.070091 145905.5 95.048988 7291.478516 97.064896 1755638.75 103.054237 76359.140625 114.091202 55549.273438 121.064522 2501360.5 138.090744 314839.375 176.528564 6958.674805 234.147659 640535.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016339523 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C7:0 (delta mass:112.0886) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC(=O)NCCc1ccccc1 INCHI=InChI=1S/C15H23NO/c1-2-3-4-8-11-15(17)16-13-12-14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3,(H,16,17) INCHIAUX=ALMLWHIDDYXCIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339523 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339523 SCANS=1118 77.038887 2586.10083 79.054741 97889.4375 80.058403 4250.424805 81.033897 3427.335693 81.070396 464380.3125 82.073769 13583.25293 83.049706 15852.258789 83.086029 55309.085938 83.090866 2735.531982 84.089256 1615.858643 85.028755 1791.943359 85.065277 36956.589844 85.101654 88526.671875 86.104988 2355.051025 88.02227 1573.54541 91.054604 110970.539062 92.057877 2446.679443 93.070259 164575.84375 94.073708 3157.764893 95.049431 37665.71875 95.085892 585164.875 95.914787 1598.824829 96.089226 21784.009766 97.06517 98775.414062 97.10157 32119.253906 98.068604 3201.930664 98.975479 2347.654297 99.074226 2066.443604 99.080696 39977.070312 103.054756 9076.855469 105.070145 893410.625 106.066086 3656.632812 106.073425 81686.460938 107.049355 117758.15625 107.085724 133453.171875 108.053009 5938.089355 108.089012 5555.567871 109.065239 34969.089844 109.101379 224786.34375 109.201462 1303.981201 110.104744 8198.40332 111.080681 31970.841797 111.117058 8345.542969 113.096222 98737.007812 114.099838 5398.744629 116.985672 3352.409912 117.070267 12962.875 119.08564 150894.75 120.080666 2366.634033 120.089104 7823.894531 121.056175 3031.805664 121.064903 48294.355469 121.079269 1822.654419 121.08876 242517.875 121.101357 173008.046875 122.096512 719727.9375 123.044289 7629.651367 123.080612 45110.597656 123.099968 75430.671875 123.116806 102815.15625 124.120277 2598.469482 125.096085 14142.735352 127.111725 50549.039062 128.114899 1613.629761 129.069839 11475.101562 130.122604 13312.887695 131.08551 19166.740234 132.088821 1617.262451 133.064667 11633.886719 133.101089 192298.421875 134.096146 71975.6875 134.104858 10222.181641 134.996445 3473.767578 135.080215 17226.589844 135.116745 161490.140625 136.120529 11911.782227 136.931213 5702.625977 137.059799 2099.49707 137.096085 42093.675781 137.132309 115233.953125 138.136047 5277.297363 139.111374 11608.930664 141.127823 3060.659668 143.085419 5634.230469 145.100769 11987.213867 147.080429 7085.849609 147.116638 123524.726562 148.110809 15408.106445 148.121719 3183.845703 149.013092 4634.624023 149.059647 2137.064209 149.09584 5184.250977 149.132309 57793.117188 150.135818 2212.925781 151.111771 20413.113281 151.147995 110361.3125 152.151825 8233.856445 153.09082 3035.710205 153.126999 19856.697266 154.941452 15969.03418 155.143051 1684.061401 157.101013 14095.209961 159.08046 3085.98291 159.116867 9231.134766 161.095795 3123.717285 161.132263 122878.875 162.13562 6628.197754 163.111923 2964.698486 163.147644 12701.40332 165.127716 7996.374023 167.142242 1811.674072 170.913727 14947.338867 171.116577 15292.662109 172.952164 52514.84375 173.096039 5470.075684 173.132446 8619.021484 174.136246 2487.669922 175.112015 16224.696289 175.147903 66323.203125 176.151443 3445.680176 177.006714 3134.915771 177.091003 2722.567627 177.163803 8537.44043 177.957428 3328.139893 179.106812 5082.400391 179.143127 3284.786865 188.924393 37340.738281 189.043533 1506.816406 189.127792 11571.139648 189.163574 38691.054688 189.178833 2442.507324 190.158752 774007.8125 190.96257 15506.136719 191.106171 1659.20459 191.179306 19729.646484 193.121841 2046.032227 193.158661 2861.342041 193.929779 78619.195312 194.154022 3111.937256 194.931168 1909.293213 195.967987 32300.894531 199.112183 7549.124023 199.148087 8251.946289 211.940262 82616.726562 212.941681 2299.006348 213.977936 10994.581055 214.12236 2645.790039 214.623825 2013.738403 215.17984 8687.294922 216.182098 1596.435669 217.125229 10138.958984 217.194809 455165.5 218.198212 37182.09375 223.126343 2171.81543 233.190033 8623.751953 233.22641 5786.061523 234.18483 350580.53125 234.95575 2197.638672 235.111893 11522.749023 235.13237 23933.265625 235.171341 59027.578125 235.206009 424841.78125 236.126694 7084.083984 236.164108 237367.625 236.20755 47162.414062 END IONS BEGIN IONS TITLE=CCMSLIB00016339524 PEPMASS=236.126 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C4:0 (delta mass:70.0392) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,15)(H,16,17) INCHIAUX=POWFRKKVHBUFNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339524 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339524 SCANS=1119 54.926128 816.038025 55.054672 1119.942261 56.96521 16856.699219 57.918346 998.378235 58.065601 8742.124023 69.453461 948.398804 70.065865 899.810669 71.049438 4492.583496 72.080986 2242.517578 82.670303 992.171631 83.085587 1473.829224 84.019936 994.918457 84.080727 5237.872559 86.096451 6325.480957 88.427605 1103.152466 90.976662 1665.967651 91.054222 2201.344238 94.467697 899.456238 99.003014 8855.255859 104.070564 12559.142578 105.069817 12909.573242 107.085556 5227.694336 110.060715 1005.516968 111.434013 1012.203857 120.080765 87056.664062 121.083817 1381.854492 126.090935 1439.583252 131.048447 1242.150757 132.043564 1023.080933 133.064972 1238.936035 137.008301 1160.698853 149.060547 1310.693848 149.096802 1070.408691 159.107544 1165.056763 166.086212 46623.367188 167.08873 1460.814575 169.059464 1125.430908 178.122238 974.74762 178.80748 1224.522095 187.071045 2000.309082 189.021545 1905.53772 190.122986 4000.369141 195.039139 8095.283691 195.148254 1477.028198 207.032913 56890.894531 208.036377 27148.179688 209.164886 1604.900269 213.04982 1266.505981 218.044571 1241.918579 225.043335 32187.638672 226.046478 15935.537109 231.060791 46902.601562 232.062988 4172.369141 235.145782 1540.320557 236.125748 158445.46875 237.128571 10223.899414 254.07724 4154.178711 END IONS BEGIN IONS TITLE=CCMSLIB00016339525 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C4:0 (delta mass:70.0409) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,15)(H,16,17) INCHIAUX=POWFRKKVHBUFNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339525 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339525 SCANS=1120 56.956989 4186.533691 64.601593 4756.191895 71.049118 731818.3125 73.048073 3934.312988 74.096428 5208.040039 77.038826 7737.714844 91.054199 9390.0625 93.069557 5504.006348 102.366913 4610.812988 103.054016 45276.015625 107.049103 24467.720703 109.95871 5450.929199 112.99086 99308.632812 119.073204 5091.255371 120.080627 10451608.0 121.084267 36924.03125 131.001419 126351.445312 131.04895 161440.84375 148.075226 8649.051758 149.012238 52510.515625 149.059525 265628.53125 153.947876 7958.440918 154.01709 10967.983398 158.472015 4292.244141 166.086044 6067265.5 167.089371 23649.671875 171.959473 6427.77832 172.028122 5762.514648 190.122421 186100.53125 218.117279 10709.384766 235.169357 10554.886719 236.127823 24216.607422 END IONS BEGIN IONS TITLE=CCMSLIB00016339526 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C4:0 (delta mass:70.0415) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,15)(H,16,17) INCHIAUX=POWFRKKVHBUFNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339526 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339526 SCANS=1121 86.096458 3841.160645 91.054207 5949.358887 104.07058 114920.273438 105.069885 113441.625 108.044266 4627.477539 108.353767 794.204834 120.080727 64220.285156 132.080948 1209.886963 133.06488 5658.065918 149.059479 930.63739 159.065201 26264.351562 160.075424 1179.686768 161.047302 1168.888672 166.086334 34792.574219 170.052368 1109.648193 171.625 1139.41394 177.054428 1249.707397 181.890244 878.009705 190.122742 12375.796875 193.027725 6550.90918 202.033951 1859.637451 218.11763 4444.944336 230.04454 923.112671 236.10498 1519.177368 236.127319 7511.273926 236.168976 911.084167 END IONS BEGIN IONS TITLE=CCMSLIB00016339527 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C4:0 (delta mass:70.0415) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,15)(H,16,17) INCHIAUX=POWFRKKVHBUFNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339527 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339527 SCANS=1122 54.668114 19415.65625 66.034218 20614.386719 71.049416 2742173.75 71.118156 27982.123047 72.052483 21231.873047 72.081032 142254.109375 76.434288 18546.804688 77.038658 39511.808594 78.190063 20807.949219 79.054779 23801.433594 85.495071 18114.837891 90.157837 21354.490234 90.841568 25684.578125 90.846863 89394.914062 91.054382 128806.59375 93.069832 95193.5 103.054169 329631.6875 107.049179 149288.5 118.086571 23163.083984 120.080803 45034864.0 121.084175 1542344.0 131.049225 929701.5 132.052582 36481.546875 132.474182 20988.828125 148.076706 71957.023438 149.05983 956106.1875 150.063065 51561.429688 166.086334 24268422.0 167.089798 1112542.875 190.12262 1262959.625 191.12645 43482.453125 193.029556 24335.853516 218.118057 134789.828125 236.12796 261803.125 254.096313 23170.958984 END IONS BEGIN IONS TITLE=CCMSLIB00016339528 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C4:0 (delta mass:70.0415) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,15)(H,16,17) INCHIAUX=POWFRKKVHBUFNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339528 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339528 SCANS=1123 55.018471 1605.822021 55.054665 5264.296387 61.040054 6072.361816 67.054581 7868.957031 69.033432 1149.920776 69.070129 5419.587402 71.0494 22463.710938 71.085861 5252.946289 72.081024 70789.789062 79.054329 7273.165527 81.07003 11882.30957 83.049263 2205.713623 83.085762 1372.098022 85.064896 1600.965576 91.05423 40541.453125 92.057541 1287.75415 93.069878 10960.417969 95.049126 5661.82373 95.085655 11178.103516 97.064621 2645.386963 97.101158 1578.776123 98.98645 1640.606934 99.080505 2557.027832 103.054382 1689.404297 105.069855 11148.618164 107.049133 2005.997192 107.085541 12086.989258 109.064835 7488.831055 109.101227 24163.253906 110.104317 1031.639038 111.04393 1031.069946 111.080383 4422.58252 116.996933 2251.274902 117.069305 3326.991455 117.813766 1105.205444 118.086258 30268.095703 119.08532 11453.208984 120.080772 334288.03125 120.946556 1088.112061 121.064873 5440.530273 121.084236 12133.420898 121.100853 8087.218262 123.080437 4527.750977 125.095985 1651.854126 127.075523 1462.200928 129.069763 4767.699707 131.048965 5006.005859 131.085434 8142.672852 133.064987 7388.335938 133.100998 11190.632812 135.007889 2332.70166 135.080093 2706.700195 135.116867 6495.966797 137.059708 27810.208984 137.096298 6226.129883 138.062592 1736.773926 139.111572 4719.780762 140.115234 2650.639648 143.085709 1602.459351 145.101288 7363.272949 147.080063 6035.275391 147.117081 15915.652344 148.120422 1681.688965 149.059784 5220.659668 151.075699 9454.197266 151.111633 1204.214844 152.973663 6049.266113 153.127121 1469.750366 155.086273 1483.414673 155.106934 14654.716797 157.101517 5478.103516 159.019333 2320.285889 159.080444 1996.631592 159.116531 8600.543945 161.096573 2227.130859 161.132523 5169.546875 163.111374 1809.974731 166.086288 162946.234375 167.089523 7870.428223 170.984085 1684.604248 171.116714 9721.564453 173.095779 1638.393311 173.132706 6199.446777 175.040268 1386.27832 175.11264 8706.958984 175.148209 2537.339111 177.029495 5695.803223 177.091705 1491.604492 177.127731 4870.890137 179.070328 14257.713867 180.07486 1925.974731 183.116714 2289.915283 189.127518 10853.982422 189.164215 2766.231201 190.122223 25551.386719 191.126282 1351.51709 191.143387 2407.52124 193.122513 2130.45752 199.111481 1358.646118 199.148071 1548.529907 201.126968 7355.071289 202.033661 1543.779785 207.138611 5882.001953 217.12233 14938.37207 217.157959 2447.595947 218.12706 6419.655762 219.139114 1955.70459 235.132141 13265.066406 235.16922 7148.692383 236.129974 6603.259277 236.174301 6304.955078 237.147446 1434.828979 248.183121 1239.464478 253.168869 1101.763428 END IONS BEGIN IONS TITLE=CCMSLIB00016339529 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C4:0 (delta mass:70.0417) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,15)(H,16,17) INCHIAUX=POWFRKKVHBUFNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339529 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339529 SCANS=1124 50.249489 963.271545 55.054634 3373.532227 69.07016 3970.466797 70.065468 2458.754395 71.049423 4887.416504 71.08577 1021.258118 72.080933 4959.075684 79.054214 1237.937988 81.070129 1180.156616 83.085579 4029.809326 84.080841 8545.90918 86.096703 996.766174 91.054398 6615.021484 93.06945 1166.566895 95.085548 2527.019531 100.112038 160578.5 105.070007 5909.034668 107.048767 1448.408813 117.062981 685.535889 117.069786 34067.601562 120.080742 99794.984375 131.049042 1755.085693 131.085327 10625.712891 131.116409 1139.788574 138.054749 2481.349365 148.112076 1442.361328 149.059998 2083.305664 166.086288 41099.148438 173.132477 22049.226562 190.122681 4237.497559 212.637985 1579.593994 218.119232 1496.441772 218.15538 1102.266724 218.19046 1803.907471 236.127472 8202.646484 236.164124 21619.742188 236.20079 21352.416016 259.376556 1284.548462 END IONS BEGIN IONS TITLE=CCMSLIB00016339530 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C4:0 (delta mass:70.0417) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,15)(H,16,17) INCHIAUX=POWFRKKVHBUFNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339530 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339530 SCANS=1125 75.819 3283.148682 77.039192 22169.591797 79.054771 55271.636719 80.050438 3903.490723 81.033981 38820.828125 81.070389 90854.945312 83.049576 23296.212891 83.086281 29038.064453 84.044685 3970.232178 84.081177 23236.277344 84.959961 4246.27832 85.028625 7917.313477 85.065155 15241.210938 86.096863 53741.871094 87.044601 7365.594727 90.846725 10912.19043 91.05452 75320.65625 92.057991 6505.436035 93.070282 100973.382812 94.065651 3579.313232 94.073708 4924.881348 95.049492 222478.171875 95.086006 67805.15625 96.052376 5950.187012 97.02874 35743.988281 97.065262 24849.740234 97.101448 14273.558594 98.097031 4973.266602 99.044518 6458.979492 99.080597 15233.488281 100.112617 6820.041992 103.054535 137323.046875 104.057587 14209.558594 104.071167 21930.085938 105.07016 83049.96875 106.073776 5612.713867 107.0494 90602.648438 107.085762 58119.59375 109.028702 8598.491211 109.064865 52845.945312 109.101616 33775.0625 110.060242 4667.732422 111.044144 8178.876953 111.080536 17031.601562 113.096298 4268.137695 117.070084 30579.220703 118.073586 4080.14502 119.085663 40462.207031 120.080902 12488659.0 121.028732 4335.757812 121.065926 57496.777344 121.084229 1294633.5 121.101479 44603.148438 122.059341 5661.915039 122.087044 21906.710938 122.095848 5703.496094 122.104004 3779.945801 123.044479 58727.828125 123.080391 29686.443359 123.091499 13852.978516 123.11692 7620.876465 125.023071 27852.748047 125.059517 5167.875488 125.095863 7955.956543 127.075485 7455.640137 129.069839 15622.21582 131.049088 250239.703125 131.085541 59718.6875 132.052521 22653.607422 133.065018 30790.603516 133.100906 32966.03125 135.04393 16185.748047 135.080246 52498.128906 135.11647 22222.572266 137.045715 3947.780273 137.059586 14792.041992 137.096115 15884.128906 138.05426 20646.201172 139.075195 7225.84082 139.086304 5152.543457 143.085556 5983.103027 145.064957 5212.549805 145.100937 59163.386719 147.080261 15112.527344 147.116653 17594.816406 148.075516 22103.175781 149.059601 270440.25 149.0961 86787.679688 149.132568 7586.620117 150.063446 26058.509766 151.075516 7838.531738 151.111786 7418.456055 153.127686 4386.852051 154.049271 4609.79834 155.085464 20427.642578 157.086304 7249.927246 157.100906 19462.103516 159.080704 15530.96582 159.116699 28418.207031 161.095917 21407.005859 163.075287 5641.625977 163.111786 37756.519531 165.091141 6816.771973 166.086121 7090279.5 167.089554 880015.875 168.091949 35069.828125 171.115799 5017.108398 173.060059 3453.012695 173.095963 38307.449219 173.132584 44625.894531 174.09079 6221.57666 175.11203 6771.812012 175.148453 4130.310059 177.090759 14332.874023 177.126862 49890.3125 178.122208 8599.771484 179.106003 6045.508789 180.101364 7425.612793 181.085388 4987.757812 182.12883 4497.979492 183.116806 22114.650391 184.373383 3811.226807 189.12767 7652.619141 189.163757 4297.017578 190.037949 3797.770508 190.12236 423701.125 191.022919 4393.38623 191.106583 96021.75 191.125839 77720.945312 191.142548 21231.486328 191.157043 24989.765625 192.13707 6681.287598 193.121582 3900.676514 195.100082 5620.26709 201.091125 3727.438721 201.126511 34027.027344 202.086792 14381.327148 209.117264 60405.0625 209.164734 8603.050781 213.097733 4585.541992 215.061646 4403.677734 215.080902 33565.882812 217.121994 6644.235352 217.158661 6167.022949 218.117569 57148.203125 218.154129 19242.492188 219.101303 54729.089844 219.152435 92049.09375 220.135498 5731.375488 220.169281 49728.050781 228.518188 3417.3125 235.094177 5180.949219 235.131531 13746.380859 235.169342 18395.986328 236.03653 5989.649414 236.106567 15243.320312 236.12677 286771.96875 236.145401 13902.979492 236.164719 65657.945312 236.197906 4504.275879 237.109467 298942.125 237.150513 78508.46875 237.160095 101222.242188 237.195251 67625.429688 238.11145 21701.505859 238.140198 34874.328125 238.179199 5055.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016339531 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C4:0 (delta mass:70.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,15)(H,16,17) INCHIAUX=POWFRKKVHBUFNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339531 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339531 SCANS=1126 55.054798 8354.085938 55.934895 1884.821655 56.965252 79084.179688 57.034061 1362.852661 57.070446 2876.883789 67.054535 3181.636475 67.779457 1154.117188 69.033913 1273.389282 69.070145 7955.883301 70.065491 12449.535156 71.049408 105862.390625 72.081184 2326.492188 74.096619 1516.915527 77.946114 1105.901123 79.054443 8277.47168 80.688652 1356.751953 81.03376 5247.890625 81.070015 11285.783203 82.065308 1228.156494 83.049309 3318.496094 83.085594 6178.837891 84.081039 5785.728516 84.959877 3237.525879 86.096596 7687.997559 87.044022 2816.890137 90.846504 3069.90625 91.054169 17925.757812 93.069847 15018.038086 93.36953 1225.885864 94.029121 2056.297363 95.049011 6376.57373 95.085587 11458.977539 97.06469 2542.187744 97.991486 1478.423706 99.00338 9909.268555 103.054077 19468.75 105.069954 11705.192383 107.049103 13283.270508 107.085411 15937.244141 109.064987 2196.831543 109.101234 8916.22168 110.059959 1987.861938 111.043747 1531.437622 111.080605 1339.515747 119.085533 7938.497559 120.080818 2061519.0 121.065323 2996.056641 121.084259 70136.054688 121.10141 6148.231934 122.0606 1701.463501 123.080544 2052.23877 123.11718 1864.38916 126.09082 2873.369385 129.10199 2246.111572 130.064819 1735.188477 131.049194 38054.820312 131.085953 1433.472046 133.101303 9530.227539 135.080368 1647.23877 135.116547 5185.024414 136.111618 1594.056519 137.059875 2565.529785 137.096161 2298.03833 141.056381 1368.016357 143.085403 2866.699951 145.424774 1369.727417 147.117035 1975.985352 148.075638 56339.964844 148.11174 5322.062988 149.05986 42815.019531 151.074539 1441.113403 153.139236 1589.553101 155.002365 1520.917969 157.101273 2579.705078 157.12233 7776.185547 159.117096 1383.419067 159.888504 1465.143799 161.059616 1777.485107 161.096313 2235.99707 161.133484 1542.893433 163.074615 2230.751709 166.086349 1006038.75 167.089874 39737.433594 168.974503 2605.412842 171.032837 10483.174805 173.012741 1565.809204 173.132339 1605.424194 175.148178 1876.237671 176.106232 2081.285156 177.053009 2010.653442 177.128082 1796.270142 179.10643 2949.453369 183.910538 1639.678589 184.093048 2204.616455 184.969437 5474.506348 187.071091 6747.587891 189.022491 11719.186523 189.043396 29794.652344 189.068817 2093.303223 189.088257 1872.709229 189.164383 3236.619629 190.046219 1252.960083 190.086594 2268.008057 190.122543 49148.339844 191.020782 1343.541016 191.142792 2762.765625 191.570343 2720.22876 192.071472 1560.516602 193.026917 2083.897949 193.052536 2531.967773 194.117569 7551.239746 194.953949 1450.702759 195.067612 1509.9646 195.149338 9747.963867 197.099991 2219.59082 200.573532 2118.33374 204.07782 1988.917969 207.033081 175594.890625 207.053406 10868.249023 207.114227 1474.57959 208.036301 64745.242188 208.054092 2778.651855 209.164764 3045.564209 212.071655 1801.78125 212.964752 17982.810547 213.081375 5710.01123 213.923203 6413.966797 217.122101 3083.199463 218.081665 2441.327637 218.118698 3104.083252 219.13826 3052.919922 225.043488 79510.5625 225.089386 2389.574463 226.047089 30198.75 230.048233 2836.426758 230.069214 2540.010498 231.060898 62942.476562 232.064499 2584.682373 235.131561 3229.846436 235.166031 9409.701172 236.089188 9286.137695 236.126343 25087.470703 236.165131 4956.178711 236.2005 8603.600586 237.055145 1825.199341 237.145981 16280.375977 244.651367 3209.255615 254.076508 2436.748291 END IONS BEGIN IONS TITLE=CCMSLIB00016339532 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C4:0 (delta mass:70.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,15)(H,16,17) INCHIAUX=POWFRKKVHBUFNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339532 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339532 SCANS=1127 57.070683 2068.822754 61.828827 844.888611 67.054916 1228.298828 67.218124 759.149719 69.07058 1735.647827 71.049324 16654.03125 72.081352 3096.900146 72.937904 995.543274 79.055092 1252.259644 81.070633 1891.175171 81.26622 931.641968 84.081573 1019.358765 85.065254 881.925598 86.097031 859.013367 91.054802 2113.095459 93.070938 4632.344727 95.086624 4012.96582 97.065796 932.698181 103.055099 1467.400269 105.070541 2014.899414 107.050011 3104.295654 107.086159 1144.578613 107.556938 869.28241 109.065804 1515.435547 109.102036 1720.18396 113.956581 1400.30481 113.963722 23145.748047 114.965935 6480.596191 115.964134 44093.183594 119.086655 1844.710815 120.080849 230650.921875 121.06646 4595.208008 121.084183 22499.800781 121.102661 3750.924316 126.056442 1952.300049 131.05127 4273.391602 131.086761 1705.438599 131.974472 13945.360352 132.976868 4178.337402 133.102432 1547.620239 133.974716 18531.5625 135.08226 6744.46582 135.118439 1230.662109 147.082169 962.469849 147.117249 1241.036987 149.061722 4181.010742 149.133621 882.989441 157.102737 1736.214355 159.119064 4563.257324 161.076416 882.376404 163.078201 1213.826538 166.086182 128616.085938 167.090012 13783.875 171.117737 1181.26123 173.134033 1703.267212 175.85321 922.415771 177.129059 1701.86792 179.10791 2601.29541 183.11937 1547.017456 189.129913 1183.089478 190.125885 7354.543945 191.128036 1027.101074 191.144714 1377.022827 201.129791 1636.998291 212.934372 1567.194336 213.933502 6330.316406 219.14151 5997.507812 231.944946 1842.965576 235.168823 6395.377441 236.132019 4136.912598 236.173676 2092.092041 237.129761 1589.095215 237.167191 3983.623291 END IONS BEGIN IONS TITLE=CCMSLIB00016339533 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C4:0 (delta mass:70.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,15)(H,16,17) INCHIAUX=POWFRKKVHBUFNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339533 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339533 SCANS=1128 77.03981 2999.732422 81.278511 3638.865967 83.050201 8137.014648 85.331093 2650.02124 85.734047 2892.4104 85.738747 3917.736084 91.054832 31327.855469 91.059517 2462.474121 93.070755 10456.238281 95.049995 8665.415039 98.060356 30890.943359 103.054527 43174.425781 103.957024 3107.195068 104.071289 16350.90918 105.034271 9570.626953 105.070503 12722.941406 109.959183 18784.630859 110.097076 7779.601074 112.112595 6337.812012 118.087112 5637.933105 120.081039 4464086.5 121.065002 94019.382812 122.096672 3432.894531 124.186531 2741.893066 131.049133 56238.019531 135.080246 5539.867188 136.052628 22297.275391 139.122971 115902.335938 142.122711 24706.847656 147.555222 3197.596436 148.075684 10567.0625 149.084732 3422.297852 149.1073 13958.720703 152.057678 11385.996094 153.948196 11019.624023 160.520813 3070.224121 163.075317 108253.65625 166.086533 16729.242188 167.117844 29620.800781 169.057449 3442.971924 171.958847 8194.570312 175.550247 24362.822266 176.050949 9677.505859 176.107086 744945.8125 180.101959 1564830.875 190.122818 14657.094727 191.153534 3917.184082 193.085297 3974.459229 195.11293 1173446.5 196.336029 2676.633545 204.101379 87628.96875 204.116196 3329.262451 208.144012 5095.394531 218.116379 11700.353516 236.090958 4983.259277 236.125244 117979.960938 236.169083 3979.874512 END IONS BEGIN IONS TITLE=CCMSLIB00016339534 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C4:0 (delta mass:70.0419) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,15)(H,16,17) INCHIAUX=POWFRKKVHBUFNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339534 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339534 SCANS=1129 54.924725 555.0448 55.018406 1438.32605 55.054779 3976.48584 57.033997 3598.431885 57.070358 1431.511108 58.065578 1679.775269 59.049713 779.868408 63.300453 711.640747 67.054604 9071.744141 69.033859 1352.564453 69.070236 6562.672363 70.065445 923.908325 71.0495 21878.847656 71.085907 1332.037109 72.052917 903.966125 72.081177 4775.617676 74.060402 697.918945 79.054436 5763.51123 81.033691 1432.034302 81.070122 26805.076172 82.073425 999.270203 83.049377 4565.791992 83.085762 4469.909668 84.08094 4449.263672 85.028496 1360.922363 85.064926 5485.240723 87.044151 771.06012 89.042107 3367.637939 91.035866 632.353577 91.054329 6089.970215 92.057594 923.270996 93.070061 16168.771484 94.073425 1142.335571 95.04924 4267.90918 95.0606 1102.839722 95.085632 21631.841797 95.08844 1323.947144 97.065109 5422.522461 98.06028 926.26123 99.044243 3475.438477 99.080536 3016.558838 99.298035 667.905151 101.059982 895.69281 101.203323 705.459656 103.054474 3164.288574 104.070946 1216.650269 105.070137 14034.204102 106.073486 1725.628662 107.049355 4127.820312 107.08577 12500.717773 108.044357 771.251587 108.089027 810.191162 109.065056 10307.362305 109.101486 11624.137695 110.068336 762.216919 111.044449 729.391113 111.080681 6631.999512 111.117172 671.063477 113.060059 2940.02417 113.960915 751.402893 115.421455 657.274841 117.070244 5499.435547 119.085938 9570.435547 120.081177 355953.21875 121.065193 10675.138672 121.084488 31548.511719 121.101486 12764.344727 122.060318 1150.232178 123.044418 942.265991 123.080826 9582.329102 123.117218 5127.1875 124.076477 853.906433 125.096397 1153.762207 125.964653 1653.471558 126.055428 3432.033936 127.075935 5926.709961 129.070251 1414.625488 131.049683 6428.048828 131.086166 11205.868164 131.101501 736.567932 132.081223 655.733704 133.065247 1551.732666 133.101669 9635.847656 134.096848 1281.622192 134.104935 969.01355 135.080978 5614.396973 135.117432 7735.217285 136.076721 842.061401 137.06044 4233.323242 137.096664 849.637451 137.133057 3673.620117 138.055573 4632.004395 139.076004 6256.670898 143.086136 1172.755249 144.065872 1044.802368 145.0289 1417.429443 145.065216 1258.555664 145.1017 5351.968262 147.044678 861.490356 147.117294 4927.396973 148.076202 977.902832 148.11261 797.716187 149.060089 7510.083008 149.0961 5606.149902 149.132843 4638.97168 149.961731 1046.858398 151.0755 1279.966064 152.070007 903.343933 153.091522 1499.773926 155.085861 1613.081055 157.101761 4973.342285 159.065292 25678.488281 159.080048 2261.354004 159.11705 13949.586914 160.12056 892.587891 161.096817 926.324463 161.132935 5458.267578 162.091568 3830.417236 163.075562 3578.833984 163.111877 5081.176758 163.148209 3567.865234 166.086594 190406.796875 167.070679 842.325256 167.083252 1301.212769 167.089783 16433.041016 171.117188 1490.624878 172.12027 933.091797 172.977844 7210.07666 173.096481 3518.704834 173.13295 15532.286133 174.135727 1141.644531 175.070465 901.914307 175.112274 3711.994873 175.148529 4060.026123 176.115555 1096.762207 176.144287 958.517822 176.152084 1369.224243 177.048599 835.165039 177.055161 7916.583984 177.091873 3535.575684 177.127899 8550.536133 178.122589 809.126953 180.102219 1351.367065 181.086456 842.231812 182.064194 3383.946533 183.117218 5613.166992 186.076767 837.478149 189.128113 3467.446289 190.123199 11871.360352 190.988815 1369.100952 191.107376 1339.270264 191.118454 9338.979492 191.12674 1574.06543 191.143326 8284.548828 192.103104 1104.79541 194.118423 3901.273438 195.066177 921.646301 195.088364 2721.693604 195.102371 1054.245972 195.138794 970.019714 201.128204 13684.77832 201.164825 1001.823242 217.122421 761.527039 217.158981 4606.901855 218.081192 958.367554 218.117645 1327.285156 219.065094 919.951111 219.101715 1084.407593 219.138229 26175.074219 219.174332 1365.079468 219.210403 805.695801 220.042892 1384.40625 220.142426 1038.325806 235.133575 1369.599609 235.169983 5033.043945 235.217026 954.562256 236.092194 1470.72583 236.127884 4883.463379 236.16362 5324.987793 236.173813 2791.444336 236.201157 6865.228516 237.112823 840.562561 237.123688 3957.958008 237.148865 24350.080078 237.160034 2235.462646 237.184906 4377.010254 237.195618 1516.601929 238.053177 3015.498291 238.107819 1738.002686 238.12674 998.671753 238.159943 4092.640625 247.27092 687.138672 END IONS BEGIN IONS TITLE=CCMSLIB00016339535 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C4:0 (delta mass:70.042) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,15)(H,16,17) INCHIAUX=POWFRKKVHBUFNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339535 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339535 SCANS=1130 52.004875 1676.483765 54.116627 1807.120728 55.055149 4822.589355 57.034359 2293.749023 57.070824 9716.300781 59.01738 1552.428955 59.050144 1850.981201 59.360874 1697.467896 61.011532 12398.983398 63.568523 1650.470825 67.055008 8105.240723 69.070663 9242.725586 71.046341 2826.489258 71.050064 69692.007812 72.081688 65470.605469 77.03949 2296.865967 79.055061 11973.170898 81.070656 20437.494141 83.049919 8371.862305 83.086113 3795.601562 85.065529 3448.340088 85.834793 2181.677002 89.808388 1823.811279 91.054886 44015.511719 93.07061 27169.3125 95.049652 7778.432617 95.086212 30473.25 97.065636 8306.314453 97.101959 3147.503906 99.081406 2365.936035 101.060326 4631.193359 103.05481 11255.392578 105.070427 9953.571289 106.073853 2538.944336 107.049881 9972.185547 107.086136 24121.894531 108.089439 3071.782959 109.065811 4491.908203 109.101868 10801.265625 110.10453 3461.482422 111.044312 4883.04834 111.08065 3233.460205 113.060127 10198.254883 117.070656 4698.770508 118.086815 25406.380859 119.086128 18635.292969 120.042702 9077.570312 120.081268 1127895.25 120.114868 13899.435547 121.065048 7962.237793 121.084457 11077.804688 121.094131 2247.258057 121.10144 20810.964844 122.105209 3738.256104 123.042236 28567.205078 123.081017 20646.603516 123.117294 8073.852051 125.060493 2618.628174 125.096458 10269.594727 127.111763 2317.479492 131.049606 16298.441406 131.086182 4504.282227 133.065369 2695.930908 133.101883 14943.34375 134.104828 4044.671631 135.081039 8764.126953 135.117172 11165.951172 137.096054 12907.742188 138.100189 2073.352051 139.075912 3094.33667 143.086121 3644.137939 145.101456 8010.196777 146.581573 2017.584473 147.117447 11157.455078 148.075317 2795.636475 149.060287 37945.71875 149.096313 3337.724365 149.132492 4941.908203 149.58638 2000.845215 151.112427 2480.236084 153.091583 4249.265137 154.096054 2446.448242 157.101883 7974.616699 158.104675 2284.803955 159.08165 3014.977783 159.11734 10608.481445 161.096817 10139.064453 161.133148 3917.450684 162.136124 3573.023926 163.148346 2388.884521 166.0867 577273.8125 167.090485 4483.237793 172.120117 3510.680908 173.097488 3230.362793 173.118378 2632.329834 173.133072 12796.554688 174.13678 2706.220215 175.07608 2152.502197 175.112152 3974.579834 175.148392 17850.632812 176.152176 4679.266602 177.055084 9951.180664 177.091599 8087.960449 177.127518 8055.381348 177.164597 3588.176758 178.167908 3121.070557 179.070435 2813.612549 179.107285 19498.853516 180.110306 4607.98584 183.118469 2836.923584 189.127823 7414.404785 189.163895 3923.179688 190.085938 2281.383057 190.121857 22933.341797 190.167801 4112.820801 191.106354 2280.387207 191.143265 4358.819824 193.159515 19224.203125 195.139603 2079.160156 199.149338 4849.437988 200.114639 2183.722656 200.151428 3512.668457 201.127792 2492.235596 201.163864 3443.969971 208.043228 3485.376953 217.121826 2358.221191 217.159805 8521.057617 217.195404 4710.370117 218.124359 3280.981934 218.162552 2744.882812 218.198776 3568.730713 219.138809 10186.416016 219.174438 2689.364258 235.132874 3678.291016 235.170395 26927.076172 235.206696 8193.823242 236.037521 8040.003418 236.13179 13665.243164 236.174088 28336.048828 236.208649 4446.758789 237.110275 13522.540039 237.149231 9441.280273 END IONS BEGIN IONS TITLE=CCMSLIB00016339536 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C4:0 (delta mass:70.0423) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,15)(H,16,17) INCHIAUX=POWFRKKVHBUFNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339536 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339536 SCANS=1131 54.427631 1519.330322 62.255222 2031.352051 62.650356 1590.429932 67.823311 1908.824707 71.049545 12775.158203 82.07634 1859.941162 85.769363 2153.781738 85.829834 1751.243042 91.888123 4870.965332 103.054527 2486.298096 108.331444 1773.711914 120.081009 315242.90625 131.049591 5766.604492 131.133179 1736.2854 149.060165 3323.516846 164.430954 2282.131104 166.086624 168198.765625 166.101196 3658.413574 177.051636 2079.907959 190.122986 8014.560059 190.159485 2116.198486 194.990051 10098.926758 195.113525 2142.834961 236.127579 2342.551758 END IONS BEGIN IONS TITLE=CCMSLIB00016339537 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C4:0 (delta mass:70.0423) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,15)(H,16,17) INCHIAUX=POWFRKKVHBUFNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339537 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339537 SCANS=1132 71.049522 24124.335938 71.952324 3179.320068 72.081123 1088.682007 72.926453 1354.557495 77.481308 1034.019897 78.88958 1184.260742 79.054573 2149.664795 81.070251 3391.502441 83.086082 1414.869141 86.096169 1767.880737 90.844154 1752.627441 91.054314 3110.137939 91.864891 1759.489014 93.069977 3692.156006 94.065216 4005.0 95.049088 1968.498291 95.085976 1898.189941 97.064552 2038.803101 98.060303 1374.766968 103.054237 14932.939453 105.069817 2046.695679 106.06559 1593.203247 107.048958 6200.888184 107.073586 1791.960083 108.080986 2067.450684 110.060211 2093.968994 120.080948 711002.0625 123.080299 1694.357788 124.076904 1763.95105 126.091026 2632.095947 131.049286 14809.561523 132.080597 2518.825928 133.064911 3139.773438 135.044296 1385.146484 136.07576 1300.43396 138.015656 3042.191895 143.006744 3178.317383 147.021179 1830.02002 148.075882 21714.017578 149.060028 11405.707031 152.012482 6802.644043 152.071426 1748.18042 153.061188 1450.967651 156.501495 1583.994751 158.060257 1402.828857 161.017914 27349.226562 162.067657 3900.877686 162.091354 3634.457275 163.520645 3657.767578 166.01535 2531.452637 166.086517 294157.34375 167.059265 1914.470337 170.023224 74579.578125 170.118362 6369.240723 172.525833 33315.144531 174.067764 14630.633789 176.069717 1431.691772 177.078339 4311.205078 179.028656 13328.723633 179.106827 1356.744873 181.531204 97352.460938 182.049316 2271.668701 182.080917 1794.225952 183.045029 3316.881348 183.073059 16501.958984 183.5746 4888.728516 184.033966 18832.818359 185.574936 3558.061279 188.065125 5997.98584 188.566345 2019.852905 189.043823 2445.67749 190.047516 2338.216309 190.080582 6679.701172 190.122589 20011.492188 190.53653 8350.083008 192.077469 1548.130493 192.101913 4769.164062 192.17543 1798.807495 193.039337 19639.824219 194.052353 1418.566284 194.5811 3538.658691 195.541122 2987.607422 197.070663 15066.676758 197.572998 3164.461182 199.085754 3267.874023 199.573181 2046.934082 200.060394 11794.713867 204.546997 2622.384033 206.076523 5182.039062 208.577744 2349.845947 210.043686 6155.70752 211.039749 1973.691528 213.08194 6140.853027 213.584213 1959.590332 218.070465 4320.768555 218.10231 2524.483887 218.119522 2272.864746 228.042023 7084.08252 228.059937 1714.955933 235.167786 1298.68396 236.089935 7721.180176 236.127945 25106.882812 236.164474 6509.853516 236.19986 9362.222656 238.040085 2420.768066 256.048859 1348.381836 END IONS BEGIN IONS TITLE=CCMSLIB00016339538 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C11:4 (delta mass:160.092) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC=CC=CC=CC=CC(=O)NCC(=O)O INCHI=InChI=1S/C13H17NO3/c1-2-3-4-5-6-7-8-9-10-12(15)14-11-13(16)17/h3-10H,2,11H2,1H3,(H,14,15)(H,16,17) INCHIAUX=XWQKADIJXUPYLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339538 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339538 SCANS=1133 51.429527 737.527344 52.483532 775.856873 55.054829 1106.788208 61.040119 1427.344238 64.453941 960.946289 64.975922 793.8078 69.070129 892.896179 76.021912 9170.416992 76.039536 461970.46875 77.005768 65406.625 77.036339 1210.534058 77.0429 12413.413086 78.008873 950.98999 78.043846 2232.828369 78.32164 876.811279 79.934593 899.327148 84.142136 943.156372 91.054214 322846.0 92.057487 35268.761719 93.024361 1274.240479 93.060875 1721.595703 94.032082 78667.179688 95.035461 1463.540161 97.100739 1209.441772 101.059418 960.664001 106.018044 879.12262 120.081017 8675.364258 125.095779 1288.309814 128.106781 2060.300293 128.876541 874.169128 129.110321 4310.180176 134.781448 988.964539 136.111984 1606.969482 148.075607 4645.797852 176.070831 7800.205566 181.530106 1090.406128 194.080978 112907.1875 195.084915 24557.847656 196.094818 15520.165039 218.120026 1266.300049 236.130234 10585.419922 236.165848 2348.293457 237.074234 1562.898438 237.162338 1840.407837 END IONS BEGIN IONS TITLE=CCMSLIB00016339539 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C6:0 (delta mass:98.073) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C14H21NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h6-9,16H,2-5,10-11H2,1H3,(H,15,17) INCHIAUX=OOAYUBIIDJANMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339539 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339539 SCANS=1134 50.309448 707.715942 55.018215 1018.705811 55.05484 3770.081299 56.96529 913.906921 57.033833 931.295715 57.070351 3745.180664 58.065571 1052.07605 67.054512 7461.84375 69.070274 7582.094238 71.049255 3787.774414 71.085785 4977.248047 72.081085 2021.55542 79.054375 5104.11084 81.0336 7669.790527 81.065598 1919.156616 81.069984 30212.472656 81.947655 855.77124 82.073128 1079.686768 83.049438 6531.663086 83.085663 2112.402344 85.06498 1175.725586 85.165833 821.92334 85.648636 789.1474 86.096558 8502.855469 91.054222 6433.005859 93.069847 13691.618164 95.049179 8515.927734 95.085442 13149.651367 99.044014 1420.241455 99.080315 4895.628906 103.05423 2249.880615 105.033508 60357.707031 105.069695 9205.554688 106.036812 5061.307129 107.049004 1630.123169 107.08548 10018.40332 109.06456 6964.494141 109.101166 10479.910156 111.044083 8818.974609 111.080727 1825.113647 117.069534 1126.447998 119.085503 5878.355469 121.064758 232920.71875 121.101021 6603.689941 122.059868 1460.019775 122.0681 21449.986328 122.096413 4874.091797 123.043877 8435.963867 123.080276 1368.224243 123.116661 4637.249512 125.096024 1752.61731 128.614288 1025.067993 131.085678 4544.686523 133.101059 6139.581055 134.059692 905.063599 135.080368 1941.38623 135.116577 4804.125 136.052231 3679.337158 137.05957 1548.792236 137.096115 1065.518311 138.091278 80601.328125 139.094376 7220.836914 142.122299 3775.94043 143.085815 1360.056885 145.1008 3821.494141 147.080872 1238.671509 147.11705 5331.296875 148.11171 12311.59082 149.060135 1668.258545 149.096375 1728.778442 149.116623 1604.8125 149.132767 1785.602905 151.074921 1193.876709 151.111618 1333.558716 154.941849 1577.584106 155.986496 1164.395996 157.10173 1879.072632 159.116837 7445.319336 161.096024 4570.439941 161.13298 4990.195801 162.0914 5800.999023 163.039062 5444.256836 163.111877 1828.604004 164.070847 1176.700684 171.031601 1401.307739 171.116852 1049.061523 172.952194 5029.48584 173.060547 1102.796143 173.132431 2020.20105 175.111755 1217.895996 175.148056 3692.591064 176.107025 5880.423828 177.054626 5614.480957 177.127731 2004.741699 177.163742 1336.614014 179.1064 4917.84668 186.04689 1060.804565 189.044159 3756.084961 189.163727 3749.114746 190.086395 4687.86084 190.122269 21233.517578 190.962692 1184.633301 191.126343 1298.803223 191.155197 1634.251221 192.138458 5698.068359 201.163132 3842.358398 209.199783 1159.537354 218.117569 12629.916992 219.119919 1125.31543 219.149658 7770.583496 219.174927 4900.008301 235.096603 1024.319092 235.132706 4644.654297 235.168335 12446.189453 235.217667 6993.726074 236.093094 1169.936401 236.127014 18368.287109 236.163544 26274.613281 236.199707 1630.628906 237.076218 1493.733521 237.110168 5127.676758 237.144623 10207.760742 END IONS BEGIN IONS TITLE=CCMSLIB00016339540 PEPMASS=236.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C6:0 (delta mass:98.0732) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C14H21NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h6-9,16H,2-5,10-11H2,1H3,(H,15,17) INCHIAUX=OOAYUBIIDJANMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339540 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339540 SCANS=1135 77.038719 42870.25 79.054855 73935.304688 80.049973 11155.449219 81.03389 79680.382812 81.066162 8524.735352 81.070404 150186.734375 83.049515 40490.292969 83.086037 11674.102539 84.045288 10713.294922 85.028809 5814.025879 85.065376 14282.205078 86.097145 13917.723633 87.044479 8019.619141 87.421463 5518.650391 91.054657 285077.625 92.058167 12846.853516 93.045586 6201.338379 93.070297 580627.0 94.073654 38276.550781 95.0495 169930.796875 95.08596 145545.78125 95.890671 5848.904297 96.044739 7993.391113 97.064995 31323.138672 97.101646 7823.156738 98.975433 12638.331055 99.044388 10924.852539 99.080803 656232.0 100.076729 10090.580078 100.084099 50448.105469 103.054428 241494.09375 104.057693 13833.619141 105.034073 11234.71875 105.045296 23164.097656 105.070396 57683.707031 107.005447 7545.348145 107.049187 63937.363281 107.085594 76440.140625 108.044594 24309.566406 109.065002 102370.3125 109.101486 86104.914062 111.044273 44314.808594 111.08007 12590.983398 113.059853 7388.040039 116.09948 11448.951172 116.107201 166094.015625 116.1147 8901.966797 117.069908 28975.279297 117.110771 8988.625977 118.074074 6073.907227 119.048927 9143.134766 119.085854 59637.585938 121.064919 22640456.0 122.068161 2423914.75 123.044304 27496.054688 123.070457 58796.316406 123.08049 35844.570312 123.117096 13276.183594 125.023491 8778.03418 125.059654 15358.03418 125.096176 14050.113281 129.069183 8567.835938 131.085251 70105.023438 133.064819 26018.052734 133.100876 44540.660156 135.043549 8417.911133 135.080399 37268.515625 135.116379 41848.089844 136.075409 23864.947266 136.11116 8840.410156 137.059708 12973.126953 137.096024 36212.945312 138.091263 7275209.0 139.094635 781569.3125 140.097397 10344.456055 141.069305 6583.507324 142.122833 47555.699219 145.06424 7297.879395 145.100815 30590.394531 147.116959 24547.662109 149.060028 6870.25293 149.095963 26888.335938 149.131805 24984.453125 151.075897 7539.943359 151.111115 8970.000977 153.0905 24860.123047 157.100281 10314.220703 159.081375 7059.416504 159.116669 30820.908203 161.132385 25434.236328 163.111694 35959.164062 163.148026 12269.429688 165.138626 9055.881836 166.086258 7187.283691 173.132538 53247.671875 174.126785 13625.900391 177.128036 21784.128906 179.142975 31615.367188 181.15802 7887.995605 182.117203 10251.243164 183.117065 12206.923828 190.158844 9281.87793 191.106628 11258.088867 191.142517 40903.992188 192.137421 43860.09375 196.133652 6850.472656 201.127289 40068.460938 202.121933 7533.291992 208.169968 37795.339844 209.154053 8015.429199 215.023651 6908.635742 218.126282 9785.125 219.13475 58093.597656 219.170486 11967.696289 219.187164 7018.78418 220.132919 83663.289062 235.132568 12372.369141 235.169205 12121.569336 235.216675 69473.765625 236.164337 2354812.25 236.197601 121733.039062 237.108002 51362.367188 237.145889 1579627.75 237.167465 432218.96875 237.196671 38036.925781 238.148712 126839.523438 238.172241 20820.867188 238.216263 8040.260254 END IONS BEGIN IONS TITLE=CCMSLIB00016339541 PEPMASS=236.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C6:0 (delta mass:98.0733) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C14H21NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h6-9,16H,2-5,10-11H2,1H3,(H,15,17) INCHIAUX=OOAYUBIIDJANMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339541 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339541 SCANS=1136 55.054852 944.68335 71.085762 2019.141235 78.516678 1050.329102 79.054329 1194.747681 80.049622 1161.000488 81.07003 11635.4375 83.658234 805.199829 86.096443 2588.724121 91.05455 2070.075928 93.069862 3500.501465 95.085449 1827.459106 99.080124 2107.352295 105.033623 12241.666992 107.085632 1531.865112 109.076225 1514.54187 120.080818 1914.709106 121.064804 142080.546875 122.162697 1109.368652 129.995636 4833.158691 134.060577 1793.869507 138.09137 40322.292969 151.039032 9323.697266 155.874435 1030.567993 177.139191 1369.399536 190.122742 4552.504395 190.158981 3019.912354 191.154099 1822.963501 192.139587 996.386902 192.175079 4092.264404 218.118088 3023.310791 218.155243 9875.939453 218.186005 1261.96167 219.149902 2433.441406 227.301971 1201.789307 236.037399 2307.906982 236.107239 1531.341064 236.125427 6756.430176 236.142776 1097.862671 236.162964 33335.550781 236.202164 17969.126953 236.219803 7722.06543 241.257736 1050.64502 END IONS BEGIN IONS TITLE=CCMSLIB00016339542 PEPMASS=236.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C8:1 (delta mass:124.0892) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C13H21N3O/c1-2-3-4-5-6-7-13(17)15-9-8-12-10-14-11-16-12/h6-7,10-11H,2-5,8-9H2,1H3,(H,14,16)(H,15,17) INCHIAUX=TYPAOPWPJIVCQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339542 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339542 SCANS=1137 70.065514 63930.828125 72.081139 90957.109375 73.624039 2794.605713 79.054405 4182.04834 81.070152 13365.375977 83.049522 7303.375488 83.0606 7434.441406 84.044472 4541.148438 84.081009 101371.710938 85.778084 2912.566406 86.096634 530618.1875 87.099876 4280.291016 88.075882 5915.083008 91.054398 6214.976562 95.060509 749041.8125 97.101273 6096.67041 100.039085 5503.926758 100.075584 5502.393555 101.059883 39296.113281 110.071426 22415.814453 112.087082 487034.3125 116.070534 19199.779297 119.049538 3644.619141 120.080879 19371.849609 121.065216 7026.939453 121.084099 4539.789551 129.102386 71310.953125 130.065475 12839.779297 130.07695 4351.626465 130.086395 90317.960938 130.095779 6770.714355 134.059998 7503.830566 136.061874 150502.640625 136.075729 24483.273438 137.045883 5945.256348 141.441269 3053.399902 147.1129 111042.195312 147.123917 5540.824707 148.061996 82555.367188 154.086288 4141.259277 155.056366 5083.087402 156.138672 43933.605469 158.091385 3647.521973 162.055206 4900.969238 162.091156 4664.703613 175.098007 15141.604492 175.119766 25155.308594 176.070175 3689.295654 177.05542 7752.280762 185.165283 62602.386719 188.07074 5684.266602 190.108597 11959.632812 199.181091 6573.239746 200.093323 30726.501953 208.096375 12891.014648 213.158737 5839.76416 218.085754 20531.294922 218.104065 539557.75 218.165222 75057.703125 224.478348 3732.108887 236.093323 34264.453125 236.114243 550040.6875 236.138062 30716.955078 236.176453 380160.34375 236.211258 4881.421387 237.160522 7380.90918 246.180786 5299.181641 260.196594 21967.470703 288.202057 18307.777344 359.233002 3990.439453 359.27066 6021.171387 414.259705 3279.355713 430.140106 3567.243896 485.285095 3635.711182 END IONS BEGIN IONS TITLE=CCMSLIB00016339543 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C10:3 (delta mass:148.0887) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC=CC=CC(=O)NCCCCC INCHI=InChI=1S/C15H25NO/c1-3-5-7-8-9-10-11-13-15(17)16-14-12-6-4-2/h7-11,13H,3-6,12,14H2,1-2H3,(H,16,17) INCHIAUX=ZAHBGQHMAOFADK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339543 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339543 SCANS=1138 53.03891 23236.853516 55.05471 696601.1875 57.070366 24021.699219 58.610809 14498.790039 64.87957 13714.136719 67.05452 187879.3125 67.68045 15795.328125 68.481171 14293.974609 69.070129 61979.089844 70.065521 25605.400391 71.085785 114460.609375 72.290581 17521.988281 79.054344 31398.417969 79.216019 16347.427734 81.07 548628.3125 82.028946 19475.740234 83.085632 1362429.125 84.044571 152246.296875 86.09642 41605.484375 88.112061 30691.953125 93.070198 26386.195312 94.929985 15454.868164 95.085678 123848.8125 96.044342 1426606.625 96.080376 33844.222656 97.05188 23647.394531 98.059975 35476.058594 100.111923 95988.125 107.085297 48795.054688 109.064667 29914.791016 109.094193 26166.939453 109.101189 383788.28125 109.108665 22949.466797 110.060028 272683.8125 114.127724 39004.1875 115.66851 16556.132812 121.100838 48165.484375 123.080414 76740.28125 123.116745 850817.0625 124.075508 171659.09375 131.084518 20264.990234 138.091141 43306.078125 138.127823 24992.951172 140.143951 17460.167969 149.095871 123836.398438 151.111404 111693.640625 152.106949 188329.09375 152.143433 216647.203125 153.114609 30265.798828 154.122559 830262.375 156.519653 18398.359375 166.122589 5648713.0 168.138458 147425.078125 176.018723 19595.130859 180.138184 1450534.875 194.153946 131170.015625 208.205444 149379.0625 218.190826 17593.550781 221.177811 36203.09375 236.200867 11497752.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339544 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C3:0 (delta mass:56.026) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-2-11(15)13-10(12(16)17)7-8-3-5-9(14)6-4-8/h3-6,10,14H,2,7H2,1H3,(H,13,15)(H,16,17) INCHIAUX=RIUFKWHJUHBQAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339544 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339544 SCANS=1139 54.148643 1052.486694 55.054764 2283.272705 55.934917 2424.042725 56.965214 20865.574219 57.033913 72330.539062 59.049561 3017.349854 60.044857 3557.23291 67.054482 1656.366699 69.070229 9074.288086 70.065323 12007.125 72.04467 6115.138672 72.080956 17789.189453 73.028664 2052.206055 74.096916 1546.470825 77.038757 2039.481079 82.065277 5673.319824 83.049324 2429.728027 84.080879 12517.537109 84.95977 14014.878906 86.096466 50937.507812 87.044067 58218.835938 87.100037 2663.475342 88.047577 2114.516602 88.952621 2739.190674 89.059692 137789.1875 90.976471 1493.492798 91.054138 61143.347656 91.059631 2572.674072 92.057968 1438.210815 93.070129 2947.500488 94.065498 1871.859985 95.048965 12418.143555 95.085274 1612.851562 98.096107 2532.107178 102.091034 1705.766602 103.039032 3120.847168 103.053795 2244.283447 105.536667 2229.15625 107.049324 6522.02002 107.070206 2266.847412 110.060303 1682.137817 111.091637 51045.167969 111.993835 2168.197266 113.060051 1417.238159 114.037437 5795.497559 114.09137 17202.375 114.110573 1843.390747 118.0653 2074.830811 119.049095 138397.25 120.052078 1777.384644 120.081062 11839.958008 121.064766 34022.398438 122.068344 1745.453735 123.043961 138685.8125 123.091377 2331.063477 124.047241 5832.058105 124.075523 2874.818848 124.111961 10533.176758 125.097519 1980.59314 125.107307 26546.041016 128.107025 21721.949219 133.085876 55270.703125 136.075653 2710000.0 137.079208 88442.109375 142.122665 1748.44104 146.060333 5906.901367 146.996674 1716.334351 147.043945 116001.71875 148.047455 2774.755127 149.012741 2052.45874 150.09111 1749.784424 150.127777 2780.599609 151.096588 1669.358521 152.058243 1671.239136 153.102524 1645.239258 153.138443 1935.647827 160.022705 2225.136475 161.107483 1496.788086 164.070541 6002.475098 164.106567 1699.096436 165.054611 866198.6875 165.993546 2165.536865 166.057846 34458.355469 166.085831 3126.174316 167.118011 3627.539551 169.015594 2727.497314 169.027786 8651.483398 171.032547 1757.589844 176.070328 8112.674316 177.11235 2688.195801 178.032822 7248.827148 178.086212 1564.17627 178.122101 2400.394531 178.511658 1555.370117 179.068375 8013.037109 182.0811 855131.6875 183.03299 5829.658203 183.084686 33550.136719 184.004364 8117.699707 187.027313 7745.475586 188.023148 2039.50769 189.043442 8390.779297 192.034348 10849.457031 192.1017 364024.21875 193.037338 3489.197021 193.105988 15312.827148 194.048874 26537.359375 195.122955 2429.550781 195.148911 7253.431152 198.047653 1785.309448 201.922714 1842.386963 208.534622 1412.440063 209.164902 9255.574219 210.042313 2798.984619 210.112808 2937.041992 210.16806 1753.92981 211.089783 13546.456055 212.059448 12945.53418 213.922714 3385.95874 214.922867 3625.587646 214.986084 2034.937988 215.059601 1672.044067 220.097672 17798.839844 220.133469 13891.658203 221.133179 1562.723999 228.048584 1886.668335 233.031769 2111.263916 234.064529 1940.489624 237.108627 49280.429688 237.15918 31442.171875 237.196136 6395.951172 238.038925 32754.103516 238.10556 88868.203125 238.191208 576568.875 239.040878 6963.125488 239.086731 7234.376465 239.125153 87936.164062 239.146225 7712.210938 239.194046 13510.568359 256.04892 30641.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016339545 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C3:0 (delta mass:56.026) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-2-11(15)13-10(12(16)17)7-8-3-5-9(14)6-4-8/h3-6,10,14H,2,7H2,1H3,(H,13,15)(H,16,17) INCHIAUX=RIUFKWHJUHBQAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339545 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339545 SCANS=1140 51.257938 912.84375 52.114761 924.603333 52.23048 974.612366 55.054779 5735.402344 55.934891 7566.208984 56.902374 1017.097839 56.965199 29508.601562 57.033916 24306.365234 57.070343 1795.43811 59.049641 2382.468994 60.044804 1625.616577 67.054535 2749.172119 69.033569 1208.277954 69.07016 6728.48291 70.06543 14471.262695 71.049446 2111.6604 72.044846 1481.560791 72.081001 10319.806641 73.01078 9504.976562 73.065254 2248.775635 79.054344 3032.495361 81.03373 2615.80127 81.069992 2961.294189 82.065315 1863.041748 83.085678 1404.051514 83.422325 1275.016357 83.975876 1319.62854 84.080902 15994.308594 84.95974 26020.4375 85.028412 2078.791992 85.064735 5161.462402 86.059853 2151.621094 86.096359 18088.210938 87.043983 19813.929688 88.047447 1832.150024 89.0597 82754.25 90.055046 1363.660645 91.054291 18045.761719 93.069756 5828.742188 94.065117 2573.810303 95.04911 2646.392822 95.085388 5056.357422 97.064934 1671.118774 97.075676 2322.892822 98.975082 5568.466797 99.044212 1246.573975 101.059258 1449.909668 102.091423 1698.384766 102.970474 1968.967651 103.05378 1591.776367 105.069901 2308.947021 107.048912 14762.924805 107.070534 1299.676636 107.085464 7298.947754 109.064842 1612.59729 110.059837 2062.954346 110.071602 1129.04126 110.096802 1239.795898 111.08049 1996.526367 116.070129 2075.047119 116.985519 2047.763916 119.049065 36241.875 119.085785 1991.890869 120.080688 75147.054688 121.064949 16053.792969 121.077042 1243.572266 121.084091 14678.260742 121.101257 3117.938721 122.060013 1514.500244 123.043907 31962.332031 123.091629 29220.207031 124.075493 5580.620605 124.09491 3067.907715 125.09568 2840.063477 130.064911 1856.394165 131.001144 2388.395508 131.08577 1669.518921 132.102234 1166.567871 133.0858 33914.957031 135.080475 4663.209961 135.116974 1497.412354 136.075653 640946.75 137.079178 18110.351562 137.09642 1369.78833 137.106949 2936.659912 138.091248 1625.800415 139.050735 1335.347412 139.075638 1738.154663 140.069839 1830.552979 142.123428 1865.583374 143.070587 1582.463867 145.031784 5263.782227 145.101212 1851.758545 146.059952 1549.558716 146.996277 1811.495605 147.043961 24662.337891 147.090607 1609.44458 149.01236 2426.899414 149.096344 1891.160889 149.13266 2469.768799 150.091476 1579.044189 151.096771 1940.494629 152.071045 1503.509399 152.107376 1746.929443 155.551544 1579.363525 157.017517 1804.338745 161.106873 1335.352661 163.074753 5360.042969 164.106918 2839.251221 165.054596 206736.703125 166.057938 6085.747559 166.085953 4825.157227 169.932907 2025.157715 173.012253 2177.464355 173.132462 1924.702148 175.123474 1505.203369 176.069275 1761.372559 178.085861 2251.588379 179.068222 5578.222168 179.117615 11469.485352 180.101654 5743.013184 182.0811 230220.234375 183.033783 1117.378174 183.084427 7346.484375 183.911972 1419.492188 185.513733 1184.805542 187.034348 7622.300781 190.07518 1679.703369 191.037567 1418.939331 192.034103 4376.495117 192.101608 99697.585938 193.105865 2356.550293 194.048325 9705.801758 196.093811 1485.061279 196.55455 1508.184814 197.012344 1634.922607 197.051331 2217.935791 201.126175 1450.975464 201.922806 1588.186279 203.937607 1379.436279 209.011902 10680.071289 210.01503 2430.730713 212.058762 9119.233398 212.939545 1314.919922 213.922531 9629.485352 214.922073 9317.790039 215.059586 7302.451172 215.918686 1740.386841 215.964661 1394.443115 216.054749 5638.856934 217.051056 1434.496704 219.114334 1472.438354 220.058533 11177.423828 220.0961 10333.868164 220.133102 2965.789551 221.093384 2145.833984 221.11528 5167.65918 221.924622 1580.460449 222.077362 1977.871582 227.023163 6053.77002 230.930176 2025.103149 234.065125 9956.431641 237.085526 4408.366211 237.108719 50428.5625 237.159698 267204.96875 238.038269 18533.126953 238.061722 1422.668457 238.068756 1256.309814 238.107788 26013.402344 238.143387 11331.634766 238.162872 75842.75 238.190979 45935.335938 238.555374 1361.513184 239.084137 7329.540039 239.125015 163091.578125 239.147766 9790.292969 239.176041 6287.689941 240.298325 1414.611694 256.048676 14424.735352 END IONS BEGIN IONS TITLE=CCMSLIB00016339546 PEPMASS=238.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C3:0 (delta mass:56.0269) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-2-11(15)13-10(12(16)17)7-8-3-5-9(14)6-4-8/h3-6,10,14H,2,7H2,1H3,(H,13,15)(H,16,17) INCHIAUX=RIUFKWHJUHBQAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339546 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339546 SCANS=1141 50.051865 3405.619873 54.658833 2898.414551 55.018875 5348.683594 57.03175 7496.006836 57.034546 171647.71875 58.640812 2935.109619 65.039467 3179.815674 68.046951 7094.898438 68.050461 177072.59375 84.804703 3681.446045 88.166748 3565.99707 88.173317 3168.498291 91.054634 41955.5625 92.276718 3487.903809 94.029404 1136372.5 99.0448 19002.789062 107.04966 8211.688477 112.039803 49771.8125 112.708275 3357.113281 115.039444 122006.601562 119.049507 98233.960938 121.064865 24332.25 123.044296 126224.75 123.326256 3428.106934 125.023407 29410.767578 127.039291 16132.200195 136.075821 4747479.5 143.034225 24708.917969 147.032974 5714.324707 147.044128 112088.78125 153.018616 15740.953125 160.68634 3460.527588 161.045105 15520.083008 164.070847 32957.671875 165.054718 1760723.25 171.029053 13169.826172 174.054886 76250.726562 182.081268 1897001.0 192.065796 65183.363281 192.101913 602337.625 202.049927 3927.002197 210.07605 7307.276855 220.061386 29056.855469 220.096649 23389.078125 228.722931 3657.632812 238.070862 32661.542969 238.107208 28860.708984 END IONS BEGIN IONS TITLE=CCMSLIB00016339547 PEPMASS=238.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C3:0 (delta mass:56.027) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-2-11(15)13-10(12(16)17)7-8-3-5-9(14)6-4-8/h3-6,10,14H,2,7H2,1H3,(H,13,15)(H,16,17) INCHIAUX=RIUFKWHJUHBQAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339547 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339547 SCANS=1142 55.018806 4652.451172 57.034554 46117.292969 57.177708 2632.47998 65.756424 2409.797607 68.050446 117343.054688 73.691437 2562.641113 73.923531 2514.292236 86.457794 3001.372803 91.055084 5634.318848 93.84803 2888.126953 94.029419 651847.0625 97.028984 2937.105225 99.044876 12435.362305 112.039566 28608.582031 115.039421 76779.023438 119.049728 26915.53125 121.06501 22419.4375 123.044083 25536.617188 125.023811 19450.753906 127.039314 10437.172852 135.092865 3762.481445 136.075851 1224798.125 141.057358 3640.701416 143.0345 10615.586914 147.044647 22453.919922 153.018326 6010.989746 154.676453 2934.357666 161.045227 3784.5625 162.537796 3073.085693 164.071259 22121.791016 165.054749 449969.6875 174.055099 40410.089844 182.081329 469989.1875 192.065872 36894.695312 192.101913 170196.03125 197.129227 6003.983887 220.061279 21619.898438 220.096359 10813.529297 238.071976 23641.498047 238.106476 15761.771484 241.414749 3433.541992 259.276642 3057.043457 END IONS BEGIN IONS TITLE=CCMSLIB00016339548 PEPMASS=238.119 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C5:1 (delta mass:82.0419) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C11H15N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h3-4,6-7,9H,2,5H2,1H3,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=QYGMSPHUFQWFPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339548 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339548 SCANS=1143 55.018311 2253.369629 55.054726 63822.800781 56.050049 12021.099609 56.052353 1384.230835 57.033928 1870.256592 58.065548 5689.494141 60.044819 10719.967773 60.056171 3142.419678 60.081169 1225.373901 61.011047 1456.639038 67.054535 7770.297363 67.232582 1288.975586 69.033768 2057.892334 69.07003 11400.163086 70.06546 34639.355469 70.07341 1432.768677 70.89019 1221.769409 71.049477 2200.836426 71.068855 2072.211426 72.044678 2227.154053 72.081039 95493.179688 73.010971 1256.990112 73.028702 6273.074219 73.064888 1625.491455 73.084373 2194.315186 74.023834 1641.391113 74.060211 15817.601562 75.043808 1311.455566 75.055862 1506.264648 76.039421 2289.974365 79.165527 1127.985962 79.212952 1184.537109 80.049728 2480.486572 81.044846 5897.839355 81.958458 1153.305664 82.052933 2103.503906 82.065216 2195.108154 83.049263 129263.617188 83.06015 18680.367188 84.044518 19063.494141 84.080879 61428.414062 85.028648 1810.40564 85.06488 3049.148193 86.059898 1407.00293 86.096497 38942.59375 87.04422 12826.947266 87.055557 2060.660156 87.09967 2913.863525 88.039223 14340.260742 88.075752 7626.766113 89.059761 32006.513672 90.054863 10291.993164 91.054214 5468.680664 92.046967 10894.228516 93.044693 8993.720703 94.064857 3018.01416 95.049232 8943.049805 95.060349 28791.845703 96.018295 9781.154297 96.044067 2059.657959 96.080414 1842.134521 97.065086 1862.933472 97.076439 1711.553711 98.060066 2206.998779 98.096626 2609.48999 99.044052 2824.954834 100.075821 15350.432617 101.059723 5676.894531 101.106995 1802.817993 102.054939 10473.764648 102.090904 2451.986328 105.044518 1898.231812 106.049088 1778.445923 107.049393 2193.906738 108.044449 1348.236816 108.055824 1343.793701 108.080666 2299.585938 109.076385 1976.436401 109.088676 17846.585938 110.071327 896017.125 111.055901 1313.071167 111.067688 4131.426758 111.074608 14793.791992 112.0756 13045.491211 112.087082 11686.234375 113.058731 5633.510742 113.078568 1632.801147 114.054672 1714.538208 114.091431 3038.193115 115.021126 1731.998047 115.086433 5776.226074 116.070473 5336.112305 118.064789 1724.177368 118.087067 1249.381104 119.049118 21817.837891 120.057243 6147.017578 120.065666 7317.284668 120.080666 36976.457031 120.088661 2141.382568 121.039413 2115.859375 121.064957 3106.068359 122.043205 1817.279663 122.060211 1573.442261 122.096237 8593.756836 123.04409 35013.46875 123.053612 2176.679443 124.039932 1954.333496 124.075974 1690.118164 124.112686 1412.925049 126.091446 1675.404297 127.049751 2777.521484 128.070801 2849.741943 129.054886 2162.963379 129.102234 40248.945312 130.049774 5239.284668 130.086472 9835.743164 130.10556 4717.166016 131.07045 1831.393066 133.085938 13517.441406 134.045029 2588.996826 134.060577 2144.630859 134.08136 1793.481689 135.093246 2015.015381 135.104156 16924.162109 136.07576 424235.90625 137.045227 5098.651855 137.070526 5216.38623 138.015198 1399.927002 138.053909 8505.229492 138.066132 11308.961914 138.092133 1301.043579 139.039902 2266.005127 139.050232 5843.245117 140.06842 7665.180176 140.142914 1629.837646 141.06575 7566.145508 141.102478 1953.311035 143.118286 1645.158081 144.101761 3307.401855 145.061081 1932.87146 146.059921 19135.822266 146.071335 6920.462891 147.04422 26800.886719 147.062622 1929.298096 147.079361 1724.387329 147.112885 3162.739014 148.052078 5888.062012 148.076172 3326.600586 149.071289 1657.036499 149.107376 15642.035156 150.058136 2800.829346 151.086502 5015.961426 152.070358 2624.611816 155.118301 2574.475098 156.076904 524989.125 157.049728 3183.863525 157.081909 9318.642578 158.093292 2953.087158 160.111572 12099.030273 162.112488 10717.414062 164.05661 17788.576172 164.070038 4570.897949 165.054718 208450.125 166.062805 18285.705078 166.086426 5079.570801 172.942566 1922.666138 174.02269 1289.234985 174.066803 24259.472656 174.089783 1836.368896 174.127777 5414.084473 175.059387 1999.034058 175.07193 5904.094727 175.08728 7098.007324 175.099503 5734.664062 175.119034 6992.227051 176.066971 6537.293945 177.100983 1775.070312 178.049637 1895.819946 178.084991 2248.255127 178.098587 2005.338623 178.121887 1513.440796 179.081192 2207.299316 179.117264 1613.429443 180.051514 18927.449219 181.108994 1751.857056 182.055054 9864.927734 182.081238 262146.5625 183.112915 1898.424316 186.967712 1954.380859 191.08049 5357.628906 191.09491 2133.584961 191.119156 1554.935547 192.051743 47756.058594 192.113235 287687.375 193.097275 159490.421875 193.115387 8314.389648 195.111694 1694.850098 201.079712 1533.950806 201.123535 5446.83252 202.063858 2119.156982 202.123642 8596.683594 208.083969 2315.908936 209.103851 3046.943848 210.074066 1513.635742 211.119492 1825.849854 214.128693 1493.079834 219.074768 1571.298584 219.112564 2755.785156 220.07309 21642.027344 220.108276 33538.417969 220.133301 52515.644531 221.075317 2376.794434 221.093674 2421.427246 222.071228 6073.487793 237.04866 1804.045166 237.099487 26710.105469 237.123276 46230.984375 237.154831 4877.718262 237.669312 1722.484619 238.019257 1948.89917 238.052109 18449.173828 238.078461 13870.03418 238.118332 234324.734375 238.143845 207082.90625 239.100723 34691.882812 239.141052 15510.898438 246.157318 2927.871582 256.175262 1878.876099 END IONS BEGIN IONS TITLE=CCMSLIB00016339549 PEPMASS=238.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C8:0 (delta mass:126.105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C13H23N3O/c1-2-3-4-5-6-7-13(17)15-9-8-12-10-14-11-16-12/h10-11H,2-9H2,1H3,(H,14,16)(H,15,17) INCHIAUX=XNRGJMFNTYWHNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339549 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339549 SCANS=1144 70.065582 317578.0 79.054253 5515.834961 81.033798 8712.863281 81.070358 41932.71875 83.060646 105847.304688 84.044395 5095.650879 88.872932 4884.992676 95.060585 5557550.0 95.08551 136902.265625 97.903496 5052.149902 108.08918 5963.94043 109.101128 38112.878906 112.087173 3102918.75 114.055115 31816.982422 116.070885 440293.40625 118.06546 22130.626953 120.081177 9386.024414 123.081024 12878.603516 127.111984 25380.277344 131.049133 5695.484863 136.076111 5873.012695 142.050262 25119.416016 142.59584 5572.834473 144.13887 8644.775391 146.060211 26626.378906 148.075668 22938.203125 152.034454 9197.692383 153.042892 38256.582031 153.125702 6657.356445 162.055099 41726.230469 164.034119 55645.808594 164.070618 24680.599609 164.390839 5375.601562 174.055298 124344.9375 174.136032 7596.969727 178.049957 12055.788086 188.146179 8425.430664 192.065979 173535.015625 192.137848 41344.0625 220.06076 61604.488281 220.181564 380221.9375 238.144196 245584.40625 238.192001 2567779.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339550 PEPMASS=238.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C8:0 (delta mass:126.105) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C13H23N3O/c1-2-3-4-5-6-7-13(17)15-9-8-12-10-14-11-16-12/h10-11H,2-9H2,1H3,(H,14,16)(H,15,17) INCHIAUX=XNRGJMFNTYWHNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339550 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339550 SCANS=1145 70.065575 161244.375 81.070412 50533.589844 83.060692 280918.4375 87.420914 12017.378906 95.060539 12931775.0 109.101448 48025.597656 110.321449 11876.37793 112.087128 7356882.5 114.054848 26828.423828 116.070862 272715.625 118.06517 12042.84375 127.112236 68266.570312 130.451416 13020.862305 142.050629 27617.421875 153.042023 15119.943359 164.034698 22829.726562 164.070572 12911.961914 174.054672 16061.914062 188.145859 17991.480469 192.066116 105917.625 220.181381 881194.75 238.143295 199475.984375 238.191864 6435933.0 243.143188 18677.464844 END IONS BEGIN IONS TITLE=CCMSLIB00016339551 PEPMASS=240.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate L-DOPA-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C11H13NO5/c1-6(13)12-8(11(16)17)4-7-2-3-9(14)10(15)5-7/h2-3,5,8,14-15H,4H2,1H3,(H,12,13)(H,16,17)/t8-/m0/s1 INCHIAUX=RGCLHVKCJVVHLN-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339551 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339551 SCANS=1146 52.263458 757.516663 55.018402 1492.505127 55.054817 1899.507324 55.133522 897.668823 56.0499 1031.845093 56.96524 1392.944214 57.070415 944.032837 58.065598 1200.065674 58.596069 910.26178 60.044891 1376.865356 65.693535 1044.640625 67.054512 1247.650757 69.033775 4760.650391 69.070206 4842.40918 70.028908 1832.000366 70.065506 12537.71875 71.049553 996.515137 72.080978 7751.266113 72.263336 833.253723 76.039551 8572.123047 78.538513 990.364807 80.049919 976.399292 81.033623 5222.131836 81.07016 1185.738647 82.065208 1611.499878 83.08551 2313.310547 84.044456 4682.358398 84.080948 23979.949219 84.786194 935.51709 86.059921 1039.307373 86.096512 8187.87793 87.044067 5433.12207 89.059822 1579.008789 91.054344 2031.068481 93.070389 1325.062988 93.861473 1075.835327 95.049126 4241.195801 96.044151 1363.936401 98.059959 1200.839722 98.09642 1163.890991 99.04435 1189.738892 103.282631 1017.850586 105.069847 1547.637695 106.065437 1436.978638 107.049156 8831.175781 108.044441 1919.077393 109.028252 2000.445068 109.064941 1434.016846 109.075859 1636.540649 110.060349 1405.485962 110.071304 5115.105957 111.044067 4169.477051 112.075943 1479.899048 113.0709 3992.457031 114.06617 2303.229492 116.035095 1101.593994 116.070679 2483.723389 120.080894 2199.627197 121.028931 4366.40332 121.065353 1282.146606 123.043831 13707.261719 123.091743 1564.36145 124.039574 1178.217163 124.075752 1307.846313 125.059845 1184.328857 126.021904 7058.277344 126.055038 13573.496094 127.039665 3710.605469 128.07019 1334.291748 129.102066 5856.864746 130.065384 7226.989258 130.086227 1569.334717 131.743439 953.028381 131.974884 1058.694946 132.08078 1299.870605 134.06044 1368.516113 135.043991 38942.089844 136.047729 2090.057373 136.075867 4033.084229 137.045181 1147.849609 137.059723 7520.445312 138.054932 4113.001953 139.03894 45109.46875 140.042999 1159.869751 140.070282 1651.998169 146.096558 1825.0896 147.099945 5671.899902 151.059128 1247.60498 152.070694 534406.0625 153.055725 1431.792847 153.07428 51986.554688 154.049789 1793.683716 155.117859 11784.632812 156.077423 1657.597412 159.080399 1246.22168 162.055176 17665.199219 163.039093 33441.046875 164.042206 2478.422363 165.055069 13369.767578 166.050003 4492.507324 166.086258 1773.750854 169.097015 4195.708984 176.070648 8372.276367 177.054184 1375.578857 177.074661 1159.39563 177.089951 1359.793701 178.050003 4244.842285 178.072693 1321.02417 178.085876 1692.775757 179.082352 1371.651855 179.153549 2325.361572 180.065628 51382.84375 180.082245 1643.588013 181.049561 106924.015625 181.067764 7073.375488 182.05304 13391.515625 188.069809 1478.653809 193.047745 1513.300049 193.088882 1317.562988 193.104889 5554.135254 193.132782 7820.403809 194.081299 103715.734375 194.94368 1491.666626 195.023239 1769.828369 195.085205 11720.084961 195.111649 7487.180176 195.148727 1234.230225 196.096359 1231.992554 197.128479 2212.288086 198.076096 152334.484375 199.079437 15626.964844 204.065582 11055.537109 206.04451 2025.684937 206.104401 2235.96167 207.769287 1028.601196 212.0914 1298.308594 217.961563 1045.700806 221.128983 1369.647217 222.076935 16336.112305 222.112762 4388.95166 223.110245 1250.8396 224.055878 3676.435303 224.104263 2129.838379 239.102478 12361.792969 239.13826 12452.961914 239.185913 24716.244141 240.025391 1173.559204 240.085098 12433.760742 240.124451 8817.120117 240.177795 1074.636108 240.190796 1737.427734 241.02655 1319.801514 241.066269 2506.064453 241.12056 16835.875 241.154495 36923.519531 241.193176 1275.807007 END IONS BEGIN IONS TITLE=CCMSLIB00016339552 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C5:0 (delta mass:84.0572) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=BRUHBTCDONOARU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339552 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339552 SCANS=1147 55.673409 4525.138672 56.049969 11509.616211 57.070316 287315.46875 58.065647 7176.362305 60.112797 4319.564941 68.049911 5563.266602 69.033684 23783.796875 70.065308 27626.191406 71.049362 6046.176758 71.264847 5642.026367 72.081116 62996.679688 73.028534 11596.87207 74.060364 8186.913086 81.033493 9531.961914 81.04451 5292.233887 81.767914 6592.860352 81.771881 9591.020508 82.052612 23115.115234 82.064865 6150.353516 83.060455 88618.5625 84.044434 8840.636719 84.07621 6722.768066 84.080818 112471.5625 85.028603 5656.987793 85.064835 186997.875 86.096481 82560.320312 89.059624 125944.585938 91.053925 7895.317383 93.044533 62966.722656 95.060326 295507.34375 97.07608 9562.59375 98.096489 22572.974609 98.975586 5442.55127 99.044044 29848.664062 100.075668 175045.328125 101.059517 8240.601562 107.070198 7706.961914 110.071251 8300470.0 110.975349 6356.225098 111.055275 6385.374023 111.068275 24021.382812 111.074684 163146.625 112.087097 56060.382812 117.05471 52693.992188 119.048744 11274.025391 120.080696 56320.015625 121.084457 9472.107422 123.04393 28080.847656 128.031677 9196.314453 128.071106 7642.210938 128.107117 11510.337891 129.101547 27464.732422 130.086151 34030.523438 133.086288 63248.363281 136.075699 256657.65625 137.059906 59620.261719 137.070175 9491.18457 137.080078 41063.636719 138.056549 8196.123047 138.065994 58043.144531 147.043625 23190.876953 147.112198 8384.345703 148.076096 5833.081055 149.108231 9803.682617 150.055771 19574.566406 152.070435 6063.14209 155.081558 5789.966797 156.010895 36543.121094 156.076813 6556043.0 157.081116 150874.1875 165.054504 104529.859375 165.066284 21208.591797 166.057755 9927.124023 167.118271 5852.855957 172.005203 30151.863281 174.021194 10185.932617 174.043671 30467.275391 178.134354 9332.681641 182.066315 9629.967773 182.081284 145010.546875 183.008102 11822.625 183.083725 9901.376953 191.076065 5836.760742 193.096863 65096.242188 194.081146 29210.998047 194.128784 1432833.5 195.11969 46480.253906 195.133606 27579.638672 199.56488 13860.438477 199.999649 10808.3125 201.017578 62951.085938 218.010925 23060.027344 219.028748 24907.582031 222.123947 384140.4375 222.159744 26308.759766 223.108398 20483.84375 223.126312 6699.173828 223.144516 8888.237305 238.347717 9931.34082 239.102234 40846.371094 239.138062 40557.710938 240.102448 361930.96875 240.134109 1697586.25 241.115356 30496.162109 241.155899 338597.125 END IONS BEGIN IONS TITLE=CCMSLIB00016339553 PEPMASS=240.232 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C10:1 (delta mass:152.1198) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC(=O)NCCCCC INCHI=InChI=1S/C15H29NO/c1-3-5-7-8-9-10-11-13-15(17)16-14-12-6-4-2/h11,13H,3-10,12,14H2,1-2H3,(H,16,17) INCHIAUX=IRKQPJWARJIXFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339553 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339553 SCANS=1148 50.198242 6227.702148 50.220039 8918.758789 55.018387 12932.055664 55.054726 28822.029297 57.033928 21602.558594 57.070351 198062.15625 57.713909 7024.116699 65.143799 6491.009277 67.054604 37515.039062 69.070168 618637.1875 69.279427 6882.174805 71.049515 27205.427734 71.085793 1936012.125 72.04467 14334.271484 72.080933 11146.010742 74.096603 10612.893555 75.126762 6672.178223 79.054413 27921.537109 81.069984 82180.75 83.049156 30763.371094 83.085587 84014.3125 85.101181 142455.703125 86.060059 143643.234375 86.096451 24793.984375 88.112083 3013909.25 93.069855 104537.921875 95.085312 89913.976562 97.064735 134097.046875 100.075592 65968.898438 107.085487 124523.578125 108.275314 7535.395508 109.101151 65762.195312 110.084145 10336.65332 111.080521 63124.613281 111.116661 119994.960938 114.091354 129514.523438 130.122116 12331.762695 135.116653 267405.40625 142.122528 78500.421875 153.127151 134945.84375 156.138275 322075.75 170.153763 445412.75 184.169556 223773.734375 198.184738 60180.457031 198.221024 20098.466797 233.251892 7897.062988 240.232071 4805880.0 256.74472 7987.576172 END IONS BEGIN IONS TITLE=CCMSLIB00016339554 PEPMASS=241.121 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C6:2 (delta mass:94.0445) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC=CC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C11H16N2O4/c1-2-3-4-5-10(15)13-8(11(16)17)6-7-9(12)14/h2-5,8H,6-7H2,1H3,(H2,12,14)(H,13,15)(H,16,17) INCHIAUX=XCXDXDFLJLIGSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339554 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339554 SCANS=1149 52.14679 1069.083374 55.018368 1281.334106 55.054771 2476.088379 56.050117 1583.960205 56.965267 1962.258911 57.034065 5986.163086 59.049664 1399.81543 61.092659 883.762817 65.039078 1831.741211 67.054604 73646.8125 68.049866 5694.329102 69.033913 2045.131714 69.070297 10532.90625 69.657799 1193.263916 70.065529 12351.21582 71.049492 7175.025879 71.086052 1375.881592 73.028526 1474.250366 76.039726 1011.82019 79.054489 4303.40918 81.070091 6335.540527 82.065285 2276.905273 83.04921 2116.154541 83.060585 27437.078125 83.08577 4475.498535 84.044571 122728.546875 84.080948 4365.986816 85.028542 10422.009766 85.047539 1398.499634 85.065079 1595.644287 86.096497 4418.887207 88.039215 1414.247437 89.059891 2418.433594 91.054321 6404.835938 93.070015 2837.931152 95.049187 170833.40625 95.085609 6542.396973 96.021233 1100.896851 96.052696 2253.771973 97.064926 2134.921875 99.044121 5364.34375 99.055672 2025.746094 101.023712 1582.99646 101.071045 28073.136719 102.054726 9123.999023 103.039246 1240.889771 105.069939 1369.670166 107.049179 2097.206787 107.085541 5236.71582 108.053947 1312.59314 109.064804 13916.94043 109.101334 1423.177124 110.096481 1204.607788 111.043884 4859.124023 112.067993 2289.493896 112.075775 50592.714844 113.017097 1291.598511 113.059662 4927.28418 115.039307 1482.200195 117.070107 6865.915039 119.085236 4458.63623 121.064919 7602.564453 121.101257 4900.794922 123.044022 13466.217773 123.080482 4509.818359 125.059662 5296.559082 126.092056 1158.301514 127.038811 4427.686035 127.050262 4683.231934 127.074989 2425.620605 128.825485 1232.176636 128.98616 1399.054321 129.055862 1718.574585 129.065842 66687.117188 130.049927 362690.375 131.053757 9264.543945 131.0858 5711.679199 132.08107 2038.173096 133.101273 1341.942749 135.012238 1907.627441 135.044312 1202.054932 135.080658 5317.919434 135.116669 1909.905762 137.059784 8145.412598 137.096069 5193.645996 138.063751 1154.98291 138.091782 2241.846436 139.074921 1273.56604 139.112228 1382.684204 141.090942 2073.144775 142.029266 2354.628662 145.100952 2153.276123 147.076431 51789.605469 149.071014 5397.020508 149.095886 1588.324951 151.075226 2019.703491 159.08078 5643.420898 159.11647 1838.332031 161.059631 1472.65271 161.096619 4358.911133 162.055267 2224.275635 163.076324 7920.507324 163.112534 1411.284668 165.090973 2679.338135 167.034042 1704.252563 167.07077 2068.63623 177.090378 8378.980469 177.10289 53689.722656 177.127365 2437.701416 178.017914 1513.534424 178.085587 1936.59375 178.106293 11701.59668 179.105789 4496.487793 181.049393 4195.965332 181.0858 12143.452148 187.075455 2572.365234 194.117752 1341.753418 195.100037 3860.126709 195.113953 5591.59375 196.097061 6788.894043 205.086044 6213.08252 205.122711 8334.65918 205.158325 1214.496338 222.112289 1608.221924 223.060318 2116.811279 223.09584 7444.064941 223.111633 3081.36499 223.133301 7520.82666 224.091827 14919.9375 240.044754 2120.259766 240.08696 1297.877197 240.123184 7204.993164 241.069077 1493.361206 241.077301 1452.42749 241.102051 28957.808594 241.154877 12397.443359 242.044205 4916.34668 END IONS BEGIN IONS TITLE=CCMSLIB00016339555 PEPMASS=242.248 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C10:0 (delta mass:154.1355) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C15H31NO/c1-3-5-7-8-9-10-11-13-15(17)16-14-12-6-4-2/h3-14H2,1-2H3,(H,16,17) INCHIAUX=JDOXRJPSXQMMAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339555 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339555 SCANS=1150 79.683334 1071.713867 81.069824 1476.227295 83.085815 1656.126953 85.101212 2866.199707 88.075722 12488.099609 88.11216 5139.799805 95.085335 2638.633301 95.713928 1347.967285 99.474472 1302.849487 100.784706 1390.713013 102.091202 7058.164062 103.430069 1322.131836 109.110809 1311.606934 116.106125 2226.689697 119.970688 1407.484619 122.859512 1444.430298 158.154266 2354.356934 163.368271 1378.414917 172.16954 96219.195312 195.175934 1504.90271 242.09996 6238.510254 242.247879 446519.5 END IONS BEGIN IONS TITLE=CCMSLIB00016339556 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C6:1 (delta mass:96.0576) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C11H18N2O4/c1-2-3-4-5-10(15)13-8(11(16)17)6-7-9(12)14/h4-5,8H,2-3,6-7H2,1H3,(H2,12,14)(H,13,15)(H,16,17) INCHIAUX=GHRGAPQBVGNLRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339556 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339556 SCANS=1151 55.018543 41353.085938 55.054764 36461.648438 56.050053 100725.0 57.130016 18784.09375 59.361626 20080.134766 60.081329 38322.054688 63.694538 18940.029297 67.054619 35884.621094 67.270332 20348.189453 69.070305 6034521.5 70.073723 113611.734375 71.085846 97732.4375 72.081116 103592.8125 83.049881 201232.5625 83.060616 2086728.625 84.044609 6684282.0 84.081078 165662.65625 85.028603 1419489.25 85.047836 114249.789062 86.096703 207604.984375 87.106895 20362.417969 89.9562 20763.302734 97.064911 2471510.0 98.068115 56732.566406 101.060188 100278.382812 101.071068 2589022.0 102.055099 305834.0 102.074142 44296.824219 102.091362 92351.132812 114.091469 4788512.0 115.094849 93998.3125 115.82058 28471.007812 129.065964 6097807.0 130.050003 34297296.0 131.053543 977144.75 136.375702 20232.414062 147.076584 8014707.0 148.080322 206571.53125 152.106964 393455.875 163.912521 21830.521484 171.840179 27405.136719 180.102097 562687.375 185.081131 464789.71875 188.195724 22770.691406 197.128693 948277.25 198.11264 698876.0625 202.047272 124164.515625 225.123489 694074.9375 226.107773 3509748.75 227.111206 196193.53125 243.134048 4337674.5 244.097122 39224.304688 244.136856 252286.203125 244.159271 240574.1875 257.107117 21266.375 END IONS BEGIN IONS TITLE=CCMSLIB00016339557 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C6:1 (delta mass:96.0573) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C12H22N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h4,8,10H,2-3,5-7,9,13H2,1H3,(H,14,15)(H,16,17) INCHIAUX=MIJLFCMEWHALPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339557 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339557 SCANS=1152 50.377399 1053.991333 50.5979 1232.883911 53.002586 1658.609131 54.215424 1120.75293 55.01825 2966.063232 55.054688 6250.978516 56.049931 8749.230469 57.070415 2535.893799 58.065434 1661.733521 60.044815 1959.354736 60.056129 1938.559814 60.08123 2847.794678 62.060417 2940.290283 67.054634 14521.6875 68.057907 1601.101562 69.033852 1293.28894 69.07016 503652.1875 70.065392 23047.048828 70.073547 8604.424805 70.658806 1341.034058 71.01297 1417.980103 71.049461 2509.21582 71.068878 1327.706055 71.085869 6611.904785 72.077545 2141.039307 72.081108 35074.164062 72.085075 2615.876953 73.440521 1487.691284 74.09671 2297.584473 81.033371 1881.811279 81.070015 3161.031494 82.064995 1534.76416 83.049248 1521.009521 83.060181 2150.00415 84.044357 10318.791992 84.080849 1074282.125 85.02845 1438.584229 85.065041 11722.332031 85.078842 2504.812988 85.084015 22689.003906 86.096519 25124.683594 88.039398 2381.269287 95.012917 1273.355469 95.048851 3123.821289 95.085724 1478.048218 95.095581 1204.07959 96.08062 6379.584961 96.627098 1238.838745 97.064728 74211.203125 98.060097 5132.411133 98.068161 1166.310547 100.075737 3071.071289 101.07122 1820.069214 101.107239 36208.621094 102.091179 30810.201172 110.059837 2666.316895 110.071503 5601.068359 111.043556 1548.910522 111.091644 12322.932617 112.075798 25491.964844 114.091415 18743.693359 116.070518 2059.250732 123.116722 8829.339844 124.076035 1807.225464 124.112335 1878.956909 126.091301 6499.994141 126.127739 7864.424316 127.050064 3034.137939 127.08667 20556.291016 128.070633 12221.082031 129.102173 1004942.25 130.086212 520053.78125 130.10585 27125.226562 131.089722 13747.268555 140.106461 2534.928223 142.122223 2587.0 144.101913 5123.908203 147.112747 337350.90625 148.060913 2579.103516 148.116135 8496.915039 152.071335 1481.758423 155.081482 106492.5 164.610001 2752.038574 166.062378 1538.830811 168.065414 1420.933716 173.092178 19714.484375 173.123367 3190.416504 173.165283 14727.960938 175.118805 5448.541016 180.138153 167461.296875 181.141296 7713.194824 182.081375 2150.661133 193.138611 31721.439453 193.638992 2167.602295 196.058655 2027.320801 197.164627 26408.671875 202.107315 12210.348633 207.149139 76439.515625 208.131851 1969.500366 208.151611 2573.28418 225.159882 105121.1875 226.14386 52182.644531 226.163391 3158.589355 227.146927 2114.459229 242.153427 2084.131592 243.169861 519643.4375 243.686523 1612.911621 244.095398 3035.406006 244.134262 1608.515747 244.173737 31775.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016339558 PEPMASS=243.207 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylputrescine-C7:0 (delta mass:112.0888) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC(=O)NCCCCNC(C)=O INCHI=InChI=1S/C13H26N2O2/c1-3-4-5-6-9-13(17)15-11-8-7-10-14-12(2)16/h3-11H2,1-2H3,(H,14,16)(H,15,17) INCHIAUX=RPUMFUCNWZOPNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339558 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339558 SCANS=1153 51.063744 1308.651733 51.085644 1317.9552 55.054733 2422.624756 56.965359 2229.865234 57.033974 2944.063232 57.208904 1403.252319 60.044968 3074.117432 62.169491 1305.143555 67.054443 2360.234375 69.033997 3471.7146 70.065437 3450.105469 71.049484 5836.808105 71.166992 1612.379883 72.044685 24143.771484 72.081085 34620.289062 79.054527 8686.499023 81.070084 18554.648438 83.048775 1995.722412 85.065063 1726.329102 90.948235 1740.331177 91.054375 1537.204834 93.07003 3813.348389 95.048988 4943.44873 95.085663 28694.060547 97.064781 3587.428223 99.043976 8874.015625 99.080345 3077.462891 99.199478 1718.355957 101.023338 1984.005859 101.059723 2212.735596 105.06987 15081.977539 107.085304 8743.713867 109.064911 5711.063965 109.101326 2613.459473 114.091415 222243.453125 119.085663 3280.124268 121.10112 3047.440186 123.080498 93377.367188 125.095993 16052.051758 130.122726 4161.583008 131.117935 6687.324707 133.065048 2736.178467 137.096207 3452.29834 139.0755 2018.261963 139.111969 2159.258545 141.091156 15219.412109 147.116653 3867.349365 149.023331 2485.355225 149.0961 10336.239258 151.075455 36230.871094 159.067963 3276.817871 161.096298 4497.461426 166.158829 2279.241943 167.106735 7603.949707 169.085968 10458.961914 184.169662 46775.632812 187.096252 14504.458008 189.127655 2164.068359 197.012375 2532.414307 199.063843 6398.101074 207.101379 2856.56543 207.137985 12737.557617 215.059113 7022.726562 217.074585 6854.167969 225.044449 2385.770996 225.111404 1931.526123 225.196457 4178.25 226.180267 3388.672363 233.06955 2579.923096 243.053314 11809.269531 243.121964 23122.974609 243.206894 207323.8125 261.065582 5888.507812 264.530731 1821.275757 END IONS BEGIN IONS TITLE=CCMSLIB00016339559 PEPMASS=243.244 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C10:0 (delta mass:154.1368) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NCCCCN INCHI=InChI=1S/C14H30N2O/c1-2-3-4-5-6-7-8-11-14(17)16-13-10-9-12-15/h2-13,15H2,1H3,(H,16,17) INCHIAUX=QYNFONKFEPXSAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339559 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339559 SCANS=1154 79.055145 6224.194824 81.07077 61311.164062 81.075241 5825.757324 83.049736 3144.652832 83.086494 9446.759766 84.081543 4008.343994 85.065697 6995.362793 85.101868 32282.109375 85.106087 3188.62793 85.79789 2480.713623 86.097404 10490.549805 87.100838 2877.24585 89.108208 15887.977539 91.055031 17978.498047 93.070442 6657.190918 95.06102 6926.656738 95.086357 69237.039062 97.065826 4308.459473 97.102142 6390.186523 98.060509 3842.719727 99.044991 3226.887695 99.080887 3917.000732 100.076347 4173.324219 101.060638 12348.336914 102.092026 16050.254883 105.034348 9240.240234 105.07077 13491.897461 107.086403 10741.810547 109.065681 4858.614746 109.076775 7864.132324 109.102028 11614.508789 111.081123 3829.842773 115.054855 3063.251465 120.231079 2600.863037 121.07679 7520.757324 121.101891 9615.206055 123.081604 2824.754395 123.117416 19160.533203 124.076553 6743.154785 125.072151 4947.477051 125.096283 4259.477051 130.065781 8374.735352 130.087814 3853.640869 135.117477 4981.831543 137.071472 26783.480469 137.080688 3741.226807 137.096741 4161.322266 137.133194 25365.570312 139.086761 3647.473633 144.04483 14041.65918 144.080383 3267.394775 145.076752 4133.984375 149.107864 28561.455078 149.13324 9215.541016 151.051025 10373.717773 152.058609 37496.125 155.143539 213688.125 156.069122 12216.758789 156.080811 4691.521973 158.060303 6551.396973 159.092331 5330.876953 160.112717 25533.072266 163.148224 5604.343262 165.066513 71695.476562 165.078964 5910.005859 165.102356 6025.397949 165.127136 2760.172852 167.145264 2996.131836 168.175751 2991.918945 170.097382 8428.273438 171.092697 8561.610352 172.086746 12858.478516 173.07399 4576.001465 173.108688 3342.983398 179.082108 22173.917969 183.093353 3875.275635 184.063446 255208.734375 184.076614 30556.181641 184.170456 7320.986328 185.071747 57621.933594 186.747284 3885.042725 187.088654 7131.818359 187.123764 63393.328125 189.164764 5861.286133 197.108017 12369.09375 198.092834 4318.936035 198.13089 3842.722412 199.08728 175576.71875 201.103333 7403.342773 202.085815 3469.701904 207.176086 3583.844971 208.143341 3025.963135 208.170624 5829.103516 212.201675 4444608.5 215.083328 5180.660645 215.118607 60134.808594 216.077179 15227.942383 225.066818 3292.919434 225.103851 10045.84375 225.139069 10664.892578 225.184265 4857.32959 226.217316 567525.6875 243.077835 258149.703125 243.11441 139253.28125 243.150238 229102.5625 243.186661 112009.515625 243.243881 1284210.5 247.63298 2696.145996 END IONS BEGIN IONS TITLE=CCMSLIB00016339560 PEPMASS=244.118 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C6:1 (delta mass:96.0575) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H17NO5/c1-2-3-4-5-9(13)12-8(11(16)17)6-7-10(14)15/h4-5,8H,2-3,6-7H2,1H3,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=IYALAKSHMIFMBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339560 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339560 SCANS=1155 50.009804 1069.713989 50.91441 1051.907715 55.018375 21058.039062 55.054684 5440.054688 56.049946 9674.837891 56.965267 1652.630005 57.034134 1303.789185 57.0704 8509.734375 60.044872 1689.382935 67.054649 10244.229492 69.033852 5397.305664 69.070213 565312.3125 69.964195 1082.709717 70.029083 1989.152344 70.065468 32064.089844 70.069351 1831.178711 70.073395 13943.680664 71.0495 2799.583252 72.081093 21305.941406 72.864708 1180.78064 73.02845 1195.581055 74.024139 1784.440552 79.054329 5279.925781 81.033455 1160.629028 81.070236 3056.244141 83.049515 1901.252441 83.085823 5211.119629 84.04454 325196.15625 84.08091 28579.390625 85.028496 15124.635742 85.041748 1293.671387 85.047783 11038.09375 85.064911 17015.480469 86.060287 1221.286377 86.096542 199294.28125 87.055031 1432.395996 87.099594 13384.456055 88.039421 6750.058105 90.055054 5146.382812 93.069626 1864.696899 95.012825 29987.623047 95.049255 21058.828125 95.085495 2802.896973 96.016052 1897.207031 96.044479 1438.858276 96.052666 1455.96814 97.028236 1711.342285 97.064873 253211.5 98.068176 10353.368164 98.096146 1535.641113 99.044167 8098.584961 101.059776 2575.49585 102.055023 177433.75 102.091225 11952.463867 103.058464 2767.870605 105.069984 1668.492065 107.085472 8595.651367 109.064774 6662.361328 109.100983 1937.546753 110.060326 1329.524292 110.071297 1318.447144 110.096428 1226.543213 111.080406 2068.917969 112.039368 120503.351562 112.075638 6747.06543 113.042839 13899.588867 113.059174 1571.788208 113.107124 2413.351562 114.055168 6754.049316 114.091164 5953.291016 115.021118 4681.568359 115.086555 5767.56543 116.070587 1704.962646 118.086037 2138.073242 119.085602 2473.647461 120.08078 5769.410645 121.101685 1500.508423 123.080635 5364.072266 125.096123 6226.909668 126.091377 12539.626953 127.075325 1202.755981 127.094765 1350.097412 129.06572 2414.189453 129.10231 11516.341797 130.049973 614555.0 130.086395 14561.373047 131.03392 1507.395508 131.053909 13201.429688 132.102036 15554.826172 135.080917 1651.215576 135.118179 1448.034668 137.096176 2315.019531 139.075684 1944.960571 140.10701 27806.587891 141.000732 2208.075439 141.091095 1618.802734 141.110031 4897.288574 142.049973 15641.293945 142.086227 3119.174805 144.081329 1205.016479 144.137115 1210.845215 147.044037 1853.694336 147.077103 2061.427979 148.060501 445203.96875 149.063843 10696.520508 149.096207 12046.225586 150.050278 2170.98877 151.074814 1416.744141 152.106461 9621.370117 153.090973 6720.338379 154.085861 6412.589355 155.090363 1424.234985 156.101685 2275.110107 166.086258 2009.499268 167.106537 5282.674805 168.101791 5592.532715 172.028046 1493.932983 177.196091 1356.671387 180.101868 14119.412109 180.137405 1763.569336 181.132599 1715.233154 182.080353 1726.939087 183.113678 1834.984619 184.097031 20253.273438 193.122238 1482.635864 197.128342 28211.402344 198.07106 1818.469604 198.09584 2848.359131 198.112579 70460.257812 198.1306 5235.51709 198.149063 2965.090576 199.116043 2240.312012 199.144028 2172.021484 200.091278 1731.344849 207.138138 7864.81543 214.146347 6651.662598 226.08638 6704.976074 226.107483 11022.901367 226.144119 7032.987793 243.087234 1905.078369 243.114243 4977.408691 243.135345 1840.945312 243.171844 2750.722656 244.117554 129225.546875 244.189743 2178.248047 244.22818 1455.290161 245.095062 2436.074951 245.126175 6318.941895 END IONS BEGIN IONS TITLE=CCMSLIB00016339561 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C9:4 (delta mass:132.0575) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=C=CC=CC=CC=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C14H17N3O/c1-2-3-4-5-6-7-8-14(18)16-10-9-13-11-15-12-17-13/h2-8,11-12H,1,9-10H2,(H,15,17)(H,16,18) INCHIAUX=OVHFUOGOIILWBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339561 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339561 SCANS=1156 51.295593 883.725952 55.054607 1971.536987 55.508808 1023.560974 56.66325 1021.329956 59.232685 1018.78064 66.692757 1075.544434 67.054489 1066.030029 68.049812 1433.336548 69.070213 7916.016602 69.602325 988.432983 70.065453 87425.992188 71.068962 1115.638306 72.08091 1281.629761 73.299332 967.27887 83.049232 1638.154541 83.060616 4170.763672 84.04454 4481.05127 84.080978 16707.199219 86.096535 178726.25 91.054443 2778.363281 93.070389 1494.888184 95.060417 349649.71875 96.057587 1807.36499 96.063828 8483.786133 101.059692 6054.495117 105.069931 28188.552734 107.634254 1170.832764 111.044159 6980.483398 112.086952 211134.703125 113.090492 4718.992676 116.070511 15351.365234 120.08091 2102.480469 123.081413 1078.507446 129.054474 2442.799805 130.065155 1329.334106 130.163971 1179.960693 132.10231 4929.165039 149.096405 1734.954834 151.075745 1461.340576 167.106934 4406.901367 197.071121 1178.757935 197.129364 1697.855469 198.112518 47808.300781 199.11647 2301.000244 209.11795 1772.503418 215.081863 40676.621094 215.101685 1885.675781 216.085037 13595.760742 221.095978 1081.811157 226.108658 26161.476562 226.135101 44457.707031 227.135849 1612.419922 229.110275 4488.26709 243.051331 2606.810791 243.076294 43258.632812 243.11412 2003.353394 243.149597 4081.111084 244.077164 16346.554688 244.145233 236098.96875 245.129852 10041.901367 245.151352 12294.405273 245.186417 9619.84082 END IONS BEGIN IONS TITLE=CCMSLIB00016339563 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C10:0 (delta mass:154.1352) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H25NO3/c1-3-4-5-6-7-8-9-10-12(15)14-11(2)13(16)17/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1 INCHIAUX=KMJDEJIZLJQIQI-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339563 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339563 SCANS=1158 55.054718 19067.974609 57.070335 587272.1875 58.073593 8105.734375 67.054482 111130.703125 69.070122 51126.140625 71.0858 893600.5 72.089081 23816.230469 81.070023 436021.0 83.085579 27842.757812 85.064766 19249.15625 85.10125 514807.46875 86.104424 11039.267578 90.054947 13302697.0 91.052521 16162.266602 91.058197 195680.515625 95.085464 513281.59375 96.08876 7174.398438 97.100822 6988.42334 137.132263 92842.515625 155.143036 378428.1875 156.146667 11773.291992 180.560379 10365.114258 189.564789 9722.990234 226.180801 23221.316406 244.190414 174865.21875 244.262833 8828.301758 245.192154 5260.049316 END IONS BEGIN IONS TITLE=CCMSLIB00016339564 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C7:0 (delta mass:112.0885) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C13H25NO3/c1-4-5-6-7-8-12(15)14-11(13(16)17)9-10(2)3/h10-11H,4-9H2,1-3H3,(H,14,15)(H,16,17) INCHIAUX=RRRLZGGTXIZFFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339564 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339564 SCANS=1159 55.054802 12397.608398 56.050144 3529.893555 56.965313 23385.556641 57.070347 146342.078125 57.073177 5053.540527 58.065601 3864.280273 60.525318 7484.648926 67.054626 10110.749023 69.070221 73320.585938 70.065468 10264.90918 71.085732 2905.873291 72.080986 3394.831299 74.096718 4027.277832 79.054581 3195.4021 79.712517 2304.626953 81.069908 15635.561523 83.085831 4616.330078 83.295761 2789.587646 84.080727 4185.347168 84.960007 10707.006836 85.06514 3703.037354 85.101295 568303.0625 86.060173 17174.773438 86.096489 4991204.5 87.094025 7767.333496 87.099701 111787.015625 88.075752 5680.932129 93.070137 3758.028076 95.085518 76752.046875 95.091461 2706.538574 100.075569 39566.402344 102.971329 2473.899414 105.069939 4290.581543 107.085434 12750.162109 109.101036 10117.541992 113.096054 456975.03125 114.099686 15337.102539 116.985413 2785.703613 118.086349 9131.298828 119.591553 2852.782471 120.080559 2722.167236 121.100807 3989.634033 132.101913 3237401.5 133.105377 89775.78125 137.784515 2842.054199 145.10051 3329.213867 147.104797 4374.326172 147.116272 3061.208984 152.058792 3008.277344 157.017807 3716.010254 160.064941 4023.790283 168.061737 2963.621094 169.069977 5140.394043 175.027649 9511.265625 177.043594 2878.30835 181.087738 4493.331543 182.074402 5634.380371 184.206497 3536.595703 198.185181 247431.65625 199.188263 12580.1875 202.092896 3963.581055 203.082825 4503.163086 204.090683 5264.009766 205.105713 5521.048828 210.565231 3509.338867 214.111603 12469.09375 214.614059 6032.429199 219.569809 11457.885742 223.11676 47990.890625 223.618378 22747.923828 225.617218 3149.854004 226.182434 35735.136719 226.216553 204788.84375 227.220428 13335.99707 227.921097 3920.511719 232.121811 37203.246094 232.623627 17406.160156 241.127808 5240.129395 244.140457 11661.824219 244.190384 41883.082031 244.227402 85476.484375 244.935379 4235.805664 245.191788 5082.90918 END IONS BEGIN IONS TITLE=CCMSLIB00016339565 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C10:0 (delta mass:154.1356) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H25NO3/c1-3-4-5-6-7-8-9-10-12(15)14-11(2)13(16)17/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1 INCHIAUX=KMJDEJIZLJQIQI-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339565 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339565 SCANS=1160 79.05471 4058.247314 81.070465 147528.84375 82.073875 11202.205078 83.086044 14039.193359 85.065315 8892.774414 85.101715 184907.5 86.105095 13440.050781 90.055458 4676565.5 91.052834 17192.677734 91.058739 182266.5625 92.059631 9192.802734 93.070297 7225.642578 95.085945 185702.796875 96.082092 2250.60791 96.089333 20576.667969 97.101494 20272.705078 98.104309 1528.665283 99.080734 2399.834473 103.054504 2679.655762 105.070549 6203.569824 106.114197 1625.640991 107.049248 1761.783936 107.086113 3224.854248 108.081612 1983.835571 109.101433 3576.717529 119.085403 2446.371094 121.101936 2217.089844 125.096275 18284.642578 133.101257 1836.249756 137.096939 1655.620972 137.132462 35797.703125 138.13562 5614.842285 139.11261 1762.074707 145.101227 1717.863403 155.142914 171590.53125 156.146576 24640.357422 162.043671 1981.313354 171.101532 2774.692383 180.174545 1935.668091 189.111908 13689.958008 196.113312 2072.598633 198.127594 25969.951172 199.131805 1990.052246 226.18013 14847.366211 227.180679 3109.061523 243.288422 1895.208984 244.133438 56690.300781 244.190536 103870.554688 244.262573 14857.126953 245.097778 2750.594482 245.134064 22202.21875 245.19223 23524.728516 245.223999 1950.950684 245.266266 2850.531494 258.161102 2163.213623 END IONS BEGIN IONS TITLE=CCMSLIB00016339566 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C10:0 (delta mass:154.1358) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H25NO3/c1-3-4-5-6-7-8-9-10-12(15)14-11(2)13(16)17/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1 INCHIAUX=KMJDEJIZLJQIQI-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339566 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339566 SCANS=1161 50.78072 1081.487671 55.054832 6080.577148 56.049686 961.395508 57.070438 76425.0 58.065643 1050.713013 58.986809 1124.77063 62.060608 1689.781372 67.054695 7816.58252 69.070312 4875.736816 70.065536 11838.263672 71.08593 65514.5625 72.081161 136547.40625 74.096672 1487.808105 74.272766 1000.351257 81.070168 27928.470703 83.085503 2399.71582 84.124382 1007.369934 85.064957 1273.468018 85.101433 37693.855469 90.05513 436003.0 91.054359 3348.037354 93.070122 1204.771606 95.079521 1808.269531 95.08567 35984.824219 96.088669 1672.385742 97.101059 2103.449219 100.075745 1159.048218 105.069839 1339.665161 109.101318 5023.062012 118.086395 92358.976562 119.085213 1099.830688 120.080933 36018.765625 120.089531 1804.857788 127.111855 11207.537109 130.049866 3416.621094 133.100967 1399.012939 135.167267 1125.269287 137.132874 7384.125488 147.076614 6436.791016 148.120285 1134.206055 155.143112 31096.373047 159.116302 1317.880737 174.137039 1313.349121 198.185944 8195.425781 200.143692 1273.586426 203.143265 5627.284668 211.048904 1079.613892 221.04837 2155.30127 226.181091 2978.904785 244.06073 3454.342285 244.1297 3600.968018 244.169342 1893.213257 244.19104 3207.90625 244.213364 8584.494141 244.263992 8173.683105 END IONS BEGIN IONS TITLE=CCMSLIB00016339567 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylornithine-C4:0 (delta mass:70.0412) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C11H20N2O4/c1-3-5-10(15)12-7-4-6-9(11(16)17)13-8(2)14/h9H,3-7H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t9-/m0/s1 INCHIAUX=UIRPWBRKGORPDP-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339567 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339567 SCANS=1162 55.018543 1577.396851 56.96516 15462.066406 57.033928 1052.053223 59.27404 1050.132202 60.081192 2202.797607 61.040009 1413.594238 64.207207 870.405884 67.054543 1069.48877 69.034058 1244.443359 69.070251 4869.875488 70.065376 197953.59375 71.049416 10840.620117 71.068871 1262.036377 72.08094 5149.255859 74.023857 2595.661865 79.054283 1716.545898 79.666649 1062.785645 80.84211 1089.876831 81.033127 1275.165527 81.070335 2422.947754 83.049156 7868.266113 83.085686 1705.360229 84.080704 10134.775391 84.959595 16742.625 85.023529 2360.782227 85.028458 48842.949219 85.064865 1967.944214 86.031761 2329.421143 86.059906 4069.118896 86.09642 9466.578125 88.075874 1544.508667 93.069931 1896.922729 95.049301 4235.157227 95.085632 1290.507446 97.064835 5145.124023 98.059929 2027.620361 99.043785 7961.82666 100.03907 2141.317871 101.05986 2234.628662 107.085548 2667.08667 109.101219 2150.670654 111.044075 5880.823242 111.080254 2589.892822 111.091789 2513.896484 112.075371 5503.458984 113.059654 1633.871582 114.066185 55805.917969 115.006554 1839.616333 115.086533 79961.601562 116.070694 12298.921875 121.064728 1365.048462 123.080795 1680.152466 125.059547 2755.997314 125.096008 5264.456055 126.021866 1324.669556 127.006927 5207.646484 127.075363 1353.511108 128.107025 2099.227051 129.054764 1298.79248 130.049896 1299.055908 130.086426 2809.344971 131.118561 1249.40271 132.102036 2729.377686 133.01741 1372.432739 135.080414 1704.055054 137.059357 1266.193726 137.095932 1139.794067 139.076004 2299.657715 139.086105 14814.916992 140.106888 145576.171875 141.022507 2828.520996 141.110779 2841.216553 142.032318 17727.306641 143.106949 6446.689941 144.081497 1624.798096 145.017151 1952.958252 146.045044 6363.399902 147.0327 4365.674805 149.096741 1694.311768 151.075195 2295.742188 153.054169 1680.4104 153.090729 1496.012817 153.422028 1106.495972 155.038147 4262.259277 157.097122 73481.101562 157.133728 12703.324219 158.080948 15787.832031 159.03273 8795.600586 161.096481 1195.324463 167.070374 1774.139771 170.026855 2723.946533 171.064865 1887.370728 173.012115 2215.013428 173.048386 8607.235352 175.107742 13361.392578 177.042709 1192.142944 181.053543 2608.670898 181.085724 4178.192871 182.117554 4498.388672 185.080887 10641.489258 185.129456 1288.281738 187.096176 25645.755859 187.111069 1575.633057 188.070648 4797.067383 190.321487 1259.254761 199.064041 151286.375 199.144592 2301.71167 200.067245 7155.475586 200.128296 5850.714355 203.138901 39805.546875 203.156387 2135.616455 209.080429 1399.689453 209.117126 1812.671265 217.074783 186150.734375 218.078445 9191.209961 226.14325 1316.258301 227.059006 43349.015625 227.092087 1882.191528 227.139526 13041.625 228.066849 2504.914551 228.159424 1936.285645 235.086227 15616.124023 244.154282 6912.829102 245.06955 64640.523438 245.099091 68045.796875 245.148315 16688.511719 246.073364 6211.724609 246.097885 1325.286133 246.109283 1270.830078 246.133301 4254.848145 246.170486 10526.433594 252.856659 1318.979614 263.08075 4418.756348 END IONS BEGIN IONS TITLE=CCMSLIB00016339568 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylornithine-C4:0 (delta mass:70.0417) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C11H20N2O4/c1-3-5-10(15)12-7-4-6-9(11(16)17)13-8(2)14/h9H,3-7H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t9-/m0/s1 INCHIAUX=UIRPWBRKGORPDP-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339568 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339568 SCANS=1163 57.034096 2187.237549 60.044804 1521.405273 61.01107 2229.371094 62.06023 1039.393311 70.065414 63837.050781 71.049332 4934.761719 72.0812 4104.864258 72.18528 952.173096 76.039459 2197.844482 79.05439 1382.793579 81.069832 1403.848999 84.080864 219567.109375 85.028526 2074.029053 85.084206 4444.117188 86.096504 1815.946533 87.026199 4866.281738 93.069557 1236.269897 95.084885 1197.041504 98.059486 1088.61084 98.096329 2238.883057 101.142326 944.177612 102.054497 1227.684326 106.047844 1265.173096 107.049217 1318.757202 109.028214 2071.808105 111.080757 1371.929932 112.075478 4550.313477 115.086548 33186.183594 116.070251 5131.958984 123.080185 1741.473877 124.08371 1244.442993 126.090256 1517.39978 129.093384 1508.450195 129.102203 24426.628906 130.049774 1160.873291 130.086029 11588.379883 133.031738 31380.970703 134.03537 9011.660156 135.026978 4350.081543 139.075394 6269.706543 140.106934 365587.40625 141.110352 14143.325195 142.032135 7350.779785 146.059875 6376.856934 147.112335 1694.854004 151.075348 1721.864502 152.07048 1287.254639 157.097458 25331.900391 157.133392 10354.012695 158.080902 6193.553711 166.086288 1670.124023 167.070816 1425.571167 170.027588 1303.293335 171.111832 3902.106445 172.096268 5128.858887 175.107315 5351.749023 178.081863 9086.40918 182.06398 14285.904297 182.079636 2063.849609 185.992676 1242.425537 186.076721 1902.915405 188.070435 19451.083984 189.123306 11263.476562 199.027191 2715.015625 199.144165 6821.675293 201.097672 2087.60791 203.139069 34316.015625 205.098694 1283.731079 210.058731 9054.805664 210.112152 1779.243774 227.139023 16890.628906 228.068848 28928.302734 228.090118 1296.386963 228.122101 2398.657471 228.160446 1710.009277 234.638947 1220.222046 244.065338 2004.44873 244.119492 2319.56665 245.031433 2065.679199 245.09314 2501.224121 245.14917 14612.124023 246.078354 2727.182129 END IONS BEGIN IONS TITLE=CCMSLIB00016339569 PEPMASS=245.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C6:0 (delta mass:98.0733) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C11H20N2O4/c1-2-3-4-5-10(15)13-8(11(16)17)6-7-9(12)14/h8H,2-7H2,1H3,(H2,12,14)(H,13,15)(H,16,17) INCHIAUX=NONGMLDQXRDGIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339569 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339569 SCANS=1164 56.050095 181431.4375 67.352081 29465.646484 67.412392 28532.394531 68.01149 37918.535156 71.085922 5190225.0 71.769722 34626.007812 72.089157 71270.101562 83.050064 44105.394531 83.060593 6218022.5 84.044586 11638049.0 84.064034 157142.53125 84.647003 32864.894531 85.028465 48065.980469 85.047867 159818.25 86.096519 46106.070312 99.080528 4365325.5 100.084145 139134.03125 101.07106 4135158.0 101.353981 39293.597656 102.054955 847829.8125 110.452286 39088.480469 114.991913 41612.148438 115.818901 35162.375 116.107117 7516254.5 117.110481 181405.046875 129.065979 17900424.0 130.050003 55659172.0 131.053635 1447311.75 137.330688 35690.976562 144.081085 38199.335938 147.076584 17551188.0 148.060196 41853.425781 148.080307 385372.375 176.464111 34959.683594 182.118408 223619.890625 199.144135 660773.5 200.128693 195155.53125 227.085037 169014.578125 227.139557 993557.1875 228.12326 1389437.375 245.149719 1437912.75 246.152847 58636.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016339570 PEPMASS=245.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C6:0 (delta mass:98.0737) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C11H20N2O4/c1-2-3-4-5-10(15)13-8(11(16)17)6-7-9(12)14/h8H,2-7H2,1H3,(H2,12,14)(H,13,15)(H,16,17) INCHIAUX=NONGMLDQXRDGIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339570 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339570 SCANS=1165 55.018391 11073.881836 55.054783 11496.119141 55.107414 3538.57959 55.706844 3936.411377 56.050037 54460.441406 57.070568 17390.552734 58.065769 4541.173828 58.946098 3427.080322 60.045021 41027.011719 60.081375 21122.539062 65.879929 3650.768555 67.054703 41206.632812 68.049751 6277.452637 68.472206 3853.925293 69.07029 108018.554688 70.029137 6687.40625 70.065529 35003.226562 71.049576 29868.896484 71.085945 274356.09375 72.081207 20000.535156 73.216385 4426.950684 74.096901 6039.860352 76.021576 5211.550781 76.039505 5639.814941 79.054459 50828.226562 81.034058 5518.325195 81.070145 1121124.25 82.065605 7017.431641 82.073578 19272.951172 83.049713 19554.785156 83.060616 817124.75 83.085716 5455.40918 84.044624 1547509.125 84.081009 592642.1875 84.598351 4020.670654 85.028603 264284.1875 85.047966 63350.910156 85.065041 30571.464844 85.083984 6840.958496 86.060104 36665.066406 86.096619 1450554.75 87.099945 49819.757812 88.039551 6051.691406 91.05442 23865.289062 93.070007 36420.757812 94.065323 7474.340332 95.04911 18359.568359 95.085869 42049.007812 95.649132 4419.847656 96.044632 27221.542969 97.065018 51832.410156 98.068321 23203.75 99.043716 6887.96875 99.080536 396658.65625 100.075813 10060.390625 100.083824 5089.504883 101.023567 6068.871582 101.07106 531168.3125 102.055054 120248.359375 102.074104 8077.735352 103.054451 17962.416016 104.070847 6271.192383 105.070045 37368.175781 107.049286 37837.878906 107.0858 39894.820312 109.065125 30986.958984 109.101128 7534.355957 109.706596 4256.513184 111.04435 10276.121094 113.05999 9134.003906 114.055099 33070.769531 114.091469 32520.681641 115.095375 19739.888672 116.107124 903969.125 117.069969 21069.919922 117.110626 18506.716797 119.08567 26059.833984 120.08094 24085.722656 120.08876 6792.750488 121.064919 8984.655273 121.101456 36817.800781 122.027161 10307.533203 123.080246 40958.898438 124.075912 8525.757812 124.400009 4360.583008 125.059998 9341.407227 125.096474 32351.160156 126.091583 26683.490234 129.065979 2399936.75 129.102753 31233.236328 130.050018 7259226.0 130.086197 90354.835938 131.053787 199612.015625 131.085831 27688.402344 132.054153 9741.955078 132.102005 110559.921875 133.064957 5372.941895 133.106003 38893.542969 134.105164 5962.669434 135.080704 28653.871094 135.11702 26689.816406 137.05954 20526.453125 139.075745 5203.623047 141.055283 4547.367676 141.06546 5159.325195 141.09137 23930.03125 143.118423 20445.328125 144.080841 65252.554688 144.102081 5047.788086 145.101898 34538.289062 147.076599 2566968.5 148.060944 10728.625 148.08046 47487.921875 149.08606 5637.949707 149.096405 44994.492188 151.075836 33693.882812 151.112091 7398.709961 153.091797 6291.918457 155.070953 5671.506836 155.087189 6140.001465 157.076401 145440.75 158.061234 54448.472656 158.079697 4893.679688 158.117477 8211.009766 161.096497 8435.352539 162.099792 24307.003906 163.075882 17682.955078 163.112122 36243.960938 164.143219 7954.094727 165.091187 5347.725586 167.106918 11319.675781 168.101929 56455.039062 170.046616 5694.26709 170.05986 38144.21875 173.096558 19644.314453 175.086914 29674.509766 175.144638 28924.373047 179.108093 4754.412109 180.110703 11408.012695 180.138702 7314.669434 181.016754 8539.178711 181.122452 11748.100586 182.118607 40060.0 182.154129 258298.96875 183.157806 5874.682129 185.081528 7504.368164 186.112701 25217.496094 187.096451 30332.007812 190.094345 11637.514648 191.107254 53779.574219 192.138641 24723.626953 197.129517 9420.871094 198.112946 17482.654297 198.131577 53572.992188 198.149368 44891.539062 199.028122 21106.322266 199.087418 22288.679688 199.144699 77018.46875 199.180511 36957.542969 200.073517 4798.151367 200.128891 31333.087891 203.082428 28795.476562 208.104736 7091.116699 209.117661 54717.808594 210.148987 105123.195312 218.12944 6286.067383 226.10791 6096.933594 227.0867 57668.976562 227.14032 124176.960938 227.175217 16207.557617 228.123688 194440.265625 228.158218 49625.613281 229.125427 5885.843262 244.096558 29710.439453 244.11821 14016.788086 244.156708 9265.859375 245.098862 38814.324219 245.128326 20085.476562 245.150162 210444.84375 245.186295 174147.171875 246.150162 7936.439453 246.17067 104343.578125 246.208893 6409.414551 END IONS BEGIN IONS TITLE=CCMSLIB00016339571 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C5:0 (delta mass:84.0574) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) INCHIAUX=RPAVTHDZANYLNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339571 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339571 SCANS=1166 83.049324 61062.136719 85.064896 339307.625 91.054092 14825.34668 102.09137 462538.5 103.054207 44039.238281 115.054123 71711.796875 117.057014 20164.710938 117.069977 256648.609375 118.065331 44608.3125 128.107178 223469.3125 132.080841 75515.179688 143.073334 143141.734375 144.080765 41255452.0 145.063721 15490.581055 161.107361 3693985.75 172.075516 272706.3125 174.056915 12602.685547 186.090591 22090.509766 200.144363 18929.976562 216.138321 23075.142578 228.138321 1738322.375 245.16481 1942650.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339572 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C5:0 (delta mass:84.0574) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) INCHIAUX=RPAVTHDZANYLNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339572 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339572 SCANS=1167 57.070381 1513.549805 63.912876 1458.505981 74.947479 1333.541504 79.4767 1259.842773 144.08075 60733.214844 144.092148 3218.228027 145.084076 4828.658203 160.045532 1419.610229 161.107437 2858.418945 177.573227 1621.803833 226.216721 1702.819702 246.243561 4135.074219 END IONS BEGIN IONS TITLE=CCMSLIB00016339573 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C6:0 (delta mass:98.0727) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO5/c1-2-3-4-5-9(13)12-8(11(16)17)6-7-10(14)15/h8H,2-7H2,1H3,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=URFOBMAEWASLQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339573 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339573 SCANS=1168 55.018242 3244.913086 55.054813 3189.183105 56.049969 3164.473145 57.070297 1251.450073 61.040062 18317.558594 61.301155 1169.890625 62.908005 1279.637939 63.671024 1231.363403 67.054581 15574.477539 69.033714 2196.23877 69.070213 16748.642578 70.065414 13246.103516 71.049538 6946.322754 71.085823 121354.632812 74.09687 2359.346924 79.054367 13969.649414 80.057877 1151.34668 81.033325 1776.571899 81.070053 15077.948242 83.04921 8134.704102 83.060501 1758.09668 83.085617 2073.285889 84.044495 256584.1875 84.080826 1564.389282 84.959702 8692.487305 85.028625 10264.743164 85.047546 4760.858398 85.064751 10144.111328 85.46772 1099.106323 86.060158 19410.951172 86.096504 184776.1875 87.044113 96100.195312 87.049568 2352.654053 87.099884 2783.566895 91.054253 22870.234375 93.069977 14697.314453 94.07312 1665.393799 95.049316 8905.398438 95.085602 10536.147461 97.064842 12354.993164 97.07 1261.726685 98.059959 7335.248047 98.986313 2518.768555 99.04425 2666.691162 99.080437 75610.5 100.083443 2253.912109 101.059608 5653.598145 101.98613 2405.622314 102.054947 174409.5 103.058807 1689.203125 105.069679 14024.449219 107.049034 16014.651367 107.085388 12640.625 108.051964 1441.761353 109.064598 6631.912598 109.101288 2736.408936 111.044098 17318.294922 111.080536 1893.053833 112.046722 1810.539917 113.059639 3071.46875 114.054977 146578.984375 115.038979 66767.53125 115.051491 1476.401978 116.997093 4865.052246 117.069817 96265.273438 118.073227 2390.095703 119.085571 22507.666016 119.997414 2440.050537 120.080627 8805.867188 120.088348 1760.229126 121.064865 2816.256592 121.101082 47485.679688 122.104401 6739.371582 123.080711 2193.732666 123.116753 2084.002197 125.059723 15190.235352 125.095734 2542.744141 126.055077 5409.156738 128.070511 1341.475586 129.055771 3727.772217 129.066391 8714.219727 130.049911 552036.5625 131.034134 1772.650146 131.054062 10499.413086 131.085602 22572.072266 132.101898 72320.46875 133.049484 9127.585938 133.064987 5343.668945 133.101028 15085.071289 135.007828 2576.389893 135.080093 2929.987793 135.116714 22054.753906 136.07579 2542.695068 136.119888 1572.551636 137.096008 2670.416016 139.111588 2021.220215 144.080811 5249.804688 144.99202 15903.75293 145.064545 1709.690918 145.083679 1473.436401 145.101288 28526.578125 146.104263 3064.909668 147.080597 16847.414062 147.116684 13669.163086 148.06044 411331.78125 149.063751 8780.045898 149.096222 19382.972656 150.099579 2921.694336 151.075485 11598.730469 151.111801 11289.762695 153.09111 2660.710449 154.07428 1536.369995 154.12236 10538.491211 155.085907 8813.073242 157.075058 1666.930298 161.095459 1434.332642 163.002655 47384.808594 163.075562 1868.237305 163.111725 61318.730469 164.11528 11703.686523 164.195679 1561.900024 165.090927 11766.566406 167.070694 1726.080688 167.106522 24606.578125 168.110657 3041.349609 169.086838 1910.250488 169.121841 1381.869995 170.059937 17913.345703 171.064285 2125.683838 171.102081 1542.793335 173.095886 24649.71875 174.09996 3184.170654 175.075424 9143.813477 175.111771 7099.743164 181.012878 5646.575195 181.122513 18296.134766 182.117462 155745.5625 183.120819 5545.152832 185.11734 9849.535156 189.599823 1325.655151 191.106674 93836.625 192.10997 23447.330078 193.085815 8332.029297 193.122284 8855.158203 200.128128 38611.417969 201.112289 1914.790283 205.024521 2505.281494 209.117523 31002.548828 210.111435 17761.296875 211.096329 7125.532715 211.132492 6850.649414 227.12822 27211.3125 228.122772 38185.5625 228.158554 1619.296997 245.095535 1339.58313 245.133118 8461.547852 246.131271 20232.154297 END IONS BEGIN IONS TITLE=CCMSLIB00016339574 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C6:0 (delta mass:98.0729) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO5/c1-2-3-4-5-9(13)12-8(11(16)17)6-7-10(14)15/h8H,2-7H2,1H3,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=URFOBMAEWASLQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339574 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339574 SCANS=1169 53.666428 905.371399 55.01841 1629.135742 55.054943 5148.095215 56.05006 2550.36084 56.965324 1956.629761 57.070499 1834.303589 59.049637 12595.550781 60.044949 1350.346436 61.040203 976.756226 62.060474 980.410461 64.712097 979.189697 64.716057 963.400879 67.054588 4899.247559 69.033936 5170.27002 69.070145 10957.313477 70.065475 23101.363281 71.049606 1799.899414 71.085854 15228.794922 72.081116 15910.808594 73.028755 1399.439819 73.064911 945.888245 79.054604 10005.756836 81.070084 94946.179688 82.065659 1098.196655 82.073425 1276.456421 83.049477 1480.25647 83.085754 1134.409912 84.044563 76069.820312 84.080803 2796.236084 85.028519 2534.023682 85.065002 2766.406494 86.060211 1189.388916 86.09655 64896.226562 87.04425 13518.777344 87.099983 1754.945435 88.03965 1660.746338 89.023926 1334.807129 91.054398 2024.646606 93.06987 10352.991211 94.073326 1154.834717 95.049461 1631.497803 95.0858 5493.964844 97.022858 1772.819336 97.065086 1957.715332 97.101227 1650.926025 99.043922 1573.649902 99.080521 17826.794922 100.021774 1726.370483 100.076065 1550.558838 101.0597 4618.032715 102.048294 2118.018555 102.055054 63424.550781 105.070221 2653.889404 107.049103 4201.844727 107.085808 4647.001465 109.065086 1604.537109 109.101357 5501.505859 111.116707 2537.624268 113.059761 1193.424316 114.055069 14734.009766 115.039124 9537.979492 117.069946 1403.130493 118.065239 1106.322876 119.085526 4620.689941 120.080902 19631.185547 120.08873 1388.786255 121.064766 5653.87793 121.083939 1353.826416 121.101288 28126.226562 122.104622 6793.645508 124.0868 2066.469482 125.06012 2583.271729 125.095802 2338.308838 126.054909 1374.058472 130.050003 195735.96875 130.065735 5808.333496 130.086777 1918.009888 131.034271 1749.99646 132.102005 9740.223633 133.049438 1140.098511 133.101547 1375.69873 135.080353 1998.073364 135.116989 10525.530273 139.111694 18765.679688 140.528503 7950.753906 144.04538 1460.293945 144.081314 2022.239258 145.101562 7235.063965 146.117691 1841.388794 147.080124 1454.337891 147.117462 1197.896484 148.060562 195604.734375 149.046326 1300.026123 149.062988 4479.154297 149.096069 1980.676025 149.533524 17740.613281 150.035324 2567.682373 154.074081 6081.222656 154.123062 1750.837402 155.126297 1827.206421 156.138809 14588.887695 158.060272 5306.315918 158.538712 1487.440308 159.092026 1353.233398 160.075836 2751.152588 163.111801 15444.701172 166.377411 1209.627686 169.086731 1205.71167 172.11203 1461.963623 172.133484 2497.109863 173.096466 1537.929688 173.13739 6455.234863 181.122681 6134.21582 182.117661 23473.628906 182.154068 11039.086914 184.133133 14736.550781 185.117645 1819.686646 187.112213 1276.370728 188.071091 2714.663086 191.106384 1551.02063 193.122162 1885.597778 199.088486 5085.148438 199.12323 2727.699951 200.071548 1555.467407 200.128113 10057.322266 200.165222 9069.081055 210.149048 2137.705566 214.105606 1525.138672 217.133636 2168.845703 223.027298 1569.124634 223.093079 1581.675171 224.568954 4965.998047 227.083389 1827.668701 227.127457 11720.538086 228.066254 2069.739258 228.105606 8302.383789 228.159973 2222.031006 229.134171 1337.533936 245.094879 8332.568359 245.133026 31942.253906 246.075333 8694.640625 246.132584 8248.181641 246.148621 15019.268555 247.087799 2711.530518 247.110504 1846.430176 247.145737 10299.274414 262.039642 11128.204102 END IONS BEGIN IONS TITLE=CCMSLIB00016339575 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C6:0 (delta mass:98.0735) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO5/c1-2-3-4-5-9(13)12-8(11(16)17)6-7-10(14)15/h8H,2-7H2,1H3,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=URFOBMAEWASLQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339575 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339575 SCANS=1170 52.999683 2638.061035 55.018494 3616.626465 55.038624 2401.634521 55.054817 16400.150391 56.050049 18785.708984 57.034142 4823.466309 57.134003 2022.675049 59.607815 2143.564453 60.045143 10516.164062 65.969025 2107.929199 67.054611 24639.140625 68.220047 2594.925537 69.033722 4695.804688 69.070381 21132.339844 70.065521 11491.612305 71.049568 10469.31543 71.085915 374637.3125 72.08934 4556.995117 75.2062 2730.061523 79.054565 26682.375 80.241264 2799.168701 81.033783 3735.297852 81.070129 47632.851562 83.049416 12515.260742 83.060875 5051.059082 83.085747 5195.78125 84.044601 737442.4375 84.081108 4573.666992 85.02874 27529.636719 85.047859 10257.904297 85.06488 10525.952148 86.096352 5582.665039 87.04438 3726.667236 91.054314 164120.59375 91.111702 2740.513184 93.070015 52873.234375 94.073067 3252.336182 94.621788 2285.986328 95.049416 14745.970703 95.085587 33927.402344 96.579254 2339.191406 97.028664 2953.247559 97.064774 12128.972656 99.043991 12926.801758 99.080544 297234.125 100.083321 8376.84375 101.071198 6163.21582 102.055061 538534.0 103.058136 3659.15918 105.069962 26533.714844 107.049271 22440.695312 107.085678 29500.539062 108.052269 2613.567627 108.0895 3586.195557 109.06485 12693.798828 109.101555 29617.070312 111.044296 5012.149414 111.116898 16278.464844 112.075706 2555.5979 113.059929 6343.64209 115.038948 14886.915039 117.070061 17125.519531 119.085922 21921.527344 120.080856 12791.078125 121.065063 14845.282227 121.101303 125057.921875 122.104668 13549.600586 123.080322 12114.916016 123.116737 16106.490234 125.060074 11134.456055 125.096115 6114.169922 128.987549 2735.002197 129.065811 99968.382812 130.050034 1831698.875 131.03476 9945.113281 131.053513 35927.183594 131.085739 23586.804688 133.064774 4145.697266 133.101273 51382.671875 135.080673 44997.316406 135.116776 31748.576172 135.32077 3098.316162 136.075745 79860.179688 139.075531 4188.871094 139.112061 44861.835938 140.115036 4234.51123 142.123184 4438.022949 144.081146 5052.855957 145.064575 3076.171875 145.101471 37370.238281 146.10495 10303.391602 147.080505 12507.355469 147.116714 10607.286133 148.060562 1479246.125 149.064056 28472.361328 149.096024 20048.076172 150.100983 3256.345459 150.128311 6387.505371 151.075455 15270.208008 151.112 94965.828125 152.114807 4287.884766 153.091049 22286.53125 155.070679 3820.687256 157.101013 4597.026367 159.083603 6083.658691 163.075623 32004.005859 163.099365 4601.493164 163.111954 72048.851562 163.149017 3388.26709 163.570023 2965.617188 164.115143 13486.754883 165.091278 5165.836426 167.072739 24975.509766 167.085922 3530.687988 167.106598 5261.881348 168.138504 48059.53125 169.086151 13145.585938 169.122833 16586.433594 170.060104 17471.617188 171.062576 3165.712158 173.096237 14505.124023 179.106583 3615.588379 181.086349 10289.209961 181.122391 36806.054688 182.115952 2975.656738 182.153931 5860.306152 183.11731 3943.746582 185.101501 3397.489258 185.117325 13751.799805 185.132172 3680.952881 186.030273 10940.128906 186.12114 4388.300781 186.148865 11386.533203 187.113098 3296.311035 191.106888 40157.351562 192.110306 11974.013672 193.08606 3023.026855 193.12323 20516.160156 199.061569 3511.169189 199.096786 3585.860107 200.128418 18559.007812 201.033752 3557.670654 202.041992 14188.983398 203.034042 4035.718018 203.107986 2713.814453 204.039261 2503.677979 209.117355 23766.662109 209.153748 2916.505859 210.149261 41956.589844 211.132858 9616.513672 214.017044 14723.181641 217.072327 12407.916016 227.128082 37291.410156 228.063629 2806.207764 228.10318 2937.690674 228.124405 23625.988281 228.15947 93913.914062 229.087952 4750.342285 229.163635 3896.993408 230.073364 1532707.375 245.067108 59976.277344 245.137817 76584.109375 246.070251 23556.3125 246.134186 45965.285156 246.171143 3312.220215 246.206512 10710.742188 247.075699 2657.725098 247.099533 34844.167969 247.138397 4774.024414 247.16835 3393.595215 249.752335 2859.696777 END IONS BEGIN IONS TITLE=CCMSLIB00016339576 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C8:0 (delta mass:126.1042) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H23NO4/c1-3-4-5-6-7-8-10(15)13-11(9(2)14)12(16)17/h9,11,14H,3-8H2,1-2H3,(H,13,15)(H,16,17)/t9-,11+/m1/s1 INCHIAUX=LHZLVRUEGMKPKV-KOLCDFICSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339576 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339576 SCANS=1171 50.747326 1730.891846 55.05471 2494.464355 55.702774 1524.351807 56.049866 190138.453125 57.070255 724206.125 59.049412 3448.432617 62.117161 1583.05896 63.345493 1660.120728 65.11496 1736.881714 67.054428 49190.539062 70.083725 2150.247803 74.023796 54062.589844 74.060165 1155445.625 74.09639 4222.726562 81.069763 2868.161865 83.085472 6068.068848 84.044312 25428.984375 85.028389 12037.422852 85.064705 3646.13501 93.069962 2188.993408 100.111794 4439.544922 101.115211 2385.873047 102.054794 874511.1875 109.10099 95058.828125 120.065285 2338690.25 123.524071 1878.54187 127.111465 375200.375 129.102249 2011.83667 152.143143 9383.503906 182.153473 33788.613281 187.04953 2924.162109 200.164581 16466.730469 210.14856 31549.691406 227.332016 2332.581055 228.159073 189555.0625 229.142685 5859.168945 246.168686 34232.183594 246.243378 2268.787354 END IONS BEGIN IONS TITLE=CCMSLIB00016339577 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C9:0 (delta mass:140.121) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-2-3-4-5-6-7-8-11(15)13-10(9-14)12(16)17/h10,14H,2-9H2,1H3,(H,13,15)(H,16,17) INCHIAUX=VNEMFNNZNAOFOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339577 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339577 SCANS=1172 79.052719 501.915802 79.053383 3402.680664 79.054047 7866.842285 79.054718 12505.084961 79.055382 13009.826172 79.056053 8613.68457 79.056717 4291.180176 79.057381 1079.857178 81.06517 151.797165 81.065857 2254.520508 81.066551 6385.696289 81.067245 7732.930664 81.067932 14183.884766 81.068626 51323.140625 81.069321 168914.703125 81.070015 307491.1875 81.070702 428046.5 81.071396 362441.625 81.07209 218776.328125 81.072784 86414.8125 81.073471 24805.832031 81.074165 9476.796875 81.07486 7801.345703 81.075554 3107.100098 81.076241 1473.566284 83.084152 678.959534 83.084869 1850.924072 83.085587 4365.79248 83.086311 6357.262207 83.087029 5668.939941 83.087746 3306.997314 83.088463 1403.295532 83.08918 510.366211 88.033508 432.005249 88.034294 1675.141113 88.035072 3228.481934 88.035858 4577.92334 88.036644 5278.847656 88.037422 17850.496094 88.038208 66931.640625 88.038994 143738.640625 88.03978 226431.234375 88.040558 232932.375 88.041344 152540.953125 88.04213 75757.695312 88.042908 22339.841797 88.043694 7588.651855 88.044479 5451.419922 88.045265 3140.562744 88.046043 833.820435 92.30127 1140.69165 92.302109 1869.796387 92.302948 2200.167236 92.303787 1964.279663 92.304634 1266.617798 95.082642 122.833588 95.083519 1448.806274 95.084404 5981.145508 95.085281 11410.323242 95.086159 16426.283203 95.087044 14550.525391 95.087921 8828.615234 95.088799 3520.859375 95.089676 626.929688 97.098145 804.338135 97.099052 3345.90332 97.09996 12175.765625 97.100868 23810.486328 97.101776 35127.019531 97.102684 32204.111328 97.103592 20050.074219 97.1045 8583.164062 97.105408 2227.952881 97.106316 825.952698 98.14193 1005.733887 98.142853 1968.66687 98.143776 2346.297852 98.144699 1879.243286 98.145622 1016.524292 106.042068 5172.730469 106.043106 13482.344727 106.044144 30840.185547 106.045174 39263.179688 106.046211 55889.726562 106.047249 191207.390625 106.048286 659367.125 106.049316 1270391.25 106.050354 1869821.625 106.051392 1713175.875 106.052429 1066191.125 106.053467 469999.625 106.054497 135349.703125 106.055534 50783.429688 106.056572 41901.101562 106.05761 21738.921875 106.05864 7668.742188 106.059677 2963.343994 123.105301 292.691193 123.106598 2227.426025 123.107895 4094.847412 123.109192 9367.605469 123.110489 13408.527344 123.111778 16856.925781 123.113075 56578.601562 123.114372 202783.21875 123.115669 410937.90625 123.116966 628556.75 123.118263 611540.25 123.119553 390197.0 123.12085 184322.953125 123.122147 53719.292969 123.123444 19622.972656 123.124741 15936.177734 123.126038 9803.817383 123.127335 4318.808105 123.128624 1797.22583 141.123062 1167.013062 141.124649 2845.923584 141.126251 4653.64502 141.127838 5452.660645 141.129425 4631.036621 141.131012 2706.804688 141.132599 919.355469 172.370026 1116.080688 172.372177 2283.914795 172.374329 3160.763916 172.376465 3103.029053 172.378616 2170.749023 172.380768 1021.026428 182.147186 1075.88562 182.149521 4444.82959 182.15184 8104.681641 182.154175 11042.384766 182.156509 8829.511719 182.158844 5061.438965 182.161179 1628.48999 182.163513 683.877441 185.91951 1434.965454 185.921921 1935.680298 185.924316 2145.719727 185.926727 1873.454834 185.929138 1167.48645 200.155807 260.536438 200.158493 2312.200684 200.161179 5633.782227 200.163864 9225.183594 200.16655 9549.292969 200.169235 6151.977051 200.171921 2980.882812 200.174606 854.038696 228.143646 611.112549 228.146912 1810.712524 228.150192 7021.069824 228.153458 22577.8125 228.156723 40009.429688 228.159988 53819.753906 228.163269 43447.566406 228.166534 25640.185547 228.1698 9176.669922 228.173065 2405.081055 228.176346 654.487305 229.133987 1069.361816 229.137283 2557.861084 229.140564 5904.67627 229.14386 7334.899902 229.147141 5534.277832 229.150436 3116.937256 229.153732 1021.244141 246.153244 405.443848 246.156906 3314.806152 246.160568 14015.357422 246.16423 32822.78125 246.167892 53190.738281 246.171555 58381.6875 246.175217 40109.089844 246.178879 21195.982422 246.182556 6861.790039 246.186218 2412.85791 246.18988 1185.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016339578 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C8:1 (delta mass:124.0887) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C16H23NO/c1-2-3-4-5-9-12-16(18)17-14-13-15-10-7-6-8-11-15/h6-12H,2-5,13-14H2,1H3,(H,17,18) INCHIAUX=PAAONCPUVXGURK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339578 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339578 SCANS=1173 77.039513 188.0 79.05397 322.0 81.070343 92.0 95.04892 164.0 97.101425 93.0 103.053185 879.0 105.06974 11611.0 106.074112 1380.0 122.09687 346.0 124.087395 170.0 130.065201 191.0 148.075623 389.0 190.121048 133.0 246.185638 567.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339579 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C5:1 (delta mass:82.0416) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) INCHIAUX=FVYQEZHJPQIKGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339579 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339579 SCANS=1174 50.079903 1000.877625 53.038944 1241.796753 55.01852 1662.87793 55.054707 148159.109375 55.241371 1145.967407 56.058144 1458.459839 56.965305 1505.087036 57.070393 2645.154053 59.049603 5181.911621 64.781693 1121.272461 67.054657 5141.163086 69.033623 1711.74585 69.070114 10779.701172 70.065437 18440.458984 72.081017 24581.052734 75.026459 2080.322998 77.038727 1142.948975 78.122475 1092.321289 79.054329 1627.410034 81.069908 9101.62793 83.049255 192997.109375 83.085754 9961.694336 84.052696 5153.243164 84.080925 5892.837891 85.064888 4538.307617 86.096527 7111.94873 87.044281 10280.051758 91.054039 9532.083984 93.069763 4928.904297 95.049248 2664.252441 95.085762 1665.656006 96.080673 13650.158203 97.064682 5893.048828 98.068153 1235.067627 103.054161 33674.488281 105.069946 5351.424805 107.04908 1726.722534 107.085526 5039.974609 109.065475 1372.212402 109.101219 5554.344727 116.070427 10268.551758 117.069801 2605.812988 119.08519 1617.082886 120.080795 803561.8125 121.064865 1691.01355 121.084274 25600.626953 122.06041 2228.047119 123.116646 1997.847534 124.075699 61473.910156 124.086739 17939.525391 126.091408 11564.256836 130.086884 1620.019653 131.026932 27963.132812 131.049133 410944.21875 132.052429 16800.970703 133.101364 20030.453125 134.10463 5943.247559 135.080948 2068.140869 135.09137 2984.054443 135.116501 1580.864868 136.095673 1207.130737 143.08577 1792.773071 146.059875 26442.216797 149.023117 1187.975098 149.059647 10643.457031 151.111389 8841.125 159.116638 1622.468506 161.095871 7751.438965 166.086288 270766.90625 167.090546 9530.333008 179.081909 6356.417969 179.106522 8808.893555 180.109283 1562.911743 189.090698 1977.943359 192.064514 9189.810547 202.099548 18134.703125 202.122528 70622.609375 203.126587 2445.505371 215.127441 6478.081055 216.575226 1317.344727 217.085846 8215.880859 218.960983 1332.347168 230.118561 7300.113281 247.130478 2019.540527 247.168411 1912.413574 248.070969 44698.960938 248.105453 8194.121094 248.124619 14945.276367 248.164734 3012.655273 248.199905 1638.427612 249.077942 2132.792969 249.109558 13913.016602 256.234955 1348.327026 END IONS BEGIN IONS TITLE=CCMSLIB00016339580 PEPMASS=248.131 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C6:0 (delta mass:98.0729) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) INCHIAUX=WUVVOUFAPBDGTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339580 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339580 SCANS=1175 52.820442 2092.586426 53.990242 1939.706909 55.018276 2890.297607 55.054665 11597.897461 56.049915 564662.875 56.965221 13770.197266 57.033878 4201.859863 57.053291 6529.480957 57.07037 2488.065186 58.995476 3600.579834 61.010983 135029.90625 67.054535 3719.77832 68.71138 2400.463379 69.07019 5012.785156 71.08577 479731.78125 72.081017 4751.222656 72.089081 6589.674805 73.028641 2490.337646 74.024055 4763.907227 74.060295 24307.425781 75.19017 3083.40332 79.054359 4474.291016 81.070023 17886.261719 83.085808 4388.341309 84.04425 2984.14209 84.08075 46056.664062 84.959892 3303.662354 85.028397 4325.354004 86.096458 64428.953125 87.026352 17437.710938 87.09993 4038.038574 91.054291 5482.780273 93.069626 6518.91748 94.041275 6224.794922 95.049088 19403.835938 95.085625 6865.378418 98.096306 6657.521973 99.080376 348364.65625 100.083519 5767.397461 102.054878 119034.070312 104.052757 2117512.75 105.056358 35998.722656 105.070259 3089.923584 107.085579 12233.235352 109.064407 3219.374756 109.10067 5288.292969 112.04863 3815.191162 112.112251 3727.957275 117.070023 4265.081055 119.085236 6947.494141 121.100899 4969.933105 123.043922 15425.357422 124.11203 24652.015625 125.005325 12746.510742 131.084656 4782.76123 133.031677 1033302.625 133.101196 3633.247803 134.035782 20058.984375 135.117416 3541.397705 135.549179 6035.566895 137.096191 2857.281006 150.058319 2550320.5 151.061798 63362.71875 154.122574 178591.6875 155.126343 6155.135742 159.115753 2995.918945 175.07341 3384.50415 175.147446 2963.36499 180.396851 2941.510986 181.086197 3681.494141 184.969055 13222.513672 185.597275 2802.407959 187.146896 3889.428955 189.090408 24873.621094 200.12793 551187.5 201.13063 30855.773438 202.1259 88964.421875 203.05899 34612.511719 203.106613 4771.074707 215.158447 10084.432617 217.157089 4744.610352 221.06987 19036.136719 224.027206 3060.245361 228.641968 3236.88208 228.803055 3058.631348 230.121368 18111.851562 231.103149 4439.564453 235.060471 3247.661133 248.13121 29594.296875 249.11026 22562.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016339581 PEPMASS=248.202 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C8:0 (delta mass:126.1051) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NCCc1ccccc1 INCHI=InChI=1S/C16H25NO/c1-2-3-4-5-9-12-16(18)17-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3,(H,17,18) INCHIAUX=NZINLPSOYSUCME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339581 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339581 SCANS=1176 79.055016 677.0 95.050369 216.0 103.054291 847.0 104.057266 83.0 105.070526 13146.0 106.073586 901.0 107.074478 86.0 109.103188 167.0 122.098427 295.0 124.07885 82.0 131.087463 88.0 142.026306 176.0 144.140228 374.0 146.031982 181.0 146.536118 145.0 147.039154 75.0 154.047943 743.0 154.55014 103.0 155.038712 99.0 156.042053 115.0 157.105515 108.0 163.052673 928.0 163.552734 222.0 165.555298 371.0 166.055878 126.0 200.590546 82.0 229.018204 188.0 247.031662 563.0 248.033096 195.0 248.199539 313.0 260.035492 98.0 265.038269 680.0 266.04425 167.0 291.094971 99.0 295.088135 117.0 303.084015 78.0 309.104614 335.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339582 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C5:0 (delta mass:84.0569) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) INCHIAUX=YXQLJEQFZUMUPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339582 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339582 SCANS=1177 79.054573 1052.810425 81.033516 11748.179688 83.049103 1238.161987 85.064796 26593.148438 86.059929 5083.962891 91.053894 1777.677002 93.069481 3554.675049 94.064857 1499.824097 95.049019 5536.660645 97.064888 1418.489746 98.059753 3698.573975 103.054008 9574.005859 103.47438 871.267395 103.807655 985.322021 105.069771 9383.326172 107.049057 3772.838867 108.044304 4276.058594 109.064583 4580.791016 109.100647 1404.745972 118.065552 1227.147827 118.086403 7063.895508 119.085449 1325.340088 120.080589 504050.4375 121.064125 1077.08374 122.059174 1218.741211 124.039215 10355.231445 126.037201 1159.626221 131.048798 14637.314453 131.085159 1311.734985 134.059525 1690.7677 134.095917 1542.502808 136.039078 1751.450928 136.075745 1593.008911 137.095871 1468.42688 138.090912 2314.040039 140.052704 1043.874512 147.0811 942.364075 148.075165 1867.932373 149.059448 14470.276367 150.091187 4022.790527 151.021133 907.705261 151.07605 1333.087036 152.070206 1489.442261 152.106735 1739.393799 156.101562 1037.797974 159.080231 2184.352051 162.0914 5613.264648 163.037857 3406.304932 163.075089 990.920654 164.070007 2145.787354 164.107269 4081.992676 165.090973 6721.186035 166.086044 280739.9375 168.101837 1162.598389 173.096344 1074.335693 176.069733 1740.496216 176.10672 4111.519531 176.142365 1087.140503 178.08667 1670.833618 179.206223 1101.005981 180.048996 1135.052002 180.064957 1933.220825 180.101669 3872.513184 182.117172 8793.754883 188.107101 1741.408569 190.085068 13205.912109 190.122406 29890.324219 191.070694 1686.071167 194.080429 1517.212891 194.116821 1754.628052 204.100159 12386.688477 204.121445 2138.311768 204.137619 21919.40625 208.096863 1365.794067 208.133347 6493.708984 208.168839 1160.21936 210.074356 22614.978516 214.094101 1880.056641 215.106216 1341.929443 222.093979 2232.18457 222.113861 1653.567017 222.148193 7582.197754 224.482132 1141.795532 229.515488 1054.142578 232.097488 11875.452148 232.132629 40923.539062 232.155746 1403.473267 233.080612 4399.057617 233.117065 1757.002441 250.052643 4097.068359 250.087112 26384.880859 250.106491 49914.910156 250.143799 101477.460938 250.180084 23882.134766 250.21521 1722.182495 END IONS BEGIN IONS TITLE=CCMSLIB00016339583 PEPMASS=250.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C5:0 (delta mass:84.0573) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) INCHIAUX=YXQLJEQFZUMUPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339583 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339583 SCANS=1178 50.010872 8357.152344 51.023563 12890.151367 57.070354 1650969.0 58.073643 16989.552734 64.90052 7303.45752 69.070259 84385.476562 71.085724 16968.150391 71.11805 10827.908203 77.038651 11190.017578 79.054459 11826.945312 81.069733 8593.724609 85.064903 1286038.875 86.06842 43697.816406 86.096527 2170654.0 87.099815 41424.207031 90.846703 37074.824219 91.05423 790735.25 92.057678 18354.820312 93.069748 20603.695312 103.054131 183043.4375 107.048935 72621.421875 120.080818 20190750.0 121.084236 716940.625 128.353439 9755.830078 131.049225 389582.96875 132.0522 14981.728516 132.101944 603842.9375 134.05986 8766.020508 135.043945 9091.510742 143.106583 320497.15625 143.117386 17776.25 144.110046 50295.3125 147.295761 9700.856445 148.076126 14678.209961 149.059845 420390.4375 163.828735 8882.380859 166.08638 11851523.0 167.089798 501307.375 191.10498 10436.131836 204.138382 900428.75 205.14183 69115.890625 219.717529 9019.817383 223.738861 9390.654297 232.133804 37523.5625 249.146255 11475.358398 250.143723 125706.5 251.125061 223452.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016339584 PEPMASS=250.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C5:0 (delta mass:84.0575) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) INCHIAUX=YXQLJEQFZUMUPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339584 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339584 SCANS=1179 55.055141 3372.650391 57.070839 66225.382812 59.050129 5346.72998 60.16283 1888.964966 66.073517 1889.541504 67.055107 45810.273438 68.058449 5249.897461 69.034294 4923.977539 69.070724 23092.791016 72.081429 8885.878906 77.039505 4844.250977 78.107506 2259.181152 79.054993 55305.695312 80.058327 11714.332031 81.070679 64972.144531 82.073891 9946.803711 83.049843 3883.205322 83.081696 2739.207275 83.086197 25527.011719 84.089706 3832.666992 85.046127 2466.116699 85.065521 109674.28125 86.09713 508368.96875 86.119026 4855.300781 91.054901 217678.890625 91.078773 2549.135742 92.058212 11645.268555 93.070564 98177.304688 94.073936 26235.662109 95.049721 10211.285156 95.086205 55569.945312 96.089523 14797.008789 97.065468 13738.572266 97.101784 3717.74585 98.068832 2729.255859 99.081047 17174.955078 100.084763 2645.626465 103.054955 4474.865723 105.034073 70513.59375 105.070572 22935.072266 106.073486 2579.679932 107.049675 4344.992188 107.086098 95850.46875 108.089302 33914.351562 109.06498 5453.300293 109.101837 27635.748047 110.10482 9844.042969 111.044479 3340.355957 111.080994 8918.786133 113.059937 2786.212891 113.096451 3384.940186 117.070206 5431.158203 119.085976 35548.949219 120.08123 1015964.6875 120.117203 8150.359863 121.085373 19796.720703 121.101601 178875.765625 122.104958 81429.703125 123.080948 13676.204102 123.116737 5723.27002 124.084373 2863.72168 125.059807 2644.553223 125.096626 5402.742676 131.049423 9932.728516 131.085846 20389.052734 132.090073 10706.626953 132.102295 251073.734375 133.101395 43732.882812 134.105042 19636.353516 135.080887 16551.654297 135.117142 78598.664062 136.083664 4061.133301 136.120514 40062.984375 137.060226 5331.744141 137.096466 51491.96875 138.062912 3630.550781 138.09993 21254.900391 139.075592 9802.957031 139.111969 5537.254395 140.078903 3468.34082 145.101379 15722.712891 147.117249 21666.578125 148.120682 9895.958984 149.06015 28195.455078 149.096573 31838.083984 149.132675 11365.641602 150.099899 14110.535156 151.074661 3143.094482 151.112122 27746.857422 152.115616 15805.037109 153.091248 31099.222656 153.127029 2577.220215 154.093765 16930.738281 159.117554 9827.936523 161.095749 9959.987305 161.132431 4021.934814 162.100586 3673.30957 163.112183 9306.700195 164.115677 2447.976807 166.03421 8104.270508 166.086624 851986.125 166.145737 8512.248047 167.090073 22809.3125 167.106689 18634.880859 168.110489 3529.878174 171.116638 12829.339844 172.119629 2745.197754 173.096252 3532.470459 173.1315 4346.300781 175.11174 4191.085938 175.951126 2344.191162 176.107361 2625.278809 177.091141 4568.522461 182.050034 27415.832031 185.132919 4269.267578 186.138092 2545.176514 186.9048 2315.625488 187.112427 9239.045898 187.148453 9061.258789 189.12738 5132.688965 189.164169 3899.66748 190.168167 4597.359375 193.122208 3557.619385 203.142654 4062.887207 203.17984 9420.764648 204.081223 43736.75 204.102142 12950.005859 204.138779 122944.617188 204.183563 14871.488281 205.086014 3085.905762 205.122665 2993.562012 205.159439 2942.226074 213.164749 21733.787109 214.167908 25614.998047 222.091858 328219.3125 223.094711 18173.857422 231.175171 28767.800781 232.076202 7913.250488 232.139496 14472.12793 232.178146 40801.453125 233.117477 4068.75 245.658081 2809.112549 247.212631 2255.979736 249.147064 4009.954102 249.185547 154848.0 250.016052 2557.968994 250.086716 81330.140625 250.112686 26895.804688 250.151398 25871.892578 250.188766 220164.390625 251.047623 37435.027344 251.126816 8428.583984 251.165787 2705.953125 251.199265 3799.847168 356.7771 2993.101074 END IONS BEGIN IONS TITLE=CCMSLIB00016339585 PEPMASS=250.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C5:0 (delta mass:84.0577) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) INCHIAUX=YXQLJEQFZUMUPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339585 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339585 SCANS=1180 50.870876 1727.884766 54.199818 2171.800293 55.055161 9467.84082 55.818756 1919.409546 57.070827 118563.601562 59.050079 10896.94043 61.651634 1933.491211 67.055023 42173.816406 68.058411 4348.748535 69.034355 2451.715088 69.070572 15606.78125 71.050064 3679.143555 71.086418 3703.672119 72.081482 3329.844482 77.039413 3320.512207 79.054924 42948.375 80.058289 12316.547852 81.070625 55092.777344 82.073799 12367.265625 83.049866 10306.87207 83.086266 26400.429688 84.089561 3881.753174 85.065498 132189.28125 86.097183 41537.480469 91.054848 41457.59375 92.058304 3429.562988 92.413109 4956.74707 93.070511 98371.664062 94.07399 20616.814453 95.04985 10877.005859 95.086052 65552.148438 96.089394 10235.730469 97.065498 13551.836914 97.10199 9532.177734 98.104866 2556.085205 99.044548 3689.595459 99.081078 12803.736328 101.060593 2269.942383 103.054741 9850.510742 105.033905 24765.625 105.070442 28905.587891 106.06591 2780.616943 106.074013 4382.106934 107.049767 10660.085938 107.086014 79117.0 108.089432 28830.951172 109.065216 10628.832031 109.10157 35806.636719 110.105286 13440.807617 111.044373 2833.401367 111.08107 4681.748535 113.060646 3388.591064 113.096504 9968.507812 117.070374 10367.973633 119.085983 39884.996094 120.041718 11582.006836 120.081146 1644692.875 120.115067 20405.023438 121.0653 4254.814941 121.084831 35504.472656 121.101562 163336.390625 122.104836 76306.859375 123.04438 5529.634766 123.080917 23150.230469 123.117531 3743.947754 125.060158 5279.690918 125.096405 9161.624023 127.075554 2748.016846 127.112 3593.760254 129.055099 4287.189941 131.049774 23231.224609 131.085968 29495.296875 132.089493 5250.543945 132.10228 13319.399414 133.101425 47667.625 134.104752 14958.849609 135.081161 16009.133789 135.117157 62985.734375 136.083801 3972.117676 136.120346 30919.623047 137.06012 21369.347656 137.096329 51736.59375 138.063507 3819.850098 138.099426 12961.100586 139.075516 13651.474609 139.112061 9006.298828 143.086411 3376.26123 145.101776 24913.492188 147.080887 3077.636963 147.116928 28928.333984 148.120621 11787.045898 149.059814 41330.960938 149.096283 22335.808594 149.132996 5642.419434 150.099838 10934.459961 151.075882 5599.530762 151.112076 23308.791016 152.115051 4670.901367 153.071762 3274.22998 153.091446 24610.828125 153.127457 2750.397217 154.094711 11901.239258 157.101303 5174.205078 159.080597 4527.260742 159.117035 14211.279297 161.09668 13678.824219 161.132187 9962.496094 162.099655 13611.885742 163.111618 10665.599609 166.086502 1325404.75 166.14238 12917.603516 167.08992 36054.664062 167.106842 13640.75 168.110001 5496.534668 171.11795 8041.019043 172.120148 4202.662109 173.096848 9424.560547 173.133102 3518.610352 175.110779 2412.341309 175.147934 2600.915039 176.11795 2742.731934 176.152039 3962.555176 177.090897 12566.019531 178.095337 4807.17041 182.050095 10039.679688 185.132721 4132.518555 186.136108 4251.372559 187.111679 9951.5625 187.148682 24398.888672 188.152023 3281.78833 189.128265 2326.013916 189.164597 5671.171875 190.168121 7808.248047 191.107254 12831.889648 191.142883 2563.57666 191.180511 3347.811523 195.101807 2902.834717 203.143524 2441.130127 203.180054 11728.249023 204.082245 5007.522949 204.101746 4288.822754 204.138107 46849.546875 204.183258 9415.738281 205.122543 11131.871094 205.159668 4856.550781 207.138107 4012.108398 213.164185 17667.419922 214.131485 4870.829102 214.167679 19152.472656 215.10762 3700.480713 215.143631 13712.200195 222.091766 82641.359375 222.192978 2834.193115 223.096283 2420.382812 231.174362 20206.806641 231.209167 3008.138184 232.140182 14081.210938 232.17807 28525.601562 232.213593 2557.362793 233.035141 2928.617676 233.117157 11159.796875 233.154694 17922.212891 249.150269 16062.509766 249.185333 140874.6875 250.088165 32255.285156 250.113052 14082.862305 250.152054 55852.550781 250.188614 176895.9375 251.04718 52472.984375 251.088104 2848.94458 251.126801 10583.24707 251.163818 19587.242188 416.169922 2370.914307 END IONS BEGIN IONS TITLE=CCMSLIB00016339586 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C7:0 (delta mass:112.0887) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C15H23NO2/c1-2-3-4-5-6-15(18)16-12-11-13-7-9-14(17)10-8-13/h7-10,17H,2-6,11-12H2,1H3,(H,16,18) INCHIAUX=OXXLUAVYOZHWSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339586 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339586 SCANS=1181 57.070446 8272.431641 62.080326 1379.260498 65.650658 1274.883179 65.754265 1601.886353 65.759323 2241.66626 65.762344 1966.90271 67.054626 2332.904541 69.070457 2154.571045 79.054794 1962.528809 81.070358 7682.694336 85.101471 20634.429688 87.094368 1177.134033 91.054428 2148.535645 93.07003 11688.663086 95.049332 2651.702148 95.085815 6384.707031 103.054337 2220.233643 107.085976 2199.583252 109.065071 2537.519287 109.101624 1909.477539 110.068283 1406.492798 113.096237 12631.261719 119.0858 1456.962769 121.064896 500574.25 122.068146 27720.671875 122.104942 1204.754883 130.122574 3040.327637 131.085892 1784.519043 133.101822 1230.982422 138.091324 49060.550781 189.127487 1961.714233 201.075363 1338.969482 203.938736 3142.960938 208.944519 6182.010742 226.954559 7615.091309 249.221268 4847.422363 250.180481 1798.538452 250.225906 1375.138794 250.252716 2384.001953 END IONS BEGIN IONS TITLE=CCMSLIB00016339587 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Kynurenine-C2:0 (delta mass:42.0104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)N[C@@H](CC(=O)c1ccccc1N)C(=O)O INCHI=InChI=1S/C12H14N2O4/c1-7(15)14-10(12(17)18)6-11(16)8-4-2-3-5-9(8)13/h2-5,10H,6,13H2,1H3,(H,14,15)(H,17,18)/t10-/m0/s1 INCHIAUX=PPIMFXHQDQRWGJ-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339587 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339587 SCANS=1182 51.023659 5040.14209 53.039299 2265.360107 55.018913 4543.795898 55.05505 20823.669922 57.034286 5553.287109 57.070786 3469.987061 59.050049 30027.224609 60.033333 5986.185547 60.045269 582318.8125 60.058453 5167.984863 61.011566 3675.905518 61.969643 2741.853516 65.031395 2952.511475 65.039192 7934.287598 67.055069 55375.589844 69.034233 16373.485352 69.070694 58990.738281 70.014626 15768.041016 70.029526 930967.8125 70.046478 13852.726562 70.065903 4342.747559 71.013504 6526.034668 71.049889 28860.755859 71.086395 3244.796631 72.081314 3535.188965 74.024368 62043.488281 74.061264 3477.509521 77.03936 21837.082031 79.054993 50777.007812 81.034172 129896.46875 81.070549 127910.40625 83.04982 41244.992188 83.086418 42377.945312 84.08149 24590.642578 85.065407 21219.863281 86.097656 3719.121338 87.044807 4456.834961 88.018242 46804.683594 88.039879 3323171.25 88.063881 35059.621094 89.043282 15893.154297 91.054825 74109.648438 92.050018 5865.714355 92.420036 6063.189941 93.070374 67066.820312 94.042023 45807.984375 94.065636 3210200.25 94.092216 31531.292969 95.049721 118415.101562 95.06897 34576.9375 95.08596 69459.4375 97.028893 4171.021484 97.065254 40849.390625 98.024216 65023.292969 98.983498 4192.01123 99.008209 276544.3125 99.044556 21624.681641 99.081116 6874.435059 101.060104 7593.458984 104.049957 70881.851562 105.04509 14564.242188 105.070312 89888.882812 107.049843 24616.556641 107.08609 75074.328125 109.065384 47856.496094 109.101326 30703.34375 110.07177 4101.923828 111.044479 17650.765625 111.080727 15507.862305 113.060265 6223.560547 113.096077 3529.091797 116.03463 212220.5625 117.017853 3506.028809 117.056213 6658.894531 117.070503 31751.550781 118.065521 34219.382812 119.086029 87323.375 120.044731 735589.9375 120.058327 20364.984375 120.081711 7548.558594 121.028458 13898.601562 121.048248 7497.83252 121.065125 59996.273438 121.101501 62208.296875 122.060257 19192.943359 122.105049 7428.265625 123.044395 7919.309082 123.080727 42988.96875 123.117012 42709.332031 125.06012 52274.484375 125.096138 14097.479492 127.075958 5752.690918 128.049744 7844.166016 129.070312 15498.279297 130.012589 17211.169922 130.050125 1514568.25 131.053207 18101.837891 131.070023 3929.3479 131.085876 89562.734375 132.044556 71706.75 133.064926 17058.890625 133.101364 46358.78125 135.043961 6203.945312 135.080551 34193.625 135.116852 7470.251953 136.075912 289835.09375 137.046463 28966.576172 137.059769 15942.617188 137.096329 71918.429688 138.049942 7153.302734 139.039032 15347.692383 139.075348 13007.386719 139.111481 4185.368164 140.034576 22422.121094 140.115677 3819.214355 141.054306 4041.50415 141.069946 4945.950684 141.090805 4490.466309 143.085663 17570.605469 145.065063 13344.705078 145.101456 83829.398438 146.014496 63055.632812 146.060181 5748129.0 146.111374 44166.132812 147.063766 113521.15625 147.080887 28801.951172 147.116959 85087.390625 149.005371 3831.014404 149.023834 4346.039551 149.05983 17287.044922 149.096832 33718.960938 149.132645 7901.681641 150.055176 677464.9375 151.058975 13266.291016 151.075562 28644.5625 151.111282 4091.175293 152.04657 13885.117188 153.054947 4794.40332 153.069778 14862.302734 155.085144 18413.171875 157.100967 6058.882324 157.994797 14232.073242 158.044968 1478933.0 158.102173 15792.395508 159.048172 17129.017578 159.080399 17264.453125 159.11734 35532.871094 160.075516 6223.047363 161.05983 6750.652344 161.099152 34883.359375 161.132538 6191.844238 162.054871 13462.303711 162.102539 18192.888672 163.038132 6965.395996 163.086807 365311.3125 163.111435 30918.416016 164.070724 196138.265625 164.084534 4789.108398 165.054871 5682.562012 165.090942 6864.023926 165.128113 6990.97168 166.08725 30040.333984 167.107101 10421.689453 169.101532 33342.742188 171.116653 27100.300781 173.071472 72972.609375 173.095749 40883.335938 173.133179 21624.679688 173.99556 40562.734375 174.05513 3745007.0 174.121918 26050.423828 175.059052 81858.609375 175.074875 13621.805664 175.112015 14608.616211 177.055054 24063.019531 177.0914 20801.634766 177.127762 5311.260254 179.070267 5241.635742 187.075714 14388.632812 187.112091 70340.351562 187.14859 57561.949219 189.091476 12034.957031 189.128098 7452.580566 190.062729 5899.96582 191.03421 7588.510742 191.082413 198551.359375 191.107162 51917.222656 191.142471 4971.808594 191.998337 18004.228516 192.065796 2002104.25 192.142868 15654.893555 193.069046 45740.347656 193.085831 12454.450195 194.081421 38171.550781 197.096313 6053.943848 197.13269 11488.15332 205.050003 15434.542969 205.098846 37743.761719 205.122177 42849.707031 205.158081 23185.310547 207.065704 19267.044922 207.102203 5453.406738 209.09288 285280.1875 215.087799 3536.951904 215.107452 38090.695312 215.1427 32215.201172 216.065521 17747.638672 223.018021 5321.987305 233.03894 13866.410156 233.092148 81812.085938 233.11731 51910.097656 233.152481 46390.734375 234.021378 16140.69043 234.075821 13943.654297 234.149124 7091.166016 250.144196 7274.842773 251.01088 6048.748047 251.018311 6088.334473 251.047363 118139.789062 251.102219 30934.085938 251.125885 219707.953125 251.161255 41174.011719 252.032654 4960.253906 252.123489 6167.519043 252.159729 4823.214844 END IONS BEGIN IONS TITLE=CCMSLIB00016339588 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C4:0 (delta mass:70.0417) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c1-2-3-12(16)14-11(13(17)18)8-9-4-6-10(15)7-5-9/h4-7,11,15H,2-3,8H2,1H3,(H,14,16)(H,17,18) INCHIAUX=VURXKSHTHQFAQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339588 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339588 SCANS=1183 53.003067 6688.900879 55.054989 7287.331055 59.049961 18525.160156 60.045258 5030.372559 65.0364 5454.098633 65.039566 19841.40625 67.054924 6917.240723 69.034401 60766.746094 69.070656 9275.101562 70.029442 4951.713379 70.065918 56166.152344 71.03347 18045.480469 71.049904 1164698.75 72.053238 8830.477539 77.039589 26387.664062 79.054863 21987.734375 81.03434 18723.279297 81.070625 24055.556641 83.04969 7438.817871 83.085899 5810.811035 84.081398 8694.086914 85.065605 6382.486816 87.044601 138334.203125 88.039932 15041.818359 91.054726 392009.90625 93.070763 32082.501953 94.065475 5794.095215 95.049736 75999.34375 95.068855 6154.063965 95.086258 22028.382812 97.065559 25386.003906 99.044655 6499.174805 101.06086 6198.494629 103.054703 35435.523438 105.03389 16210.62793 105.070374 25447.996094 107.049416 77097.726562 107.085953 22000.074219 109.065193 26973.597656 109.101814 8963.376953 111.079849 5537.367676 113.060013 5882.339355 118.065422 25299.367188 119.049477 794457.75 119.08667 8223.388672 120.044937 26205.203125 120.0811 1552828.125 121.029022 4566.375977 121.065544 44910.714844 121.084854 34252.625 121.101212 8579.381836 123.04438 897962.8125 123.079895 15654.289062 124.039795 9604.960938 125.059967 18728.414062 125.096245 7883.833496 126.06295 6841.797852 129.06987 5449.568359 131.049698 51853.679688 131.085526 16463.398438 132.089142 4866.633789 133.101562 25847.226562 135.044968 6653.71582 135.080902 14928.335938 135.116806 6427.019043 136.032333 211043.078125 136.075821 20304844.0 136.24588 5093.054688 137.045349 48208.777344 137.059906 17353.568359 137.079391 364556.90625 137.096237 29284.091797 138.048904 4798.868164 138.099152 7580.077637 139.075592 6411.817871 145.101608 22588.001953 146.060303 16065.117188 146.103882 5885.967773 147.04425 767982.6875 147.117157 19152.25 148.047684 7144.751465 148.07605 16874.056641 148.120132 5120.575195 149.006073 17209.980469 149.060165 46936.875 149.09613 16654.791016 150.090164 5459.106934 151.075912 7513.688477 157.101181 7485.791992 158.106155 5668.19043 160.039932 5192.454102 161.096649 7208.907715 163.124283 6297.283691 164.07106 18393.158203 164.996689 96164.945312 165.054779 10806393.0 166.058289 240792.65625 166.086288 428932.59375 167.089676 7457.073242 168.101929 24443.197266 171.117111 15528.038086 173.096222 5754.804199 175.058502 5917.55957 175.111801 15799.488281 176.107452 20533.033203 179.117508 11594.131836 180.102692 7017.73584 182.013962 79828.3125 182.08139 9032975.0 183.084885 201866.71875 188.071365 9229.460938 188.107437 25694.478516 189.126877 7294.574707 192.010086 4727.988281 192.066406 20508.71875 192.110016 5406.916016 192.139069 19627.460938 192.995285 4935.697754 193.084839 6321.96875 193.121857 5975.097168 196.097931 31790.304688 200.0457 8291.268555 205.121521 5844.921875 206.044388 9556.023438 206.082932 37031.402344 206.117874 664583.4375 207.079361 5038.725586 207.112061 39218.746094 216.030563 8302.236328 216.066772 6502.801758 216.102356 9025.722656 216.137772 14020.995117 217.122299 15752.966797 224.038193 17275.388672 225.124374 50051.746094 234.040024 560676.1875 234.077621 17476.466797 234.112778 69812.78125 234.148697 147412.625 235.043518 23927.152344 235.108139 20358.919922 235.132614 8159.04541 252.051224 582285.9375 252.123459 82988.484375 252.159897 33563.6875 252.197113 22652.421875 253.053955 21128.923828 253.12001 66496.195312 253.142609 10440.686523 END IONS BEGIN IONS TITLE=CCMSLIB00016339589 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C4:0 (delta mass:70.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c1-2-3-12(16)14-11(13(17)18)8-9-4-6-10(15)7-5-9/h4-7,11,15H,2-3,8H2,1H3,(H,14,16)(H,17,18) INCHIAUX=VURXKSHTHQFAQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339589 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339589 SCANS=1184 74.253258 0.0 74.253868 0.0 74.254471 0.0 77.829643 0.0 77.830299 0.0 77.830948 0.0 77.834206 1140.560791 77.836754 0.0 77.837402 0.0 77.838051 0.0 83.215706 0.0 83.216431 0.0 83.217148 0.0 83.220032 817.146301 83.222015 0.0 83.222733 0.0 83.223457 0.0 89.053932 0.0 89.054733 0.0 89.055527 0.0 89.056328 0.0 89.059517 7519.233887 89.064308 0.0 89.065109 0.0 89.065903 0.0 89.066704 0.0 91.049446 0.0 91.05027 0.0 91.051094 0.0 91.05439 1114.309326 91.058525 0.0 91.059349 0.0 91.060173 0.0 98.875343 0.0 98.876274 0.0 98.877205 0.0 98.880936 859.647461 98.884674 0.0 98.885605 0.0 98.886536 0.0 104.100365 0.0 104.101379 0.0 104.102386 0.0 104.107422 2009.026367 104.112541 0.0 104.113548 0.0 104.114555 0.0 114.257301 0.0 114.258461 0.0 114.259613 0.0 114.264252 876.049072 114.268906 0.0 114.270065 0.0 114.271225 0.0 119.04097 0.0 119.042206 0.0 119.043434 0.0 119.049599 3248.060303 119.055756 0.0 119.056992 0.0 119.05822 0.0 119.066849 0.0 119.068077 0.0 119.069313 0.0 119.074242 1030.292969 119.079163 0.0 119.080399 0.0 119.081627 0.0 120.073868 0.0 120.075119 0.0 120.07637 0.0 120.08136 1323.445557 120.087578 0.0 120.088829 0.0 120.090073 0.0 123.036766 0.0 123.038063 0.0 123.03936 0.0 123.044533 1213.86377 123.051056 0.0 123.052353 0.0 123.05365 0.0 125.147774 0.0 125.149109 0.0 125.150436 0.0 125.155746 807.781616 125.161072 0.0 125.162399 0.0 125.163727 0.0 133.077942 0.0 133.079407 0.0 133.080856 0.0 133.086685 1452.213379 133.09256 0.0 133.094025 0.0 133.095474 0.0 136.056931 0.0 136.058441 0.0 136.059937 0.0 136.065964 4762.764648 136.069122 0.0 136.07515 95365.703125 136.088547 0.0 136.090057 0.0 136.091553 0.0 146.084106 0.0 146.085785 0.0 146.087448 0.0 146.089127 0.0 146.095825 10338.983398 146.107605 0.0 146.109283 0.0 146.110947 0.0 146.112625 0.0 165.042282 0.0 165.044296 0.0 165.046295 0.0 165.056351 10067.042969 165.06842 0.0 165.070435 0.0 165.072449 0.0 180.258667 0.0 180.260956 0.0 180.26326 0.0 180.272446 878.787842 180.279236 0.0 180.281525 0.0 180.283829 0.0 182.064941 0.0 182.067276 0.0 182.069611 0.0 182.081253 6270.82373 182.092987 0.0 182.095306 0.0 182.097641 0.0 182.099976 0.0 192.086716 0.0 192.089233 0.0 192.091766 0.0 192.104385 6752.917969 192.117004 0.0 192.119522 0.0 192.122055 0.0 206.097321 0.0 206.100128 0.0 206.102936 0.0 206.116974 19457.328125 206.142151 0.0 206.144958 0.0 206.147766 0.0 207.102814 0.0 207.105652 0.0 207.108475 0.0 207.122604 2098.469482 207.136749 0.0 207.139572 0.0 207.142395 0.0 208.061676 0.0 208.064514 0.0 208.067368 0.0 208.070206 0.0 208.078751 2930.210205 208.096115 55196.203125 208.124298 0.0 208.127151 0.0 208.12999 0.0 252.096466 0.0 252.100266 0.0 252.104065 0.0 252.126846 2855.496094 252.142029 0.0 252.145828 0.0 252.149628 0.0 253.048325 0.0 253.052139 0.0 253.055954 0.0 253.071228 1043.691895 253.086502 0.0 253.090332 0.0 253.105606 1217.813477 253.12088 0.0 253.12471 0.0 253.128525 0.0 277.770569 0.0 277.774933 0.0 277.779327 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339590 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C4:0 (delta mass:70.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c1-2-3-12(16)14-11(13(17)18)8-9-4-6-10(15)7-5-9/h4-7,11,15H,2-3,8H2,1H3,(H,14,16)(H,17,18) INCHIAUX=VURXKSHTHQFAQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339590 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339590 SCANS=1185 55.018463 1336.148438 55.054741 9436.458008 56.050014 6208.144531 56.965275 22683.123047 57.033993 1490.791992 57.070465 1466.009155 59.049644 5165.407715 60.044968 8344.040039 60.056129 2424.959229 67.054642 3178.641602 69.034081 1802.989014 69.070229 13436.28125 70.029091 1198.851562 70.065483 30525.849609 71.049454 34920.894531 72.044685 1181.030884 72.081093 40039.640625 73.065468 1472.822021 74.06031 2947.056885 74.975685 1029.197876 77.038841 1192.422729 79.054504 2632.166748 81.070091 8678.859375 82.065262 1397.485352 83.049294 2918.339355 83.085716 3174.080078 84.044518 12482.367188 84.080933 81489.75 84.959854 8401.844727 85.028503 1941.743286 85.065086 2131.31665 85.084389 8239.722656 86.060204 2278.57373 86.096565 89703.515625 87.044304 19201.892578 87.099991 5873.150879 88.039314 1761.567261 89.059883 9725.526367 91.054199 16459.089844 93.070015 5712.084473 94.065239 2126.596924 95.049232 7648.560059 95.059967 1481.376343 95.085587 7075.109375 97.065125 1692.361084 98.060448 1350.493164 98.975594 1342.244263 100.075623 18440.390625 102.055351 1995.071289 103.039024 8400.542969 103.054024 1417.568115 103.075089 1486.055054 105.069908 3128.071289 107.049095 13433.245117 107.085762 3115.056885 109.06514 2481.838623 109.101028 1818.311157 110.060303 2175.626465 110.071579 9234.958008 110.359482 1416.652588 111.044357 2008.729858 112.087029 5755.981445 114.091454 9372.15918 116.070839 7351.986328 117.069878 1677.893555 118.032227 1393.751465 118.064629 1664.534302 118.086372 2094.94873 119.049072 32902.417969 119.085793 1358.134277 120.080986 12731.188477 121.064705 3034.539062 121.101425 2486.486328 122.096649 1862.407837 123.044067 39845.933594 123.080521 2462.185547 124.075859 2092.27124 125.0597 1376.957031 126.090942 1320.779907 128.070312 1885.77832 128.107101 1728.38916 129.102295 41477.117188 129.111679 1758.281494 130.049988 1807.7854 130.065598 2492.922119 130.086517 12902.994141 131.070465 10912.485352 131.086151 1938.407104 132.102478 1943.678223 133.085663 1370.221313 133.101196 5083.875488 134.060242 3110.157959 135.045319 1318.096436 135.080322 1730.865601 135.092331 2071.416992 136.075806 573213.5 137.079315 21389.150391 138.0914 2128.05835 139.214935 1422.042725 140.107315 1973.47583 144.080521 1361.355713 145.101639 6512.006836 146.060013 2013.067993 147.044006 30243.568359 147.114014 5613.761719 148.111511 10561.451172 149.012238 1452.850586 149.060242 2976.61499 149.071152 2019.029419 149.107361 1951.693237 150.054993 3129.701172 151.123566 1885.848755 156.076904 3038.831055 160.0159 1278.355835 161.01152 1734.829102 162.055161 1750.08728 163.075378 1473.650513 164.106857 1940.672363 165.05481 274096.3125 165.138672 2162.320557 166.058578 12792.411133 166.071198 1682.770386 166.086288 1845.647217 173.129898 1542.734863 174.986343 1868.235229 175.11998 2149.814941 177.007355 2864.887207 177.022308 46157.523438 177.054565 2519.32666 178.026169 17696.972656 178.086319 1751.490234 179.067841 1918.171265 182.081268 320191.78125 183.084442 11968.019531 185.04834 17529.117188 187.145844 1582.03772 188.070724 5470.962891 192.102081 1602.40564 192.175339 2522.977783 193.097626 3020.887207 194.117661 1685.951538 195.033142 20173.943359 196.036514 7983.995605 197.164536 1430.692871 201.006668 5334.407227 201.050369 5807.27832 203.059372 19915.408203 203.933762 1435.619263 204.062897 1654.844727 205.13385 9512.176758 206.08168 2231.354492 206.117294 44907.785156 207.113022 2416.243652 210.984848 12972.288086 211.028061 4945.588867 211.144196 6128.504883 215.142853 1707.228638 216.047897 2256.783691 216.065353 1585.666504 217.122833 1764.305054 223.027756 11103.075195 224.031281 6278.311035 228.995331 8523.548828 229.038559 37366.011719 229.0634 2508.029541 229.070358 2176.197998 230.068359 1956.119629 234.058075 8779.378906 234.077744 3018.614746 234.110794 13137.695312 234.148758 2012.041626 234.196503 2160.126221 234.951935 100273.78125 235.112549 1676.59436 235.146881 2306.593018 240.135513 4594.899414 241.038879 10416.036133 242.039413 4612.268555 243.656876 1842.712158 247.048325 12233.59375 251.124237 21733.287109 251.176361 47821.921875 251.222229 7528.250977 252.085297 5489.757812 252.122147 43467.785156 252.157761 4642.276855 252.176544 8582.658203 252.205215 23310.423828 252.962463 8848.481445 253.100662 9316.041016 253.140427 119964.3125 255.110565 1783.375854 END IONS BEGIN IONS TITLE=CCMSLIB00016339591 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C4:0 (delta mass:70.0418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c1-2-3-12(16)14-11(13(17)18)8-9-4-6-10(15)7-5-9/h4-7,11,15H,2-3,8H2,1H3,(H,14,16)(H,17,18) INCHIAUX=VURXKSHTHQFAQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339591 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339591 SCANS=1186 91.053673 207.0 119.048996 486.0 123.043617 630.0 136.075455 2854.0 137.078934 335.0 147.043427 358.0 165.053772 872.0 182.07811 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339592 PEPMASS=252.126 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Taurine-C8:0 (delta mass:126.1044) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C10H21NO4S/c1-2-3-4-5-6-7-10(12)11-8-9-16(13,14)15/h2-9H2,1H3,(H,11,12)(H,13,14,15) INCHIAUX=GQIKWWYWUPOJPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339592 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339592 SCANS=1187 79.054779 2013.882446 79.609642 1211.135132 80.948166 1312.605103 81.070282 1650.935547 92.057732 1828.807983 94.073608 1581.260986 95.086128 2212.149658 106.073128 1715.090454 108.011612 18574.671875 109.101585 12432.942383 111.044518 1493.96582 121.101486 1648.799561 126.022057 300003.125 127.111885 23039.880859 132.087967 1716.32373 146.060196 3963.109131 155.975708 1277.405396 161.012497 2955.084961 165.473999 1526.315552 168.110504 2840.440674 193.881073 1364.545044 201.408417 1374.207642 206.082626 1986.380859 211.063721 8956.171875 229.07457 57667.386719 234.156784 2007.815796 235.216446 7397.632812 247.085052 20107.986328 252.12352 3878.737305 252.159531 3296.677246 252.195084 1870.041016 END IONS BEGIN IONS TITLE=CCMSLIB00016339593 PEPMASS=252.134 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C6:1 (delta mass:96.0571) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C12H17N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h4-5,7-8,10H,2-3,6H2,1H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=KOWHHKORKMUTQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339593 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339593 SCANS=1188 56.050079 1137.854492 57.033752 1287.090454 59.049488 4980.518066 60.044586 1927.154907 61.039989 9410.874023 65.602386 921.88208 67.054329 2043.714966 69.070168 8219.482422 70.065453 10559.117188 72.081039 1273.0979 72.195938 1066.621338 79.054314 1520.02356 80.049515 10669.770508 81.033669 1723.559082 81.069954 2692.994629 81.916061 967.778748 82.065353 13350.027344 83.060226 1625.879517 83.522949 1058.353516 84.044647 1591.673462 84.080818 73048.773438 87.044083 14748.34375 89.059677 28259.878906 91.054092 8224.833984 93.069855 2526.952637 94.064911 4629.93457 95.048973 1297.052612 95.060295 2334.756836 96.044266 1622.080444 96.080612 11166.865234 97.064415 1263.889282 98.059761 1424.362061 98.096428 1989.301758 99.080452 1268.990845 103.038971 36869.5625 103.075325 1886.548218 105.069832 2571.572266 107.048996 2817.628906 108.044533 5191.172363 108.05217 1995.058228 109.064621 1769.023071 109.076096 1672.79895 110.071236 137840.109375 111.044357 2200.440674 111.074181 2327.830811 112.086922 1683.123291 114.066162 1831.452271 115.086533 32291.824219 116.07058 2319.814209 116.0905 1628.532959 118.657829 955.638916 119.649895 1065.905273 120.080772 18446.777344 120.406616 1032.650024 121.064781 2099.427002 121.0858 11622.120117 122.060089 1373.614746 123.055061 6974.790527 124.039146 6563.996582 124.076485 1185.814453 125.023453 1301.960327 125.095993 2034.242432 127.038872 1044.508911 127.075119 1601.496216 128.070694 5555.628418 129.054443 1784.881348 130.086136 26137.318359 131.060715 1983.825562 131.070633 10341.388672 132.045074 1625.067261 133.086029 18273.238281 133.096176 1313.003418 133.100586 1278.132812 134.096359 66603.234375 135.056137 1293.377563 136.076019 1269.957031 136.112076 8303.311523 137.060165 2114.822998 138.05397 2289.063721 138.102875 1381.630737 139.050446 1521.918457 146.059509 1874.466431 146.096375 33872.410156 147.044846 4572.535156 148.111969 125442.210938 149.095886 1927.761108 149.106613 15899.785156 149.272049 1210.166748 156.076797 86059.359375 160.076096 2123.258789 161.107651 1737.999634 162.090363 1807.783203 163.122833 60347.1875 164.016464 13081.683594 164.070007 1431.323242 164.106598 2737.31665 164.127167 4619.300781 165.102051 2336.677246 165.139023 4794.196777 166.086395 9979.459961 169.057907 1475.856201 171.063965 2030.524902 178.109161 1446.755615 189.102402 90058.648438 190.049789 1740.376953 190.104935 5219.862793 192.102127 6376.950684 193.134338 1889.45105 194.081024 1450.124512 206.128876 213280.125 207.1306 10812.088867 209.128448 97780.460938 210.076965 1667.483887 210.131302 6026.868164 211.058075 5676.415527 211.107803 2499.566406 224.090714 2619.235352 233.129639 4988.163086 234.071854 2364.321045 234.114578 6109.129395 234.126022 5186.393066 235.072922 1259.57019 235.107407 24973.037109 235.143997 1599.79541 251.103714 4225.66748 251.139496 25067.681641 251.174728 1892.122925 252.085785 15268.40332 252.134476 107625.523438 253.115555 24979.228516 253.15625 7258.708984 261.447693 1133.688965 END IONS BEGIN IONS TITLE=CCMSLIB00016339594 PEPMASS=252.134 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C6:1 (delta mass:96.0572) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C12H17N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h4-5,7-8,10H,2-3,6H2,1H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=KOWHHKORKMUTQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339594 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339594 SCANS=1189 50.271816 1164.565918 55.054672 6819.805176 56.049999 8569.155273 56.272003 1206.112671 56.965202 2035.865601 58.065598 10140.083008 60.044849 5292.854492 60.056103 1739.901123 61.707512 1152.711792 63.006927 1030.214478 63.105309 964.669983 64.214691 1072.0177 65.446068 1033.195557 67.054558 1856.826172 69.07019 113234.375 69.368042 1092.259277 69.831924 1101.637451 70.065376 19311.394531 70.073563 2883.516602 70.818611 1152.956421 71.049347 1415.24646 72.081032 16227.538086 73.02874 1482.564087 74.06031 6625.90625 74.140144 1085.842773 81.044945 3021.657959 81.769577 1297.710571 82.052589 1941.232544 83.049095 1104.904785 83.06041 24227.117188 84.044708 2115.662842 84.08078 21445.980469 85.028053 1595.974365 85.064804 1818.544189 86.060226 6559.012695 86.096481 39835.78125 87.031616 5568.020508 87.043922 2412.458008 87.099823 1560.629883 88.039398 9223.727539 88.075684 14200.111328 91.030861 24069.582031 91.054085 1759.487915 93.044678 6092.273438 95.060356 64871.988281 97.064796 7813.16748 98.096497 2181.986328 99.043823 1681.188965 99.066658 6435.608887 99.104233 2798.659912 100.111511 1287.102173 102.054962 1740.98999 103.03215 2152.667725 104.052826 1305.062622 106.041977 1897.183472 106.048767 2304.274902 107.14212 1596.123657 107.595169 1368.235352 110.071259 776121.75 111.074417 15176.905273 112.086845 8775.822266 114.091324 2842.928467 115.02137 1550.866211 115.099113 17541.732422 116.069962 1364.623047 117.047974 40971.617188 117.055305 2586.618164 120.057602 1372.751831 120.080772 2404.7854 124.07563 6488.41748 128.106918 14074.606445 129.102005 10187.967773 130.086075 2331.73584 135.028534 1408.843872 136.051407 2565.639893 136.0616 34398.085938 136.075134 3981.271484 137.045761 1472.998901 138.053162 2436.671143 138.066101 7005.47998 140.06871 1741.174805 146.06015 15984.077148 146.071106 2375.970947 147.063675 2268.777344 148.088593 1346.129517 148.977386 1737.828247 152.031693 1564.338623 154.083786 2192.84375 156.076859 554578.875 157.080856 15708.620117 158.092377 1896.732422 159.069931 58440.75 159.148972 2681.486572 162.054794 2058.212402 163.122467 10854.338867 164.07045 1589.996216 170.092163 1351.507324 172.090698 1525.186401 175.118759 5253.968262 177.041702 1670.332764 177.077972 1291.664307 182.055786 7286.728516 186.172363 5437.779785 187.10759 1846.027832 188.118973 1828.724365 189.006699 5137.272461 189.115341 165718.0 190.118454 8897.71582 192.1008 10772.723633 193.098389 1667.788574 195.051727 17147.78125 196.035141 5442.355469 199.820099 1376.692505 201.122406 1686.12915 205.110291 30068.734375 206.128845 219254.609375 207.016968 2200.78418 207.132339 13299.288086 207.149368 1800.201904 211.103577 1677.707275 223.983292 2149.537842 233.128311 4760.306152 234.074966 1682.425659 234.125031 34975.277344 234.149063 5527.233398 235.075592 1785.973999 251.100082 19275.353516 251.139236 7844.83252 252.110184 95273.4375 252.134262 216766.921875 252.159271 23191.228516 253.117096 16530.017578 253.157684 12495.344727 274.18689 5904.593262 END IONS BEGIN IONS TITLE=CCMSLIB00016339595 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C6:0 (delta mass:98.0727) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=ORIZVAWRQXIOEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339595 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339595 SCANS=1190 71.08593 117.0 81.044762 112.0 82.050468 104.0 83.060646 1182.0 93.044716 1085.0 95.060875 1168.0 96.063202 84.0 99.081093 201.0 110.07103 27341.0 111.073425 1430.0 112.087906 254.0 156.076584 10374.0 157.080261 631.0 208.145142 415.0 209.149673 91.0 254.14949 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339596 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C6:0 (delta mass:98.0728) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=ORIZVAWRQXIOEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339596 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339596 SCANS=1191 52.265125 1066.176147 53.716011 933.816101 70.065582 2602.820312 76.937561 1025.808105 80.948021 35002.132812 82.052673 1529.646484 83.060539 7817.533691 87.043976 2377.906006 90.054924 1205.294067 93.044601 4931.600098 95.060471 18170.955078 99.003311 7616.668457 110.071312 369281.125 111.074516 9680.291992 112.087204 2067.770264 119.560646 1224.573608 120.966072 5585.891113 123.055023 1750.6521 125.019051 1944.275879 130.050247 1094.339966 138.127563 2383.271729 138.906586 1757.564819 149.018723 8204.30957 151.033539 1086.919067 152.032211 1889.7146 156.076889 468402.90625 157.060257 1549.584961 157.080887 12000.932617 165.03392 7637.378418 167.029648 16055.563477 168.032928 1902.187744 186.989212 4835.296387 191.049622 2355.626221 193.0448 5190.728027 194.022308 7339.166016 208.097046 2217.545898 208.144257 9033.947266 233.059631 4514.564941 234.062424 1290.893066 236.139343 1387.432739 254.149841 317314.78125 255.096054 9251.357422 255.153748 17128.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016339597 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C6:0 (delta mass:98.0729) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=ORIZVAWRQXIOEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339597 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339597 SCANS=1192 59.050312 822.393311 77.109558 872.033936 94.2015 1101.48584 106.932655 1073.232544 110.071129 18508.007812 121.592987 880.069519 156.077103 12996.126953 193.86673 1142.887817 254.148529 2068.224365 261.754089 1227.326416 END IONS BEGIN IONS TITLE=CCMSLIB00016339598 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C6:0 (delta mass:98.0729) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=ORIZVAWRQXIOEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339598 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339598 SCANS=1193 56.049934 14750.154297 61.040081 53197.003906 61.990948 1004.58197 63.078041 1009.184326 67.617935 1178.053589 68.049927 1123.234375 69.033798 1167.624634 69.761818 1133.643066 70.065262 4333.435059 71.085815 24924.851562 72.045341 1013.254028 72.081184 1694.174194 81.03347 2583.582275 81.06987 2617.415527 81.76989 1821.920654 82.065224 5016.216797 83.060455 8537.768555 84.080765 9967.350586 85.028549 2822.999023 86.096527 16225.293945 93.044769 2834.643799 94.064751 1570.534546 95.060371 24843.705078 95.085526 1130.308228 96.080681 2636.325928 97.027885 1164.55957 97.064873 1186.230957 98.060097 1714.726196 99.04422 1985.177368 99.080391 15910.097656 100.075684 83879.953125 102.055275 1929.179565 107.049248 11483.563477 107.08548 1363.071655 109.064659 2503.197021 110.071281 703108.375 111.055588 1515.89502 111.067848 1860.854126 111.074837 9905.889648 112.075485 1430.816528 112.087082 4812.394043 116.070671 1408.594971 116.996826 1606.346924 119.048805 1076.565918 119.085434 1910.901733 120.065865 2416.855957 120.080696 2215.290039 121.064476 1404.121338 122.096107 1489.616577 123.054832 2220.307861 124.075714 2965.462158 126.091621 5877.966309 127.038651 1329.811279 128.070724 5168.468262 133.075989 2149.047119 134.096313 7512.169434 135.007782 1345.244507 135.044632 1469.071045 136.075775 24960.064453 137.096115 2342.676758 138.055588 1925.085693 138.066086 6834.912598 139.039001 2603.721191 140.07048 1512.080322 141.065292 1351.519897 148.112411 5086.974121 150.05571 1818.612671 150.091263 6539.125488 152.032288 1265.458008 152.070801 9007.658203 152.973907 1952.315674 153.054718 1503.805176 156.076843 564871.5625 157.080261 9066.3125 159.018539 1724.101318 162.054962 2925.910645 162.091736 1568.380859 163.074997 2125.651611 163.12233 1857.170898 165.036118 1706.384277 165.055756 19940.242188 166.086609 2154.230957 167.117783 12053.329102 169.133575 121201.5625 174.127869 1814.340454 175.123215 2067.322021 176.106796 5262.612305 177.029495 2657.102295 177.05426 2116.987061 177.102203 1951.598999 178.057907 3018.057861 180.101868 1379.589111 181.086105 6543.356445 190.086212 2297.978516 190.123138 5364.648926 192.101624 16389.464844 194.081223 2462.859375 194.99559 1426.937744 195.113205 11548.415039 208.097015 54704.5 208.144699 103999.25 209.128525 13113.613281 209.146469 3724.669189 211.952164 1433.130249 213.121201 1387.108276 215.956558 1516.835449 218.081375 1812.105713 218.117477 4991.293945 219.112152 1777.245117 235.109344 2080.247314 236.091278 5398.466797 236.138718 28613.630859 237.123108 4994.662109 238.106476 1612.703491 253.047134 1633.812866 253.118546 5170.440918 253.153748 9413.405273 254.101212 72038.445312 254.148575 155133.5625 255.082947 4488.202148 255.10788 2770.548828 255.134125 9344.982422 255.155518 4255.665039 255.206863 8534.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016339599 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C6:0 (delta mass:98.0734) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=ORIZVAWRQXIOEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339599 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339599 SCANS=1194 55.054714 1347.811523 56.965408 1107.62146 57.070496 4344.332031 58.065659 1703.068726 60.044987 1150.173462 60.793098 739.170288 67.054756 2287.336182 69.033951 2078.63916 69.070374 2353.727051 70.065536 7520.586914 71.049461 4018.978027 71.085884 5640.167969 72.081154 6712.633789 72.527328 862.247253 73.028763 1399.361572 74.071617 6491.297852 79.054352 1033.215942 81.070221 4361.010254 82.065239 896.500854 83.0495 2126.990479 83.060837 1213.475708 83.085609 1470.96875 84.04451 1692.271484 84.080841 7651.852051 85.028374 1656.46875 85.064873 1694.734741 85.101585 1202.744629 86.096481 10912.677734 87.044212 4399.96582 91.054329 2151.525635 93.070114 1745.723877 95.048851 3048.017334 95.060577 3783.552979 95.085632 2045.724121 97.028542 2401.06543 97.065186 1473.581055 98.060013 2041.352905 99.044365 1080.497925 99.080521 2157.382812 104.106949 3572.857666 105.069908 1928.626099 105.110634 940.006531 107.049423 4819.656738 107.085686 3944.760254 109.065079 3572.65918 109.101051 1085.986694 110.071297 121236.617188 111.044373 4275.643066 111.068604 936.006409 111.07412 6760.394043 111.081207 1388.824341 112.075432 1704.652588 112.112366 1681.380615 114.066315 1501.883179 116.31131 959.246521 118.065414 1199.380371 119.049042 941.077209 119.085831 1323.188599 120.080719 4576.517578 121.02845 26372.910156 121.06498 4528.841309 122.031906 2145.341797 123.055016 11364.467773 124.075867 2292.706055 125.06015 1418.484375 127.039246 6523.209473 129.054306 917.301392 129.102753 3328.76709 129.13884 3868.530273 130.065399 4815.733887 131.048569 1033.283325 131.085373 1248.44751 132.080673 1091.063232 133.065781 1447.979126 134.011215 1085.558472 135.043884 2128.204346 135.080673 2186.191895 136.075668 20850.480469 137.059433 1629.15686 137.07933 2287.95752 138.055283 2367.125244 138.09169 4018.064697 139.039856 1147.45105 139.075409 1518.968262 140.035156 1405.389404 140.071152 1524.100098 141.027298 1131.188843 146.060318 4025.617432 148.075409 1723.875244 148.111847 960.009644 149.060028 1227.264526 149.071075 1111.567871 149.096786 1663.556641 150.05484 1410.932007 151.075134 1210.801636 153.054916 5044.063477 153.091492 1574.66394 156.076904 105674.328125 157.080917 7495.830078 160.075745 1101.110718 161.060867 1515.878662 163.075409 1459.424683 165.055191 1996.189575 166.050583 1776.224365 166.086807 3868.23877 172.039688 1516.903931 176.071045 6043.641602 177.090759 1217.090942 179.070358 1484.958252 179.106689 2048.864502 181.049362 1520.649536 183.913544 1044.029175 184.096756 20670.048828 184.109482 1053.493774 185.100693 1205.453979 188.070465 1204.666138 189.059082 959.986633 191.107285 2044.866333 193.085541 1434.243042 194.080688 3330.74707 196.06076 1683.334351 199.059494 1284.1875 202.077637 950.898865 208.096756 10449.453125 208.144806 16129.085938 209.09819 1197.302612 209.129669 1786.837402 209.148544 1367.617554 213.007278 1349.448242 213.923004 1921.685791 218.08197 4289.667969 222.123749 996.92395 226.155014 1268.571655 236.092468 4253.936035 236.14032 5634.820801 236.939438 1008.025757 237.112289 1375.87854 238.107437 1322.288818 242.94339 979.313477 246.629028 2030.598022 253.105209 5038.879395 253.15181 4600.908691 253.170624 2155.258057 253.191086 1398.124023 254.103912 12775.452148 254.150543 49594.675781 254.560776 1159.997314 255.083969 36919.894531 255.114456 6017.666992 255.153793 5697.962402 255.175156 1982.948853 END IONS BEGIN IONS TITLE=CCMSLIB00016339600 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C6:0 (delta mass:98.0736) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=ORIZVAWRQXIOEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339600 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339600 SCANS=1195 50.985249 1074.132568 51.604816 1187.257202 54.034431 1350.977661 55.018223 1735.224487 55.054592 2648.437744 56.049843 7693.800781 57.070316 2104.826172 60.944477 1170.858643 65.945755 1296.54834 67.054497 3522.362549 69.070015 5164.421387 70.065353 5423.041504 71.0495 3444.816162 71.085915 53120.652344 74.060104 1711.405518 76.039612 60555.628906 79.054352 3124.888672 80.049911 1886.239258 81.07016 16839.990234 82.052513 2675.746094 82.065178 2986.652832 83.049202 2270.644043 83.0606 13274.706055 83.085541 2340.527588 84.044395 5472.325195 84.080933 11895.273438 85.028549 6987.68457 85.064911 2208.265381 87.044083 2018.998413 88.021729 17781.5 89.059822 2381.543701 91.054184 8401.317383 93.044807 9983.249023 93.069946 6090.5 95.049072 8549.478516 95.054832 2687.908691 95.060471 57971.523438 95.085548 6489.71875 97.064865 2511.815674 97.101265 1583.933228 99.080536 31406.234375 100.075859 22224.076172 101.059914 1846.618286 102.054779 6138.08252 105.033623 110274.8125 105.069992 8528.46875 107.049431 14880.319336 107.085693 7339.850586 109.028419 1547.28064 109.064804 8528.458984 109.101433 2372.660645 110.071404 1488942.75 111.044327 2098.048096 111.068298 5590.56543 111.074615 30964.943359 112.087196 9919.871094 113.059586 6659.268066 114.066322 60905.585938 119.049568 2003.169067 119.085571 3116.834229 120.065697 2498.157227 121.06498 8984.411133 121.101425 2200.640869 123.044205 5994.477051 123.055336 5472.912598 123.08049 2443.072998 124.075615 1733.53894 125.096176 3486.971924 127.038895 1884.090942 128.070953 2960.891602 129.06636 2066.50415 130.049957 6563.573242 131.048691 2207.692139 131.08577 2378.779053 133.100586 2208.351074 134.027054 31159.853516 134.095932 2175.825439 135.080215 2099.363037 136.075836 111227.90625 137.059845 364213.84375 138.063492 23719.480469 139.039917 2102.818604 139.049927 2264.349365 140.045471 3327.933594 145.101212 2314.58667 147.045074 2371.325928 147.080658 2087.473633 148.112473 3201.555176 149.059799 6475.708496 150.091675 3085.044922 151.075989 9416.118164 152.071747 1931.681885 153.054962 3462.696777 156.077026 1317709.125 157.081024 32012.09375 157.10199 2653.370361 159.117523 1885.554688 162.054977 5362.00293 163.075729 5649.081543 164.144485 2135.758789 165.054962 13649.652344 166.086441 43200.15625 167.118408 2156.663818 169.133698 37494.34375 171.117737 2022.646973 173.096313 2308.500244 175.111374 2556.895508 177.054642 22902.960938 179.070465 101802.507812 180.074814 3102.674805 180.101303 1721.500488 181.085754 5546.74707 182.081985 5683.098633 189.103943 1882.59668 189.127792 1933.837891 190.087128 2866.806152 190.123398 9755.966797 192.04895 2698.461914 192.102081 2542.292725 193.123306 3239.640381 194.073837 6489.663086 194.129059 1702.060303 195.064514 12003.108398 207.139603 2752.393311 208.097549 72496.375 208.144791 231215.5 209.096329 158626.421875 209.129471 3424.736572 209.148499 10549.286133 210.045502 10512.269531 212.092682 8424.15918 212.128784 1960.554932 217.123505 2591.359131 218.119659 6163.024902 219.121796 2028.900146 219.140366 1863.512451 235.134796 8205.308594 236.024689 6229.596191 236.091171 5194.44043 236.103394 2590.849121 236.141891 61006.449219 237.07724 2058.256104 237.146439 2015.044312 238.109131 6308.953613 238.348038 2152.312012 253.118576 2663.961182 253.155563 6738.386719 253.195419 1658.929443 254.033951 12566.108398 254.103195 33711.109375 254.150986 375957.0 255.084122 9185.976562 255.106354 20027.705078 255.157166 14419.529297 255.209915 2275.792969 END IONS BEGIN IONS TITLE=CCMSLIB00016339601 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C6:0 (delta mass:98.0741) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=ORIZVAWRQXIOEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339601 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339601 SCANS=1196 55.054707 1778.671265 55.934898 1019.459839 56.049942 1006.47467 57.070423 1142.247559 60.044796 1544.707886 67.054718 983.932556 69.033669 999.846863 69.070183 4592.813965 70.06546 13161.731445 71.085854 5721.016602 72.0811 5562.521484 74.060654 913.676575 81.069931 4151.318848 83.049698 1063.334839 83.06031 1984.842285 84.044312 1894.215576 84.080902 11651.3125 84.959694 927.983032 85.307404 989.433105 85.573013 854.040771 86.096466 10805.413086 87.044334 1028.52124 88.750229 975.149109 91.053711 1085.377319 93.070045 1113.745483 95.049202 1664.442261 95.060356 7074.439453 95.085518 1376.213379 96.043663 872.521179 97.028488 1324.774536 99.080673 4081.674561 100.075615 1149.112305 101.059792 1869.449097 105.069862 5738.735352 107.04908 2263.883057 107.085381 1714.611328 109.064644 1327.824097 110.071335 187007.375 111.044014 1105.2229 111.074463 10631.05957 111.080887 1082.252808 112.075638 10646.78125 112.086937 1572.967651 114.102478 1184.28418 116.07048 2087.906494 117.069794 1062.654663 118.064728 941.502625 119.085632 3866.471924 120.080826 4051.62793 121.064392 1249.694824 121.100555 1037.436401 123.05455 1391.244385 129.102234 1692.266846 130.086761 1443.930298 135.080917 1229.615356 136.075485 2381.481689 137.059555 1397.55481 140.070679 7670.902832 145.101715 1162.434692 147.080811 1355.979858 150.091827 1226.751343 150.110962 1245.576904 154.03157 2077.292969 155.083786 931.69342 156.07692 177143.609375 157.080566 12214.310547 161.097153 1030.257935 163.075302 1703.172974 165.090698 1326.002197 165.103409 1378.200684 166.086655 1512.760986 173.072433 1158.658813 173.095978 1784.200439 186.043106 4322.436035 191.06958 1856.706665 191.10643 1901.255859 193.050476 1116.309204 193.098816 1192.045166 194.081589 1792.207031 194.100159 1997.919556 195.064819 1527.04248 196.096985 2373.129883 208.061432 3847.415283 208.144791 29363.457031 209.045593 4650.28418 209.081467 1483.358032 209.147324 4374.087402 213.922485 12920.207031 225.089539 1218.972046 225.124832 1715.715454 228.046463 1636.931763 231.934097 1636.389038 235.144989 1332.59729 236.143372 10316.678711 236.939438 1726.765747 237.125885 1448.775879 237.162521 1121.00769 253.066177 8190.293945 253.104797 4058.509033 253.152725 10811.508789 254.024918 1443.610596 254.084839 6356.412109 254.150574 64740.722656 255.084778 12369.731445 255.134613 5790.94043 255.154892 2123.958008 END IONS BEGIN IONS TITLE=CCMSLIB00016339602 PEPMASS=254.152 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C6:0 (delta mass:98.0747) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=ORIZVAWRQXIOEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339602 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339602 SCANS=1197 55.018284 5186.70459 55.054878 6587.248047 56.050125 2386.309326 57.034092 3327.150146 59.049377 1581.087036 59.50808 1111.374268 63.132488 1468.12085 67.05468 9444.458008 69.034126 2476.047363 69.070267 8157.80957 70.065498 16365.576172 71.049553 8839.59375 71.085876 43537.535156 71.089508 2190.601562 72.045052 1500.006104 72.081238 2044.218384 76.039696 1821.213135 78.698769 1181.667358 79.054367 16818.3125 80.049942 2595.994629 80.057922 1789.275269 81.033852 5499.214355 81.044724 1386.423584 81.070122 65568.375 81.772903 1455.506226 82.065422 6563.928711 82.073288 5592.913086 83.04937 6924.066895 83.060532 15118.307617 83.085503 1947.214844 84.04464 2573.612549 84.080956 36951.566406 85.028824 10293.533203 85.065002 9567.44043 85.084213 1538.247314 86.096466 2489.015625 87.044289 6423.48291 88.021736 9162.893555 88.039429 1305.316895 89.059387 1649.363037 91.054276 18370.816406 93.044991 8665.914062 93.070107 12117.026367 94.06546 2476.288086 95.049454 12963.713867 95.06044 48362.488281 95.085556 8761.413086 96.044441 2416.509277 96.080917 2208.318359 97.064972 15073.160156 98.060371 1850.487671 99.043991 3227.310791 99.080528 33122.511719 100.069153 3165.212158 100.075813 88093.882812 101.059769 8403.774414 103.047348 1468.912964 103.054314 2071.741455 105.03363 130266.757812 105.070015 17669.044922 105.497467 1365.472046 106.036728 1711.417358 106.065094 1667.908813 106.073257 1560.347046 107.049217 12636.263672 107.085579 11690.514648 108.044319 2634.820557 108.081329 2225.60083 109.028397 5655.137695 109.06498 35832.035156 110.071381 1312469.75 111.044106 11755.103516 111.068085 6358.014648 111.074471 25296.740234 111.08075 2811.909424 112.075417 3234.487549 112.087059 7660.99707 113.059509 8158.088867 113.07119 2823.691406 114.066658 1854.52771 114.887009 1373.191528 115.038979 2793.031738 117.069962 7072.088867 119.04921 8138.401367 119.085625 11666.525391 120.080864 2641.371094 121.064384 12271.53125 121.07428 1115.157104 121.101151 2477.187988 122.060272 2147.148926 122.096146 1917.549438 123.045151 3352.981445 123.055283 15450.101562 123.080292 14166.636719 124.039291 2555.076172 124.076042 10084.816406 124.084244 1439.854126 124.112289 1452.298584 125.023521 1669.965088 125.059776 8534.418945 125.095802 2191.419678 126.054626 1849.160034 126.091324 7206.633301 127.038757 1627.653076 127.075493 5674.272949 128.070831 5015.683594 129.054428 7007.005371 129.069916 2815.195312 130.050415 11765.365234 130.065216 2396.133301 130.086197 8251.182617 131.085464 8992.318359 132.08075 1791.256226 133.064941 7054.938965 133.086121 1661.779053 133.101105 8882.885742 134.027237 14968.931641 134.059753 1613.593872 134.096451 11353.827148 135.08078 11622.119141 135.090042 2144.400879 136.075806 128125.703125 137.059784 32015.839844 137.079025 7055.420898 137.095657 2322.938232 138.055298 3190.451904 138.06575 9136.694336 138.091232 2809.278809 139.051025 1738.408569 139.075317 6341.273926 139.72612 1315.469116 140.034714 1921.039062 140.106705 7939.583496 141.066299 1902.235474 143.085495 3295.416504 145.101273 7308.10498 147.0439 1970.004517 147.065231 1810.994995 147.08049 9157.666992 147.116852 8328.5625 148.075562 3047.895752 148.112045 18272.431641 149.059891 9848.978516 149.071487 6041.008301 149.096878 2746.148926 149.107239 3005.402344 149.133026 2283.488037 150.091324 14744.977539 151.021088 2645.834229 151.075882 13122.242188 151.11116 1372.111938 152.107056 3079.799561 153.054825 6514.074219 153.091248 3136.681396 156.076981 1100224.875 157.080902 31768.220703 157.100494 12562.830078 159.11705 3383.418457 160.075806 2044.462769 161.059509 2048.467529 161.071411 6887.773926 161.095581 3018.013916 161.107513 2303.491211 161.132767 2448.152588 162.091232 7702.541016 163.075394 6427.364746 163.087921 2144.084717 164.070801 1656.754761 164.107056 7189.825195 165.054916 9779.506836 165.0914 6046.459473 166.032959 2498.09375 166.086304 39539.191406 166.122726 1756.220581 167.069809 2704.253662 167.090164 2589.133301 167.117905 8342.024414 169.133713 117148.0 171.116669 8113.369629 173.095734 2112.038574 173.132751 2340.945801 173.980927 1722.61377 174.091461 2947.644775 174.127502 8570.026367 175.111847 9253.648438 176.071014 6128.911621 176.107178 7240.257324 177.05455 23649.595703 177.090103 5389.043945 177.10405 1763.247192 177.126953 2249.764404 178.057816 1655.198975 178.085434 2943.237061 178.122833 2054.980713 179.070389 8376.272461 180.10173 10711.639648 181.086182 2553.289307 182.08139 7743.347168 183.101974 7677.213379 189.102295 6260.337891 189.126419 10072.25 190.085449 5754.669922 190.122238 70779.875 191.082413 2634.570801 191.125305 12279.974609 192.048065 7414.007324 192.101486 15781.959961 192.150894 1481.516602 193.050095 2125.262939 193.122238 8489.327148 194.070511 4278.435547 194.080994 7197.636719 194.098953 1349.546753 194.117905 7122.88916 195.065384 7961.673828 195.113968 2229.06665 199.111267 3261.9729 201.127457 2206.349609 206.116928 1553.057617 207.11293 5352.115723 207.133362 1842.711792 208.097473 63627.90625 208.146194 188489.34375 209.096375 196589.125 209.128967 9910.560547 209.147903 6160.865723 210.113632 2249.154785 212.091873 8564.517578 212.129044 5639.270508 213.124283 2009.989502 217.101517 2282.175781 217.122513 16399.976562 218.116516 13754.765625 219.116501 4756.117188 219.137329 2029.528809 220.097061 1816.811646 235.10968 4873.222656 235.133011 13155.125 235.154144 1846.267456 236.092758 14984.673828 236.129562 59213.53125 237.124695 9691.024414 237.147369 3266.289795 238.085861 2056.462891 238.107666 33958.433594 253.117874 7889.513672 253.154999 41229.058594 253.190704 10020.498047 254.102676 26445.847656 254.142334 327489.875 255.081863 6056.71582 255.101852 17975.117188 255.136261 55106.691406 255.205048 13507.712891 END IONS BEGIN IONS TITLE=CCMSLIB00016339603 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C9:4 (delta mass:132.0576) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=C=CC=CC=CC=CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C17H19NO/c1-2-3-4-5-6-10-13-17(19)18-15-14-16-11-8-7-9-12-16/h2-13H,1,14-15H2,(H,18,19) INCHIAUX=VPZRZNJASICHAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339603 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339603 SCANS=1198 62.308552 1408.582275 79.054497 4283.253418 79.844688 1329.722168 79.928543 1492.067139 91.054214 8762.381836 103.054039 4299.036133 105.069962 410646.5625 106.07328 14521.612305 114.493095 1524.069702 122.096458 202603.609375 123.099915 6088.262207 133.064743 3100.601074 165.119415 1542.930054 168.9478 1593.051514 191.588013 1608.466675 195.138107 1629.966919 208.20697 1915.557739 229.39447 1865.07605 254.154358 87475.375 254.211746 3139.72876 255.158707 7281.346191 END IONS BEGIN IONS TITLE=CCMSLIB00016339604 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C12:2 (delta mass:178.1331) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC=CC(=O)NCC(=O)O INCHI=InChI=1S/C14H23NO3/c1-2-3-4-5-6-7-8-9-10-11-13(16)15-12-14(17)18/h8-11H,2-7,12H2,1H3,(H,15,16)(H,17,18) INCHIAUX=VGIODQWNALSHAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339604 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339604 SCANS=1199 76.040619 6502.066895 79.054825 6971.730469 81.034538 1619.546387 81.070587 13514.288086 83.05043 5648.32373 83.086777 5188.074219 85.029381 1127.17749 85.065437 9026.368164 86.061134 1688.561279 87.045082 1299.305786 91.055252 2089.30249 93.070381 11110.948242 94.074554 957.735229 95.049606 9067.797852 95.085991 11263.667969 97.029373 930.387695 97.065109 9586.866211 97.102318 1845.091309 99.044518 10954.042969 99.080887 10595.472656 101.061211 1745.110962 104.199371 1041.616577 105.071175 6348.397461 107.085884 14620.569336 109.065102 11798.794922 109.101517 10666.179688 109.226158 995.19458 111.045067 1404.162598 111.081017 7778.299805 112.076019 21512.587891 113.061058 4939.53418 116.070847 27094.625 117.075668 1624.91333 119.086159 7816.485352 121.066017 3816.362305 121.10154 7550.187988 123.082069 7514.225098 123.118324 2137.143799 125.061401 3994.570557 125.089111 1512.313232 125.097771 5808.616699 127.077187 5298.265137 127.112839 2359.790527 131.086853 3686.603027 133.101166 7932.575195 135.082108 6370.214844 135.118607 11799.594727 137.061203 4055.61377 137.096146 7407.106934 138.127731 32328.025391 139.077057 4377.644531 139.113541 3896.333252 139.13295 5036.477051 141.055588 1170.345825 141.092438 6350.312988 145.102676 2210.591309 147.082092 1426.006226 147.118057 2116.195312 149.097931 6365.306641 149.134277 4200.213867 151.077209 5298.211426 151.113678 5501.141113 153.091019 7420.259766 153.129135 5018.556152 155.106506 7516.26709 157.10228 2152.869385 159.11908 5004.141602 161.097916 2224.642334 161.133194 1657.291748 162.136551 1206.406128 163.077286 1042.650391 163.114105 3704.924561 163.150391 2079.859863 165.092209 1389.602539 167.072037 3525.829834 167.095764 1110.284424 167.108597 5002.873047 168.140335 1344.312134 169.085953 15352.157227 173.050049 945.328003 173.098572 1216.184448 173.134949 3878.36084 175.113632 1158.642944 177.092758 1329.192017 177.165192 1537.231567 179.109024 4153.728027 179.145187 1402.021362 181.087112 4933.493164 182.278534 990.233276 189.045441 970.961914 190.158783 8371.735352 191.109726 3932.061279 191.145782 3556.960938 191.164398 1710.559448 195.104019 4674.974121 195.139297 2839.423096 197.084824 1107.526245 197.118637 1031.889282 197.135132 1310.63501 201.130722 1464.692749 207.138519 2023.619263 209.120392 3855.674805 209.156662 4361.615723 210.151703 1587.690308 217.124451 2198.91748 217.145035 1788.286865 218.156631 1544.742798 219.140411 5334.990723 227.110596 1162.493164 233.11528 1024.250244 235.134598 2102.892578 235.171829 1217.313599 236.133942 1460.579346 237.115158 5323.359863 237.152023 7264.666504 237.188263 1256.589111 238.124329 1053.091919 238.146149 1192.795776 253.146942 4372.337402 253.191544 25850.974609 254.146698 7948.624023 254.172318 97196.460938 255.125366 5427.737793 255.160706 9340.500977 255.181488 15211.830078 255.199036 1544.661255 256.09668 1448.221191 256.161774 1528.869019 END IONS BEGIN IONS TITLE=CCMSLIB00016339605 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C12:2 (delta mass:178.1354) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC=CC(=O)NCC(=O)O INCHI=InChI=1S/C14H23NO3/c1-2-3-4-5-6-7-8-9-10-11-13(16)15-12-14(17)18/h8-11H,2-7,12H2,1H3,(H,15,16)(H,17,18) INCHIAUX=VGIODQWNALSHAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339605 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339605 SCANS=1200 76.039917 48128.449219 78.092323 1104.843872 79.05484 12105.350586 81.034531 1686.644653 81.070419 42031.660156 82.074425 1727.15625 83.049751 11149.268555 83.086845 6893.359375 84.045708 1097.723145 85.029152 2752.969727 85.065338 12525.855469 86.061317 5673.998535 87.045364 4935.759277 88.872864 918.471863 89.060638 1052.859619 91.054588 10731.103516 92.620247 931.165771 93.070328 24413.984375 94.074051 1220.36084 95.049637 15253.15625 95.080376 3234.585449 95.085953 68158.992188 96.090164 4905.469238 97.029686 1900.972046 97.065178 17002.945312 97.102417 4382.320312 98.061165 1018.75116 99.044533 22009.513672 99.081017 7715.587402 101.061081 6666.888672 104.071457 1203.742676 105.070206 20128.585938 106.074425 1619.474731 107.049873 2850.965088 107.0858 23994.216797 108.090218 1947.735352 109.065063 29169.585938 109.101448 15467.451172 110.061928 1052.800903 111.045464 5083.169434 111.08062 16630.101562 112.040787 1826.499512 112.084877 1373.516968 113.054214 1213.064697 113.061195 5880.599609 113.097168 1595.182373 113.963875 987.359314 115.039696 1264.014038 117.070938 2129.268555 119.085716 29423.75 120.089661 2178.424561 121.064796 8656.289062 121.101318 23070.716797 122.106163 1646.753174 123.04528 5174.129395 123.080513 13575.552734 123.088982 956.703735 123.118332 5303.091309 125.059837 12593.672852 125.096115 12279.140625 126.100166 1394.150879 127.075699 9518.416992 127.112823 1658.963745 129.05542 1425.468506 131.085663 9673.387695 133.066132 1390.657593 133.101212 21161.484375 134.105865 3937.452637 135.045578 4808.509766 135.080261 12260.651367 135.116882 16347.658203 136.121368 1233.411011 137.061325 4857.319336 137.096115 9411.026367 137.133606 2014.850952 139.0755 8366.34668 139.113449 5999.425781 141.055984 2083.628418 141.092575 6727.744141 142.976746 1092.49646 143.070801 1685.825562 143.086838 1368.693604 144.96228 1615.365356 145.091949 1508.424438 145.101028 7955.61084 147.082153 1279.880371 147.11853 6320.391602 149.061111 1523.448242 149.096146 12240.083984 149.133972 4569.094238 151.077057 6616.408691 151.111603 7021.422363 151.149109 1789.978271 153.091156 7861.657227 155.07283 1600.697754 155.10759 3057.681885 157.088608 1184.548462 157.101837 3268.187988 159.040375 4618.918945 159.069626 1711.606445 159.08226 5724.070801 159.118896 7099.635742 161.013809 1100.699341 161.061523 1171.832153 161.085999 1563.292236 161.09816 7618.773438 161.132324 35560.328125 162.138 5761.523438 163.076904 1470.06958 163.111526 7872.725586 165.092804 4217.962891 167.071762 2455.354004 167.108643 4142.865723 167.145142 1496.44043 169.085678 13812.618164 170.059006 1953.172729 171.069153 4267.205078 171.118134 2060.00415 173.085007 1223.748291 173.098282 6329.989746 173.132492 7674.101074 175.077515 1262.939087 175.113693 5021.002441 177.091125 7543.445801 177.129669 4730.572754 178.097717 1107.060669 179.072281 1507.190308 179.106873 8289.825195 179.142822 19202.974609 180.149033 1263.51001 181.051804 5183.71582 181.087463 1800.275146 181.124847 4769.401855 183.040176 2451.257324 189.13031 1297.470581 191.106613 13947.485352 191.145645 5792.455078 192.043701 8540.019531 192.113266 1130.17688 193.124161 2521.121582 195.101181 7139.601074 195.140579 4111.396484 201.050583 2219.300293 201.092911 2298.388184 201.128738 1637.567261 208.142899 1149.202271 208.152939 1760.196411 208.169678 14505.140625 209.117203 8360.169922 209.156219 4374.583496 209.174301 1068.111328 210.150238 1907.19458 217.125015 4767.702148 218.128708 1364.930542 219.102493 17916.849609 219.13768 16778.205078 231.057846 1116.674072 235.135818 6018.931152 235.171661 1885.813599 236.136337 1927.778809 237.112076 11625.314453 237.152298 11860.883789 237.169754 1276.151367 238.149246 7315.42041 242.556152 966.948792 245.071198 1741.797607 249.093597 1779.002686 253.142227 7453.876465 254.147476 4772.475098 254.178986 15939.522461 254.214859 1085.896118 255.120758 37189.402344 255.160614 1687.040649 255.18161 1653.459473 256.131256 2374.603516 256.158661 8889.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016339606 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C8:2 (delta mass:122.0734) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C14H23NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h6-9,11-12H,4-5,10H2,1-3H3,(H,15,16)(H,17,18) INCHIAUX=LGOCNMOAFVDQQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339606 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339606 SCANS=1201 53.039173 2853.963623 55.01844 5985.735352 55.054775 63184.285156 56.049999 8596.404297 56.647957 1796.065918 56.965611 1972.943848 57.034042 3292.281738 57.070488 11707.25293 57.283367 1848.42395 58.549511 1700.200806 60.045055 2296.187256 60.525387 2789.988037 61.640366 1620.266602 65.039314 2750.750732 67.054634 175763.8125 69.033897 2318.209229 69.070236 64941.171875 70.065773 3015.51416 71.049461 2978.544922 71.085991 3671.265625 72.081223 3905.5354 73.065071 3038.595947 74.023987 44803.523438 74.060295 2682.92627 74.096901 6587.957031 77.770592 1716.981567 79.054443 25245.123047 81.033623 7416.936035 81.070114 207338.828125 82.06559 1839.720947 83.04924 4750.819824 83.085815 30696.46875 84.044594 20137.964844 85.065201 3606.35083 85.101509 2900.619873 86.096611 2971265.5 88.039368 2362.079834 91.054199 5453.060059 91.867264 3195.105957 93.064056 2141.82959 93.070015 54818.695312 95.049095 5729.971191 95.08564 1266728.75 96.044319 5360.717285 96.979538 1983.540894 97.065201 10005.681641 97.101303 59111.933594 98.060181 7141.260742 98.096565 3735.031982 99.080429 2746.352783 105.070198 4971.382812 107.085487 26490.804688 109.101242 15206.484375 110.059807 3068.932129 111.080673 8384.552734 111.117111 2236.725342 112.075775 13794.871094 115.074921 3500.431641 117.571335 2496.609131 121.10125 22093.216797 123.080536 90232.445312 123.116982 5346.776367 124.111954 3711.450195 125.096344 8878.650391 130.086426 70937.632812 132.102036 1891528.125 135.117035 7952.770996 137.132202 2320.336426 138.091232 6140.27002 139.11203 5033.469238 140.10704 87098.960938 142.122528 4079.101807 149.132675 3857.093506 149.421036 2058.358154 151.112259 2005.750244 152.107147 332335.53125 154.122864 4595.421387 163.148376 48891.0625 166.122757 7918.34375 166.159439 6377.069824 169.228012 2309.626221 170.117691 3644.076416 170.190567 13960.131836 181.158707 38172.191406 195.113556 4998.058105 198.185425 219321.3125 199.169128 2513.295654 208.169876 1202826.75 212.165085 13767.617188 218.57634 2040.936035 236.164932 37270.980469 248.897522 2510.194824 254.175491 312130.4375 254.211914 9453.589844 265.456482 1955.593018 END IONS BEGIN IONS TITLE=CCMSLIB00016339607 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C7:2 (delta mass:108.0568) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC=CC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-2-3-4-5-6-11(16)14-9(12(17)18)7-8-10(13)15/h3-6,9H,2,7-8H2,1H3,(H2,13,15)(H,14,16)(H,17,18) INCHIAUX=IXTHOKXATOQVHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339607 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339607 SCANS=1202 55.054729 2291.901367 56.049973 19608.324219 60.081177 55679.089844 60.712605 2271.092041 61.02869 2552.23584 61.040287 2903.190186 61.084538 4028.131836 62.746796 2323.510742 67.054604 10303.37207 68.049774 3104.756836 69.070206 3400.837402 70.065331 4572.054688 71.049347 2353.360352 71.948486 2227.309082 72.080994 52211.949219 74.024055 3918.307373 74.586761 2171.991211 79.054291 10879.558594 80.049583 30808.318359 81.033577 179160.71875 81.069916 57533.683594 82.036865 4251.830566 82.065147 69437.9375 83.049309 10952.806641 83.060379 39096.558594 83.068474 3214.611084 84.044411 652448.75 84.080795 545000.6875 85.02845 70700.25 85.047653 13363.47168 85.064835 4852.536621 85.078972 4290.282227 85.084038 41698.261719 86.096397 24080.794922 88.039497 2376.520752 91.054184 6403.483887 94.065102 61618.5 95.048782 2975.768799 95.060387 5950.769043 96.080788 17964.386719 98.059944 9044.071289 98.096367 3820.226074 101.070862 128314.9375 102.054756 21092.238281 106.065163 3013.588135 107.085312 2655.59082 108.044273 389111.53125 108.080566 4765.27002 109.028336 670909.5 109.047653 33520.730469 109.064659 132972.25 109.072075 3422.575195 110.031494 29942.806641 110.06002 10793.46582 110.067314 2724.942871 110.096474 2372.929932 111.043861 9430.104492 112.038368 9498.777344 112.075203 3209.69458 114.065865 10174.490234 117.057167 2609.003662 117.069664 4175.614258 118.064934 4594.314941 119.469635 2505.531494 120.080612 29158.375 121.028351 28852.369141 121.064728 3750.576904 122.060074 10206.416016 123.055168 4235.63623 125.023491 3749.758301 125.059616 15273.180664 125.070671 10075.783203 126.054832 243541.03125 126.090981 10829.289062 127.039085 20646.279297 127.058136 3832.430908 127.074966 2821.54126 128.070465 13027.87207 129.065659 110209.789062 130.049789 1377664.0 130.086166 202989.65625 131.053162 43009.121094 131.088913 11991.491211 132.080505 17733.261719 133.087723 14318.485352 134.096344 19040.96875 140.033829 4067.588135 140.107224 3133.57251 140.596451 2558.476318 142.086044 11206.160156 143.072403 3652.482422 144.349792 2638.109131 146.059265 2964.029297 146.095963 19877.689453 147.076416 71716.171875 147.090012 4497.988281 147.102692 3033.077881 148.111923 1112415.25 149.059784 68466.8125 149.071014 4831.420898 149.115509 132398.703125 150.063248 14812.674805 150.090698 5004.986328 151.039459 3737.383545 151.086456 51501.210938 151.600632 3031.841553 153.054626 86112.445312 154.057953 11085.916016 158.096359 117520.890625 159.100693 5248.101074 160.09938 11986.791016 163.122635 22674.578125 164.070923 12269.352539 164.106674 5390.630859 165.138519 23918.59375 166.085785 4237.863281 166.122025 11795.770508 166.142731 2788.956299 167.070618 3707.296631 167.117828 5284.398926 168.113235 37161.429688 169.060654 3695.855957 173.055847 3454.089844 173.107208 12352.105469 174.02179 6014.276367 175.122879 605194.5 176.070511 2915.694336 176.106903 46328.476562 176.126205 37910.1875 177.029266 3766.755371 177.054825 5640.496094 177.101974 10528.931641 184.109299 2879.091553 184.996124 3029.421875 188.069595 2708.049072 189.101883 5766.139648 190.12207 3044.045654 191.081711 6064.336426 191.117645 96420.15625 192.065857 17604.457031 192.101807 179753.765625 192.119492 9949.470703 193.069519 2876.435059 193.106216 27046.476562 194.081787 3098.197754 194.130371 2803.481445 195.047501 4779.97998 195.064514 72435.195312 195.08194 3065.198486 195.112411 19659.107422 196.05838 17660.064453 208.096466 5390.864258 209.093872 19857.597656 209.128494 79001.75 209.164536 4304.383301 210.076828 18524.234375 210.127274 11832.592773 211.143799 69131.867188 211.162857 3613.681152 212.147491 10000.415039 214.118866 3305.889648 219.112976 55254.742188 220.11644 3497.250977 227.139252 30598.65625 237.088455 30662.220703 237.123032 181081.15625 238.070572 49272.308594 238.105957 9281.273438 238.127365 18915.962891 254.100876 5462.689453 254.137054 53124.097656 255.083923 55564.445312 255.13356 1136469.875 256.137451 223157.109375 257.13916 11963.154297 257.882019 2953.896729 END IONS BEGIN IONS TITLE=CCMSLIB00016339608 PEPMASS=256.191 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C8:1 (delta mass:124.0887) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C14H25NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h8-9,11-12H,4-7,10H2,1-3H3,(H,15,16)(H,17,18) INCHIAUX=GWMVHRYNRYCEHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339608 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339608 SCANS=1203 53.358971 1373.825684 55.01833 9454.056641 55.054798 132168.625 56.058117 1523.372559 56.965515 1143.850708 57.034088 6038.181641 57.070396 19184.693359 57.647907 1129.734863 60.523949 1525.106079 65.281944 1172.407959 66.696854 1007.711182 67.054672 46168.128906 68.057953 1873.996948 69.033958 12216.947266 69.070244 44764.246094 69.839134 1155.106323 71.049614 9367.694336 71.085838 7077.813477 74.024055 7363.397461 78.829056 1309.744263 79.054543 22788.765625 81.033844 1791.248657 81.070129 62952.410156 81.652946 1145.287354 82.073563 3022.435059 83.049507 12170.092773 83.085724 67234.757812 85.028732 5419.531738 85.064926 13706.643555 86.096626 689125.9375 87.044136 17309.650391 87.100082 10386.642578 89.059769 2903.844971 91.054344 17025.591797 93.070053 28163.546875 95.049316 14630.212891 95.08567 44558.578125 96.089317 2461.605713 97.064873 13658.060547 97.101357 178837.859375 98.1045 5011.436035 98.975502 2156.953857 99.044113 5451.072266 99.08065 13776.470703 101.059837 5233.97168 103.05426 1749.787842 105.033646 125780.632812 105.070061 21167.529297 106.036919 20227.886719 107.049515 8663.660156 107.085533 34193.710938 109.064941 7929.461914 109.101265 27463.224609 110.104332 1968.533691 111.044205 8389.081055 111.080757 8754.799805 111.116455 2477.77124 113.059624 5289.337402 113.096176 3147.980713 115.039452 1571.206543 116.986038 1501.860352 117.070343 11021.279297 119.049179 1555.468262 119.08564 36869.578125 121.064705 14114.992188 121.101166 22550.410156 122.104553 1546.054199 123.044365 2247.814209 123.080513 13103.004883 123.11689 14947.581055 124.120697 1685.365112 125.060097 7648.55127 125.096245 60243.585938 125.105606 2148.002441 126.099831 2514.060791 127.075691 2086.220215 129.054703 2526.535645 129.069397 3014.574951 130.050217 6035.486328 130.086365 7243.442871 131.049545 3211.870361 131.085495 14710.589844 132.102036 576227.4375 133.065216 3118.578857 133.100571 24753.287109 134.104843 3239.481689 135.080719 15338.90625 135.11705 11384.208984 136.083969 1838.543945 137.059998 2894.614258 137.095856 19464.617188 137.132706 2270.880127 139.075668 6343.218262 139.112228 5895.724121 141.070114 1929.998413 141.091156 5100.568848 141.127884 1773.88269 143.085373 5364.282227 145.101517 16334.749023 146.105087 2376.148438 147.080978 13312.624023 147.116959 18851.03125 148.120316 2249.655518 149.096039 6076.256348 149.132919 13574.101562 151.075333 6405.291992 151.112045 5971.557617 153.054001 1550.343506 153.09108 5365.876465 154.122711 8347.304688 157.101471 8362.498047 159.080872 2396.148682 159.117172 21928.150391 160.120651 5379.560059 161.095871 11504.128906 161.132843 26470.957031 163.11203 3350.657471 163.148468 2815.575439 165.090881 15927.97168 167.070114 6401.050293 167.143204 1678.694214 171.116257 1358.685547 173.096924 1478.320435 173.132629 16546.75 174.135971 3105.503906 175.112961 4309.969238 175.148376 44838.328125 177.05481 21460.019531 177.090683 2275.230957 177.127625 6216.399902 178.058716 2291.447998 178.130356 1915.009888 179.107391 2515.161621 181.086426 2295.343262 183.117111 7023.016113 184.119858 1751.215698 185.132706 18979.767578 190.986969 1453.407104 191.143463 8919.428711 191.179214 1954.325806 192.146408 5296.634277 193.158798 21326.539062 194.073151 9039.845703 195.075302 2330.229492 195.101761 19304.945312 195.138199 6596.48584 196.105667 6986.519043 197.132965 1950.692383 197.152267 1327.514404 199.148193 2558.171143 201.127762 15311.645508 201.166473 1722.569824 202.131195 5953.111328 203.143494 71790.835938 209.096375 144465.1875 209.15274 2714.332275 210.099686 80946.476562 210.18544 48164.394531 211.102417 2548.702881 219.138382 20840.869141 220.14241 8121.244629 221.120239 3236.286865 221.153915 115066.570312 222.157562 2657.12085 237.112595 1978.845703 237.148224 11435.777344 237.185898 1640.353882 238.152405 2981.249023 238.181549 2993.564209 239.164444 23203.521484 239.182785 1470.765503 255.101273 22929.884766 255.123642 1827.119751 255.176971 2711.432617 255.211151 25779.851562 256.104401 10832.272461 256.190857 125812.375 256.214478 13402.148438 256.263245 46142.574219 257.152344 3120.109375 257.192505 12042.334961 257.223724 1963.94458 END IONS BEGIN IONS TITLE=CCMSLIB00016339609 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C7:1 (delta mass:110.0726) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C12H20N2O4/c1-2-3-4-5-6-11(16)14-9(12(17)18)7-8-10(13)15/h5-6,9H,2-4,7-8H2,1H3,(H2,13,15)(H,14,16)(H,17,18) INCHIAUX=AXNHGXWFXBVHSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339609 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339609 SCANS=1204 55.018341 8658.150391 55.054668 62588.902344 55.974365 1382.883057 56.049873 5663.924805 56.058025 33499.171875 57.033939 1694.982422 58.065636 1424.497437 58.419151 1153.723267 59.884125 1008.484558 60.08115 5250.078125 61.040028 21631.173828 63.603954 1267.827148 67.05452 1655.133179 69.033806 1475.002075 69.070175 23968.216797 70.065239 1828.516357 70.073502 10553.570312 71.08577 1581.766602 72.080795 1409.146606 74.023926 2945.010254 74.096802 1253.091919 79.054222 1511.926514 81.069931 13621.694336 83.060432 65251.078125 83.085548 106611.179688 84.044403 202486.015625 84.063728 31549.349609 84.080925 3060.63623 84.088844 87239.476562 85.028389 52067.882812 85.041786 6641.82666 85.047676 83810.554688 85.092377 6664.234375 86.048714 6095.445312 86.096176 1967.822998 88.111992 7378.314453 91.054787 1242.828613 93.069992 6347.766602 95.085472 7087.133789 99.0439 1585.957397 99.0802 2395.534912 101.070847 71728.414062 102.054802 8721.964844 102.068169 3298.63623 102.074158 35597.550781 103.058083 2332.364502 107.085335 2196.189697 109.101036 1786.642822 111.080338 111497.351562 112.083656 125312.59375 113.085571 9863.487305 119.085457 6940.902832 121.064468 1558.563843 121.101418 1519.150391 123.080025 1746.846802 123.116608 24046.564453 124.120216 2720.281982 128.097122 1743.460938 128.106827 77192.132812 129.065704 165989.46875 129.101257 2474.586914 129.110321 79744.046875 130.049789 692599.4375 130.069656 105918.632812 130.11235 8408.246094 131.053299 464619.8125 131.069916 18592.861328 132.054092 104260.992188 132.080673 2505.663086 133.101471 1783.132812 135.080215 7130.26709 137.095459 5151.428223 138.090958 1752.843994 139.112106 1869.122925 144.080505 8406.835938 145.064896 1630.614868 145.100754 2031.36438 146.059814 10457.436523 147.076279 213738.46875 148.080063 163296.0 149.08078 30992.134766 153.090729 2682.733398 153.138779 1677.119873 154.122437 15466.863281 159.079391 1927.50769 160.0728 1336.100586 161.095856 9272.697266 163.075195 6614.931641 165.090897 1814.277344 166.122818 1449.354736 167.125854 12354.076172 168.080811 2643.805908 169.088821 5893.399414 171.103149 1936.894653 171.149078 6197.174805 177.090866 1368.929565 179.106354 7451.491699 181.086853 7089.446777 182.095932 25740.013672 183.101761 3235.008545 184.112274 2965.217041 186.127625 55384.601562 188.070236 29399.652344 189.075134 1621.583252 189.090698 10936.443359 194.11792 3052.251221 195.120712 15322.501953 196.111206 31768.199219 197.115448 1658.718262 198.126892 1689.735596 199.096344 9193.350586 199.144302 6305.88623 200.10733 2790.81665 200.126755 1500.842407 201.112625 9570.544922 207.101181 5602.141602 211.144302 2369.213379 212.127579 5122.917969 212.147476 25043.246094 213.13118 19908.402344 217.155624 2098.802246 222.186447 2584.268066 223.096405 1934.093018 224.106842 12296.491211 225.112732 3256.172363 240.121704 5082.285156 240.142319 16734.480469 240.163849 1559.020996 240.171921 1597.251465 240.194641 17639.271484 241.126129 115555.578125 241.19812 3294.493652 242.116409 117103.40625 242.175003 7728.428223 243.121155 9228.040039 258.152283 198266.0 258.205688 36587.714844 259.109589 2292.530273 259.151764 41991.089844 259.20578 10284.205078 260.184906 22005.339844 278.245819 1449.252197 END IONS BEGIN IONS TITLE=CCMSLIB00016339610 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C7:1 (delta mass:110.0728) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C12H20N2O4/c1-2-3-4-5-6-11(16)14-9(12(17)18)7-8-10(13)15/h5-6,9H,2-4,7-8H2,1H3,(H2,13,15)(H,14,16)(H,17,18) INCHIAUX=AXNHGXWFXBVHSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339610 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339610 SCANS=1205 52.92522 45907.128906 55.018356 438406.96875 55.054707 4192849.0 56.050034 256906.078125 56.058182 74490.46875 58.335434 49513.246094 59.116749 64092.804688 62.862484 53012.035156 69.070168 1263173.75 83.060501 5047381.5 83.08564 10931578.0 84.044479 15179922.0 84.088959 327603.5 85.028893 56866.480469 85.047676 348746.84375 86.096367 72401.921875 87.526398 59921.625 93.069824 82095.632812 97.878975 70960.320312 101.070953 6130459.5 102.054932 743251.1875 102.074066 136862.78125 102.140388 55920.558594 109.718643 58078.054688 111.080444 12260314.0 112.083496 497567.0625 128.107025 8705445.0 129.065826 16038339.0 129.110138 418218.6875 130.049896 65468660.0 131.053436 2012393.875 134.270645 57570.589844 144.947006 56970.398438 147.076416 22550988.0 148.06044 64825.800781 148.0802 726335.8125 166.123138 820450.8125 194.117432 1242526.75 198.657654 59027.742188 211.144104 1601785.625 212.128128 1254090.875 212.147842 117551.375 224.748322 65678.875 239.139023 943489.5 240.122971 7297382.5 241.126297 527951.5625 257.149414 12449098.0 258.152435 977121.625 END IONS BEGIN IONS TITLE=CCMSLIB00016339611 PEPMASS=257.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C5:1 (delta mass:82.0414) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) INCHIAUX=RQJQFBHVDONZRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339611 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339611 SCANS=1206 52.038055 2665.21582 52.18 2470.217041 52.565079 3682.401855 54.9674 2965.580322 55.054653 107871.539062 60.055984 144133.21875 69.03376 13805.878906 70.065361 336575.96875 71.049248 22936.917969 71.06881 3908.514893 72.056114 2948.829834 72.080986 107171.960938 74.230621 3046.860596 75.638931 2702.381104 77.359322 3027.733154 82.065193 16497.457031 82.680618 2829.866211 83.049194 1300049.25 84.044434 3462.08252 84.052528 27233.091797 84.080696 11830.469727 89.059654 60057.925781 97.064133 3770.86499 97.075981 48553.914062 98.059875 19080.541016 100.075699 35758.578125 100.740723 2534.398438 101.059189 3133.29541 108.739822 3019.452881 109.064751 3981.127441 111.080185 4560.477539 112.075401 5809.69043 112.086845 221731.046875 113.059608 3497.594727 113.061577 3295.456299 113.070763 98174.421875 114.05484 5987.418945 114.102501 250197.484375 115.086472 98015.859375 116.062874 6216.442871 116.070587 136952.140625 120.88208 2912.859863 129.11232 4195.717285 130.087311 7368.928711 130.097275 96376.15625 132.684082 3709.102783 133.085785 35135.695312 133.096191 6676.57666 137.023209 5873.735352 138.091202 14736.740234 140.071274 3260.133057 140.081558 6704.636719 141.065399 5691.313477 151.122314 11614.134766 152.106827 24337.544922 152.364029 2964.456055 153.13829 27561.779297 154.122589 87664.46875 156.039703 3249.380859 157.108261 57811.871094 158.092392 1076118.125 159.076523 67580.898438 159.096542 26070.375 165.102264 3719.5625 168.113129 3149.965332 171.032349 3344.522461 172.108322 26335.445312 173.092087 4843.978516 175.118866 1232328.0 176.12294 38553.511719 179.117828 76007.15625 184.072006 11766.488281 189.04364 7595.282227 193.084869 3525.737305 194.12796 19955.611328 196.144333 16601.591797 197.110138 7204.128906 197.128281 215362.328125 198.112366 258381.390625 198.130341 15169.936523 199.115585 6731.162109 213.17038 5083.870117 215.139664 7500.78418 221.115982 4402.199707 222.123734 5220.310059 223.107452 5781.077637 225.123825 4500.818359 229.001923 13768.128906 235.019058 4346.056641 239.149887 111978.523438 240.134018 461080.125 241.137604 33585.632812 247.01329 4047.763184 256.152466 3282.671631 257.160522 2560773.25 258.034943 12445.008789 258.163452 149761.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016339612 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Ornithine-C8:1 (delta mass:124.0885) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC(=O)N[C@@H](CCCN)C(=O)O INCHI=InChI=1S/C13H24N2O3/c1-2-3-4-5-6-9-12(16)15-11(13(17)18)8-7-10-14/h6,9,11H,2-5,7-8,10,14H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1 INCHIAUX=SBYLTOKZHRMDRB-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339612 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339612 SCANS=1207 55.018223 10039.922852 55.054695 45865.25 56.965218 7449.747559 57.033947 9777.300781 57.07045 10460.384766 58.065609 1523.289917 59.049629 6017.797363 60.670296 1181.464722 65.424713 1324.349976 66.522652 1382.063232 67.054649 16767.410156 69.033752 14876.90918 69.07016 15344.889648 70.065407 691695.875 71.049377 36836.226562 71.068787 10025.072266 71.08606 1183.328125 72.08094 2196.355225 72.937263 1282.622925 73.028725 2086.793213 73.065155 5912.696289 74.023972 1345.187988 74.096527 1244.459351 75.04422 2044.209351 79.054466 16344.013672 81.033661 3002.542725 81.070023 85899.304688 81.074829 3183.785156 82.065392 2007.875366 82.073463 5907.200195 83.049194 28150.144531 83.085625 29588.744141 84.044456 8978.422852 84.080826 3073.17041 85.028488 7488.984863 85.064919 25775.107422 86.060181 16640.330078 86.09639 8754.21875 87.044128 2774.230469 88.075768 2634.338135 89.059776 39055.730469 90.06266 2490.828857 90.947426 2477.191406 91.054207 12770.416992 93.069916 31320.134766 95.049141 59451.90625 95.085518 41496.40625 96.05246 3132.271484 96.089363 1281.700684 97.028137 5666.825684 97.06488 40314.671875 97.076035 2353.793945 97.101219 53640.722656 98.059998 12599.330078 98.065948 1084.552124 98.096504 2115.633789 98.104233 1463.027222 99.044044 49574.859375 99.080635 13728.6875 100.047638 1762.099121 100.112068 8604.158203 101.059723 163752.546875 105.069855 20312.455078 106.072983 1585.939209 107.048988 8296.477539 107.085556 35487.472656 108.081116 2443.61084 108.088425 1934.262817 109.027992 1968.137939 109.064781 63807.101562 109.101181 21639.900391 110.067764 2181.799805 110.096352 1377.171753 111.044067 15842.78125 111.080467 50401.992188 112.075668 2279.845703 113.059784 18215.095703 113.070938 39272.191406 113.096062 6282.286621 114.055138 9781.807617 114.090698 1417.590088 115.039017 5421.466309 115.075302 4661.40332 115.086601 110121.234375 116.070587 200885.234375 117.054878 2201.506836 119.085617 39095.53125 120.081009 1954.648804 121.064735 11888.401367 121.101097 17900.726562 122.096275 5942.209473 123.043945 7543.880371 123.072006 2244.105957 123.080452 38450.910156 123.116646 2154.991943 124.083809 2466.424316 124.112045 1828.851196 125.059654 18201.111328 125.096046 47146.0625 127.038612 5564.868652 127.075386 27267.490234 127.1119 6196.089355 128.081116 1544.982056 129.054474 11632.871094 129.069382 2009.9021 129.09079 1513.030396 130.049759 1399.4375 131.049896 1444.739502 131.085388 6047.549316 133.064636 6482.204102 133.085709 16454.28125 133.097809 39912.175781 134.104492 1834.134644 135.054993 1764.839111 135.080536 20220.244141 135.116562 7223.828125 137.060043 16237.02832 137.096146 45665.640625 138.09108 5915.020508 138.10025 1770.001099 139.075531 13319.277344 139.111374 9948.268555 140.999985 1941.603394 141.054474 6314.208984 141.090973 28539.533203 142.122681 79009.484375 143.000381 1500.490356 143.070053 1557.44519 143.085632 5278.803223 143.106476 6173.253906 144.101608 7181.626953 145.064163 1573.500854 145.101089 7850.907227 147.080536 14772.370117 147.116287 9051.366211 149.059204 1814.738525 149.096085 21631.234375 149.131744 2138.462646 150.991699 2060.258545 151.020355 6905.86377 151.075562 27851.931641 151.111786 29728.314453 151.122696 2880.325928 152.023209 2016.107788 152.107239 1396.720459 153.054916 3190.142578 153.091003 24775.039062 154.122498 1934.388794 155.070297 6641.445801 155.106674 8905.770508 157.051773 2482.477051 157.086395 4813.710449 157.101242 8201.825195 158.059402 2586.949951 158.994766 5461.146484 159.008057 1338.700928 159.076584 42722.03125 159.116821 10783.116211 160.083466 3196.087646 161.096146 30401.585938 161.132751 1762.177246 163.075165 8077.059082 163.111862 10417.083984 165.091049 27169.6875 165.127472 2306.906494 167.070404 10381.891602 167.10701 22984.234375 168.077637 1563.846191 169.071869 1360.455933 169.085876 12599.376953 169.122482 1368.123657 170.059265 7718.54248 174.988846 2247.865967 175.111496 29411.837891 175.146835 1990.94043 177.005478 2891.802979 177.090897 6907.041504 177.11351 1706.461426 177.12735 7405.727051 179.070969 15351.613281 179.106628 56364.4375 180.07663 1627.88501 181.08609 12919.613281 181.12207 6648.753906 183.101273 7070.869629 187.026535 3098.950439 187.062683 3117.216064 188.069855 1667.101807 189.09082 7691.347168 191.107086 2231.561768 193.086166 20711.25 193.122147 28181.533203 194.15387 126608.5 195.101669 8572.623047 195.137192 9173.538086 195.157181 6018.129883 196.072723 2328.657471 197.025864 1822.47583 197.080383 3355.167969 197.117813 17336.423828 198.148254 2623.215088 199.063721 7735.937988 199.09613 7420.916016 201.111649 7935.540039 203.106445 21593.943359 203.142059 2008.430908 204.109802 1799.489258 205.087021 2342.790771 205.122055 5592.96875 207.10054 5615.800293 209.117416 33608.484375 211.096252 26754.771484 211.132523 5388.622559 211.180099 9078.824219 212.163864 3320.981445 215.037125 34965.375 215.057922 1977.911377 216.039337 19280.666016 216.096893 3239.354492 217.074707 23739.308594 220.13269 2008.345947 220.152222 3879.628174 220.169678 11052.21582 221.080704 8918.509766 221.117416 69985.8125 221.15004 12419.920898 222.123581 7795.736328 222.14827 2527.456299 223.096481 7720.797852 223.132645 6383.844727 227.174957 1724.329468 229.153961 1653.333496 233.027191 2132.58374 233.050079 12885.944336 234.050415 9990.250977 234.108856 1903.447388 235.085953 11205.506836 238.114792 1939.497803 238.141617 2450.392334 238.160889 2772.661865 238.180237 12495.147461 239.089859 5775.126953 239.127151 54476.238281 239.148514 9493.239258 239.175781 10049.532227 240.134552 7142.812988 240.158524 16372.512695 240.194946 6700.960938 241.107269 2671.350342 241.1409 1347.321533 242.117706 2180.221191 243.125061 7339.145996 256.127014 1937.706421 256.170197 6153.338379 256.192108 37139.023438 257.099304 3276.335693 257.136108 23186.847656 257.185547 194410.46875 258.148132 35446.734375 258.186493 7632.807617 258.206268 8350.240234 276.041321 1583.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016339613 PEPMASS=257.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylcadaverine-C7:0 (delta mass:112.0891) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC(=O)NCCCCCNC(C)=O INCHI=InChI=1S/C14H28N2O2/c1-3-4-5-7-10-14(18)16-12-9-6-8-11-15-13(2)17/h3-12H2,1-2H3,(H,15,17)(H,16,18) INCHIAUX=XCYHROFYCTZMEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339613 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339613 SCANS=1208 81.069931 2474.641113 81.639908 1245.724243 83.049301 3213.090088 84.075897 1909.653931 84.080864 40373.609375 86.096519 395295.09375 88.380486 1275.013184 91.054146 1655.809692 92.670174 1687.108154 93.070045 2403.709473 95.049225 2297.862793 95.085556 133664.578125 96.081047 1269.497437 97.028008 1441.669922 97.064644 2495.635986 97.101616 1513.505127 98.096596 6424.955566 100.075729 1867.930908 102.091415 2502.66626 103.039154 1515.891846 105.069954 2589.871094 107.049126 2729.339111 107.0858 2575.161377 109.064957 3045.596191 109.100868 1764.351074 110.096512 1535.709106 111.044075 2507.655029 112.112106 13729.307617 113.0961 236902.078125 114.055504 1189.232422 118.138435 1383.986816 119.085449 2102.964355 121.065056 2290.115967 121.101448 2178.023926 123.043869 1958.711304 123.080437 5684.226074 124.07637 1806.096924 124.112663 1885.284546 125.060066 2003.737305 125.09639 1722.148071 126.091377 20741.382812 128.107025 424598.5 130.122589 61171.683594 131.085052 1579.820312 133.064056 1451.377197 133.101028 5217.930664 135.080872 3181.744141 136.076004 5232.363281 137.059769 5343.953613 137.095917 2232.470703 138.091614 1884.870483 141.090729 1676.052246 142.122574 10615.869141 145.133591 152734.265625 147.080566 5718.383789 149.096176 1402.677856 149.984955 1564.856079 151.038544 1832.072632 151.075867 7997.053711 152.105621 1368.5 153.055023 2341.670898 157.100861 1706.454956 157.133408 1970.930786 163.076157 1718.222534 165.090515 1881.50708 167.070541 2467.919189 168.881088 1446.29895 175.075333 2907.219238 179.070343 2210.984131 179.106644 2496.722412 180.17485 12133.499023 182.154129 2576.060547 183.115509 2071.664551 183.149261 8824.849609 193.085358 6481.063477 194.082809 1701.288086 196.169952 11092.791016 197.080078 2304.240234 197.131516 1817.605835 197.200134 12126.615234 198.185272 448051.375 211.11116 2826.348877 211.144608 5790.544922 211.180008 1712.83728 212.090622 1912.26001 215.211548 8715.462891 221.080414 3319.366699 221.116989 2602.65332 222.114258 1834.643921 239.143188 2211.666748 239.211761 110916.023438 240.124298 1877.401489 257.222321 5656780.5 END IONS BEGIN IONS TITLE=CCMSLIB00016339614 PEPMASS=257.259 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C10:0 (delta mass:154.1355) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NCCCCCN INCHI=InChI=1S/C15H32N2O/c1-2-3-4-5-6-7-9-12-15(18)17-14-11-8-10-13-16/h2-14,16H2,1H3,(H,17,18) INCHIAUX=YLZYMBSROQKDTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339614 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339614 SCANS=1209 52.727074 6297.521484 55.052483 6734.237305 55.054722 61777.804688 56.965385 13938.241211 57.07032 375938.65625 57.073166 12918.671875 58.342117 6509.224609 60.081333 32106.583984 67.054573 152746.0 69.070183 482716.25 69.39798 6531.289062 70.073357 7519.893066 71.049309 8011.951172 71.085793 642848.1875 71.441231 6499.898926 72.080933 7820.541016 72.089211 9066.890625 73.539948 6572.041504 76.3479 6295.964844 79.05455 18191.027344 81.070038 473815.4375 82.073257 8893.348633 83.085526 55499.222656 84.080887 47926.960938 85.028496 185402.25 85.064903 12211.178711 85.101265 380366.84375 86.096497 14318199.0 87.09404 24149.783203 87.099701 324977.75 88.039162 57511.214844 91.054222 10485.458008 93.069763 33872.523438 95.085472 496864.875 96.089088 17406.744141 97.101418 16458.576172 102.091232 33227.089844 103.122932 1462734.875 104.12632 18653.269531 105.07 16155.692383 107.049652 9540.386719 107.085518 40168.578125 109.101318 31262.994141 121.101112 19010.990234 121.160362 10051.958984 123.080452 10528.452148 123.116554 31463.482422 131.085922 8412.512695 133.085663 8829.87793 133.101013 10580.69043 135.116425 13396.457031 137.132614 127442.359375 144.102081 18876.923828 147.11644 17628.941406 147.588699 11843.206055 154.59671 16980.529297 155.143036 1222859.625 156.145874 53758.792969 161.13237 9939.289062 161.604065 15824.694336 162.112717 43802.125 168.613022 7864.549316 172.169464 278585.09375 184.1698 115706.226562 193.139099 15043.647461 198.184814 8387.837891 217.117996 14251.121094 223.169479 33152.640625 224.626297 14906.829102 228.153976 11232.899414 234.951523 43348.449219 237.159653 15339.827148 240.232178 4497832.5 241.210266 9877.52832 241.235397 320634.0625 257.258606 11645096.0 258.205719 39090.46875 258.261688 856232.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339615 PEPMASS=257.259 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C11:0 (delta mass:168.1513) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC(=O)NCCCCN INCHI=InChI=1S/C15H32N2O/c1-2-3-4-5-6-7-8-9-12-15(18)17-14-11-10-13-16/h2-14,16H2,1H3,(H,17,18) INCHIAUX=UTVFFWKJEVXJTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339615 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339615 SCANS=1210 52.419495 9671.857422 54.741142 7996.064941 55.054737 12991.59082 57.070343 20077.65625 57.706581 7488.845703 62.130035 16895.904297 62.132732 12066.007812 67.054626 22443.966797 69.070152 281350.53125 71.085991 10760.40625 72.081055 2652394.75 73.084518 9638.478516 80.768791 9914.37793 81.070023 252142.828125 83.085648 14632.500977 85.101555 14064.076172 86.09642 17529.943359 89.107414 174216.390625 95.085518 1046680.8125 97.101166 13085.850586 109.094322 13578.386719 109.101028 72916.59375 111.116806 26597.365234 113.095909 18716.621094 125.132133 13377.694336 131.158157 9423.353516 143.657623 9387.349609 151.136932 17832.953125 151.148117 207012.0 169.158829 134654.015625 186.185165 93408.554688 198.185181 62604.472656 213.101273 20017.619141 216.663452 9926.578125 228.125443 20527.681641 229.170456 26760.15625 240.232208 5104155.5 241.235977 17492.265625 257.130646 24436.152344 257.1651 612045.6875 257.258667 2883641.75 END IONS BEGIN IONS TITLE=CCMSLIB00016339616 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C8:3 (delta mass:120.0576) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC=CC=CC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C16H19NO2/c1-2-3-4-5-6-7-16(19)17-13-12-14-8-10-15(18)11-9-14/h2-11,18H,12-13H2,1H3,(H,17,19) INCHIAUX=MTLHADPDMIKJMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339616 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339616 SCANS=1211 77.038818 15514.833984 79.054398 3798.81543 81.03376 5653.952148 84.044319 3149.599365 84.075691 5168.254395 84.080917 206588.453125 91.054298 221710.828125 93.069931 619903.875 94.065079 10764.110352 95.04908 37956.730469 98.060326 3219.755859 102.09124 5786.126953 103.054245 253554.5 105.03373 4362.79834 106.065216 11429.961914 107.048996 3114.470703 107.072914 5608.484375 107.085289 5420.232422 113.059357 4500.251465 118.065346 4084.619873 119.049751 2809.424072 119.072945 4533.880859 120.080872 650101.375 121.064804 11552732.0 122.06015 22718.033203 122.072662 3526.382568 123.067825 18771.769531 123.080948 3419.347656 123.116776 5907.126953 124.076096 3567.628906 126.326241 2715.646729 133.088501 15408.619141 135.067719 11039.167969 136.075729 647061.6875 137.083664 102384.90625 138.091324 318627.625 141.09111 29563.917969 149.08403 22040.082031 150.091431 636021.75 164.107025 36182.847656 169.085815 41226.351562 173.107986 7022.92627 183.294052 2875.062012 212.108292 4679.949707 213.112122 79899.617188 225.105194 13823.240234 226.14389 96583.476562 227.12999 21807.603516 228.099991 2905.523438 231.117737 3370.184326 240.120941 43851.777344 243.12709 33240.875 256.13327 17292.648438 258.148773 894643.3125 258.171204 283711.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016339617 PEPMASS=258.205 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C8:0 (delta mass:126.1035) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) INCHIAUX=NJIYXAMLJYXSKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339617 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339617 SCANS=1212 50.132668 716.815552 54.313145 758.93103 57.070328 3682.178467 59.222862 813.315979 61.040234 927.424194 63.16119 927.176941 64.18882 883.951416 67.03241 830.50647 79.011864 1012.527771 83.973755 893.378296 86.096359 22032.273438 91.059029 988.222717 94.856438 986.380066 95.259033 1012.491516 98.986855 1112.513672 105.070168 1029.727783 107.086212 879.036072 114.066444 1265.144287 130.05011 1606.848389 132.101898 15470.838867 137.150848 1163.212646 152.974457 1583.430176 160.384033 889.2146 161.20079 985.078979 177.030457 1229.513428 184.052582 1236.003296 199.095444 1025.436035 257.137085 2006.578003 258.108063 1171.029419 258.279114 9307.901367 END IONS BEGIN IONS TITLE=CCMSLIB00016339618 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-aminovaleric acid-C9:0 (delta mass:140.1194) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC(=O)NC(CCC)C(=O)O INCHI=InChI=1S/C14H27NO3/c1-3-5-6-7-8-9-11-13(16)15-12(10-4-2)14(17)18/h12H,3-11H2,1-2H3,(H,15,16)(H,17,18) INCHIAUX=KHVKRBTWWYOLSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339618 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339618 SCANS=1213 53.002487 2117.843994 53.038792 1676.177124 55.018108 1945.259766 55.054512 70528.507812 56.049728 2129.658936 57.03376 6225.068848 57.057522 1986.739868 57.070118 222125.8125 58.065311 2459.563232 58.073437 6004.044434 59.049141 1865.973389 60.044933 1382.890747 61.039833 7728.757812 67.054268 58253.039062 68.057617 2436.100098 69.033615 2796.396973 69.069878 47327.566406 70.065216 1787.815186 70.073357 1671.759155 70.969788 1302.691895 71.049179 13287.698242 71.085526 204780.296875 72.080734 1564140.125 73.064651 2395.714111 73.077896 1631.376221 73.084038 29832.599609 73.087761 1210.130859 74.059868 2556.884277 74.096405 1269.352905 76.039177 2497.554688 76.075752 5902.709961 79.054153 9366.526367 81.069801 125847.164062 82.073135 6618.949219 83.049042 7312.391113 83.085419 43808.09375 84.044075 1512.099243 84.088768 1766.341797 85.028343 2856.611328 85.064743 22038.570312 85.101151 11797.477539 86.059975 15710.955078 86.067848 1416.992554 86.096306 234407.46875 87.044228 1551.885742 87.09948 5769.572266 90.054939 8701.244141 91.054115 18030.798828 91.472694 1428.027344 92.057434 8015.070801 93.069771 23066.369141 94.073471 1676.940308 95.049248 8987.045898 95.085403 78770.867188 96.088707 9666.710938 97.064499 17213.484375 97.101135 43226.992188 98.059608 2565.123779 98.104362 5161.829102 99.043625 9237.360352 99.080338 17806.287109 100.075432 11425.726562 101.059593 8123.853516 104.070671 10001.40625 105.06958 15477.806641 107.049004 1591.076538 107.085449 24965.460938 108.08902 1467.93335 109.064812 7067.773438 109.101013 53437.851562 110.104393 2696.300293 111.043648 10668.493164 111.080276 14854.232422 111.116737 16371.44043 112.075546 1991.906982 112.120102 1228.55542 113.059746 7073.380859 113.096077 13607.22168 114.091621 2100.014648 115.039131 1752.229004 115.075317 1329.104492 117.07003 5898.361816 118.08609 1402016.875 119.085091 9265.40332 119.089455 22437.287109 120.088745 1518.801514 121.064987 5063.764648 121.101105 24461.796875 122.103828 1755.961182 123.080292 14439.21582 123.116661 57970.363281 124.120071 6119.472656 125.060059 1588.674927 125.095894 14605.245117 125.132568 2398.63916 127.075172 6080.162109 127.111626 25581.824219 128.070419 29012.216797 129.054337 2027.750732 129.068909 2585.578857 129.090912 4999.887695 131.08577 9266.889648 132.101807 211195.765625 133.06459 1830.341431 133.100601 25250.328125 134.104446 2936.083984 135.080322 8703.84082 135.10733 1655.324951 135.116547 12439.842773 137.059387 1464.271973 137.096024 11597.634766 137.131943 11391.975586 138.099655 2147.526611 139.07489 2572.045898 139.111496 10762.006836 140.105148 1535.977905 141.090439 6008.242188 141.127213 136759.046875 142.131058 9340.581055 143.084915 5576.974609 144.065979 1240.162231 145.068268 1127.058838 145.100922 17229.380859 146.081253 2267.965332 147.065536 1867.898804 147.080093 5053.668457 147.116837 22038.929688 148.120209 2471.290771 149.096008 7223.761719 149.132523 7916.124512 150.136261 1381.199219 151.0755 3030.240479 151.111664 8005.853027 151.147781 2112.75 152.114685 1201.271973 153.090729 5383.124023 153.126602 1880.646729 155.084824 1330.012817 157.100677 11338.243164 158.104233 1712.624634 159.116714 16024.824219 161.09581 6743.598633 161.132446 19886.867188 162.135971 2736.72168 163.111588 5650.640625 163.147873 8345.80957 164.151138 1774.992432 165.090515 2451.593506 165.127228 7075.69873 166.085693 1473.377563 166.131149 1655.542358 167.106003 1323.748901 169.099792 2419.89209 169.121689 1697.549438 170.190033 3061.401855 171.116821 7991.049805 173.096329 4833.72168 173.132065 11328.088867 175.11116 7482.398438 175.147797 12906.762695 177.12709 2233.594238 177.163315 12917.054688 179.106689 4865.089355 179.143127 11590.893555 179.179337 15888.578125 180.14682 2104.803711 180.182526 2558.12915 181.098175 2219.401611 183.11673 1654.985474 185.132355 6926.289551 187.111023 1996.645386 187.147751 7460.837402 193.158524 2272.113281 193.19426 1637.687622 194.116898 2312.76123 195.101089 1852.867676 195.118286 1516.156006 195.174362 7047.865234 196.169495 7683.961426 197.116577 2373.294922 197.13266 5948.11084 197.152573 2876.252686 197.173355 1478.199707 197.190018 12469.152344 198.150452 1770.125732 198.186554 2853.986084 199.11026 6670.831543 199.147964 7609.972168 201.127167 2385.474609 201.163803 1805.261597 203.143661 2731.059814 203.179413 29604.144531 204.182251 11486.134766 205.122665 3210.312256 205.158676 9004.875 205.193939 1841.273804 211.149094 2519.927979 211.205078 2398.838135 212.166122 5399.234863 212.200623 136482.203125 212.236511 9840.858398 213.127594 2718.356934 213.163406 5290.285156 213.184875 1733.227295 213.203583 9793.298828 214.180679 1529.552124 215.127365 8449.350586 215.179291 2341.372314 216.196625 1333.03479 217.120148 6229.751953 217.14035 1284.596436 221.153015 5922.989258 221.189972 18359.517578 222.157303 1368.354858 222.192093 5376.707031 223.131439 1757.549072 223.168747 29588.308594 230.211456 7807.668457 231.173203 1585.63501 231.211731 1582.572266 239.14389 1837.878906 239.180725 2284.542969 239.200378 1653.463867 240.099625 1585.880859 240.121735 1984.245972 240.161774 1820.504272 240.169968 1874.271484 240.195648 35680.121094 240.232224 7058.722168 241.099792 10729.586914 241.121735 2211.002441 241.156906 6800.196289 241.179443 10639.676758 241.196594 8817.618164 257.153046 21354.929688 257.194702 21590.214844 257.224915 12452.662109 257.265076 2956.975586 258.101532 5794.617188 258.152771 6476.033203 258.207153 53849.324219 258.236572 2389.008545 258.245148 3058.200684 258.278717 39527.480469 259.169067 22480.142578 259.205872 40372.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016339620 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C11:0 (delta mass:168.1511) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27NO3/c1-3-4-5-6-7-8-9-10-11-13(16)15-12(2)14(17)18/h12H,3-11H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=OIWRIHPGHUCDEB-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339620 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339620 SCANS=1215 75.174339 1059.599609 76.039932 51241.277344 76.044075 2076.036377 76.076317 1117533.125 77.073143 4704.692383 77.079605 44343.75 77.083618 1715.051392 79.054283 1490.94519 81.070465 52404.671875 82.074028 2208.091309 83.086006 32651.5625 84.089424 1373.353516 85.065239 6226.118652 85.10173 127439.898438 86.10495 6757.15332 88.07621 50496.421875 88.081604 1549.375122 90.055458 1889796.75 91.053093 5780.535156 91.058716 72837.851562 92.059708 2536.765869 93.070366 5748.009277 95.08596 187071.75 96.089119 14594.866211 97.065239 2169.650146 97.101532 13826.399414 99.080887 9888.615234 99.117271 2293.036621 105.070396 5957.90332 106.086563 93742.460938 107.086014 5257.476074 108.275703 2557.481934 109.065239 1531.438477 109.101471 78328.367188 110.104927 7529.80127 111.080711 1669.883667 113.060471 1644.175171 119.085854 2007.059448 121.101219 2104.561768 123.079491 1578.63562 123.116646 11548.007812 125.095963 2855.264893 131.085297 3054.02417 133.101364 2340.603516 135.080917 1218.914917 135.117035 2784.226807 139.111343 1407.927002 143.085159 1684.660522 145.101288 6336.4375 147.116821 5664.736816 149.09639 2087.272217 151.147903 7658.020508 157.101501 5324.131836 159.116806 5051.12207 161.024307 1181.782349 161.096039 2027.248779 161.13179 3109.733154 165.16394 2249.219727 169.041855 1207.226196 169.158676 48199.332031 170.161911 7573.435547 171.116501 2077.821777 173.13237 5374.045898 175.146896 1878.146973 183.117035 1343.937988 183.174301 34576.960938 184.176743 5529.621094 184.685028 1180.676025 185.132599 2377.835938 189.025833 1208.798828 199.149887 3377.592041 199.168686 23369.105469 201.163071 7547.713867 205.195175 1631.841431 212.143051 1480.312012 218.153595 5020.209473 223.169861 1487.104614 240.231949 139737.015625 241.158234 2201.768066 241.196991 5716.45752 241.215546 119492.921875 241.236053 15701.957031 242.219482 19986.925781 258.151031 4834.110352 258.206146 43485.707031 258.241943 292852.0625 258.277649 31608.546875 259.131592 1597.308472 259.167572 15775.12207 259.207092 19434.019531 259.245148 57427.445312 259.280609 5140.897461 260.165466 5759.006836 260.222717 15382.969727 260.247864 2144.696533 267.209961 1278.555176 END IONS BEGIN IONS TITLE=CCMSLIB00016339621 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C8:0 (delta mass:126.1045) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) INCHIAUX=NJIYXAMLJYXSKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339621 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339621 SCANS=1216 57.070431 21734538.0 60.52383 232619.21875 67.054672 1324858.125 69.070328 730515.75 71.82991 159573.609375 77.146416 177638.46875 86.096634 106231168.0 108.054451 187130.859375 109.10128 2329673.5 121.192429 191968.0 127.102341 331150.21875 127.1119 7873251.0 132.102066 69301600.0 142.150192 189528.640625 212.201324 3445096.75 218.123215 184296.890625 227.499847 213095.3125 230.887085 195480.984375 240.196136 556320.125 258.207855 552702.125 END IONS BEGIN IONS TITLE=CCMSLIB00016339622 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C8:0 (delta mass:126.1045) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) INCHIAUX=NJIYXAMLJYXSKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339622 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339622 SCANS=1217 79.054672 4980.115723 79.059158 944.944763 81.070427 22926.28125 82.331039 1038.595703 83.049736 1249.493896 83.086098 9545.768555 85.065239 6187.384766 85.101654 2004.029663 86.060593 1719.005371 86.096947 390470.96875 87.100258 25662.298828 89.0606 1151.176636 90.646866 1056.392334 91.054886 2190.108887 93.070396 7141.497559 95.049965 1429.946167 95.085976 28745.728516 96.089218 1845.984375 97.065186 6648.750488 97.101509 9538.272461 99.04438 2709.84082 99.081039 7398.206055 100.076584 3962.530029 105.070084 7097.594238 107.085724 7799.374512 109.065086 2108.973145 109.101494 39204.996094 110.105019 4398.489258 111.080482 4393.932129 111.117447 2122.911377 113.060051 1498.391846 114.054939 1407.706299 114.091713 1779.84668 118.086288 1408.838989 119.0858 8123.657227 121.06469 1243.137695 121.101234 12242.206055 123.080544 2613.151611 123.116928 4599.813965 125.096428 5075.685059 127.075378 5029.353516 127.111778 33386.203125 128.115128 1755.817505 129.070084 1399.23938 131.085617 2646.125244 132.101929 309221.71875 133.064758 1124.903442 133.105652 27303.658203 135.042206 1121.3927 135.0802 1876.299072 135.116638 1824.45459 137.059921 6239.328613 137.0961 5127.21582 139.075104 997.79364 139.111679 4340.851562 141.091553 1420.482788 143.085388 1650.852051 143.106689 1528.255493 145.101349 6169.004395 145.114136 977.078796 147.116272 2363.087158 149.0961 1893.079224 149.132812 2141.259033 151.110992 1649.970703 155.106873 1395.9375 157.100891 2574.80127 158.591629 1040.206665 159.117035 5213.154785 161.095505 1776.878906 161.132629 4447.269043 163.110886 1228.607422 171.116577 4222.629395 173.080795 5164.48877 173.095337 2033.258423 173.117386 3835.825195 173.131454 2631.925293 175.112473 1432.733276 177.126617 1284.680908 177.164062 7788.030762 184.205078 4020.689697 185.13208 2451.849609 187.14856 4938.395996 189.163757 1327.941406 193.195557 1143.390869 194.189728 1537.904297 195.174088 2348.601074 197.130508 1210.637451 199.11116 1955.005249 199.148315 4232.150879 201.163712 2099.19751 203.17868 2144.37793 204.183762 1147.07605 205.158005 1439.40332 211.205566 7483.375 212.200684 217614.875 213.164703 2495.876465 213.203888 38609.394531 214.206604 1600.225098 217.157639 4094.907227 221.188995 2281.931152 222.192795 1550.604004 223.149567 1155.26355 223.169754 4433.89209 225.185349 1634.782227 230.211273 274298.59375 231.214539 51481.625 232.216919 1753.308838 240.195648 74642.953125 240.268051 2148.39917 241.158051 4409.202148 241.198669 20561.21875 242.161102 1354.501099 243.159149 1392.862549 258.206512 35239.394531 258.279053 34456.40625 259.132385 4919.604004 259.169647 10127.811523 259.21109 14292.982422 259.281921 7184.791504 260.169403 1421.567383 260.210663 1697.960815 END IONS BEGIN IONS TITLE=CCMSLIB00016339623 PEPMASS=258.207 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C8:0 (delta mass:126.1047) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) INCHIAUX=NJIYXAMLJYXSKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339623 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339623 SCANS=1218 51.406765 709.139648 54.398697 863.517822 56.965221 5944.880371 57.067654 1983.778076 57.070412 37045.488281 57.073261 2247.848877 65.694267 1024.156372 66.951904 920.470703 67.054657 3713.620117 69.070267 3514.992676 70.625023 994.460815 72.081078 1401.131592 72.819786 1184.534668 74.024017 986.65094 79.710938 1076.661987 82.459549 1037.789429 86.060165 1256.528809 86.096619 187661.0625 97.220772 924.330994 101.989105 1201.777588 104.07077 1803.903442 109.101341 4639.67041 121.028511 1977.350098 127.111771 14543.689453 132.10202 120003.460938 187.023209 1176.440063 202.032227 1939.353882 212.023407 5553.072266 212.201965 6341.306152 230.033157 3987.774414 235.041428 1632.844116 240.195969 2569.92627 258.022095 10253.469727 258.14917 3730.392822 258.202057 1758.859985 258.279572 5729.365234 267.043335 1062.01416 END IONS BEGIN IONS TITLE=CCMSLIB00016339624 PEPMASS=258.21 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C8:0 (delta mass:126.1081) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) INCHIAUX=NJIYXAMLJYXSKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339624 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339624 SCANS=1219 79.054764 29740.525391 81.033821 3200.852051 81.070435 58928.390625 82.073654 3868.197021 83.049507 2760.566162 83.086067 35861.917969 84.044991 6538.148926 84.081055 3233.391602 84.089226 1869.597778 84.822487 1799.142822 85.028442 2048.327881 85.065392 25318.503906 85.101677 2811.69751 86.096886 3155920.25 87.094383 8009.736816 87.10009 200626.203125 88.10363 2182.158447 88.112862 3080.251465 91.054558 39707.179688 93.070221 36344.171875 94.073471 1839.503906 94.831779 1487.652344 95.049622 2782.905029 95.085938 61992.464844 96.089279 10319.229492 97.065109 17118.355469 97.101738 13834.488281 99.080956 28190.208984 100.039536 1735.83667 100.076126 20826.052734 104.10762 1987.450195 105.070114 163582.0 106.073586 8901.595703 107.049675 7035.541504 107.085663 23508.273438 109.065086 2797.880859 109.101364 104266.828125 110.098083 2014.158569 110.104279 14408.618164 111.080643 14101.65918 111.117012 2562.251221 113.09626 3465.85791 114.09166 2675.671875 114.127945 1596.743042 117.062035 3417.621094 117.070084 60323.71875 117.102135 14103.370117 118.073227 3872.034912 119.085709 67772.617188 120.089294 3282.0896 121.064987 13378.942383 121.101189 31996.673828 122.10453 2327.365479 123.080582 8927.105469 123.116844 10140.751953 125.095726 12835.161133 127.111771 278594.53125 128.061249 1908.713013 128.106415 2758.299316 128.115158 32264.037109 128.143753 3930.605713 129.069702 32186.617188 129.39093 1868.637573 130.050446 3261.44751 131.08551 70203.789062 132.101852 2500054.5 133.064987 3173.224365 133.105743 185039.703125 134.105972 11336.145508 135.080414 15881.751953 135.116211 12967.856445 136.875824 1957.975952 137.095749 7594.798828 137.132156 3652.375977 139.075089 22722.947266 139.111313 14420.225586 141.070801 1942.892944 141.127167 2571.881592 142.122482 3656.262695 143.085419 51939.835938 144.089554 3978.145996 145.064941 1852.291138 145.100967 63531.867188 146.104248 9550.508789 147.080307 14280.426758 147.116638 109498.546875 148.120239 10559.105469 149.09613 9590.123047 149.132477 15900.928711 151.111633 3577.051514 153.092331 1927.262329 155.084824 1946.271118 157.101105 43234.53125 158.104874 7137.167969 159.080292 3241.416016 159.116699 93080.09375 159.130157 3510.704102 160.120148 11392.432617 161.095901 19804.302734 161.118546 3706.569824 161.132217 112786.679688 162.099731 1765.180664 162.136475 12299.035156 163.11203 7794.951172 163.147842 3098.901367 165.091156 1806.841064 167.106842 6673.539062 167.143051 2780.11084 169.100327 3158.00293 170.117233 16012.724609 170.153656 3885.104004 171.11673 52897.910156 172.12027 6711.827148 173.097244 3700.654297 173.117279 3825.285156 173.132355 85394.0625 174.135132 8259.756836 174.149109 3108.158447 175.112762 11518.134766 175.147873 79765.578125 176.151352 4102.461426 177.127548 9887.946289 177.162628 9710.889648 179.143478 2222.780273 183.117783 2874.409912 185.0979 1792.95874 185.116928 2710.404785 185.132446 54867.976562 186.135757 2738.247559 187.110672 3545.557861 187.147934 23951.634766 189.127518 8152.409668 189.164078 7247.74707 191.142624 2315.240234 195.174423 3383.214844 197.133499 2875.815186 198.137344 2993.447998 198.185074 2937.767822 199.096664 2331.439453 199.148163 34843.179688 200.152344 2933.377686 201.127258 2902.633301 201.163239 2576.822021 202.132645 2703.331543 203.144394 2772.397217 211.188538 1888.772583 212.165054 8242.43457 212.200577 151639.875 213.163345 12626.271484 213.204361 24916.533203 215.179245 21894.376953 217.158585 3133.057373 223.169403 2120.766846 227.921326 3028.974365 228.202682 2383.825928 231.21022 13144.767578 239.179657 3413.526123 240.196274 32976.144531 240.231934 6063.893555 241.158356 6035.811035 241.19487 131848.4375 242.147034 1708.388428 242.176086 4895.537598 242.198517 17217.142578 257.190948 19664.615234 257.302582 17615.134766 257.640198 2772.41626 258.149017 4681.051758 258.183777 2584.611572 258.209595 47761.652344 258.279419 1877.012451 258.305328 3072.017334 259.114258 10551.352539 259.170868 9689.666016 259.205597 330555.34375 260.164612 10384.777344 260.208496 41114.152344 END IONS BEGIN IONS TITLE=CCMSLIB00016339625 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C7:0 (delta mass:112.0888) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C12H22N2O4/c1-2-3-4-5-6-11(16)14-9(12(17)18)7-8-10(13)15/h9H,2-8H2,1H3,(H2,13,15)(H,14,16)(H,17,18) INCHIAUX=IVVBBTVTRQYHII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339625 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339625 SCANS=1220 50.840618 60464.0 56.047691 66574.609375 56.050114 431817.96875 57.070511 570338.5 60.081322 63628.652344 61.882389 67179.8125 67.054596 850600.5 69.070366 678134.5625 70.444771 61282.359375 81.264198 76765.039062 83.0606 14023994.0 84.044594 22590650.0 84.064209 275400.6875 85.02845 419784.84375 85.047874 399397.25 85.101295 1634587.625 86.096443 399033.78125 93.069977 178846.515625 95.085648 27285434.0 96.088989 1030130.5625 97.064987 99906.789062 99.043877 64725.285156 100.075768 95410.171875 101.07106 8920037.0 102.055031 1890143.75 113.096176 4446422.5 114.099174 82689.085938 115.81208 79685.945312 115.819366 106060.015625 119.085403 309566.53125 120.088326 78489.054688 129.065948 44561348.0 130.050003 111257264.0 130.122711 13777377.0 131.053574 2804311.0 131.126205 390001.46875 137.096298 145388.453125 147.076553 46074760.0 148.060135 77158.789062 148.080261 1166486.875 148.276398 83235.65625 165.09082 138730.265625 172.079636 157195.96875 172.132935 98681.03125 194.154572 83921.429688 196.133331 554083.5 204.8741 79562.6875 213.160049 1028821.0 214.143768 371743.28125 241.154968 2200893.5 242.115829 90675.234375 242.138641 2477557.25 242.16124 136613.078125 243.142654 121095.765625 259.165314 3590783.5 260.168396 153361.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016339626 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C5:0 (delta mass:84.057) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) INCHIAUX=IUUPGXXCQLFGFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339626 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339626 SCANS=1221 57.067478 17519.390625 57.070274 462572.34375 57.326305 9562.743164 60.056 708783.5 60.847496 15620.015625 69.136734 14596.179688 70.065338 1725285.5 71.049355 167077.375 71.068619 27552.119141 72.080956 376703.15625 74.023659 20793.728516 81.483994 14528.875 83.049187 71173.101562 84.044632 13749.795898 84.052589 26085.867188 84.080963 53165.054688 85.064766 340699.0 85.069481 18465.179688 86.096352 83852.851562 87.645973 16933.867188 87.842751 13213.852539 88.075607 61353.914062 95.06044 61270.175781 97.07589 189677.125 98.059792 19840.910156 99.043808 11941.275391 101.071373 12414.829102 102.091225 279448.90625 102.282196 10534.605469 112.08683 1039879.5625 113.070816 560580.6875 113.090088 23329.439453 114.054916 21374.859375 114.091301 37413.171875 114.102509 606539.0625 115.086502 1464374.25 116.070518 1753932.5 116.088715 41046.328125 117.073723 63034.089844 120.694267 11955.203125 130.086334 58287.996094 130.097229 442209.4375 130.241257 13100.445312 132.10228 20428.34375 133.097153 58009.691406 140.08165 57118.015625 141.065567 28655.734375 154.122574 100124.5625 155.154282 50241.421875 156.138138 321570.4375 157.108307 215942.15625 158.092361 5616951.5 159.076935 142787.34375 159.096405 244018.078125 172.108063 110447.15625 172.132507 13859.90918 175.118866 4249387.5 176.123138 159001.25 181.133469 173019.640625 196.144806 82044.585938 197.128021 25996.777344 198.158966 38609.789062 199.14386 987337.0625 200.127991 2510725.0 201.131714 143877.171875 215.187347 17121.898438 217.153595 83511.90625 224.13916 48248.464844 225.123215 50621.914062 241.140411 28949.666016 241.165451 317799.21875 242.149704 2453918.25 243.153259 159125.8125 258.163422 158275.53125 259.176086 14355523.0 260.17926 944428.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339627 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C6:0 (delta mass:98.0731) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) INCHIAUX=OWDGAJSMIRYNEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339627 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339627 SCANS=1222 76.433716 2123.197754 77.423859 2121.418213 91.053978 3746.10083 96.751518 2832.159668 97.064873 6535.35791 99.080223 16817.068359 107.772621 2603.888184 115.054482 6638.719727 116.106964 39844.355469 117.069756 27646.351562 118.065025 2899.609131 120.694611 2677.857178 132.080521 11726.136719 142.122864 12162.777344 143.073364 12002.779297 144.080582 3299262.0 145.064285 4573.515625 161.107132 202528.625 172.075821 9366.633789 224.14415 2591.470215 230.154556 2666.78833 242.153687 126358.140625 259.180328 119721.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016339628 PEPMASS=259.2 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C7:0 (delta mass:112.0874) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-2-3-4-5-9-12(16)15-11(13(17)18)8-6-7-10-14/h11H,2-10,14H2,1H3,(H,15,16)(H,17,18) INCHIAUX=RKGFAOMXVFOENP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339628 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339628 SCANS=1223 51.461243 2290.89624 55.054836 11248.458008 56.050011 5835.690918 56.965336 11135.936523 57.034126 4222.875 57.070377 45255.949219 58.06554 26273.6875 62.237583 2807.217285 66.446022 2293.147461 67.054573 29822.652344 69.070251 13669.448242 70.06546 101328.445312 71.049484 4563.730469 71.068642 3285.759766 72.081123 28168.689453 77.021935 2460.100342 79.054764 4329.291016 81.070038 95727.015625 82.073334 11117.713867 83.049385 3815.135742 83.08564 16274.34375 84.044769 5011.10498 84.080917 1122576.625 85.064766 11510.712891 85.08429 24185.917969 85.101273 118194.65625 86.096672 20617.951172 86.104469 2793.29248 93.069809 11513.416992 93.496834 2836.780273 95.085518 76471.632812 96.080521 5900.654785 97.064682 3644.062012 97.10112 11698.564453 98.096466 15744.740234 100.075851 2720.586182 100.112122 9856.219727 101.023346 3956.756592 101.107414 23542.755859 102.091293 6557.928711 105.069954 11688.306641 106.073105 3029.347656 107.049767 3359.791748 107.085564 10584.936523 107.875191 2993.013916 109.101196 16391.455078 112.068466 3162.597168 112.07547 23348.478516 112.112144 10345.128906 113.059563 4557.452637 113.0961 93182.367188 114.091522 12359.525391 116.070595 22374.896484 118.086235 15908.220703 119.085403 5736.963867 120.080956 4120.179199 121.101219 17595.513672 122.096237 3287.139648 123.080444 13121.001953 123.116859 150193.515625 124.120201 21440.822266 125.096191 3378.220215 126.091698 3504.891357 127.320831 2520.115967 128.07045 3454.639648 129.102249 1137910.25 130.086288 569887.4375 130.106064 32413.351562 130.122528 6582.65625 131.089355 16390.568359 132.102264 4615.13623 133.101456 6087.364746 140.10643 9500.731445 142.086273 10507.050781 145.099808 2859.855469 147.112808 386728.25 148.11644 13451.950195 149.094986 2939.015625 154.053894 2652.513916 161.045929 3905.717285 163.060806 6444.499023 165.091888 4232.974121 185.0737 5529.987305 185.575958 3778.942871 186.09169 3798.696289 187.147797 5046.629883 194.117844 3810.160156 195.514374 3144.022705 196.132797 2827.237305 196.169495 94382.976562 197.173508 3453.107666 207.086456 5013.70459 207.103882 3258.580811 207.589874 2909.557129 212.127975 5011.367676 214.124283 2697.155273 214.143433 4395.3125 222.185455 204403.15625 223.082092 2794.56958 223.186646 67277.304688 225.110306 3948.05542 230.828613 3245.832764 234.951553 4191.769043 235.951981 25739.544922 236.077103 3388.333984 236.949356 14713.75293 240.195862 946870.5 241.199219 294320.28125 242.118912 4259.958008 242.175064 38635.382812 242.201279 13261.198242 258.206238 1944291.0 258.605804 9611.770508 259.113068 17676.960938 259.144501 32998.074219 259.206299 877112.0 260.058807 9728.126953 260.090637 5263.369629 260.205933 42412.285156 END IONS BEGIN IONS TITLE=CCMSLIB00016339629 PEPMASS=260.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C7:0 (delta mass:112.0893) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO5/c1-2-3-4-5-6-10(14)13-9(12(17)18)7-8-11(15)16/h9H,2-8H2,1H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=DPJJBVHPCYIRJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339629 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339629 SCANS=1224 75.018387 2118.604248 83.883377 1958.728149 84.044624 90454.640625 85.101471 4780.17041 86.096634 5828.44043 87.099754 2175.592529 95.085632 105443.15625 102.055061 67815.507812 113.09623 11669.12793 128.070541 2494.484863 130.050064 226234.46875 133.10614 2100.227783 144.066071 3386.230225 147.88324 2094.438232 148.060562 244833.4375 172.133438 2609.687988 172.942673 4010.642822 190.953583 5771.583008 195.958984 4175.850586 196.134079 3530.856934 213.969482 4405.616211 258.534058 2223.854736 260.149323 8629.797852 END IONS BEGIN IONS TITLE=CCMSLIB00016339630 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Citrulline-C5:0 (delta mass:84.057) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C11H21N3O4/c1-2-3-6-9(15)14-8(10(16)17)5-4-7-13-11(12)18/h8H,2-7H2,1H3,(H,14,15)(H,16,17)(H3,12,13,18)/t8-/m0/s1 INCHIAUX=VLSBMHGTIXKXKQ-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339630 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339630 SCANS=1225 55.363182 812.940613 55.761814 810.220093 57.070393 4588.242188 70.065399 5511.010254 84.960007 1065.822632 85.064751 3876.55835 113.070961 4182.197754 114.055397 1195.222656 115.08683 3172.325684 116.018845 942.197327 134.800339 1017.354919 159.076462 15586.272461 237.909241 4758.755371 243.133301 6902.800293 259.078094 3692.492432 261.13089 4157.207031 END IONS BEGIN IONS TITLE=CCMSLIB00016339631 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C10:0 (delta mass:154.1359) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C13H25NO4/c1-2-3-4-5-6-7-8-9-12(16)14-11(10-15)13(17)18/h11,15H,2-10H2,1H3,(H,14,16)(H,17,18) INCHIAUX=AFYMQZVURIZOSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339631 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339631 SCANS=1226 52.46209 18679.089844 55.05479 149135.703125 56.058258 50640.011719 57.070435 727523.625 60.044949 2893932.25 61.011086 108919.984375 65.006149 46390.820312 67.054626 187531.546875 69.070305 280008.3125 70.029175 36946.042969 70.073807 101804.789062 70.626373 17591.388672 71.08593 1301329.75 75.026588 32244.826172 81.070145 600928.875 82.07357 51984.265625 83.085579 170683.265625 84.089096 117194.125 85.064911 38568.421875 85.101402 752145.75 88.03949 1551132.5 89.042397 24276.785156 93.070183 30435.162109 94.073051 29367.78125 95.085693 775998.6875 96.088921 81163.945312 97.064529 26758.283203 97.101433 139421.109375 98.096268 14755.224609 98.098412 13315.928711 98.104622 114735.257812 106.050056 11977350.0 109.10128 40405.3125 110.104622 55906.804688 111.116661 53042.527344 112.120239 40374.253906 120.088844 22932.748047 121.100845 24757.029297 122.104462 33366.222656 137.13298 162149.328125 155.143295 790229.9375 176.152267 44691.550781 178.166855 30378.837891 196.169678 56109.316406 214.180542 37833.269531 232.180832 63056.242188 242.175781 217260.5 243.158569 41450.117188 253.190125 19228.085938 260.176117 887114.9375 275.539581 18694.916016 END IONS BEGIN IONS TITLE=CCMSLIB00016339632 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C9:0 (delta mass:140.121) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H25NO4/c1-3-4-5-6-7-8-9-11(16)14-12(10(2)15)13(17)18/h10,12,15H,3-9H2,1-2H3,(H,14,16)(H,17,18)/t10-,12+/m1/s1 INCHIAUX=DZLTYJHUNUIHCP-PWSUYJOCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339632 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339632 SCANS=1227 79.052879 354.663666 79.053543 2612.62207 79.054207 6361.833008 79.054878 10290.046875 79.055542 10641.666016 79.056206 6836.115234 79.056877 3179.909424 79.057541 481.556183 81.065865 556.90448 81.066559 3864.996338 81.067245 5219.297852 81.06794 11845.958984 81.068634 42850.054688 81.069328 136121.484375 81.070015 242276.765625 81.070709 329593.5625 81.071404 271120.125 81.072098 161951.71875 81.072784 60792.949219 81.073479 16899.390625 81.074173 6163.378906 81.074867 5303.543457 81.075554 2520.751465 81.076248 1799.624634 81.076942 1166.878418 83.084145 730.883118 83.084862 1911.540283 83.085579 3358.668945 83.086304 6222.342285 83.087021 5364.957031 83.087738 2746.684326 83.088455 1377.596802 83.089172 521.143677 84.042648 1020.110596 84.043381 4558.948242 84.044113 9809.416016 84.044846 15330.131836 84.04557 15182.082031 84.046303 9687.325195 84.047035 4627.412598 84.047768 1141.854736 84.959206 1283.361816 84.959946 2178.640137 84.960686 2422.138916 84.961433 1767.532959 84.962173 717.040466 86.245995 1469.445679 86.24675 2329.122803 86.247513 2479.648438 86.248276 1784.311035 86.249031 780.912231 88.108803 1095.010986 88.109581 1979.477539 88.110367 2338.449951 88.111153 1987.906616 88.111938 1231.985107 90.276192 1332.859985 90.277008 2241.020508 90.277817 2922.694092 90.278633 3028.699951 90.279449 2375.630371 90.280258 1288.4552 91.921417 1299.954834 91.922256 2823.343994 91.923088 3877.02124 91.923927 3678.947754 91.924759 2468.426758 91.925598 1078.440552 95.082565 28.63553 95.083443 2014.749634 95.084328 7294.037109 95.085205 12955.544922 95.086082 17475.949219 95.086967 14543.020508 95.087845 8784.636719 95.088722 3422.099854 95.0896 685.1026 97.098091 554.630615 97.098999 3094.106445 97.099907 12210.923828 97.100807 23850.96875 97.101715 35048.949219 97.102623 31626.125 97.103531 19418.173828 97.104439 8095.23291 97.105347 1939.898804 97.106255 532.436218 98.650169 1053.761841 98.6511 1850.694824 98.652023 2167.778564 98.652954 1862.337524 98.653885 1195.34375 102.040863 2251.849854 102.04184 3659.18457 102.042816 2084.320557 102.047722 1060.24646 102.048706 2984.575439 102.049683 10314.298828 102.050659 14326.446289 102.051636 23800.103516 102.052612 79900.117188 102.053589 263525.1875 102.054573 491134.0 102.05555 702330.125 102.056526 617465.5625 102.057503 377498.25 102.058479 156338.0 102.059456 42948.96875 102.06044 15541.833008 102.061417 13774.092773 102.062393 7056.633301 102.06337 3028.174072 102.064346 410.182465 120.052696 5704.675293 120.056442 4188.645508 120.057686 14179.051758 120.058937 33486.28125 120.060181 38451.890625 120.061432 103580.367188 120.062675 373310.0625 120.063927 968377.625 120.06517 1611223.875 120.066422 1924027.0 120.067673 1395185.375 120.068916 775078.8125 120.070168 242019.40625 120.071411 69630.171875 120.072662 35738.199219 120.073906 28446.587891 120.075157 10279.711914 120.076408 3471.233398 123.106628 1069.413574 123.107925 2923.986328 123.109215 7725.322754 123.110512 10994.091797 123.111809 14606.295898 123.113106 46242.019531 123.114403 159875.4375 123.1157 316699.6875 123.116989 477053.46875 123.118286 453219.375 123.119583 285822.40625 123.12088 130822.460938 123.122177 36893.921875 123.123474 13086.166016 123.124763 11051.807617 123.12606 6484.000977 123.127357 2761.590332 123.128654 1075.692871 127.829788 1565.601196 127.831154 2532.177979 127.832527 2821.304932 127.8339 2293.852295 127.835266 1369.824097 192.438828 886.144348 192.44136 2028.720581 192.443893 2744.108887 192.446426 2469.013672 192.448959 1475.191284 196.161118 1048.479614 196.163727 3646.358398 196.166336 7651.140625 196.168945 11933.401367 196.171539 12600.071289 196.174149 8467.085938 196.176758 4290.986816 196.179367 990.044678 196.732849 1334.503052 196.735474 2195.692139 196.738083 2517.574219 196.740707 2005.712158 196.743317 1023.155518 208.437775 1602.854492 208.440628 2576.737793 208.443481 2957.928711 208.446335 2510.56958 208.449188 1502.987061 214.167969 286.658936 214.170944 2295.941895 214.173904 8272.958008 214.17688 16185.914062 214.179855 24263.214844 214.182831 22797.539062 214.185806 14172.700195 214.188782 6191.3125 214.191742 1244.86145 224.156784 1020.003357 224.159973 2594.155762 224.163162 3923.626709 224.166336 4008.453613 224.169525 2781.940918 224.172699 1210.208984 242.155411 991.980835 242.158981 1485.782104 242.162567 4629.141602 242.166138 16856.630859 242.169708 39578.472656 242.173279 64266.46875 242.176865 71498.335938 242.180435 49097.082031 242.184006 25648.728516 242.187576 7122.471191 242.191162 1773.375122 242.194733 1285.203491 260.156586 1032.198242 260.160583 4634.927734 260.164551 2660.111084 260.168823 1856.780884 260.172791 4590.46582 260.176758 15760.842773 260.180756 33117.105469 260.184723 51610.390625 260.188721 52073.6875 260.192688 33380.375 260.196686 15786.316406 260.200653 3737.276611 260.204651 686.965881 END IONS BEGIN IONS TITLE=CCMSLIB00016339633 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C3:0 (delta mass:56.0258) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H16N2O3/c1-2-13(17)16-12(14(18)19)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,15H,2,7H2,1H3,(H,16,17)(H,18,19) INCHIAUX=XLKOSSLRLZFNRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339633 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339633 SCANS=1228 51.405735 3952.757324 55.054695 5558.539551 56.049889 4227.614746 56.965225 5106.066406 57.033947 178099.921875 69.070183 19377.40625 70.065331 30632.214844 72.081055 55986.914062 73.084442 7406.645508 74.023911 5203.273438 74.06031 20162.1875 81.07003 5057.495117 84.044502 9039.96875 84.080826 107689.203125 85.028549 17736.058594 86.096489 154967.453125 87.099731 17159.787109 88.03936 67563.289062 91.054008 6241.734375 95.049347 4601.26416 95.085373 4866.394043 98.096298 3644.630615 110.071358 21481.230469 114.054443 5543.165527 115.053825 7106.753906 117.05719 5332.425781 117.06955 5403.67334 118.065102 81745.15625 120.080818 130624.859375 121.0839 9640.742188 124.075661 7034.279297 126.054588 6606.324219 129.102356 47651.226562 130.065125 966729.5625 131.068481 34445.398438 131.083801 4459.167969 132.080765 362206.96875 132.101913 18810.136719 136.075974 6978.382812 136.33136 4086.002197 142.064896 41338.042969 143.072983 5782.902344 144.044556 4765.560547 144.065689 27915.205078 144.080811 300861.03125 146.060059 1103900.625 147.063599 39832.898438 147.112885 16904.318359 158.059952 4416.37793 158.084183 19387.40625 159.091766 4115601.0 160.075699 97953.773438 160.095016 135093.515625 160.133072 6765.217773 161.136536 7486.723145 162.111679 5075.943848 166.087128 6822.053711 167.037277 4320.69873 169.076035 79027.71875 170.060028 341600.1875 170.096024 62215.378906 171.06369 9350.092773 175.118988 6607.862305 187.069305 8894.632812 187.086639 341247.4375 188.070618 5125802.0 189.073914 212668.859375 196.169662 16400.044922 197.107391 82127.28125 198.091629 139800.78125 198.108994 8041.087402 199.094833 6165.250488 205.097214 1124085.375 206.100616 43771.042969 214.179993 7596.614258 215.118073 1884762.75 216.121521 100891.179688 217.064941 6035.624023 225.102524 74506.25 243.112686 192474.0 244.094681 31431.511719 254.10965 4061.369629 260.197815 5459.735352 261.05368 12430.200195 261.128632 205179.25 261.160004 9184.34082 262.127563 7667.155762 END IONS BEGIN IONS TITLE=CCMSLIB00016339634 PEPMASS=262.143 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C6:1 (delta mass:96.0567) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H19NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4-10,13H,2-3,11H2,1H3,(H,16,17)(H,18,19) INCHIAUX=ODOFGSHCKGZVTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339634 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339634 SCANS=1229 52.724815 1184.345337 55.018242 9785.699219 55.054775 1556.382446 56.049995 7059.216797 57.070362 7462.28125 58.065624 6212.595703 58.236893 1004.408936 60.044926 2947.959961 67.054619 5656.878906 69.033905 5924.285645 69.070175 234788.453125 70.065674 1430.716431 70.07354 4843.745605 71.085732 13189.556641 74.060287 7507.188965 81.070007 2482.071289 83.049591 1587.458984 83.085686 2207.629395 84.081108 1226.957886 85.065208 1889.43811 85.101242 1966.384888 86.096474 17202.523438 87.044052 2628.547852 87.849785 1096.999878 88.075729 6359.646973 90.84391 1219.896118 91.054169 18983.28125 92.172195 1250.695068 93.069649 2193.580322 94.914978 1309.880859 95.049316 1602.047852 95.085541 2106.565186 97.064751 50318.117188 101.05941 1588.296509 103.054146 7504.787598 104.052856 5103.664551 105.347801 1113.064087 107.048843 4883.591797 107.085487 1581.726562 109.101059 2034.525146 113.060043 1420.039673 115.075539 1603.160767 117.069756 1293.654175 118.086288 2783.351074 119.085403 1826.729248 120.05761 40163.183594 120.08075 676792.0625 121.084099 17296.083984 121.100967 6397.270996 122.080978 8058.918457 123.091576 2434.918701 124.076096 2042.177124 126.091591 1496.803589 131.025696 1299.333618 131.049271 20166.144531 131.085678 4782.786621 132.10202 1844.69397 135.081161 1451.073242 143.085159 1762.035645 146.060074 24284.083984 146.072113 2049.791992 149.059921 18793.744141 149.096268 1929.750854 150.058853 1625.012085 156.174683 2849.380859 157.101059 14016.854492 159.118896 1248.349976 161.095917 1771.710205 164.06958 1601.272705 166.06311 23457.703125 166.086258 477035.125 167.089645 16045.94043 167.105438 2224.569336 174.127213 1572.878784 177.091095 1877.729492 192.064499 3024.918457 195.101257 1379.478149 198.080582 6010.567383 209.116623 6755.307129 214.216537 43753.6875 216.117706 2786.625244 216.138412 46248.53125 230.080338 1331.380249 244.135025 2267.638672 245.155823 1405.422485 261.108704 83810.289062 261.130676 8800.380859 261.183899 1562.456909 261.260681 1777.769165 262.115295 31216.017578 262.144196 32691.242188 262.181244 6667.897461 262.237335 101638.375 263.082184 1971.286743 263.241425 1873.969482 END IONS BEGIN IONS TITLE=CCMSLIB00016339635 PEPMASS=262.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C6:1 (delta mass:96.0576) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H19NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4-10,13H,2-3,11H2,1H3,(H,16,17)(H,18,19) INCHIAUX=ODOFGSHCKGZVTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339635 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339635 SCANS=1230 85.064888 1476.709595 90.976692 13697.089844 91.054329 2949.4104 93.071083 1152.780396 101.059814 17944.912109 103.054321 1475.10791 105.069916 1721.455688 113.059708 1564.197144 120.080826 243345.015625 132.080902 54911.285156 147.443802 1359.773804 148.07576 2751.785156 156.102631 1596.163086 160.074997 1975.098022 162.091476 91454.007812 162.105103 2988.283203 164.10675 2127.028809 166.086502 31112.451172 174.091476 28629.806641 190.08606 6465.922852 192.102493 5613.522949 202.086258 48185.957031 208.096649 8159.113281 227.070328 6725.654785 230.080048 1966.072388 237.925369 1396.768799 253.668869 1494.358521 262.096802 18071.037109 262.143585 69682.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016339636 PEPMASS=262.191 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C10:2 (delta mass:150.1044) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C15H23N3O/c1-2-3-4-5-6-7-8-9-15(19)17-11-10-14-12-16-13-18-14/h6-9,12-13H,2-5,10-11H2,1H3,(H,16,18)(H,17,19) INCHIAUX=OERDHVYMRBEQEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339636 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339636 SCANS=1231 55.847046 1421.259033 60.931175 1176.860718 61.94833 1281.245728 64.539452 1291.192871 64.97776 1765.94043 67.054741 1487.747803 69.070053 4239.085449 81.033829 7524.569824 81.070152 3558.982422 83.048904 1582.332764 83.867493 1531.728882 91.053902 2023.330566 93.070175 2852.633057 95.049095 6320.339355 95.06031 26895.996094 102.609596 1549.907471 105.069344 1458.587402 108.596924 1543.381104 109.065262 1393.162964 112.086845 32386.056641 123.430054 1446.547363 138.066635 2131.285156 151.111481 6312.912109 202.423172 1606.317261 244.179688 3299.149658 262.191406 28337.244141 262.217804 2205.111328 263.163696 2561.798096 263.193329 3260.521484 END IONS BEGIN IONS TITLE=CCMSLIB00016339637 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C6:0 (delta mass:98.0725) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) INCHIAUX=ZVFSJAMJPGFMOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339637 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339637 SCANS=1232 53.396915 1007.240967 55.054737 8931.150391 56.965191 44497.367188 57.070282 7143.940918 62.994507 953.546448 66.112114 1166.321411 67.05442 10845.421875 69.070183 9217.393555 71.049309 1387.234619 71.085762 31115.986328 73.065216 1413.934326 74.096756 1558.290894 79.054352 6179.198242 81.033684 1448.768555 81.069931 23785.574219 82.678268 1181.231201 83.049133 2255.407471 83.085602 9574.925781 84.080894 2394.392334 84.959984 1365.067139 85.064583 1593.029663 86.096443 22852.308594 87.04406 1308.316772 87.099586 9563.652344 91.054092 11462.526367 93.069763 14379.783203 95.04911 6344.087402 95.085358 24078.421875 97.064606 1740.351685 97.100937 2193.168701 98.317642 1327.772095 99.080315 22281.429688 101.059547 2099.348877 103.053757 1465.310547 105.069702 14446.985352 107.04882 6308.12793 107.085495 15384.8125 109.06456 1767.37146 109.101051 11560.182617 111.079948 1730.994629 113.059319 1683.949829 117.069901 2479.614502 119.085396 11725.28418 120.080658 341909.71875 121.064621 6117.45459 121.084114 9950.701172 121.100922 9334.648438 123.080315 2342.317139 123.116287 5366.710449 128.985992 1344.637695 129.070328 1697.186523 131.001511 1676.837891 131.04895 6334.429199 131.085281 7206.109375 133.064484 2405.668213 133.100967 7890.001953 135.080078 3067.453857 135.116531 5283.412598 137.059265 1986.16748 137.096817 1955.307617 143.001648 1613.415894 143.085281 5771.625977 145.064972 1257.657349 145.1008 8305.767578 147.079773 1626.893433 147.11676 7929.871094 148.075302 7752.520996 149.023392 1625.994385 149.059799 9728.65918 149.095886 4958.540527 149.132065 2560.858643 153.074738 5066.101562 155.071732 2281.391357 155.08403 1523.052124 157.016449 2120.522949 157.101074 3090.407715 159.116653 6634.163574 161.096329 1743.373047 161.132263 2504.118896 162.079849 6775.224121 163.076202 1604.224609 163.110825 2687.986084 163.147583 2037.220459 164.077194 2145.017334 166.086136 256027.703125 167.090042 8956.040039 169.06839 1966.672974 169.08699 1883.372559 170.077866 1749.77063 171.085388 12870.076172 171.116608 1610.110718 171.585831 1561.26355 173.035965 28732.902344 173.09108 3022.645996 173.132187 4833.90918 175.027618 11003.044922 175.111145 1667.6698 177.003067 1494.351318 177.085266 1979.507935 178.092972 2566.176514 180.100571 1396.23645 181.087479 4952.415527 182.04097 42927.398438 182.095352 8191.775391 183.085541 5778.365234 183.115219 1468.595337 184.093506 4749.012207 185.048828 3164.194092 185.090225 1808.227783 185.132614 1816.627441 186.079636 4929.931641 186.581863 1369.335205 188.096069 3031.644043 189.043396 2839.851318 189.085678 6218.222168 189.162766 1559.130371 191.101334 1956.613281 193.038696 5060.085938 193.087128 2852.32666 193.603699 1415.971069 194.095978 1951.933228 195.085663 4834.180664 195.102661 2797.862305 196.099533 2293.064697 197.04808 1911.467651 197.083649 1915.457397 197.100983 3084.770996 198.097839 5498.478027 199.06395 7718.953613 199.147369 1403.887085 200.112747 1881.822876 200.128632 1718.402588 201.042923 1639.326904 201.104538 1413.050049 201.122665 5296.145508 202.093231 6808.713379 203.058411 2876.708252 203.101501 5251.943359 203.143799 1492.881226 204.091446 1427.415283 205.106155 25524.986328 205.607529 7386.541992 207.104019 5329.931641 208.112167 2301.005371 209.118042 2757.368652 210.109085 2413.719971 210.126907 2575.675293 211.097885 5094.096191 211.116699 3287.619629 212.108932 1447.355835 213.102264 5732.371094 214.111069 73466.882812 214.131607 2616.908447 214.612625 21346.390625 215.058533 2764.151123 215.11882 2165.036377 216.108658 8515.682617 217.074646 9001.341797 217.124069 14640.179688 218.122864 2108.120117 218.154785 4865.260254 219.134369 1483.839111 220.129425 2500.421387 222.109177 19533.863281 222.129654 1925.413818 222.610596 6292.118652 223.116547 160394.71875 223.618286 48525.0 224.059769 7569.313477 224.123505 11231.93457 225.114731 9145.660156 225.620026 3183.263428 226.129791 61120.332031 226.630981 2558.912109 227.180313 1660.854248 228.122284 1708.505249 229.07312 2044.506348 229.157242 2121.406494 231.113037 13212.193359 231.615982 8701.44043 232.121811 199508.078125 232.62355 53111.917969 233.065216 5692.796875 233.127258 6468.82666 234.124359 2707.823486 234.624725 13158.010742 235.134827 115781.28125 235.635849 12740.837891 238.14003 1664.558105 240.119186 6508.317383 241.075089 2480.426514 241.127045 113358.898438 241.629044 33702.203125 242.129791 3057.467041 243.132034 2739.851318 243.629684 17382.005859 244.139847 216507.890625 244.642151 23812.630859 246.183441 2932.651855 246.641388 2159.964355 250.132675 16755.695312 250.634003 5118.666504 251.662903 1756.606079 252.135773 7016.979492 252.635422 40727.050781 253.145248 102976.3125 253.647095 9263.711914 255.6474 8842.797852 261.141083 2462.496826 261.640167 22890.064453 262.150116 16923.621094 263.137634 1892.266113 263.18454 14257.366211 263.208221 2223.833008 264.162659 10223.93457 264.194794 9807.226562 264.231628 13309.061523 264.652649 5904.941406 265.178802 2298.740479 265.215515 1726.46228 269.189148 1946.566162 271.205414 1492.069824 292.096985 1767.350708 422.620117 1331.770874 437.279175 2810.049072 437.780365 1937.305908 447.348175 1998.684326 458.304871 4843.291504 END IONS BEGIN IONS TITLE=CCMSLIB00016339638 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C6:0 (delta mass:98.0726) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) INCHIAUX=ZVFSJAMJPGFMOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339638 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339638 SCANS=1233 54.323643 8196.258789 67.254875 8539.12793 70.016777 7993.648438 71.085754 1120681.125 71.119675 11736.663086 72.089203 20747.705078 77.038757 12412.634766 86.511559 9257.354492 90.846672 11686.266602 91.054138 21866.363281 93.069839 21136.109375 99.080383 718461.375 100.083542 17240.826172 103.054054 115987.46875 107.042259 10521.802734 107.049271 51208.730469 120.080719 12583828.0 121.084145 555484.5625 131.048981 254066.609375 144.142319 11411.960938 144.991791 12483.692383 148.075592 12360.03125 149.059723 240805.328125 166.086227 7944881.5 167.089691 393166.96875 218.154175 170273.265625 219.15712 13665.30957 244.652161 23916.056641 245.46051 12813.116211 264.159851 45741.132812 END IONS BEGIN IONS TITLE=CCMSLIB00016339639 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C6:0 (delta mass:98.0727) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) INCHIAUX=ZVFSJAMJPGFMOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339639 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339639 SCANS=1234 50.863991 1321.127686 55.018349 1552.826904 55.054752 2774.419189 55.279789 1358.44812 55.716263 1148.745117 57.070179 18035.228516 58.065674 26308.460938 58.073753 1442.135376 60.044712 1293.671265 62.060581 28429.933594 63.462685 1310.175659 64.557541 1449.301514 67.054718 19199.066406 69.070488 1713.485596 70.065552 3514.43457 70.567795 1331.876099 71.08564 116329.820312 73.028503 2345.145752 75.02433 1371.901855 76.378723 1319.545044 79.054329 16310.411133 80.591881 1278.348877 81.070198 149002.203125 81.075111 2960.389648 82.073738 9571.975586 84.081032 76059.78125 85.065117 27163.277344 85.084534 2624.790527 86.068192 1855.937744 86.096977 1780.056396 89.098991 1470.305054 91.05394 3108.986816 92.55233 1637.718872 93.069725 8097.609863 95.085175 26202.011719 96.088829 2527.486328 99.04393 19869.042969 99.080246 55453.152344 101.023308 11817.469727 102.091179 307869.1875 103.053848 28775.734375 103.094604 22843.953125 107.049156 11710.824219 110.095543 1789.519409 114.564957 17371.707031 120.08046 1363691.25 121.101654 1722.472534 123.117378 193236.953125 123.12648 3305.887939 124.119919 23143.591797 126.054695 2718.917969 128.106674 11809.379883 130.065186 1717.556152 131.04863 30001.689453 133.065155 5447.649414 140.143707 1899.664429 143.094437 38113.355469 143.595963 3433.622314 145.049683 75591.8125 146.052429 5783.896973 149.059784 23365.783203 156.103104 5768.157227 162.076324 8147.260254 164.608765 13735.030273 165.110855 1745.130371 166.087097 611112.25 169.097748 2644.628662 173.122803 2041.757568 184.133148 5892.600586 184.168701 2176.509766 191.517319 1374.401855 193.138931 122851.523438 193.638885 31961.125 194.140976 6070.807617 202.106216 102294.265625 203.110657 12976.09375 204.467911 1839.88147 206.14769 5828.11084 218.153305 17337.873047 223.487274 18670.443359 223.820496 9505.382812 227.141113 2722.861816 228.124863 2420.764893 234.177307 13759.626953 234.678223 3091.510254 243.146118 2794.040527 245.150742 3151.565674 264.160431 7036.366211 284.184296 7776.916992 END IONS BEGIN IONS TITLE=CCMSLIB00016339640 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C9:4 (delta mass:132.0572) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=C=CC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C15H21NO3/c1-4-5-6-7-8-9-10-14(17)16-13(15(18)19)11-12(2)3/h4-10,12-13H,1,11H2,2-3H3,(H,16,17)(H,18,19) INCHIAUX=POAMHLYJQXJISB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339640 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339640 SCANS=1235 55.054707 9525.504883 56.049816 17137.042969 56.965275 22984.943359 57.070343 8127.327148 60.522572 1593.308228 60.525124 2306.833252 61.011196 2133.781738 67.054695 10161.957031 69.070274 30748.634766 70.065468 3238.507324 71.04969 2183.996094 72.081123 2452.242432 74.096878 2705.774658 79.054619 15497.342773 81.069893 14064.933594 83.085655 10832.091797 84.080765 4225.28125 84.967926 1948.006104 85.065208 1728.696411 85.101402 2487.807373 86.096481 5061693.5 87.093994 4028.201172 87.099693 103637.867188 91.054169 101780.25 93.069908 9577.793945 95.048973 3057.958984 95.085663 18174.089844 97.101555 2474.282471 98.97641 2530.618652 103.054115 8179.602539 104.052467 23846.542969 105.069878 2275548.25 106.048981 13234.375 106.073235 76921.125 107.085266 9880.479492 109.101173 9162.104492 113.095749 2845.940186 115.075096 2863.456543 117.070564 1957.935425 119.085487 8351.553711 121.100807 3158.137939 123.080566 3742.902832 123.116737 4315.413574 131.085434 3781.754639 132.101883 2726697.75 133.031418 9842.392578 133.064697 89961.203125 133.105438 70173.351562 134.035263 2908.056641 134.068069 2817.355225 135.027527 6947.355957 143.084595 2441.282715 147.116547 3382.463379 150.058014 20641.541016 151.061279 16151.510742 151.074997 17454.378906 152.054047 19268.865234 152.893738 2518.50708 159.116837 7575.720215 160.065369 2960.024902 161.132599 3364.094482 171.117523 2674.471436 175.028564 3548.947998 189.043961 3590.461914 199.063858 28398.683594 200.067383 3726.779785 200.112183 2402.852295 203.105484 1890.496338 213.102921 1981.739746 214.112549 14816.875977 214.613373 8314.946289 215.118835 9269.645508 215.147552 7426.026855 217.07518 20946.21875 217.121445 2513.742432 218.154083 380389.90625 219.157883 25698.742188 222.10849 18762.064453 222.608597 2891.38916 223.116516 20912.0625 223.618881 8497.007812 224.124619 22345.861328 226.130951 4324.432617 229.13562 2335.443359 231.114151 10347.700195 231.615494 9269.121094 232.121979 42330.402344 232.623749 14094.151367 233.129303 2449.075684 235.134796 3552.508057 235.635498 2985.311035 240.119492 3573.222168 241.126831 10300.708984 241.627609 2532.756104 243.629898 3201.55957 244.140579 21213.009766 245.156982 13406.96582 246.148102 25667.804688 246.183914 2322.102295 251.627838 2712.008057 252.129684 1831.329102 253.14563 17451.810547 263.13501 3119.013184 263.162201 13803.142578 263.201691 2710.629639 264.158997 69133.546875 264.190704 4506.396973 264.233795 2459.570312 265.115814 2250.251465 265.141785 6866.018555 265.177155 19169.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016339641 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C6:0 (delta mass:98.0734) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) INCHIAUX=ZVFSJAMJPGFMOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339641 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339641 SCANS=1236 55.055195 3682.064453 57.07082 3218.37793 58.486149 1669.577881 58.493031 1709.809692 59.0494 1696.447388 67.055115 4226.023926 69.07074 11121.337891 70.989426 1914.614868 71.086449 52089.039062 79.055 5016.899414 81.070816 14117.482422 83.050003 3668.630127 83.086212 4511.976074 85.065369 2408.871826 86.097176 414977.375 86.118568 4188.141113 87.100441 3072.128174 91.054893 8312.373047 92.419403 2513.72876 93.070633 12264.581055 95.049698 3615.632324 95.086205 16709.177734 97.065292 2137.282959 97.101738 4311.296387 99.044693 2544.218506 99.081177 40189.140625 105.070503 189697.5 107.086319 15161.308594 109.065163 4016.951904 109.101517 16185.785156 110.105545 2206.744385 111.081352 3632.356934 113.060349 3307.338867 119.086021 13952.962891 120.081276 267398.34375 121.065018 9728.396484 121.084328 2202.798828 121.101662 17124.746094 122.105125 2987.241455 123.044495 3034.189209 123.081207 4297.104492 123.117142 8073.628418 125.060219 2550.133545 131.085907 3356.855713 132.102371 294354.40625 133.065231 12044.256836 133.101807 12546.943359 134.104782 2305.117676 135.080978 7771.35791 135.116943 11286.421875 137.05954 3721.708252 137.096375 12624.65625 141.056198 2622.533447 145.102142 2989.23584 146.060226 12018.477539 147.044449 2857.946045 147.080963 2671.583008 147.117188 9523.395508 149.060089 10142.022461 149.096115 10199.474609 149.133072 5063.334961 150.100037 8876.916992 151.075531 4777.205078 151.112 2493.025879 153.054749 3255.185303 157.102524 3157.623535 159.080551 2805.155762 159.117203 9672.547852 161.096878 2720.330811 161.132324 2978.51123 163.11203 3239.594482 163.148026 2205.407471 165.091766 3095.063721 166.086716 294901.09375 166.145737 2887.335938 167.089935 4794.98291 173.133331 8271.361328 175.075806 2399.987793 175.112015 4050.395996 179.107559 2691.767578 179.598236 2269.51416 181.086258 7770.04541 183.117554 2593.869873 185.133423 2127.525391 187.112564 3005.371094 187.148636 4752.549805 189.092255 3623.581543 191.106949 3879.087158 195.101944 3509.650391 201.128281 9870.80957 201.164413 2780.75 205.123505 2896.871338 205.159439 2835.888428 209.119049 2678.008057 211.148773 2860.337158 217.121292 2116.583496 218.083206 2293.990967 218.15419 36873.972656 219.138855 4985.532227 219.175446 3347.654297 220.113617 37380.898438 220.133804 8490.169922 223.064301 3760.843994 223.169647 3482.133057 224.937943 2207.347656 225.04335 11687.579102 229.122269 3830.172852 229.159271 3006.136719 246.155472 3530.900635 247.132812 4486.87207 247.169601 16563.742188 263.165131 2111.55249 264.07135 3146.634521 264.101135 2714.402832 264.130798 6131.225586 264.165009 24827.511719 264.203461 8455.727539 265.151489 2565.175537 265.180389 35521.84375 265.208038 3068.863525 END IONS BEGIN IONS TITLE=CCMSLIB00016339642 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C6:0 (delta mass:98.0735) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) INCHIAUX=ZVFSJAMJPGFMOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339642 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339642 SCANS=1237 53.417362 1811.083374 53.937611 1840.017212 57.070316 2825.923828 66.983368 1882.809326 72.209724 2041.748047 78.711365 1901.2052 85.660011 1995.722046 91.889458 2137.383301 91.983353 1990.215454 92.512329 2910.774658 99.958443 1954.13501 103.054131 4825.323242 120.080872 966864.8125 120.098663 6399.553711 120.103889 3213.721924 123.024666 2050.301514 131.049271 5987.40332 133.91983 2151.35791 148.075699 7117.104492 149.059814 3033.730469 162.063354 2907.635742 162.091461 411834.25 166.086365 29251.154297 190.086395 47823.691406 205.122131 3155.651855 208.09613 2973.781738 222.149063 72413.828125 247.888428 2219.16748 260.431091 2290.137939 264.159912 21294.828125 264.18924 2908.34375 280.358215 2077.227783 END IONS BEGIN IONS TITLE=CCMSLIB00016339643 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C6:0 (delta mass:98.0736) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) INCHIAUX=ZVFSJAMJPGFMOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339643 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339643 SCANS=1238 77.039093 3391.186523 85.065338 273261.25 85.733894 3178.560791 85.738441 6783.349609 91.054504 27519.8125 93.070282 9017.316406 95.049538 6403.836426 103.054543 59682.527344 106.478523 3180.947021 106.643341 2746.683838 107.04911 6513.23291 107.251366 3007.974854 118.086639 3285.539551 120.081009 5873717.5 121.056084 7391.962402 121.064964 149234.609375 131.049255 106519.710938 131.057022 2271.209717 135.08049 10170.873047 136.075226 3649.171631 148.075775 11299.711914 157.631622 2979.424805 159.03334 4710.450684 163.075317 235275.0625 166.08606 9809.704102 177.043839 16312.228516 180.101913 4086661.75 181.097733 5143.225586 190.123352 4268.367188 191.088715 5610.594727 195.054306 6078.387207 195.149765 3109.47168 200.059814 5285.104004 200.094131 10936.712891 204.138336 345717.28125 218.118332 8086.020508 221.679733 2811.192139 223.063049 20133.599609 223.110764 5622.710449 223.128708 21668.111328 225.04303 37029.15625 227.022446 7032.365723 232.133102 94729.78125 256.145264 3419.865234 264.1604 103682.414062 END IONS BEGIN IONS TITLE=CCMSLIB00016339644 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C6:0 (delta mass:98.0737) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) INCHIAUX=ZVFSJAMJPGFMOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339644 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339644 SCANS=1239 51.778202 1265.59314 55.018444 1830.395752 55.054878 8103.110352 56.050098 2041.277222 57.070518 3490.451416 60.441212 1381.459473 67.05471 11393.992188 69.070358 8772.551758 70.274567 1413.999756 71.049568 2239.590088 71.085899 181965.546875 72.089264 2636.124512 74.009163 1308.913452 74.096443 1666.393066 74.71093 1438.937256 77.03891 1490.419678 79.054436 8642.476562 81.033981 2871.631836 81.070145 23890.890625 83.049477 3049.622559 83.060684 28982.339844 83.086014 3474.130615 84.044601 147646.09375 85.028587 1917.457642 85.064995 2947.863037 85.101944 1575.020996 91.054344 120798.757812 93.069969 22908.828125 95.049492 8222.870117 95.085564 15679.046875 96.08889 1764.101807 97.065063 3309.922119 97.10157 2216.020264 99.044098 2502.998779 99.080574 125748.890625 100.08387 2261.551758 100.877319 1577.856323 101.060013 1858.674561 101.071014 28644.640625 102.049088 1939.603149 102.054939 12086.458984 103.054237 19574.490234 105.069939 12606.305664 107.04924 13423.143555 107.085869 19724.566406 109.064697 3860.602783 109.101349 10479.416992 117.069939 3493.597412 119.085716 12582.301758 120.080917 1917371.25 121.06543 3662.479736 121.084328 49866.167969 121.101158 18527.214844 123.044441 1940.087402 123.080315 3939.486328 123.116859 3765.907471 127.075241 3298.278809 129.055893 2300.669434 129.065872 94653.0 130.050003 759248.8125 131.049271 39931.996094 131.085373 11932.483398 132.052734 2348.556885 133.06488 3014.304443 133.101273 13507.467773 134.104813 1977.644653 135.080444 10911.983398 135.116989 10462.652344 136.075775 119384.15625 137.060074 2081.232666 137.096634 6232.168945 137.132126 1800.034668 143.085358 6314.379395 145.101227 11716.954102 147.076401 81053.742188 147.116974 9036.360352 149.059799 45135.316406 149.070572 2851.699951 149.096146 9379.384766 149.132462 10540.493164 150.136276 2805.510498 151.075729 27538.166016 151.111816 28413.384766 151.809769 1555.672974 157.075897 3735.679199 157.101791 5911.841797 159.117447 6778.378418 161.096603 11446.917969 161.132492 3432.918701 163.076233 2709.218994 163.112259 3754.282471 165.055191 7029.939941 166.086502 1205175.75 167.089996 39600.492188 173.132965 2286.842529 175.112839 2088.755371 175.149017 2055.587402 177.127365 8246.542969 179.106033 2425.342773 181.122589 1885.21521 185.133041 6827.80127 186.137115 2134.838867 187.148651 6761.290527 189.090271 2094.217529 191.107025 2651.540527 195.102188 2109.615234 199.14827 3135.164551 201.128082 2817.455322 201.163696 1910.669922 203.107498 3600.215576 203.143921 12767.121094 203.179535 8054.521484 204.147598 5672.540039 205.085541 1711.09668 205.159119 3213.096924 207.102051 2605.841553 209.11734 2178.332031 217.123413 2420.82251 217.159302 8280.232422 218.154236 24085.53125 219.113464 3416.744141 219.174515 6547.865234 221.154388 2596.824951 229.157837 2029.178467 244.65062 1916.070801 245.153687 7588.77832 246.120117 1555.66626 246.156403 2639.680908 247.107498 11117.182617 247.130753 2283.413574 247.169647 9604.825195 248.092392 13561.074219 263.081787 19312.683594 263.164948 25656.167969 263.200989 8849.150391 264.084869 7728.932129 264.159149 16922.714844 265.119293 13881.886719 265.141418 1787.204224 265.180176 14692.916016 END IONS BEGIN IONS TITLE=CCMSLIB00016339645 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C8:0 (delta mass:126.104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C16H25NO2/c1-2-3-4-5-6-7-16(19)17-13-12-14-8-10-15(18)11-9-14/h8-11,18H,2-7,12-13H2,1H3,(H,17,19) INCHIAUX=HEHKXKVQGJXAFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339645 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339645 SCANS=1240 54.56181 26988.298828 55.256439 34758.019531 57.070328 5340934.5 58.07365 69248.296875 62.954273 31861.074219 65.039185 38179.691406 67.054474 578518.75 77.03878 199880.3125 77.565201 29388.666016 80.715851 31612.128906 81.069878 55894.074219 83.085846 56015.933594 91.054062 628168.375 93.064148 77343.757812 93.069832 1884551.25 93.07576 62267.816406 95.049026 224097.125 103.054039 746238.0625 107.005493 85773.429688 109.101212 940463.8125 121.064743 83507688.0 122.068031 2795777.25 127.102272 59716.273438 127.111656 1801613.75 128.115097 61140.582031 133.941879 34452.015625 136.075592 39226.851562 138.091309 27453376.0 139.094666 954082.3125 144.138306 743283.875 170.154053 186974.671875 223.117157 237767.75 224.124725 222307.0 232.122284 60196.078125 233.129837 369233.21875 264.195435 9034634.0 265.19928 740009.6875 281.110748 36904.308594 END IONS BEGIN IONS TITLE=CCMSLIB00016339646 PEPMASS=265.085 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cystathionine-C2:0 (delta mass:42.0106) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)N[C@@H](CCSCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C9H16N2O5S/c1-5(12)11-7(9(15)16)2-3-17-4-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6?,7-/m0/s1 INCHIAUX=QZBXVXZDGHQJLW-MLWJPKLSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339646 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339646 SCANS=1241 70.065331 2247.47998 74.023979 2350.928711 74.060287 3329.573486 77.450356 1304.131836 81.044998 1732.330566 84.04454 54903.890625 84.080856 5999.563965 85.028702 1517.376587 86.096619 8587.210938 86.107506 1406.115723 87.100044 1891.062866 88.02166 295752.65625 88.039391 97766.3125 90.0373 52661.117188 97.743103 1524.463501 98.060051 43781.09375 102.054817 13397.0625 112.039421 41996.59375 113.034546 1562.012695 114.037308 36667.480469 115.039459 1718.854126 118.032036 20861.888672 119.655327 1482.368896 120.132599 1669.369263 122.071381 37183.035156 130.049957 130160.929688 132.047989 6355.209473 134.027115 493993.375 136.042816 69724.132812 136.05336 2583.131836 139.232224 1542.092529 144.048904 13963.24707 144.065613 118674.976562 160.042862 101805.039062 166.838608 1473.745117 167.081223 2010.547729 168.4272 1506.999512 170.184814 1453.475952 176.037186 8117.967285 177.069214 12624.126953 183.121338 6206.273438 187.003601 3059.664062 188.038391 6094.325195 200.128021 2813.111328 201.130951 15863.804688 205.013657 1691.085693 205.064713 8891.939453 212.127136 2161.194092 219.080215 27975.537109 219.142548 2198.325439 221.027298 2933.331787 223.075104 127246.257812 224.619629 1682.651978 229.126648 8304.263672 247.073822 3227.829346 247.136856 11418.161133 265.085144 222289.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016339647 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C5:0 (delta mass:84.057) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H19NO4/c1-2-3-4-13(17)15-12(14(18)19)9-10-5-7-11(16)8-6-10/h5-8,12,16H,2-4,9H2,1H3,(H,15,17)(H,18,19) INCHIAUX=DJJPRDABNAFWNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339647 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339647 SCANS=1242 50.647343 1613.015381 55.054562 8508.061523 56.049824 3045.281738 56.965164 13025.484375 57.070282 391561.25 58.073685 2587.410156 59.049511 11939.25293 65.038857 2437.837402 67.054466 4386.702637 69.033653 3238.387451 69.070061 9512.631836 70.065331 21772.367188 71.049332 4168.943359 72.080864 34146.59375 73.028656 2195.297363 74.060493 1984.356201 77.038498 2647.179199 79.054245 7121.822266 81.03334 2699.996826 81.069984 9574.719727 83.049347 2390.300049 83.085289 2609.820068 84.044312 3669.736084 84.080956 30620.173828 84.959808 3212.573486 85.064789 299053.09375 86.068031 2632.309082 86.096405 39132.890625 89.05983 3541.504883 91.054062 61081.582031 93.069885 4654.186035 95.049149 20721.589844 95.085312 10166.942383 96.080528 2665.397217 98.059517 1945.548584 98.975494 2589.894043 102.091255 4379.396484 103.053978 4165.760742 105.069717 3384.942871 105.535973 2434.446045 107.048973 23437.1875 107.085304 7138.568848 109.064499 3525.978516 109.101906 2093.246826 110.059738 2100.114258 110.071335 1797.752563 110.523102 1768.396973 111.080086 2317.080078 116.070366 4429.923828 118.064781 3404.25708 118.086166 4646.022461 119.049034 179154.734375 119.085182 4235.689453 120.043625 2285.671387 120.080681 218212.40625 121.064842 8533.638672 121.076347 3933.110596 121.083946 30231.494141 121.101097 7727.657715 123.043892 227956.546875 123.116699 2368.589111 124.04731 7903.77832 124.075584 38679.636719 124.969963 3543.711426 125.059608 8321.910156 126.090904 2835.127197 130.065201 2527.589111 131.070145 3446.161133 133.101013 9000.810547 136.075577 2816986.25 137.079117 82246.398438 138.091293 21117.554688 139.049789 3131.503906 144.080109 9757.055664 145.100952 2529.648926 146.059891 2281.674805 147.043915 195728.59375 148.047256 7545.0 148.112137 2359.127441 149.107025 13343.719727 150.115051 17628.072266 151.123016 50385.800781 152.126083 10489.59375 164.069962 3205.293213 165.054535 1747759.125 166.057907 52679.875 166.085846 2242.81958 167.082001 2198.863525 170.060181 2548.670654 173.059708 2488.19751 181.085403 8304.316406 182.080994 2268549.5 182.567657 2218.232422 183.084427 81540.460938 183.101151 3046.408203 191.069992 29616.771484 191.105942 1862.287354 193.097 4070.9375 194.080582 2660.275146 200.069885 1902.487061 206.118011 3492.1604 220.132721 98785.609375 221.135727 2919.731934 225.122467 2256.374023 228.049881 4423.273926 238.039383 3962.243408 243.053619 9842.688477 243.157303 2144.807373 246.125656 2814.651367 247.133865 2411.002441 248.094986 3966.057617 248.128326 10988.853516 248.166 3164.478027 249.146957 2306.600098 256.612701 2351.256348 265.190491 785763.1875 266.106293 19279.113281 266.137543 33955.949219 266.194153 325841.1875 267.11618 13034.204102 267.156097 82788.382812 267.197113 3144.772949 END IONS BEGIN IONS TITLE=CCMSLIB00016339648 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C10:0 (delta mass:154.135) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C15H27N3O/c1-2-3-4-5-6-7-8-9-15(19)17-11-10-14-12-16-13-18-14/h12-13H,2-11H2,1H3,(H,16,18)(H,17,19) INCHIAUX=OFHWQYICKADIJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339648 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339648 SCANS=1243 50.543468 2232.606445 54.278912 2572.807129 54.280914 3908.04248 56.419147 2184.492676 56.965233 18516.279297 57.070271 31543.173828 59.04953 7003.099609 61.893051 2785.53833 67.054581 13289.058594 68.049728 42310.46875 69.069939 20726.998047 69.641434 2842.763428 71.085754 48049.90625 72.080978 19662.318359 79.054512 3990.720947 81.069969 43407.808594 82.073318 4628.018066 83.060387 57661.675781 83.085533 6687.506348 84.080772 5334.941406 85.028717 3784.709229 85.101288 29711.019531 86.09642 316956.875 91.054413 3003.467041 93.069839 10369.446289 95.06028 4537144.5 96.057457 9289.950195 96.063522 100830.21875 97.075905 129273.445312 100.004684 2764.835938 105.069359 6267.341309 107.085495 10862.930664 109.101303 12568.476562 110.071014 5042.899902 111.091743 5929.841797 112.086792 3187353.5 113.083389 10296.21875 113.090126 62856.136719 119.085518 3506.217041 121.101151 6080.344238 123.116806 3381.320557 135.116394 3267.358887 155.142929 4114.484863 159.116333 5166.741211 161.132065 3803.577148 164.143356 2797.766602 169.570389 3066.170654 182.164932 182005.265625 183.084305 3988.115723 187.087051 4116.742188 196.181152 26737.203125 197.610168 3286.763428 203.02269 4802.303711 206.114105 12102.316406 206.614258 5084.405273 207.119171 3103.151611 207.634735 5724.818848 215.120132 12903.132812 215.621933 14641.049805 223.181091 13016.567383 224.124374 50510.066406 224.626144 37004.761719 225.128525 6593.690918 227.136673 3797.609375 228.145569 5366.47998 233.129288 11552.333008 233.631805 20648.5625 235.632385 13303.162109 236.138763 16768.974609 244.637848 5774.334473 245.14502 5152.202148 246.155273 3556.932129 248.211716 325890.84375 249.214249 18144.09375 265.175354 5803.561035 265.22641 4306.401855 265.726898 3363.046143 266.222229 3355338.25 267.157959 12084.078125 267.225159 200187.65625 267.253784 482439.34375 289.785919 3381.658447 END IONS BEGIN IONS TITLE=CCMSLIB00016339649 PEPMASS=267.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate 3-hydroxykynurenine-C2:0 (delta mass:42.0103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC(=O)N[C@@H](CC(=O)c1cccc(O)c1N)C(=O)O INCHI=InChI=1S/C12H14N2O5/c1-6(15)14-8(12(18)19)5-10(17)7-3-2-4-9(16)11(7)13/h2-4,8,16H,5,13H2,1H3,(H,14,15)(H,18,19)/t8-/m0/s1 INCHIAUX=NXVKHTBMQFFREL-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339649 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339649 SCANS=1244 55.054779 1166.386597 56.049995 2547.810547 57.034264 1165.38501 57.070358 2749.57373 57.494713 944.393616 60.042568 1046.257446 60.044945 20883.570312 61.011028 1524.54126 61.02895 1478.119263 64.819427 1018.697327 67.054642 11518.580078 69.070244 1892.269775 70.029129 30219.675781 70.065605 13028.685547 71.086174 1030.969849 72.08094 1977.697754 74.023819 2572.335449 74.060112 1513.308472 76.039444 1435.525757 77.005722 1265.263916 79.054321 2167.075195 80.049828 1976.026611 81.033745 4638.91748 81.069855 2554.53125 82.065262 1297.940918 83.049461 2118.080566 84.044685 24027.832031 84.080994 14530.805664 85.028267 4447.770508 85.047699 2518.17041 85.060318 1407.493042 85.06498 30148.513672 86.06839 1506.594727 86.096489 6894.647949 88.039459 116728.601562 89.042877 2113.205811 91.054474 2749.175537 93.069687 2557.714111 95.049141 1732.793335 95.085365 1626.510864 96.044083 1892.186768 98.023933 1773.795654 99.008072 8381.105469 100.075378 2768.288086 101.042137 8733.735352 101.071114 1733.634521 102.054855 2880.787354 103.075111 5834.060059 107.049103 5450.594727 107.085205 4157.812012 109.028419 5908.112305 109.064697 1451.694824 109.100891 1287.227417 110.060165 187953.03125 111.044289 1872.16272 111.063522 2449.367432 112.075874 1786.783936 116.034149 7295.991699 116.070526 1831.012329 120.010887 1789.832275 120.044228 9479.019531 120.080681 1668.208008 121.028435 1140.944702 121.064926 12088.466797 122.027122 20138.482422 125.022835 5195.796387 126.022232 2203.914795 127.038902 5386.11377 129.06601 1793.281616 130.050049 126939.0625 130.086472 1693.790771 131.053711 17374.681641 132.054031 1377.910767 134.059616 1963.186646 134.096146 2276.875 136.039398 33192.523438 136.061691 9706.606445 136.075623 6499.07373 136.111908 2905.195801 137.059647 5921.916016 137.079102 1305.295044 137.095917 1244.956543 138.054901 2252.355713 140.071228 1285.094604 141.000549 13139.46582 142.003967 1182.611816 146.026215 1832.723145 147.078552 1401.872681 148.039139 2462.946533 148.059525 2184.724854 149.095764 1715.226196 150.090988 1339.968262 152.056534 14604.693359 152.070312 8001.796387 152.081299 1602.329468 152.106522 1187.648682 153.102493 1687.022095 158.045105 73989.101562 158.058319 2964.885986 159.048416 1942.89502 159.08316 5490.016113 161.062302 2469.339111 161.107849 11384.642578 162.023697 10601.186523 162.055206 211588.140625 162.091202 6968.75293 163.025635 2458.73877 163.038559 12243.399414 163.049759 5467.963379 163.060135 2594.621094 164.037933 1896.668701 164.10675 11416.844727 166.050186 32389.849609 167.001816 2075.784424 168.102264 2418.949707 169.031403 7474.649902 169.045685 1127.945679 170.034958 2274.400879 172.03891 4933.865723 175.086548 1367.476685 178.050018 1856.794434 178.086731 1433.391479 179.082397 10542.795898 179.118408 16056.066406 180.011398 2703.012451 180.065994 9330.662109 180.100693 1903.341797 183.837708 1346.735962 185.012466 6980.463379 187.060852 1774.46875 188.07103 5269.866211 189.067108 1726.903564 190.050064 158141.703125 191.053604 9082.49707 203.021103 9496.124023 205.069504 1834.542358 206.083557 2141.082275 206.11731 2651.89209 207.075745 6757.966309 208.060654 76267.578125 208.092911 1944.993164 209.063354 2526.393066 209.130081 1842.157349 220.061264 10550.395508 221.033508 5491.128418 221.128281 7927.618164 224.095398 2042.295776 224.986862 1571.53064 225.087372 8278.34375 225.123917 5149.999023 233.045059 8318.491211 245.010788 1398.468018 245.03331 2718.33252 248.968719 1909.207642 248.99057 4376.294434 249.087326 15768.855469 249.123001 2487.028564 249.146683 1339.617432 249.990875 1544.78894 250.047867 2236.427246 250.070923 18083.730469 250.108704 2256.537842 250.983414 1593.799561 251.054642 4652.951172 266.061066 1295.167114 266.102264 2974.789551 266.140686 1739.960083 266.984009 5262.983887 267.043915 5072.871582 267.09726 25445.105469 267.133972 31309.949219 267.170471 4290.653809 268.026184 1692.935913 268.080872 70493.875 269.084686 5749.578613 END IONS BEGIN IONS TITLE=CCMSLIB00016339650 PEPMASS=268.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C10:4 (delta mass:146.0732) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC=CC=CC=CC=CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C18H21NO/c1-2-3-4-5-6-7-11-14-18(20)19-16-15-17-12-9-8-10-13-17/h2-14H,15-16H2,1H3,(H,19,20) INCHIAUX=VCTNSVOCUBRAKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339650 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339650 SCANS=1245 50.147507 9805.494141 55.018627 26893.541016 55.054928 39640.277344 57.033783 13073.848633 60.321194 8799.087891 67.05468 14579.202148 69.034325 89325.390625 69.070457 19258.701172 71.086113 66754.921875 79.054916 485497.75 81.070465 94702.382812 88.112869 12567.044922 91.054855 257190.609375 93.070366 564013.375 95.049225 18474.886719 97.06498 12844.866211 103.054878 14120.306641 105.033707 14929.003906 105.070236 1246891.25 107.049477 89448.8125 117.069794 44537.226562 118.071495 9371.796875 119.085709 400758.78125 120.080627 41376.757812 121.101357 1219495.0 122.096497 146045.078125 129.069962 41559.210938 130.064804 18355.794922 132.057129 17839.648438 135.042892 13074.796875 136.09613 9898.467773 145.064865 11319.573242 147.080414 795323.1875 148.06456 12177.967773 148.075531 205410.421875 148.41037 12122.311523 156.137573 48752.089844 170.563644 10785.091797 190.122528 123218.1875 194.154266 15905.431641 199.78389 10104.676758 222.149857 42446.507812 234.185455 139947.375 245.045425 17307.529297 268.169189 672551.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016339651 PEPMASS=268.191 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C10:2 (delta mass:150.1045) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C15H25NO3/c1-4-5-6-7-8-9-10-11-13(17)16-14(12(2)3)15(18)19/h8-12,14H,4-7H2,1-3H3,(H,16,17)(H,18,19) INCHIAUX=NMYCDNMCSVPGOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339651 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339651 SCANS=1246 55.054787 422596.53125 56.050014 12169.280273 56.235695 12444.307617 57.034016 140725.5625 57.057716 15509.213867 57.070427 46419.941406 60.729847 10167.630859 65.038918 29027.421875 67.054657 2043545.375 69.034088 12292.040039 69.070274 222993.890625 70.065605 17149.392578 72.081154 8095993.0 74.096672 14038.266602 76.731819 11862.373047 79.054489 106458.992188 81.033836 16758.662109 81.070145 1353012.375 83.049446 187324.75 83.085854 65238.125 84.044518 30592.798828 86.096306 21781.482422 91.054306 212361.921875 91.29792 14029.913086 93.069969 217135.71875 95.049324 98580.765625 95.085625 50392.644531 97.064903 37235.769531 97.101433 26794.470703 98.060219 140653.171875 105.07003 236890.078125 105.077095 12498.196289 107.085655 238121.796875 107.11731 12090.889648 109.065063 56559.652344 109.101357 247938.625 110.060509 19888.472656 116.070732 271448.09375 118.08638 5378986.5 121.101509 20837.162109 123.116898 389094.5 124.076157 23855.373047 126.091476 331622.96875 131.085159 13949.043945 133.101334 819840.4375 138.09169 27557.550781 140.106979 44028.039062 151.111954 456513.34375 163.148193 21999.867188 166.122879 38071.328125 170.116821 18126.113281 171.06987 15945.289062 175.850418 12887.660156 184.13353 27485.708984 185.239548 13782.720703 222.185608 3403503.75 226.180756 23452.644531 250.180313 85228.296875 268.191101 837460.25 271.680969 11405.032227 END IONS BEGIN IONS TITLE=CCMSLIB00016339652 PEPMASS=268.191 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:2 (delta mass:178.136) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H25NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h9-13H,3-8H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=JOTGOCCUPNLZNW-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339652 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339652 SCANS=1247 71.049553 1371.469238 78.805954 1022.341736 79.054398 5552.337891 81.070122 33186.917969 83.049706 1801.510498 83.0858 3570.420166 84.0812 2472.101318 86.060295 1513.931396 88.039474 17840.976562 90.055107 174612.890625 91.054222 3980.971191 93.069855 6906.151855 95.025688 1055.591675 95.04937 3126.895752 95.085625 46303.863281 97.064873 2041.578369 97.101143 2271.474609 98.060081 1643.329712 104.276016 1015.188416 105.070145 6097.807617 107.08551 6289.134766 109.065041 2383.916504 109.101265 14687.21582 111.080414 1193.402222 115.295288 1141.331299 118.399033 1153.703491 119.085457 8894.415039 121.101311 4141.151855 122.071419 1808.548584 123.080276 2653.999268 124.086967 3556.734619 125.090637 2084.795898 133.101547 2964.22876 135.116791 4473.847656 136.061905 8812.253906 137.132965 6836.015625 151.148468 1888.543823 161.133057 10975.788086 179.143478 4267.0625 215.119278 5417.133789 222.221985 4342.82666 224.124939 11202.21582 224.627258 6331.418457 226.180389 2533.832275 226.627167 2801.705322 227.127991 1446.699829 233.131378 2724.929199 233.629044 2520.440918 235.6315 7981.558594 236.133987 2419.109131 244.637115 2149.441162 247.140472 1390.342896 247.64357 2073.5 268.132019 6209.439453 268.191132 74525.523438 268.226562 7144.804199 END IONS BEGIN IONS TITLE=CCMSLIB00016339653 PEPMASS=269.148 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C8:2 (delta mass:122.0719) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C13H20N2O4/c1-2-3-4-5-6-7-12(17)15-10(13(18)19)8-9-11(14)16/h4-7,10H,2-3,8-9H2,1H3,(H2,14,16)(H,15,17)(H,18,19) INCHIAUX=BTGWHDTUVVFVIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339653 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339653 SCANS=1248 55.018291 2954.934082 55.054684 7815.120605 56.049885 4965.242188 57.033943 2878.832275 57.070404 1714.918579 60.044895 1266.687744 62.596241 1169.984253 62.95879 1028.545776 67.051842 1274.668213 67.054703 26084.921875 68.049828 1304.348267 69.033859 2995.106934 69.070343 9475.757812 70.065559 13943.12793 71.049362 7490.521973 72.080902 2347.743652 76.039406 1936.787231 79.054482 19144.675781 81.033783 12212.163086 81.070114 64886.605469 82.065414 14006.842773 82.073166 1306.07251 83.049286 7162.23291 83.060562 45771.488281 84.044609 274572.96875 84.063889 3098.037109 84.080948 27953.464844 85.028702 11723.682617 85.042671 2311.264893 85.047829 25062.806641 85.065056 3012.93042 86.048576 10168.025391 86.096512 6706.444336 87.044304 8461.044922 87.051964 1679.969971 88.03949 34626.078125 91.054321 58520.863281 92.057579 25462.507812 93.061081 6731.39502 93.069878 18398.345703 94.064873 2229.871338 95.049255 192402.3125 95.085655 190512.984375 96.044708 3025.132324 96.052612 6519.562012 96.088829 3227.743408 97.065018 13754.792969 97.101303 1912.140869 98.060158 2863.790283 98.096581 6153.522949 99.04409 7436.795898 99.080559 65325.199219 100.075974 2505.715576 101.023087 1458.193359 101.060226 5407.524902 101.071091 120999.34375 102.055092 35145.757812 102.074417 3061.392822 105.000656 1632.391602 105.033783 5593.192871 105.069946 15244.894531 106.050018 1725.76001 106.065475 6492.822754 107.049286 64067.40625 107.085815 6309.501465 109.064796 11352.416016 110.071503 6079.693359 110.096657 1491.751587 111.04422 7434.047852 111.055504 1615.572388 111.080414 2424.144775 112.076118 2099.967285 113.05983 12388.59668 114.055214 2101.669434 114.09182 2243.645752 115.039276 5452.947754 117.07032 6650.976562 119.086197 5996.501465 120.081253 6958.041992 121.028374 14844.557617 121.064972 20052.900391 121.084442 5162.282715 121.101418 6636.983398 122.026604 16044.539062 122.060783 1250.496826 122.071243 6228.72168 123.044182 174832.765625 123.080559 199589.03125 124.04792 7726.561523 124.075974 1759.920288 124.084244 6908.295898 125.060066 10056.601562 125.096001 2955.708984 126.091698 7465.876953 127.039803 2339.281738 127.050552 1992.617432 129.065933 111260.546875 129.258667 1233.954224 130.050034 556649.125 131.053696 70129.9375 131.070663 6443.95166 131.085953 6319.102539 132.054428 113299.570312 132.07402 2860.013916 133.057556 64945.417969 133.101654 1798.510742 134.060013 7180.237305 134.096359 2519.093018 135.044525 1671.080933 135.080765 6154.275391 136.061432 2265.953369 136.066025 1743.000366 136.075897 19578.265625 137.060516 7874.231445 137.079376 19884.515625 137.096405 4442.585938 138.081818 9919.972656 138.091827 2558.983643 139.075562 5772.380371 139.085251 2167.584961 140.016357 2528.962891 140.070786 60907.035156 140.107132 60286.613281 141.072556 2516.094971 141.09111 19878.8125 143.070541 1625.585083 143.085938 5516.681641 144.065659 1764.40564 145.050552 1700.682739 145.063934 1579.020874 145.101303 18297.103516 147.065948 3946.632568 147.076569 99517.515625 147.11673 1780.942627 148.06102 2668.236572 148.080429 10302.192383 148.112701 2811.208008 149.060135 27527.798828 149.081924 10131.393555 149.097046 5484.65332 150.084686 5516.301758 151.03978 7797.949707 151.076294 6188.088867 152.031754 2446.060059 152.070984 1754.782104 154.086334 1605.255615 155.085968 2277.52002 155.118454 2322.510986 158.117722 23400.056641 159.080978 2897.553955 159.117233 6000.635742 160.076721 1933.33667 161.061768 3084.39624 161.081375 1687.769531 161.095993 1804.686401 162.090775 1346.169189 163.075836 5302.188965 163.112061 3037.124023 164.107208 64922.566406 165.054779 2216.370361 165.102112 2403.264893 165.113388 1493.717407 167.071411 6726.492188 168.102325 1815.707886 169.10141 13995.774414 171.081741 1759.519287 171.117615 2627.401123 172.115082 1548.360962 173.097244 6734.303223 175.112167 2198.913818 177.090942 1814.342163 177.128006 2365.432861 178.087814 5760.311523 178.123123 2936.744873 179.071167 2289.898193 180.012451 6442.915039 180.151154 1809.756958 181.032028 1780.869019 181.134186 19896.976562 182.082092 2225.46875 182.130371 1900.90564 183.113861 5371.937988 187.111954 28719.90625 187.126831 1390.270752 188.07045 2481.074707 189.128342 1682.886963 191.105972 13040.692383 193.050476 1568.342773 205.100327 5489.056641 205.12384 22576.443359 206.0811 24492.007812 206.119492 7850.524902 206.155685 1997.691528 207.101837 3867.255859 208.145676 6336.969727 209.116638 10304.124023 215.107147 13351.542969 222.061157 2670.978516 223.060913 1468.55188 223.108963 9575.754883 223.145035 16916.515625 224.094421 4024.647217 224.127487 11429.789062 227.139542 11339.927734 232.110428 1806.704468 232.133881 1985.430664 233.116577 28419.447266 234.114365 2011.023315 248.028412 1325.669067 250.120422 4681.924805 250.146164 8252.369141 251.102585 7635.382324 251.132111 13412.722656 252.085587 9882.619141 252.12323 34628.5 252.161758 7208.32666 253.128281 2176.049561 268.128479 10792.089844 268.15683 13891.232422 268.19397 2690.602539 269.101807 15715.123047 269.151367 102614.710938 269.190277 3765.664062 270.075897 2284.635742 270.141754 13715.071289 270.172729 6873.217285 END IONS BEGIN IONS TITLE=CCMSLIB00016339654 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C8:2 (delta mass:122.0737) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C14H24N2O3/c1-2-3-4-5-6-10-13(17)16-12(14(18)19)9-7-8-11-15/h4-6,10,12H,2-3,7-9,11,15H2,1H3,(H,16,17)(H,18,19) INCHIAUX=VEKIWFMXUHBDPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339654 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339654 SCANS=1249 55.054817 1467.42749 56.050159 2458.957764 58.574604 877.224487 60.05619 1729.769531 66.852089 1096.237549 67.05471 14672.919922 69.070282 2014.995117 70.065536 15602.304688 70.1306 984.395508 72.081039 2502.402832 75.118393 1072.721802 75.315933 1129.413208 81.07016 3806.723633 84.044594 2425.617676 84.081047 232150.0625 85.065224 1406.223511 86.096634 5379.269531 91.865189 1628.058472 93.069969 3325.556885 95.085716 76776.570312 101.107437 7748.426758 103.054176 1324.812622 110.071625 4502.341309 112.075829 3047.236572 115.086739 1383.216187 116.070198 1528.611694 120.081001 17627.792969 121.08416 2202.947021 123.080551 11499.794922 123.117867 1229.822388 127.086182 1385.901001 128.070618 3361.351562 129.102448 209764.265625 130.086533 95165.492188 133.019089 1046.152954 136.075424 1403.059692 138.09201 1680.372559 139.607483 1205.909302 140.107086 4200.838379 147.113113 50543.726562 155.081696 6390.771484 156.077148 3031.298584 170.060364 1246.771362 173.092484 1307.651489 175.119949 6692.457031 180.285416 1113.43335 197.013474 1057.623291 205.170563 1541.349365 206.154251 30165.318359 214.752289 1158.473999 220.659515 1078.242676 223.146912 1504.285645 223.179184 1868.425781 233.165817 7038.482422 241.04985 2105.374268 241.098404 2007.371216 251.17572 21405.029297 252.159515 10148.696289 269.091339 5147.463867 269.186646 92300.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016339655 PEPMASS=269.259 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C12:1 (delta mass:180.152) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC(=O)NCCCCN INCHI=InChI=1S/C16H32N2O/c1-2-3-4-5-6-7-8-9-10-13-16(19)18-15-12-11-14-17/h10,13H,2-9,11-12,14-15,17H2,1H3,(H,18,19) INCHIAUX=XUOYCEHNKMKXQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339655 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339655 SCANS=1250 79.055077 6357.48291 81.034348 7932.533691 81.070816 40982.644531 83.049713 3199.571045 83.086388 38844.558594 84.081314 3166.016357 85.065735 8390.212891 86.06086 4609.184082 86.096886 4037.952881 89.108063 8784.754883 91.055099 7305.566895 93.0709 13953.09375 95.086441 38530.015625 97.065529 11569.515625 97.101906 22046.490234 98.060608 3759.649658 99.081108 10021.422852 101.060646 3250.457031 105.070793 16566.794922 107.086494 26370.451172 109.065437 3272.98999 109.101967 29623.060547 111.081001 9506.300781 111.117775 7059.27002 112.076546 6090.433105 112.112762 7041.275879 113.060265 5021.091309 113.096786 3485.462402 114.516281 2383.094238 117.084358 2376.231934 119.08625 8687.636719 120.044907 6170.61084 120.081268 3132.802734 121.06562 2498.811768 121.101921 39900.792969 123.081169 19605.130859 123.117241 11469.953125 124.084457 7673.731934 125.096664 10728.780273 127.076042 4059.253662 127.112251 3682.164307 131.086334 5591.965332 133.101807 8387.951172 135.081329 6248.063477 135.105606 2655.110107 135.117279 12634.816406 137.096848 6056.538086 137.132721 6138.788574 139.112396 5574.785156 141.091003 4243.807617 144.044586 3392.848877 144.081131 2671.666992 145.101212 2792.040283 147.117447 10518.574219 147.585846 2437.135742 148.12088 5875.914551 149.133057 5092.650391 151.111862 2627.017578 154.122696 3113.123779 159.117584 4303.093262 161.133316 3317.854248 163.148651 40755.15625 165.128479 3945.044434 167.107391 2907.056396 168.081055 4665.498535 173.132629 5566.552246 175.149307 5501.664062 177.127731 3773.88916 181.159393 32129.425781 185.071625 7132.971191 187.147568 3265.511475 191.143341 3401.623779 192.146942 2963.665283 193.123505 3224.09082 194.096695 3400.631592 195.175491 3338.569092 198.128571 15271.384766 198.221924 9752.369141 201.139511 5072.128906 209.20195 7722.416992 210.186478 10930.390625 212.251984 3333.345215 215.181046 3248.434814 224.117538 3586.325439 227.1185 4489.111328 228.102692 4164.902832 233.15387 5251.70166 233.189957 5694.329102 238.217407 2098110.25 240.108917 3403.060547 241.133957 4457.965332 251.118744 21570.96875 251.163544 6820.59082 251.201965 10735.679688 251.249268 50883.144531 252.233017 283661.03125 253.828064 3695.01709 269.047791 4056.576172 269.092957 19999.613281 269.130096 74357.921875 269.166412 15325.15625 269.204773 61824.824219 269.259644 1066718.875 END IONS BEGIN IONS TITLE=CCMSLIB00016339656 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C9:4 (delta mass:132.0571) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=C=CC=CC=CC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C17H19NO2/c1-2-3-4-5-6-7-8-17(20)18-14-13-15-9-11-16(19)12-10-15/h2-12,19H,1,13-14H2,(H,18,20) INCHIAUX=RBMDWJFJZFAHLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339656 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339656 SCANS=1251 52.34341 2885.186523 55.054779 3775.235352 57.070301 4288.777832 61.855423 2827.813721 66.044945 2406.968018 67.054695 6580.977051 68.392662 2255.060791 69.070229 5341.781738 71.049339 3685.699463 73.169899 2719.044189 77.038551 11468.016602 79.054604 6206.04248 80.730118 3100.316162 81.070076 14368.996094 83.049248 3416.713623 83.08564 6138.770508 91.054184 85276.828125 93.06987 120102.757812 94.07914 2586.558838 95.049164 25433.427734 95.08577 11607.362305 99.0802 4499.624023 103.054047 44277.8125 105.033882 6245.126465 105.069916 836854.25 106.073257 29891.126953 106.998672 3740.631104 107.005341 7955.930664 107.048683 5477.980469 109.101074 11902.186523 113.059822 3039.577393 121.064796 5141863.5 122.059189 5477.145996 122.068047 148024.984375 122.096649 5214.806641 123.080322 4243.23584 123.116577 5095.413574 125.096184 4371.997559 133.064697 41864.707031 133.10141 3079.191162 135.11731 4488.118652 137.095779 5303.493164 138.091354 1677247.0 139.094986 51202.980469 139.434677 2875.278564 147.116898 3683.734131 150.091339 22497.71875 152.031158 2954.984619 153.018311 12078.742188 176.107117 6655.104492 195.138016 13195.070312 210.185974 3107.054443 213.533173 2948.343994 215.070312 14738.508789 243.064728 4337.055176 253.047195 3644.590332 254.174194 19909.242188 270.148529 669407.25 270.242523 17129.140625 271.059692 479555.28125 271.15213 53095.550781 285.441437 3157.64209 END IONS BEGIN IONS TITLE=CCMSLIB00016339657 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C9:4 (delta mass:132.0574) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=C=CC=CC=CC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C17H19NO2/c1-2-3-4-5-6-7-8-17(20)18-14-13-15-9-11-16(19)12-10-15/h2-12,19H,1,13-14H2,(H,18,20) INCHIAUX=RBMDWJFJZFAHLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339657 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339657 SCANS=1252 74.253807 0.0 74.25441 0.0 74.25502 0.0 82.347641 0.0 82.348343 0.0 82.349052 0.0 82.351891 1942.014526 82.354713 0.0 82.355423 0.0 82.356133 0.0 84.708664 0.0 84.709404 0.0 84.710144 0.0 84.713097 2428.639404 84.716034 0.0 84.716774 0.0 84.717514 0.0 88.857338 0.0 88.858131 0.0 88.858925 0.0 88.862099 1959.600464 88.865211 0.0 88.866005 0.0 88.866806 0.0 100.333809 0.0 100.334763 0.0 100.335716 0.0 100.339531 2123.109863 100.343315 0.0 100.344269 0.0 100.345222 0.0 105.0271 0.0 105.028122 0.0 105.029144 0.0 105.034248 5169.621582 105.039261 0.0 105.040276 0.0 105.041298 0.0 105.062752 0.0 105.063766 0.0 105.064789 0.0 105.069901 30982.978516 105.077057 0.0 105.078079 0.0 105.079102 0.0 105.080124 0.0 121.048973 0.0 121.05024 0.0 121.051506 0.0 121.056557 12064.787109 121.059212 0.0 121.065529 217768.4375 121.076706 0.0 121.077965 0.0 121.079231 0.0 121.080498 0.0 133.056854 0.0 133.058304 0.0 133.059769 0.0 133.065582 2341.514648 133.071381 0.0 133.072845 0.0 133.074295 0.0 138.072845 0.0 138.074387 0.0 138.075928 0.0 138.077454 0.0 138.080536 7367.410156 138.091461 150288.65625 138.10524 0.0 138.106781 0.0 138.108307 0.0 138.109848 0.0 150.805283 0.0 150.807037 0.0 150.808792 0.0 150.815826 2289.450684 150.823105 0.0 150.82486 0.0 150.82663 0.0 209.100433 0.0 209.103302 0.0 209.106171 0.0 209.117645 3296.012939 209.12912 0.0 209.131989 0.0 209.134857 0.0 210.10788 0.0 210.110779 0.0 210.113663 0.0 210.125214 2589.947754 210.136795 0.0 210.139694 0.0 210.142578 0.0 223.112595 0.0 223.115753 0.0 223.118912 0.0 223.13472 4525.057129 223.150589 0.0 223.153763 0.0 223.156921 0.0 253.142334 0.0 253.146149 0.0 253.149963 0.0 253.165253 2776.629883 253.184357 0.0 253.188171 0.0 253.192001 0.0 255.132919 0.0 255.136795 0.0 255.140656 0.0 255.159988 2910.147705 255.187042 11248.665039 255.206421 0.0 255.210297 0.0 255.214157 0.0 270.097778 0.0 270.10199 0.0 270.106201 0.0 270.110413 0.0 270.114624 0.0 270.118835 0.0 270.123047 0.0 270.127258 0.0 270.13147 0.0 270.148712 109866.382812 270.177795 33462.796875 270.203491 593905.0 270.262054 0.0 270.266266 0.0 270.270477 0.0 270.291565 0.0 270.295776 0.0 270.299988 0.0 270.316833 7799.287109 270.337921 0.0 270.342133 0.0 270.346375 0.0 297.976105 0.0 297.980957 0.0 297.98584 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339658 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C10:3 (delta mass:148.0888) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC=CC=CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C18H23NO/c1-2-3-4-5-6-7-11-14-18(20)19-16-15-17-12-9-8-10-13-17/h4-14H,2-3,15-16H2,1H3,(H,19,20) INCHIAUX=FNTXFYMXENEREX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339658 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339658 SCANS=1253 53.039463 7430.953613 55.018764 18952.664062 55.055161 57867.0 56.224651 3225.432861 61.100555 2906.716553 63.46566 3154.387695 65.039352 3728.247559 67.055054 90268.664062 69.034225 22243.412109 69.070694 21745.820312 71.049881 22600.855469 77.039345 4015.160645 79.054939 387666.75 81.034142 36069.378906 81.070564 201464.015625 83.049843 57215.554688 91.054878 51532.960938 93.070404 395241.625 95.049576 30209.15625 95.086067 7525.204102 103.054665 27555.814453 103.285576 3760.539795 104.062416 7813.688477 105.070267 1323656.875 105.999207 3400.891357 107.049507 67304.882812 107.085854 192847.203125 120.080734 23366.070312 121.064957 5820.477539 121.101395 153806.921875 122.096581 125323.726562 123.116989 79567.3125 130.064926 12628.94043 131.085541 50339.402344 148.075668 79264.210938 149.096085 144715.296875 151.111938 21481.914062 163.341492 3675.017578 166.354111 3109.990479 176.108307 3954.717529 190.126801 3370.446289 202.122543 6284.505371 214.121552 5624.507324 238.326736 3313.418701 256.87326 3920.929932 270.184937 763187.5 END IONS BEGIN IONS TITLE=CCMSLIB00016339659 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 5-aminovaleric acid-C10:1 (delta mass:152.1201) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC(=O)NCCCCC(=O)O INCHI=InChI=1S/C15H27NO3/c1-2-3-4-5-6-7-8-11-14(17)16-13-10-9-12-15(18)19/h8,11H,2-7,9-10,12-13H2,1H3,(H,16,17)(H,18,19) INCHIAUX=DWASNOOQOFHTFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339659 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339659 SCANS=1254 77.575203 1578.315063 79.054893 6256.223633 81.070412 11363.443359 82.065804 3111.680176 83.049629 7709.091309 83.086151 1702.120117 84.045067 23122.386719 84.081421 5684.222656 85.029083 3623.630859 85.065392 4721.063477 86.060669 28577.548828 86.096863 2429.878662 87.044777 3981.686035 88.040001 2459.144531 91.054771 5376.123535 93.070473 28216.529297 94.065269 2250.445312 95.049629 32067.398438 95.086128 9013.53418 96.044907 2405.185547 96.081375 3478.054199 97.029243 2156.726074 97.065338 8185.660645 97.101845 2216.641602 98.060608 20566.460938 98.096626 2372.342041 99.044472 7552.093262 99.080986 2586.833984 100.039604 1719.714111 100.076279 7773.418945 101.060188 689138.3125 102.05545 4699.828613 104.070938 9193.609375 105.070282 12104.167969 107.049309 1710.884033 107.085999 18210.667969 108.080994 2225.26001 109.06514 9738.44043 109.10154 6920.308594 110.060371 3806.583252 110.105286 1884.129028 111.044205 4033.444336 111.080719 5366.626953 112.039742 1939.903564 112.076118 2642.935059 113.060425 4684.414062 115.039856 2810.108398 116.07093 49466.214844 117.070297 2479.971924 118.086586 394982.8125 119.085915 12498.734375 120.088821 2924.116943 121.065201 2992.24292 121.101654 18337.994141 122.060051 1946.272095 122.06855 2301.786865 122.096542 1715.186768 122.104958 2252.289795 123.043884 2059.442383 123.08062 16606.683594 123.117371 3290.948242 124.039513 1895.894775 124.048386 1684.084473 124.075989 11945.702148 124.083954 3276.496338 124.112122 2780.139648 125.059616 5039.097656 125.096367 4969.769043 126.054779 3190.099854 126.091034 2340.318848 126.128067 3912.97998 127.03978 1959.768311 127.075706 2980.79248 127.112083 2713.709717 128.070755 7635.181641 130.086502 35119.089844 131.085587 6364.07959 133.065567 2108.472412 133.10141 10621.765625 134.096497 5745.642578 135.080612 9332.68457 135.116943 7657.69043 136.075592 6325.263184 136.084564 2766.078125 137.059677 4056.803955 137.095825 8377.082031 138.054871 1830.885376 138.091492 6180.785156 139.074402 1691.27002 139.111725 3898.325195 140.070648 2962.508057 140.106445 2846.59082 141.054855 2743.554443 141.091461 2453.18042 143.085129 2293.995117 143.106873 1734.3396 145.101395 8336.801758 147.080627 6966.491699 147.117126 4727.976562 149.059845 3089.786865 149.096512 12742.853516 150.091324 11929.384766 151.075699 3890.677979 151.112 3259.44873 152.070267 3058.017334 152.10701 17940.380859 152.117706 2457.909424 153.05484 3681.510742 153.090866 5620.390625 155.070435 3279.08374 159.116791 1976.454834 161.058746 1861.792847 161.096207 8510.669922 161.132446 2621.606201 162.099884 1955.44165 163.075928 2065.972168 163.112106 14177.170898 164.069733 3888.838623 164.106735 9625.163086 165.054153 3451.561279 165.091492 8716.639648 166.086136 4955.591309 166.122177 2743.092773 167.070023 2672.781738 167.106674 10811.892578 168.065552 2907.374512 168.102615 3184.892822 173.095596 2388.681885 175.075455 6508.475098 175.11171 4177.685059 177.091812 3389.120117 178.049347 2051.96167 178.085388 3141.907227 178.122742 9799.258789 179.107117 6343.853027 180.138443 3415.028564 181.068726 2496.048584 181.085892 2371.402832 181.122055 3449.837891 182.08139 3326.014404 182.117859 6362.389648 184.133469 64923.828125 185.118042 2829.988037 186.149017 30865.009766 188.104614 2228.727051 189.0905 11646.905273 189.127502 2647.687988 189.164795 2801.748047 190.122299 2010.881836 191.106873 5989.133301 192.066071 2217.238281 192.10112 10005.365234 193.085892 8475.914062 193.121948 2778.696533 194.080582 1939.571045 194.117722 2248.643311 196.095993 9516.617188 196.132538 3150.296387 197.044907 2767.874023 198.055664 3726.605713 199.147781 2896.384521 200.128052 27943.689453 202.143921 405269.875 205.159271 2383.57666 206.086853 3846.739258 206.116058 10452.992188 207.065521 2349.470947 207.102127 17527.328125 208.133133 3927.404541 209.117386 2236.564453 210.077042 7012.476562 210.112305 24069.048828 210.149338 2712.510986 211.096466 4281.962891 216.065414 2799.984619 217.08609 6683.978516 217.12236 5173.635254 217.158081 1807.242676 220.060852 3214.743896 220.095596 9082.780273 220.133316 2628.017822 220.169891 1970.760864 221.0811 2440.786377 224.09404 3031.332275 224.106552 2468.685059 224.127579 14867.195312 224.164871 2706.801514 225.110626 3755.290283 234.078857 3497.416992 234.112686 8634.179688 234.148697 6089.563477 235.059677 3615.703613 235.096405 17433.443359 235.133835 6514.244629 235.169556 4658.829102 236.128708 3756.391846 238.071442 6737.755371 238.107422 28082.65625 238.143585 3863.751465 238.181274 5102.848145 252.064499 3052.844238 252.088974 6884.518066 252.123352 43975.289062 252.159988 6169.212891 252.195908 14164.333008 253.068512 2349.515625 253.106369 30536.390625 253.152206 3583.593018 270.076141 8155.949707 270.12558 14034.621094 270.146973 23070.529297 270.182556 27114.662109 270.206848 545200.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016339660 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C8:1 (delta mass:124.0887) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-5-6-7-12(17)15-10(13(18)19)8-9-11(14)16/h6-7,10H,2-5,8-9H2,1H3,(H2,14,16)(H,15,17)(H,18,19) INCHIAUX=LBEPNCLTCAAJBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339660 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339660 SCANS=1255 50.600388 269699.25 50.806778 281213.71875 55.018341 3365722.5 55.054802 44859744.0 55.398499 254487.640625 56.047798 266454.8125 56.04995 2415942.25 56.058132 765063.5 57.033955 326242.375 65.776871 338288.625 67.054634 6229764.0 69.03392 7442629.5 69.070297 7377578.5 79.054482 4866850.5 81.070145 5414340.5 83.049927 2564966.75 83.060623 42062228.0 83.085754 17736112.0 84.044624 136859312.0 84.089012 385979.90625 85.028534 450417.375 85.048157 2428658.25 85.052505 460353.4375 97.101334 69328864.0 98.1045 2261106.0 100.112198 629749.0625 101.071098 67438616.0 102.055016 6776875.0 102.068153 382474.46875 102.074791 510486.28125 107.085808 6072337.5 115.928886 360385.1875 125.096245 103813944.0 126.099648 5593501.5 129.065964 107291488.0 130.050034 391891648.0 131.044922 492900.8125 131.053497 10265806.0 134.661301 344954.5625 138.277954 318046.3125 142.122864 44417012.0 143.126205 2121258.5 145.060684 1557610.0 147.076584 143421968.0 148.061371 501415.34375 148.080597 4463320.0 173.05542 1310032.625 180.138504 2587850.75 208.13324 3374487.75 225.159897 4648519.5 226.143906 2019175.875 253.154907 3916826.0 254.138596 15993319.0 255.142654 452450.78125 271.165222 28795094.0 272.167816 1889874.875 END IONS BEGIN IONS TITLE=CCMSLIB00016339661 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C8:1 (delta mass:124.0891) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-5-6-7-12(17)15-10(13(18)19)8-9-11(14)16/h6-7,10H,2-5,8-9H2,1H3,(H2,14,16)(H,15,17)(H,18,19) INCHIAUX=LBEPNCLTCAAJBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339661 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339661 SCANS=1256 51.839329 726.786865 52.334194 801.694458 54.535629 876.351807 54.87664 918.844238 55.054733 2876.728516 58.109917 775.549866 62.982212 1332.834106 68.514877 912.336731 69.070267 1611.400635 72.08107 4230.198242 74.136398 839.40564 74.69252 925.149841 81.070145 1004.762634 81.902496 894.240295 83.06044 2665.927979 84.044556 7815.02832 85.028496 899.404175 86.096588 1023.750549 90.976395 1147.369263 91.054115 1044.925537 91.886848 946.077454 91.889336 1926.637939 95.085632 1324.727661 96.635139 924.957642 97.101265 2863.118408 99.385193 810.689941 101.071152 2505.397217 101.954819 1080.655396 103.245766 942.921631 103.541222 976.3927 105.003563 1058.511963 107.085625 1818.920776 109.064926 2227.434326 110.82209 807.04834 118.48455 819.974487 123.080505 4968.113281 125.096664 3446.242676 126.128029 1919.36499 129.066132 8162.304199 129.692917 994.579285 130.046509 1008.192871 130.050217 43370.675781 130.055222 1749.289429 131.053513 3153.780029 131.493881 1000.224426 135.003143 2647.774414 135.080688 1105.668945 137.060196 7485.76709 137.096146 938.826111 142.122894 2700.560303 143.126419 1054.534668 147.07666 5048.867676 151.111923 1053.225952 153.09137 1747.051514 155.070175 1153.630127 159.11676 1218.126831 160.159714 990.843384 160.602325 987.972839 171.52742 1091.934692 173.081161 1915.193115 175.111862 1280.51709 181.064804 4879.183594 182.068466 2130.756348 197.118286 966.084412 201.077255 1002.238281 205.081573 9547.239258 209.074753 1087.362915 219.13916 1012.920471 221.117142 1405.41748 228.902435 960.542114 229.131073 935.873291 237.148514 5324.218262 255.159561 1195.022949 271.152863 1729.581909 273.107422 1750.055054 END IONS BEGIN IONS TITLE=CCMSLIB00016339662 PEPMASS=271.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C6:1 (delta mass:96.0573) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C12H22N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h4,7,9H,2-3,5-6,8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) INCHIAUX=HTIWPNIKXCTCOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339662 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339662 SCANS=1257 53.039078 1673.439575 53.8316 1582.749512 53.833736 2280.719971 54.748997 1513.556519 55.018299 6627.342773 55.054771 7769.55957 56.049927 3466.385254 59.048901 1445.629883 60.056053 213128.5 67.054573 9899.614258 68.631943 1435.07666 69.033806 2047.748169 69.070152 54188.101562 70.065399 258962.328125 71.049423 8124.382812 71.068726 1938.012573 72.077019 3298.996338 72.081017 94976.632812 74.024025 9528.214844 74.060295 6345.628418 79.05439 16574.294922 81.033737 3580.782959 81.607826 1555.233398 83.04924 7429.226074 84.044411 3838.692627 84.080917 20314.738281 86.096405 21613.390625 89.106812 1738.679199 96.080795 7574.443359 97.064827 1542677.75 98.05999 7199.74707 98.068085 30352.097656 102.054718 3006.08252 110.07106 6748.244629 112.075401 5569.999023 112.086929 159219.46875 113.070885 38109.453125 113.089844 2168.327637 114.05468 1810.365356 114.091118 10237.573242 114.102615 240453.984375 115.086639 80218.414062 115.105659 2760.092285 116.070602 198985.703125 117.074173 3545.244141 121.03923 2344.416016 126.091286 2261.850586 126.127953 1953.899658 127.085884 1654.79895 128.106918 2370.653564 129.065933 1630.886597 129.102295 10556.135742 130.086304 57606.632812 130.097427 113514.757812 131.128922 6412.987793 133.097168 9658.087891 136.076202 1860.156128 138.06665 3062.586426 139.09726 2402.368896 140.081985 15185.054688 141.065704 7769.376953 143.117722 2840.977051 150.12854 2796.27002 156.026794 2494.732422 156.07666 6943.189453 156.112854 2722.95166 157.108444 76302.929688 158.092514 1070818.5 159.076385 7378.987305 159.096481 25724.857422 166.123184 12466.026367 167.154343 10187.007812 168.138367 27275.113281 170.117599 1677.860229 172.107849 2673.170898 175.119034 2079909.25 176.12291 50758.121094 184.072052 32225.972656 193.133667 22573.519531 197.643387 2503.892578 207.08577 2503.956055 208.144424 13728.503906 210.160339 8965.046875 211.144196 85768.0625 212.128174 109744.554688 212.146423 3883.909912 213.130005 1918.934814 215.138397 2839.388428 227.186874 3953.93457 229.154465 6474.580078 236.139648 7792.961426 237.123856 1892.593994 248.092026 2667.666992 253.081116 12591.995117 253.165787 71995.78125 254.149734 180673.15625 255.152313 8075.449219 270.10968 256625.96875 271.112091 124874.757812 271.176239 2334033.5 272.112427 3549.555176 272.179596 116420.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016339663 PEPMASS=272.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C11:1 (delta mass:166.1368) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C14H25NO4/c1-2-3-4-5-6-7-8-9-10-13(17)15-12(11-16)14(18)19/h9-10,12,16H,2-8,11H2,1H3,(H,15,17)(H,18,19) INCHIAUX=ZZVJOCRMJYLZGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339663 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339663 SCANS=1258 77.270081 710.729858 77.270721 1530.233643 77.27137 1924.90686 77.272011 1555.800293 77.272659 724.295532 77.820618 1015.952087 77.821266 1710.464844 77.821915 2045.480225 77.822571 1821.897461 77.823219 1166.224609 79.052696 795.180237 79.05336 2406.980713 79.054031 5274.11084 79.054695 8300.361328 79.055367 8192.758789 79.05603 5099.570312 79.056694 2121.436768 79.057365 313.590698 81.067848 491.89624 81.068542 2728.224365 81.069237 9366.014648 81.069931 17519.431641 81.070618 25170.449219 81.071312 22185.314453 81.072006 13441.873047 81.072701 5382.341309 81.073387 1035.759277 81.074081 140.018311 83.083382 611.73291 83.084099 1376.706909 83.084816 4577.568848 83.085533 8988.989258 83.08625 13413.735352 83.086967 12518.873047 83.087685 7615.399902 83.088409 3009.349121 83.089127 372.60675 85.063835 1157.865479 85.064583 2498.040283 85.065323 3480.106445 85.066071 3405.550781 85.066811 2347.464355 85.067558 1069.62146 88.034157 822.015381 88.034935 1246.096436 88.035721 1796.498535 88.036507 1878.07251 88.037285 4302.600098 88.038071 14644.432617 88.038857 33194.285156 88.039635 53243.203125 88.040421 57853.375 88.041206 38966.515625 88.041992 19848.644531 88.04277 5314.694336 88.043556 1173.557129 88.044342 711.256897 93.067017 833.015686 93.067871 2795.602539 93.068726 9997.737305 93.069572 19732.191406 93.070427 29385.253906 93.071281 27099.787109 93.072128 16716.96875 93.072983 7130.28125 93.07383 1610.146118 93.074684 285.837982 95.082619 490.815094 95.083496 1367.175659 95.084381 5190.878906 95.085258 10504.010742 95.086136 15787.12793 95.087013 14526.536133 95.087898 8786.110352 95.088776 3454.617432 95.089653 522.328247 97.0616 111.59137 97.062508 1085.245117 97.063416 4235.704102 97.064323 8734.501953 97.065231 13329.117188 97.066139 13108.991211 97.067047 8461.938477 97.067955 3999.349609 97.068863 1033.771729 97.069763 850.499329 103.033318 791.866638 103.034309 1560.077515 103.035301 1949.756226 103.036293 1705.331055 103.037285 1003.107727 106.04184 1149.856445 106.042877 3498.304688 106.043915 7818.243164 106.044945 11110.402344 106.045982 13472.46875 106.04702 39562.304688 106.048058 137561.140625 106.049095 279934.03125 106.050125 429810.9375 106.051163 422221.21875 106.0522 269934.4375 106.053238 128023.210938 106.054268 35871.183594 106.055305 11650.62207 106.056343 9321.518555 106.057381 5717.068359 106.058418 2416.814697 106.059448 1172.446289 107.081985 654.079529 107.083031 4343.13623 107.084084 12953.076172 107.085136 22205.361328 107.086189 27830.189453 107.087234 20954.148438 107.088287 11981.291016 107.08934 3965.864014 107.090393 1124.942749 107.091446 319.713684 109.09745 245.929169 109.098526 1730.294189 109.099609 6435.508789 109.100693 11682.146484 109.101768 15913.592773 109.102852 12895.916992 109.103935 7517.513672 109.105011 2558.85498 109.106094 483.819031 111.077156 614.892273 111.078262 1965.269531 111.079376 3786.095703 111.08049 4985.449219 111.081596 4732.916992 111.08271 3224.725342 111.083817 1487.041138 112.487305 1496.418701 112.488434 2098.369629 112.489571 2271.123779 112.4907 1916.254761 112.491829 1181.451782 113.201324 982.716675 113.202469 1732.489258 113.203613 2016.213989 113.204758 1581.052856 113.205894 713.117188 120.06366 1197.28064 120.064903 2166.056885 120.066154 2485.915527 120.067398 1874.440674 120.068649 846.855835 121.097183 875.311768 121.098442 4334.154297 121.099709 10414.8125 121.100975 17007.917969 121.102234 18759.523438 121.1035 12805.938477 121.104767 6684.810059 121.106026 1845.740845 121.107292 350.650482 145.003006 839.910645 145.004669 1639.47168 145.006332 2068.340576 145.00798 1774.498901 145.009644 948.212158 149.121414 472.295593 149.123138 1118.568481 149.124863 1196.576782 149.126602 3950.034424 149.128326 15624.737305 149.130051 37247.570312 149.131775 60721.722656 149.133499 67597.945312 149.135239 46439.714844 149.136963 24419.365234 149.138687 7386.811035 149.140411 2326.429443 149.142136 1349.468384 149.143875 471.13913 167.136185 856.247864 167.138245 4134.659668 167.140289 9464.598633 167.142334 15196.586914 167.144394 15820.908203 167.146439 10256.615234 167.148483 4927.696289 167.150543 1214.956665 167.152588 221.883011 254.162689 949.36676 254.166534 4652.96582 254.17038 8802.43457 254.174225 12473.950195 254.17807 10686.969727 254.1819 6497.853516 254.185745 2699.85498 254.18959 731.707947 272.136383 807.772461 272.140656 1919.225708 272.144928 2920.690918 272.14917 3261.439453 272.153442 4572.225098 272.157684 2674.845459 272.161957 1321.24231 272.166199 604.294434 272.169983 1395.004028 272.174255 6388.495117 272.178528 17162.960938 272.18277 28855.945312 272.187042 33966.3125 272.191284 24230.886719 272.195557 13272.902344 272.199799 4127.271484 272.204071 1295.717651 272.208344 749.15094 281.85498 1034.055542 281.859467 1802.564209 281.863983 2133.288574 281.868469 1831.147949 281.872955 1118.421753 END IONS BEGIN IONS TITLE=CCMSLIB00016339664 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C10:2 (delta mass:150.1044) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC=CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C18H25NO/c1-2-3-4-5-6-7-11-14-18(20)19-16-15-17-12-9-8-10-13-17/h6-14H,2-5,15-16H2,1H3,(H,19,20) INCHIAUX=JDDRCLDJHAZTTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339664 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339664 SCANS=1259 53.039501 177504.984375 55.018726 270774.25 55.055099 504579.3125 55.109917 104721.960938 57.070953 114392.234375 63.957478 96093.203125 64.318916 116245.304688 67.055046 2327646.5 69.034195 455263.0625 69.070694 4221471.5 70.300606 97451.5 73.780273 108094.226562 79.054909 1716307.125 81.034164 2933157.0 81.070534 3726714.5 83.049751 1693273.625 83.086151 652775.0 91.054802 622118.5625 92.010406 122423.171875 93.070389 897703.8125 93.722076 108775.71875 95.049637 3912606.5 95.085793 271107.09375 103.054474 398584.65625 105.070244 26634572.0 107.085831 712822.6875 109.065079 1024541.75 109.101761 888322.125 120.081131 167350.734375 121.578934 107681.109375 122.096672 1491390.0 123.117119 1308455.0 130.065002 134813.03125 133.101135 1079338.875 148.075668 1280399.75 149.840088 114541.382812 151.111786 3690773.5 202.122833 166775.5625 272.200592 18221012.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339665 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1656) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339665 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339665 SCANS=1260 57.07016 11939.823242 67.054268 2134.113281 71.085663 9160.507812 71.661942 1438.725342 74.265709 1486.454346 76.078697 1400.18335 81.597664 1447.488281 85.101181 9885.516602 88.557541 1624.888916 90.054939 167428.640625 90.428947 1608.4552 90.496887 1432.776855 91.585365 1729.266846 95.085472 7680.251465 98.998909 1544.891235 104.070557 2358.070068 109.101051 3985.173828 110.639595 1659.885986 113.070824 41926.851562 119.648422 1541.233398 124.872688 1583.342285 137.068909 1745.293701 145.968277 1882.078125 161.461212 1681.444458 170.984756 1892.225952 171.677124 1683.780518 173.001816 2203.951904 187.015732 2761.482666 188.024078 11025.774414 208.013474 2415.480957 208.53717 2126.836914 214.003326 2950.2854 225.031158 2449.373291 230.248901 3484.922852 232.013962 11584.012695 250.026337 1763.261475 254.247757 11146.432617 271.318207 19248.398438 272.257751 26856.234375 272.320953 2766.739746 END IONS BEGIN IONS TITLE=CCMSLIB00016339666 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1659) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339666 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339666 SCANS=1261 55.543259 822.695984 57.070335 7804.412598 57.874153 795.959534 59.52808 951.323547 67.054245 1267.661377 69.070107 1429.576782 70.421768 1279.188965 71.085747 4553.544434 83.085419 1924.940796 85.101196 1742.471191 90.054909 121243.460938 91.058205 1871.505859 94.158318 971.924438 95.085289 7963.825684 97.101021 1236.030518 109.101349 4270.919922 123.116867 1179.380981 145.578278 1024.546021 195.138092 4672.134277 226.253021 28732.375 254.209518 1229.659302 254.247818 1575.815674 255.158813 2066.490479 272.257843 2207.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016339667 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1659) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339667 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339667 SCANS=1262 81.070015 4792.581055 83.085571 4114.67334 84.959785 2329.747803 85.101082 8328.376953 89.696999 1038.873413 90.05484 350559.03125 95.08532 15248.538086 96.121086 934.751953 96.69487 860.650635 97.06459 1089.852539 103.431099 1021.170288 109.101135 7718.308105 111.043816 2012.974243 111.118561 842.603027 123.116486 1829.000488 149.507294 1038.987549 167.106232 4513.958008 171.643585 1005.832397 174.899155 2153.788086 183.174255 6457.01123 192.910614 5933.286133 195.137283 1768.066528 210.921829 3915.212158 220.904663 1653.244019 229.303223 1002.398254 237.183273 1129.577759 248.900146 4056.515625 254.247665 1489.362061 255.158173 994.979248 255.195862 1248.05896 266.910797 1190.311523 272.223541 7842.015625 272.29541 1697.202637 END IONS BEGIN IONS TITLE=CCMSLIB00016339668 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.166) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339668 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339668 SCANS=1263 55.054787 1794.968384 57.070267 7860.462891 69.070442 1116.339966 70.065598 5013.90332 71.085976 4359.32666 72.081146 4689.153809 81.070129 4122.367188 81.603592 1140.322021 83.085762 4445.222168 84.080933 6114.948242 85.101517 1184.224976 86.096573 10669.264648 90.054955 135516.359375 91.059067 1073.533447 93.586555 1004.687683 95.085625 6322.233887 109.101463 4367.987793 120.080711 1273.615356 124.077141 955.94519 126.091415 1611.276123 129.102066 5029.37793 143.117737 2011.435547 181.909744 1067.757568 197.402664 1092.03479 224.850296 1079.15625 226.123734 2489.912842 226.145554 1430.814209 235.169098 1384.710693 249.022812 1173.707031 272.091187 4158.081055 272.124939 1285.355957 272.163605 7330.593262 272.224487 1126.286865 273.133148 1874.68335 273.165009 17691.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016339669 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1661) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339669 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339669 SCANS=1264 76.039871 25440.234375 79.054649 5117.02002 81.070396 39495.261719 82.073769 4424.693848 83.04969 2676.674316 83.086006 30013.119141 85.065308 2571.421387 85.101654 38717.625 86.105148 1514.915527 90.055405 747575.5625 91.053497 3989.402344 91.0588 27022.876953 93.070259 10336.895508 94.428314 1093.716553 95.04966 1476.870483 95.085899 66610.414062 96.089287 5185.725098 97.065193 6329.837891 97.101479 23980.736328 98.104576 1313.845947 99.080811 6357.638672 101.059898 1326.405029 105.070091 6122.42334 107.085823 10612.504883 109.027763 1399.270386 109.065231 4865.450684 109.101349 42311.578125 110.104698 4700.000977 111.080704 1992.918213 111.11702 6189.978027 113.09613 1382.402466 119.085556 12137.935547 120.08931 2106.2146 121.101326 13658.886719 122.104797 1373.352417 123.08062 4022.554443 123.116928 15819.587891 124.119896 1269.960083 125.096527 3992.326904 127.111855 1353.680542 131.085571 2007.440186 133.101242 13710.106445 134.104431 2669.536133 135.080704 2392.372314 135.116776 11194.922852 136.119812 1331.017822 137.096146 5789.885254 137.132217 4425.657227 139.111465 4379.775879 141.090652 1941.623413 141.127213 1218.911255 143.085388 1716.545776 145.101227 5122.788086 147.116684 9597.354492 148.12027 2181.758545 149.132706 2322.258789 151.11174 2240.956299 151.148117 4576.589355 153.127686 3958.895996 155.106323 1992.167236 157.101318 1487.522705 159.11702 3685.710205 161.131851 8169.986328 162.136154 1601.743164 163.147705 2455.19873 165.127304 1259.96167 169.123383 1239.308594 171.117065 2326.686035 173.096451 1218.204468 173.132431 2404.833008 175.110992 1348.973511 175.147858 1578.994141 177.164459 1702.061279 179.143234 1363.693237 183.174133 13328.046875 184.17778 2132.760742 185.132706 1611.576904 189.128036 1229.836426 189.164001 1932.313599 191.070221 1553.178345 191.177078 1641.467896 193.195023 1442.062744 197.18924 1287.234375 197.360718 1057.337769 201.163925 1354.434326 203.12674 2410.519287 203.143387 2465.016357 207.212067 1198.815918 212.201004 6305.656738 217.194901 15850.0625 218.197815 5990.801758 230.247589 22642.845703 231.251297 6666.745117 235.205353 9152.887695 236.209091 4255.112793 240.23175 46412.917969 241.235016 13592.085938 253.193695 1471.542603 254.248123 6679.671387 254.283005 2620.761719 255.173553 2046.284912 255.211594 1610.881226 271.201752 2000.581909 271.227783 4748.996582 271.274017 15987.164062 271.318237 16104.592773 272.172699 1097.766968 272.225281 13096.717773 272.294861 120223.070312 273.151062 10170.59082 273.185303 10825.249023 273.223816 15167.041992 273.253845 2153.4375 273.297943 24762.701172 274.180237 4157.854004 274.223206 1347.314453 274.272736 15239.884766 END IONS BEGIN IONS TITLE=CCMSLIB00016339670 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1661) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339670 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339670 SCANS=1265 56.171154 874.917908 57.070324 4518.058105 71.085724 2184.547119 79.733391 887.548767 85.101234 1939.606567 90.05497 69603.085938 95.085495 1695.319214 109.100616 1231.128296 124.087036 1775.009521 148.086182 1180.149658 158.022461 1252.992676 183.174622 1737.042847 184.888901 13231.510742 185.890335 1243.444336 223.619278 1086.459961 230.139664 6027.606934 263.413177 1009.860046 270.267548 1031.412598 272.147125 8853.384766 273.09317 2126.607178 273.167358 9164.654297 284.489532 1163.424438 END IONS BEGIN IONS TITLE=CCMSLIB00016339671 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1661) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339671 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339671 SCANS=1266 57.070282 6459.502441 58.45797 1006.286011 61.409245 923.393555 65.367722 981.348267 71.085724 4855.075684 85.100929 1859.688965 86.047081 902.308105 89.374252 1038.435059 90.054924 149495.828125 91.058212 1100.32959 95.085304 5986.384277 96.288406 1025.80957 109.101776 1713.469971 123.11599 1021.440552 183.175018 1025.53833 198.12645 1666.932739 210.126816 10976.089844 210.629059 2083.162354 214.544144 1113.595215 219.132935 2566.789062 230.138214 1478.940063 238.448303 1599.914185 250.691589 1264.960083 272.150543 3965.556396 272.220367 1604.013916 272.579437 1257.206909 273.166687 5004.211426 END IONS BEGIN IONS TITLE=CCMSLIB00016339672 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1661) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339672 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339672 SCANS=1267 53.008087 951.000061 57.070335 2248.890137 58.867371 799.554565 60.396084 1063.232422 67.054489 1199.268799 69.070259 1324.600708 70.042976 927.635803 71.085777 1379.025391 81.069954 2444.563477 83.08551 1089.109619 84.959908 985.177856 85.101242 1643.111084 87.915878 1030.849243 90.029266 1198.293457 90.054962 67616.757812 90.97654 1650.306885 93.070213 1016.144531 95.08551 6302.963867 109.101402 2068.347656 114.793816 933.094971 125.071251 1108.052124 132.386597 1217.850342 151.6259 1072.932739 154.324463 921.655884 155.955429 1080.899902 158.82106 1008.065796 234.247177 1104.85498 237.948227 1210.916748 255.21048 1155.883545 272.151123 1607.789062 273.166473 4318.543457 273.222229 1150.071533 END IONS BEGIN IONS TITLE=CCMSLIB00016339673 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1661) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339673 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339673 SCANS=1268 85.10125 2126.638672 90.054947 90602.742188 90.060577 3197.155273 91.087715 1395.401367 95.085365 2339.705322 105.521568 1281.235962 126.605225 1417.547119 176.581039 1302.175415 221.422729 1358.665527 237.184219 1449.304565 241.235458 9929.986328 269.723236 1491.004639 272.151123 5904.095703 272.279877 2090.091797 END IONS BEGIN IONS TITLE=CCMSLIB00016339674 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1661) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339674 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339674 SCANS=1269 79.054733 8643.054688 80.467728 1063.283569 81.066063 3349.193848 81.070427 62552.941406 82.074562 5425.195312 83.050285 2415.918457 83.086075 45207.714844 83.235077 1362.107544 84.090057 1524.596558 85.065262 31079.882812 85.101639 45409.054688 86.105423 2019.435913 89.060745 4640.838379 90.050201 89296.570312 90.055412 1621703.5 91.054047 7308.332031 91.058807 59454.292969 92.059761 2804.299561 93.070236 27041.853516 95.050568 5245.915039 95.08046 6032.813965 95.085922 116015.65625 96.089317 12291.013672 96.157936 1187.342529 97.060463 1564.596924 97.066208 4987.87793 97.101486 27808.8125 98.10553 1669.210815 99.04528 2178.819092 99.081383 4284.337891 101.060684 2300.544922 105.070175 23265.179688 107.0858 40304.300781 108.09008 1462.130371 109.065971 1525.471313 109.094704 4148.827637 109.10141 66505.46875 110.105965 5971.614258 111.081909 10869.588867 111.118317 11057.354492 113.060219 11869.994141 113.097008 1693.577271 115.076965 8241.765625 117.071098 2915.188232 119.085648 23632.384766 121.06601 2417.592529 121.101341 24809.748047 122.105667 2253.838135 123.082108 4965.986328 123.116814 20715.941406 124.081726 1212.116821 124.121101 1325.424561 125.096169 8632.280273 127.040588 2700.612305 127.112625 4041.440186 129.056183 5804.251953 131.085617 12406.18457 133.087341 2547.839355 133.091003 1884.300049 133.101212 29077.710938 134.105789 2083.883545 135.08252 2018.038818 135.116867 20390.371094 136.121368 1837.045776 137.09787 5349.418457 137.134171 6790.934082 139.112991 2567.735352 139.238892 1303.689575 141.056396 12929.956055 142.059418 2808.0271 143.070236 9966.820312 143.087189 5792.865723 145.101105 33098.929688 146.10527 1789.167358 147.116714 43229.402344 148.121918 1588.077759 149.098145 1896.203735 149.134399 24338.347656 150.103317 1695.550415 151.113708 5041.142578 151.150162 2146.001953 153.12915 1769.365845 155.087372 1496.946777 157.101166 8379.706055 159.104477 3718.241699 159.116714 68659.40625 160.120728 3007.29541 161.132309 45575.132812 163.112854 2521.83667 163.150589 8391.293945 164.095474 1288.036743 165.129944 5222.098633 165.165985 6021.146484 171.119171 5874.12207 173.118973 2715.445312 173.132431 26110.75 174.136902 1938.409668 175.114182 2233.857666 175.147903 66335.351562 176.153748 4799.462891 177.114792 1294.712524 177.129807 5129.782227 179.144547 2093.813477 183.174149 28688.072266 184.179169 3938.297119 185.132599 12225.930664 186.140778 1618.307129 187.147827 12151.147461 188.11795 1351.876465 189.166565 6408.201172 191.145096 2303.997803 191.181381 1986.909668 193.197418 1387.885132 199.147964 41629.714844 200.153809 2264.304199 203.145447 1386.414551 211.207932 1434.196899 213.166992 13761.574219 214.171402 1393.288452 215.147232 1616.508789 215.179245 12676.222656 217.161575 1959.705444 217.19838 7012.702637 218.199432 2714.268555 219.213654 1339.287476 225.224518 5718.019043 226.226868 1631.769531 227.18187 2555.094971 229.198303 7576.474121 229.772873 1323.015503 231.17627 1683.147705 235.208206 2196.931152 240.235718 5547.970215 245.228867 2293.918701 253.148849 2054.527344 253.218994 1465.871826 254.250793 1684.756104 255.154037 2564.772217 255.172546 15009.495117 255.181137 15499.366211 255.210342 130508.304688 256.218079 10660.301758 271.180145 1974.396484 271.20871 9551.942383 271.250458 1768.748779 271.283875 2703.350586 271.322876 2276.010498 272.226013 35740.339844 272.262024 15803.085938 273.101379 1652.204468 273.160004 5420.899414 273.189789 39798.640625 273.225708 146707.796875 273.26123 4717.802246 274.194946 5839.594727 274.228882 20426.847656 274.276215 3574.115723 293.071228 1474.747437 END IONS BEGIN IONS TITLE=CCMSLIB00016339675 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1662) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339675 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339675 SCANS=1270 50.090504 18497.228516 55.054955 105236.242188 57.067863 37148.96875 57.070591 881171.0 58.073868 28290.960938 58.934372 20220.460938 62.060741 114881.546875 62.80175 19866.126953 67.054871 161286.03125 69.070412 47350.460938 69.318596 83602.09375 69.322525 113515.09375 71.086121 406352.5625 72.089317 20061.824219 76.024323 18925.578125 79.054726 19402.398438 81.070183 190070.265625 83.086014 119627.65625 84.923157 17748.03125 85.10154 217122.546875 85.506622 17571.033203 90.055336 7588654.0 91.053169 34703.5625 91.058617 216362.9375 95.08596 428742.84375 96.575562 72304.070312 97.101494 86345.015625 109.101555 221679.8125 118.136475 17146.96875 123.116707 26063.048828 133.101868 21306.458984 145.101288 19302.992188 183.174469 81942.421875 271.168488 21965.212891 271.22583 37947.691406 272.221771 292794.0 272.294006 545719.6875 273.224609 32890.3125 273.297882 98703.523438 END IONS BEGIN IONS TITLE=CCMSLIB00016339676 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1662) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339676 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339676 SCANS=1271 54.022343 578196.625 55.052299 824239.75 55.054607 6437589.5 57.07032 91168760.0 67.054474 15859068.0 69.07016 3596304.5 69.798309 618955.625 71.08577 59145412.0 81.069984 21739396.0 83.085526 18033470.0 85.064667 1462553.25 85.095993 1296055.875 85.101204 45216340.0 90.054924 1696484480.0 91.052368 2193478.0 91.058205 18279116.0 95.085426 68524056.0 96.088684 907519.5 97.100922 7650525.0 109.101135 36539948.0 110.104782 1113409.375 123.116936 11207327.0 158.203735 615521.1875 165.164108 1617130.625 183.174347 23584916.0 254.210648 1243784.875 272.221588 22693426.0 273.227112 1091717.875 END IONS BEGIN IONS TITLE=CCMSLIB00016339677 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1662) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339677 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339677 SCANS=1272 53.708454 9154.264648 55.01862 13754.645508 55.054878 68867.320312 57.070591 535954.1875 58.07394 15923.413086 62.060787 101506.664062 67.054741 123022.507812 69.070526 62974.375 69.474602 79304.375 71.086143 249357.828125 80.978745 10338.769531 81.070351 118247.914062 83.08596 63590.59375 84.160042 10366.611328 85.065285 14106.584961 85.101608 87955.078125 90.055344 3574829.0 91.053825 13872.332031 91.058693 91407.0 93.070381 13781.380859 95.085915 212077.46875 96.572426 15163.901367 97.101555 22174.609375 98.79496 9277.890625 105.070297 11498.887695 109.101379 108588.265625 111.117096 11431.951172 115.052124 8963.541016 119.085701 15398.941406 120.802536 9329.051758 123.116592 15104.108398 129.070404 11226.330078 131.0858 12680.097656 134.868958 8574.151367 135.11705 19063.085938 143.085037 10160.594727 145.101654 12912.277344 151.652344 11175.886719 157.122986 11123.216797 183.17392 48430.398438 191.134521 9581.989258 235.205399 15674.962891 254.284225 14822.151367 271.168671 14513.27832 271.226471 45820.683594 272.222076 136528.3125 272.29425 705889.125 273.185516 13280.374023 273.222443 24044.947266 273.298065 119800.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016339678 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1662) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339678 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339678 SCANS=1273 50.576988 4563.033203 55.054871 36118.734375 57.034122 11950.546875 57.070541 238128.734375 58.073997 5535.721191 62.060711 4797.527832 67.054749 76455.4375 68.276939 4634.566406 69.070389 59123.414062 69.582298 4765.773926 69.698341 5205.940918 69.70092 16587.589844 69.704941 35896.816406 71.04969 20990.980469 71.086075 113364.90625 72.089325 6259.589844 79.054947 10590.996094 81.070305 92089.421875 83.081848 5869.648926 83.085884 52381.605469 85.065125 20091.236328 85.101601 60021.121094 89.842461 5697.030273 90.055267 1636194.875 91.053993 21026.998047 91.058716 49662.382812 93.07019 25701.804688 95.085854 142019.375 96.089073 7018.339844 97.064888 6445.154785 97.101471 42315.925781 99.080559 12463.197266 105.033592 27385.007812 105.070229 12752.537109 107.085579 12434.496094 109.101189 78489.695312 111.117058 9903.447266 112.273262 4836.021973 117.069527 6056.473633 119.085533 21401.076172 121.101227 9060.477539 122.247711 5072.041504 123.117012 26096.675781 129.069901 5698.208496 131.085831 9644.472656 133.100769 21477.464844 135.117065 9546.488281 137.095383 5793.833496 145.101578 8701.089844 147.116287 21975.1875 149.132462 6709.711914 159.116241 6321.674316 159.911072 5060.546875 161.132401 5635.799316 183.174225 33426.589844 217.194077 7768.612305 225.22023 6619.932617 253.216751 8781.286133 270.314758 166885.953125 271.059113 74520.085938 271.203247 7706.520996 271.226685 58749.675781 271.318359 60730.6875 272.143188 27164.90625 272.222717 79120.890625 272.293762 38208.363281 273.220764 11021.766602 273.299133 5620.588379 274.274719 9837.926758 END IONS BEGIN IONS TITLE=CCMSLIB00016339679 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1663) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339679 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339679 SCANS=1274 55.054977 34671.773438 57.070621 210253.203125 58.074039 7987.739746 60.045147 7058.560547 62.060699 28141.603516 67.054916 53726.660156 67.863388 3054.123291 69.070602 29955.121094 70.065727 4364.291992 71.049698 6709.856934 71.086143 104072.390625 71.907967 3090.252686 72.04512 7342.300293 72.089546 4910.521484 74.060966 4020.276367 79.05481 21091.691406 81.034119 5378.205566 81.070404 62362.808594 83.049507 3591.362061 83.086006 30406.201172 84.044846 4114.375977 85.028923 6558.608398 85.06514 4371.347168 85.101624 45411.332031 86.097122 5668.848145 89.060272 4351.986328 90.055397 1457494.375 91.055237 6434.330566 91.059135 39900.449219 93.070236 24035.732422 95.049599 4382.572754 95.085991 87560.46875 96.089165 4767.158203 96.573006 12757.595703 96.57843 3663.476807 97.101418 14617.402344 98.407158 3228.122559 99.190514 3503.220703 103.917908 3053.990723 105.070183 16312.286133 107.085716 6188.444336 109.101273 41894.886719 117.070312 12482.744141 119.08567 7989.200195 121.028366 37108.089844 121.06485 13536.009766 121.101593 4578.803223 122.059669 3527.422119 123.044022 3551.073242 123.116982 15190.927734 129.069839 7981.116699 131.08551 7380.318359 133.100662 5507.8125 140.268921 4383.324707 141.069595 6049.80957 143.08548 7801.166016 145.10112 6805.610352 150.055435 4323.484863 157.101028 6705.753418 159.117081 5433.048828 167.034012 13023.74707 167.085449 4092.783447 169.100189 4028.058594 171.11676 8109.61084 174.97139 3213.242676 178.049316 3445.256348 179.034103 3074.883301 183.174866 22854.291016 197.045212 8083.896484 212.238724 4267.637695 244.261917 22792.269531 254.210693 3489.787354 255.176132 6088.54248 255.209183 3512.029297 263.212311 3896.990234 271.168915 19974.154297 271.204376 7417.136719 271.229828 4518.186523 272.222137 56237.960938 272.258453 60090.511719 272.294678 103229.039062 273.187439 25905.414062 273.222809 15892.219727 273.256042 15428.234375 273.298767 13813.15332 274.091187 15607.661133 274.273682 6808.368652 END IONS BEGIN IONS TITLE=CCMSLIB00016339680 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1663) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339680 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339680 SCANS=1275 52.77301 1104.381714 53.02071 844.138245 57.0704 7564.503906 59.619831 913.730347 62.264015 862.465576 63.865261 826.693787 66.957657 974.44928 70.696335 837.648865 71.085823 2058.926025 83.085426 1430.302246 85.05719 919.919495 85.101204 1901.477173 86.059822 4479.253906 90.054916 105540.539062 90.976379 2049.178467 95.085197 4395.752441 97.101036 1237.197266 100.075661 9756.166992 109.101181 2350.283203 123.116806 1093.598267 151.875641 947.473328 195.137436 2037.828735 237.184036 1232.470581 254.247574 77019.929688 255.158447 1498.373291 255.250916 6483.927734 272.148468 1207.497314 272.257935 25313.634766 273.166748 4038.05542 273.25946 1913.569214 END IONS BEGIN IONS TITLE=CCMSLIB00016339681 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1663) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339681 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339681 SCANS=1276 50.345058 737.434998 57.070381 5726.757324 60.593597 775.711731 61.390076 776.026123 71.085869 3789.486572 76.673462 1000.585205 81.457718 1044.200684 83.085388 2002.030151 84.959702 2291.09668 85.101242 4491.301758 90.054916 124629.75 91.058372 2186.088135 95.085449 5924.999512 109.101212 1503.445068 113.690201 1016.335144 127.743088 1027.795166 130.635971 970.409363 175.20105 1123.434082 183.174438 1755.678345 192.910065 4547.91748 203.308823 1115.13855 208.955658 2196.413086 220.905823 1081.952637 248.898499 1651.027344 266.911957 1947.236938 END IONS BEGIN IONS TITLE=CCMSLIB00016339682 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1663) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339682 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339682 SCANS=1277 57.070286 9067.632812 65.417984 871.713135 71.08564 4689.588379 80.45369 878.120605 83.085556 1180.574463 84.959755 7318.716797 85.101173 4584.14502 90.054924 169140.484375 91.058052 2085.830078 95.085403 5703.925781 98.004128 870.339111 98.390869 888.747498 109.101105 3818.970459 112.29567 859.637512 192.909637 7355.389648 208.955063 1327.661499 210.922806 3098.894531 220.904175 1320.404297 238.914764 1830.312744 248.899673 2383.847412 254.686646 970.839233 272.222015 2001.308594 END IONS BEGIN IONS TITLE=CCMSLIB00016339683 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1663) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339683 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339683 SCANS=1278 50.880959 706.144043 51.698338 769.128418 55.019226 878.067444 57.070389 1623.202393 62.066444 823.648071 62.796318 903.61554 63.104198 902.447327 67.054512 879.982239 67.743202 986.349792 68.4804 827.249023 83.085815 1214.915283 85.101219 1683.083618 86.180504 919.292908 90.05497 49939.117188 90.060699 1734.280029 90.807419 1029.044678 90.976753 2384.689209 95.085373 1803.09436 96.722038 917.806274 99.796173 998.288818 114.541496 1110.103516 137.853058 1059.781982 164.375122 1038.064453 195.137878 1333.805176 273.16571 3448.362549 END IONS BEGIN IONS TITLE=CCMSLIB00016339684 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1663) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339684 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339684 SCANS=1279 81.056458 1463.395386 90.054855 77294.625 95.085556 1723.385986 107.152336 1217.239746 109.10125 2494.076416 178.758896 1274.798218 195.137604 14092.886719 254.247345 3233.833496 255.158401 3305.236328 259.313782 1684.798462 272.293365 5954.054199 290.5242 1370.263184 290.674744 1539.305908 END IONS BEGIN IONS TITLE=CCMSLIB00016339685 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1663) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339685 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339685 SCANS=1280 54.751183 809.255005 55.054787 1090.390503 57.070332 7803.148926 66.443893 1062.495483 67.054573 1346.323486 70.065468 1807.820801 71.085945 4705.388184 72.081192 5218.293457 72.505966 950.344543 79.850082 1081.21875 81.069931 2098.336914 81.522224 1027.620605 83.085304 1056.094971 84.080818 5639.335449 84.959869 1337.103027 85.100975 1550.719238 86.09642 12112.405273 90.054916 150085.78125 94.064835 925.763428 95.085495 7028.958008 105.412872 867.682129 107.625717 847.62146 109.101349 2561.189209 120.080978 2547.273682 129.102509 4865.310059 136.075546 1040.846313 143.117905 4158.30127 144.101547 1112.141724 148.584793 1123.359253 183.173904 1920.275269 192.910919 1490.706177 192.964279 1001.687988 231.044403 1300.191284 234.538376 1130.984131 266.911041 1555.927368 271.165009 41836.359375 272.091797 15980.09082 272.12738 7417.041016 272.167145 24343.542969 273.094727 2439.580811 273.124023 7549.063477 273.154694 1002.465454 280.637604 1105.378296 END IONS BEGIN IONS TITLE=CCMSLIB00016339686 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339686 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339686 SCANS=1281 55.054768 2443.645752 57.070312 32934.359375 66.397415 881.551208 67.054581 2402.885498 69.069923 1333.339111 71.085732 18713.822266 71.693153 1048.708252 71.697029 917.156494 73.065102 4276.91748 81.069756 6690.110352 83.085579 6570.534668 84.959671 8109.66748 85.101227 14636.293945 90.054916 546876.0625 91.052666 1037.743774 91.057945 7871.560059 95.085442 22441.490234 96.12104 1264.489502 97.100861 1328.323364 109.028412 1247.688477 109.101189 14279.717773 123.117043 1847.208008 145.57135 1136.137451 154.509811 1075.352295 183.174454 6162.601074 192.910782 5513.480957 210.921127 2656.200195 211.928635 1076.494995 220.906082 4311.568359 238.916092 2032.367188 248.900192 4234.818359 266.910339 2493.289795 271.153717 2364.400146 272.221771 6640.79541 END IONS BEGIN IONS TITLE=CCMSLIB00016339687 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339687 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339687 SCANS=1282 74.25322 0.0 74.25383 0.0 74.254433 0.0 79.049942 0.0 79.050606 0.0 79.051277 0.0 79.054604 5315.775879 79.058655 0.0 79.059319 0.0 79.059982 0.0 81.06366 0.0 81.064354 0.0 81.065041 0.0 81.07058 55975.4375 81.075371 0.0 81.076057 0.0 81.076752 0.0 82.069077 0.0 82.069786 0.0 82.070488 0.0 82.074013 4371.039551 82.077538 0.0 82.078239 0.0 82.078949 0.0 83.044548 0.0 83.045265 0.0 83.045982 0.0 83.049568 2619.179688 83.053162 0.0 83.053879 0.0 83.054596 0.0 83.077576 0.0 83.078293 0.0 83.07901 0.0 83.081169 2245.821777 83.086182 46941.128906 83.091934 0.0 83.092651 0.0 83.093376 0.0 84.08429 0.0 84.085022 0.0 84.085754 0.0 84.089409 2905.941162 84.093063 0.0 84.093796 0.0 84.094528 0.0 85.024582 0.0 85.025322 0.0 85.02607 0.0 85.029045 1469.540649 85.032013 0.0 85.032761 0.0 85.033501 0.0 85.05954 0.0 85.060287 0.0 85.061028 0.0 85.065491 12792.181641 85.069214 0.0 85.069962 0.0 85.070702 0.0 85.071449 0.0 85.093781 0.0 85.094528 0.0 85.095268 0.0 85.101974 73984.515625 85.107925 0.0 85.108673 0.0 85.109413 0.0 86.099579 0.0 86.100342 0.0 86.101097 0.0 86.104889 2856.412354 86.108673 0.0 86.109428 0.0 86.110184 0.0 87.038528 0.0 87.039299 0.0 87.04007 0.0 87.044693 6765.669922 87.048546 0.0 87.049316 0.0 87.050087 0.0 90.044998 0.0 90.045807 0.0 90.046616 0.0 90.047424 0.0 90.055534 1277882.125 90.063622 0.0 90.06443 0.0 90.065239 0.0 90.066055 0.0 90.066864 0.0 90.067673 0.0 90.068481 0.0 90.069298 0.0 90.070107 0.0 90.070915 0.0 90.071724 0.0 90.07254 0.0 90.073349 0.0 90.074158 0.0 90.074974 0.0 90.075783 0.0 90.076591 0.0 90.0774 0.0 90.078217 0.0 90.079025 0.0 90.079834 0.0 90.08065 0.0 90.081459 0.0 90.08226 0.0 90.083076 0.0 90.083885 0.0 90.084694 0.0 91.047737 0.0 91.048561 0.0 91.049385 0.0 91.053505 5439.513184 91.058426 44278.121094 91.065041 0.0 91.065865 0.0 91.066689 0.0 92.053932 0.0 92.054771 0.0 92.055611 0.0 92.059799 1488.823486 92.063126 0.0 92.063965 0.0 92.064804 0.0 93.063263 0.0 93.064117 0.0 93.064964 0.0 93.070076 16725.359375 93.07605 0.0 93.076904 0.0 93.077751 0.0 94.06768 0.0 94.068542 0.0 94.069412 0.0 94.072868 1247.630493 94.076324 0.0 94.077194 0.0 94.078056 0.0 95.043587 0.0 95.044464 0.0 95.045341 0.0 95.049736 4485.816895 95.054153 0.0 95.055031 0.0 95.055916 0.0 95.076134 0.0 95.077011 0.0 95.077896 0.0 95.085808 133094.078125 95.093788 0.0 95.094666 0.0 95.095543 0.0 96.082176 0.0 96.083069 0.0 96.083969 0.0 96.089325 12801.37207 96.094536 0.0 96.095436 0.0 96.096329 0.0 97.057793 0.0 97.058701 0.0 97.059601 0.0 97.065048 8933.938477 97.070679 0.0 97.071587 0.0 97.072487 0.0 97.094269 0.0 97.095177 0.0 97.096085 0.0 97.101524 25408.996094 97.106834 0.0 97.107742 0.0 97.10865 0.0 98.099205 0.0 98.100128 0.0 98.101051 0.0 98.104736 1151.543213 98.108421 0.0 98.109344 0.0 98.110268 0.0 99.03672 0.0 99.037651 0.0 99.038589 0.0 99.044197 15829.753906 99.049744 0.0 99.050674 0.0 99.051613 0.0 99.074059 0.0 99.074989 0.0 99.075928 0.0 99.080605 8358.973633 99.086273 0.0 99.087212 0.0 99.08815 0.0 99.110603 0.0 99.111542 0.0 99.11248 0.0 99.117157 5035.030762 99.121834 0.0 99.122765 0.0 99.123703 0.0 100.041794 0.0 100.042747 0.0 100.043694 0.0 100.048439 1445.229248 100.052238 0.0 100.053185 0.0 100.054138 0.0 100.068375 0.0 100.069328 0.0 100.070274 0.0 100.075974 7488.039551 100.080719 0.0 100.081665 0.0 100.082619 0.0 101.05455 0.0 101.055519 0.0 101.05648 0.0 101.060333 1543.703613 101.064171 0.0 101.065132 0.0 101.066101 0.0 104.043739 0.0 104.044746 0.0 104.045753 0.0 104.049782 1476.414795 104.053802 0.0 104.05481 0.0 104.055817 0.0 105.027107 0.0 105.02813 0.0 105.029152 0.0 105.034256 2071.937256 105.038345 0.0 105.039368 0.0 105.04039 0.0 105.061836 0.0 105.062859 0.0 105.063873 0.0 105.070007 10667.262695 105.076126 0.0 105.077148 0.0 105.078171 0.0 106.066956 0.0 106.067993 0.0 106.069023 0.0 106.073174 1257.483887 106.077431 0.0 106.078468 0.0 106.079506 0.0 107.077232 0.0 107.078278 0.0 107.07933 0.0 107.08564 16756.65625 107.091812 0.0 107.092865 0.0 107.093918 0.0 109.056892 0.0 109.057968 0.0 109.059052 0.0 109.065536 7266.612793 109.070992 0.0 109.072075 0.0 109.073151 0.0 109.089363 0.0 109.090439 0.0 109.091522 0.0 109.10125 104883.078125 109.107681 1539.093384 109.113174 0.0 109.114258 0.0 109.115341 0.0 110.096016 0.0 110.097107 0.0 110.098206 0.0 110.104782 11826.649414 110.111259 0.0 110.11235 0.0 110.113449 0.0 111.036583 0.0 111.037689 0.0 111.038795 0.0 111.04435 1771.55127 111.048874 0.0 111.049988 0.0 111.051094 0.0 111.072189 0.0 111.073303 0.0 111.074409 0.0 111.081078 8398.570312 111.08654 0.0 111.087646 0.0 111.08876 0.0 111.108749 0.0 111.109863 0.0 111.110977 0.0 111.116531 4891.516113 111.12207 0.0 111.123184 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121.109634 0.0 121.110901 0.0 122.096672 0.0 122.097954 0.0 122.099228 0.0 122.104347 2082.280518 122.110741 0.0 122.112022 0.0 122.113304 0.0 123.071205 0.0 123.072502 0.0 123.073792 0.0 123.080269 4813.226562 123.08683 0.0 123.08812 0.0 123.089417 0.0 123.106262 0.0 123.107552 0.0 123.108849 0.0 123.116623 25034.3125 123.12561 0.0 123.126907 0.0 123.128197 0.0 124.111206 0.0 124.112518 0.0 124.113831 0.0 124.120384 1767.301392 124.125626 0.0 124.126938 0.0 124.12825 0.0 125.05162 0.0 125.052948 0.0 125.054276 0.0 125.059578 1769.693726 125.064888 0.0 125.066216 0.0 125.067543 0.0 125.08744 0.0 125.088768 0.0 125.090096 0.0 125.096733 2144.192139 125.102028 0.0 125.103355 0.0 125.104683 0.0 127.101974 0.0 127.103333 0.0 127.104691 0.0 127.111488 2648.357422 127.118271 0.0 127.119637 0.0 127.120995 0.0 129.059799 0.0 129.061188 0.0 129.062592 0.0 129.069534 2877.959473 129.076035 0.0 129.077423 0.0 129.078812 0.0 131.074158 0.0 131.075577 0.0 131.076996 0.0 131.085541 10547.328125 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272.347046 0.0 272.351288 0.0 273.111786 0.0 273.116058 0.0 273.120331 0.0 273.124634 0.0 273.141754 17442.460938 273.184998 28837.238281 273.202148 0.0 273.206421 0.0 273.223572 17142.117188 273.253052 0.0 273.257324 0.0 273.261597 0.0 273.2659 0.0 273.270172 0.0 273.274475 0.0 273.295898 9064.492188 273.322113 2017.788574 273.343536 0.0 273.347839 0.0 273.352112 0.0 274.121094 0.0 274.125397 0.0 274.1297 0.0 274.151215 2569.191406 274.181366 8464.207031 274.202881 0.0 274.224426 1983.276245 274.250275 8679.00293 274.276398 12361.889648 274.297943 0.0 274.302277 0.0 274.30658 0.0 274.310883 0.0 297.975769 0.0 297.980652 0.0 297.985535 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339688 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339688 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339688 SCANS=1283 52.856808 999.291138 55.05471 6572.87793 56.965149 1209.044434 57.070332 115707.914062 58.073692 1399.26709 61.701939 981.159119 62.060467 2027.959351 67.054543 20288.279297 69.070267 6998.775879 71.085793 65606.3125 72.08902 1535.808594 73.712173 1089.540039 76.366081 1129.016357 79.84565 1068.527832 81.070007 25960.148438 83.08567 19365.955078 83.590279 1154.771973 84.959824 16418.025391 85.101227 51081.667969 90.054955 1802024.25 90.976585 10499.331055 91.052483 2944.54541 91.058182 24346.398438 95.079422 2550.247803 95.085487 76474.859375 96.088844 2270.116699 97.10112 11261.804688 99.116615 1781.708374 102.970299 1594.231934 109.101158 49429.597656 114.127762 1299.822021 123.116669 13254.173828 127.03878 2040.204712 165.163788 2097.626709 174.900345 6686.319336 183.174225 25308.824219 192.910751 18036.542969 203.93457 2430.908691 208.669434 1282.982788 208.925919 1390.494141 208.954773 1967.312378 210.92131 8810.236328 212.940048 1533.806396 217.932175 2042.432129 220.905151 8635.266602 226.937347 2009.299072 237.518616 1266.889893 238.916153 6132.282715 248.899338 11979.770508 248.940872 1296.556763 266.910919 6824.867676 272.222076 23575.078125 272.295563 11158.863281 273.137939 1609.376221 284.800842 1575.744385 END IONS BEGIN IONS TITLE=CCMSLIB00016339689 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339689 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339689 SCANS=1284 50.262848 11451.996094 53.257542 13533.731445 55.055012 64215.65625 56.804142 12010.955078 57.070621 605898.75 62.060783 53256.445312 67.054878 128236.421875 68.874084 14472.246094 69.070526 22164.880859 69.457466 90466.21875 71.086166 236922.859375 71.246643 14995.652344 73.028893 15043.173828 74.781723 13741.508789 81.070534 117143.351562 83.086166 74133.828125 85.101646 164043.15625 90.055397 5426045.0 91.058701 169789.46875 95.085823 267727.59375 95.091522 19831.023438 96.575615 23938.458984 97.101234 26128.910156 107.086098 14724.916016 109.101318 132685.21875 112.817604 16454.869141 121.028473 14351.351562 144.275604 13311.50293 151.038467 13030.1875 183.174744 68163.507812 184.177872 12877.519531 272.221954 192982.921875 272.294342 377261.625 273.16626 18168.515625 273.225647 21015.212891 273.298584 57298.242188 END IONS BEGIN IONS TITLE=CCMSLIB00016339690 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339690 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339690 SCANS=1285 50.275532 855.136841 50.423767 740.84259 57.070347 5203.060547 57.105598 741.682129 61.063431 926.480469 66.900528 857.578247 71.08593 1859.897217 80.288612 1094.991943 85.101288 1653.25647 87.043839 929.25647 90.054901 88393.601562 90.976585 1591.04541 91.058121 1158.219482 95.085403 2336.808838 109.100906 1906.732788 114.459892 952.619507 119.770393 1019.483704 192.910614 3730.460693 208.954987 1517.861328 219.397537 1060.790039 248.901123 1366.764526 254.246384 1496.103638 273.166565 3983.131104 288.427246 1147.465454 END IONS BEGIN IONS TITLE=CCMSLIB00016339691 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339691 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339691 SCANS=1286 55.018726 3604.964111 55.055008 23354.240234 57.03447 6323.584961 57.070602 174648.8125 57.073444 5991.506348 58.065884 4463.144043 58.074051 5163.42334 60.045135 6209.257324 62.060768 52946.453125 67.054855 39420.664062 69.034172 3816.696777 69.07048 26747.955078 71.04985 6885.619629 71.086121 82307.617188 72.089279 3619.256836 73.029144 5198.720215 78.679878 2509.543701 79.054733 15604.203125 81.033913 2852.062256 81.070374 50394.9375 83.08593 19392.501953 85.06559 3132.161621 85.101753 45953.363281 90.055382 1085924.375 91.053795 6119.126953 91.059151 33222.382812 93.070099 14809.328125 95.049583 5579.303711 95.08596 84348.726562 96.045273 3271.688965 96.089363 3930.219971 97.064819 3057.427002 97.101593 14988.349609 99.081169 3173.925781 99.313179 2978.902344 100.84758 3057.04126 103.039116 3760.101562 105.070465 4461.974609 107.085442 4068.999023 108.044487 3272.722168 109.101456 41409.359375 110.060661 3100.372559 111.116791 4660.350586 115.947563 2880.869141 117.069901 2907.886963 119.085777 3967.71875 121.028687 48404.320312 121.101196 3505.203369 123.04425 4654.722656 123.117142 6659.202148 123.434258 2506.686279 124.038918 2875.59375 129.069595 3150.514893 131.085693 5886.684082 133.101288 5821.632812 135.117233 10302.161133 136.039703 3754.487793 143.085587 4472.055176 145.100464 3426.998779 151.038742 5955.676758 154.04921 3130.169434 155.973907 4037.346436 157.101181 3412.286865 161.132294 2798.831299 167.033966 12857.178711 171.116669 3846.769531 178.049881 3235.153076 179.033081 11762.772461 183.1745 13848.71875 196.061462 5726.92041 197.043945 11242.325195 214.070847 4898.07959 215.05397 2809.205322 217.195068 4802.076172 235.205917 3852.036133 254.246613 3892.95874 254.283661 11792.998047 270.31424 13698.709961 271.16684 10904.073242 271.227539 11950.911133 271.317444 3547.998535 272.173645 3871.106201 272.222717 40453.292969 272.294342 337612.9375 273.16748 18249.990234 273.222656 6547.780273 273.297791 54220.886719 274.091522 24301.910156 274.118073 3026.353271 274.275055 21969.669922 274.301208 3798.87915 275.252563 2935.31543 END IONS BEGIN IONS TITLE=CCMSLIB00016339692 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339692 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339692 SCANS=1287 75.697273 1218.43042 79.055473 2008.160645 81.070511 21934.103516 83.050034 1522.762329 83.086914 17306.302734 85.065781 2409.945068 85.10257 16551.302734 90.055458 272869.75 90.585571 919.574036 91.054367 2453.663086 91.059731 10671.28125 92.059242 1349.840454 93.071213 5446.219238 95.050102 1725.423462 95.08593 43586.050781 96.09021 4355.369141 97.066414 4432.359863 97.101738 8745.126953 99.045006 1185.283203 99.081856 6301.874023 104.071312 2013.064331 105.071487 4340.273438 107.08709 12944.264648 108.090088 1491.01709 109.065781 2378.154053 109.101425 29556.958984 110.105736 4077.706543 111.081726 4207.630859 111.118263 4846.64209 113.097549 4100.14209 118.087379 2198.401123 119.087257 8621.514648 121.101555 9368.776367 123.081558 1695.131104 123.118507 9324.586914 124.121872 1162.288696 125.060722 1048.398315 125.097641 5063.010742 129.070999 1391.839722 131.087036 4339.977539 133.103104 7876.41748 135.082123 4375.729004 135.118713 6542.358398 137.097321 1769.692871 137.133896 3964.933838 145.102966 4637.146973 147.082977 1818.912231 147.116638 8114.233398 148.121536 1156.343018 149.097397 2324.636963 149.134659 4817.096191 149.435822 1078.797852 151.113281 2421.682861 151.149582 1508.005859 153.092377 1492.056152 153.128906 1556.229004 155.087616 1918.89978 156.176544 2486.420654 157.103271 4776.684082 159.082153 1556.398315 159.119186 5179.869629 161.097061 1990.839844 161.134567 4606.861328 162.137665 1317.494141 163.112839 1175.759155 163.149704 1421.383545 165.165359 2023.144897 169.102676 1766.9729 171.081726 1761.829224 171.105423 1188.012207 171.118927 4314.784668 173.09787 2238.470215 173.134949 5002.089355 175.078018 1882.747803 175.113022 1390.819092 181.035736 1042.626465 183.118683 1397.220459 183.158875 1892.371948 183.174408 36230.058594 184.179932 5231.010254 185.09613 1187.522583 185.134735 4491.807617 187.113724 1361.927002 187.15007 1528.122681 191.181686 1303.941528 193.103363 1389.645874 195.118637 2376.300049 197.135284 1657.26355 199.047699 1827.091187 199.112457 1410.299438 199.150146 1496.869873 200.204285 1803.637939 201.165344 1340.276855 203.145477 1664.178589 207.053391 1460.971802 209.135727 1408.313232 210.105164 3260.729736 211.111664 29443.601562 211.148987 1059.533569 212.114838 21829.554688 212.200989 16099.365234 213.128036 15446.270508 213.16658 2008.548828 213.207062 1618.882935 215.14502 1165.194946 217.127136 1476.109619 217.198242 6680.362305 218.201828 4491.42627 219.176758 1926.614258 226.218597 1766.348999 227.145828 1968.250244 227.182327 4155.800781 231.140915 6120.467285 235.209152 4573.470215 236.213104 1422.523804 237.166565 1834.639404 237.188492 4072.19165 245.194046 4442.599121 247.45491 1123.795044 251.078323 1618.62439 253.158676 17962.25 254.163925 15271.280273 254.211426 62583.082031 255.141907 5911.554688 255.174942 10228.515625 255.214432 17109.341797 256.219879 1297.781372 271.173004 14349.476562 271.208923 1895.746704 272.174652 12917.753906 272.226562 15271.0625 272.262268 11416.466797 272.294128 14172.691406 273.152679 20234.601562 273.189026 34976.992188 273.226593 12027.216797 273.263092 2323.501953 273.302277 1538.054565 274.159271 1131.066284 274.191193 5282.638184 274.229706 2118.314941 274.273895 28705.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016339693 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339693 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339693 SCANS=1288 55.947067 747.532166 57.070339 6872.273926 58.066265 803.820007 67.054611 1715.582642 71.085747 4052.989258 81.069969 2439.78125 83.085732 1904.006348 84.959717 4108.225586 85.101395 1708.474854 90.054924 136725.28125 91.058434 1115.075562 92.677849 1000.219971 93.486099 963.844177 95.085487 5673.541992 109.101181 2357.564209 131.691879 985.120117 137.402832 962.652344 158.644012 1140.028076 174.900223 1110.237183 192.910385 7211.360352 210.920914 1640.797974 238.917297 1157.895142 248.901306 2096.118652 266.911865 1218.752441 272.221497 1107.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016339694 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339694 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339694 SCANS=1289 53.002655 1071.72937 55.018257 1023.95459 55.054558 15730.507812 57.033833 1367.95813 57.070175 62592.65625 58.065411 3334.63916 58.073509 1404.890503 60.044601 5421.54248 62.060265 16775.050781 67.054283 14158.003906 69.069931 19258.792969 70.073402 1081.08728 70.563492 1515.697144 71.049202 4833.396484 71.085594 58909.972656 72.044418 41917.835938 72.080803 218366.125 73.08419 1692.502319 79.054398 2987.741943 81.069878 32832.660156 82.07328 1546.019775 83.049057 1783.822754 83.08548 23698.964844 84.089218 1594.458252 85.06469 5949.867188 85.101181 38384.433594 86.096313 7002.251953 86.104462 948.958557 90.05497 370131.5625 91.053513 1263.354736 91.05851 4632.977051 93.069908 5690.401367 95.049126 980.45282 95.085503 55141.757812 96.08873 3271.474121 97.064804 4293.996094 97.101196 14529.982422 98.104507 1403.889282 98.937637 749.869446 99.044121 1746.394653 99.080505 4596.148438 100.075462 994.185974 101.059776 3509.531494 104.07074 3003.371582 105.033585 7447.028809 105.069847 3885.750977 107.085442 7033.271484 109.06501 1847.029175 109.094131 1571.403687 109.101173 33408.949219 109.463722 786.268555 110.104767 3185.125977 111.043503 1077.629761 111.08065 3336.324707 111.116646 7191.373047 113.096077 4759.749023 114.091454 924.132751 118.086189 204429.5 119.085251 5021.779297 119.091507 1575.183105 121.064796 1317.710693 121.101334 9078.631836 122.105278 1263.526855 123.080391 4197.584961 123.116814 11637.708008 125.096115 1357.391479 126.370712 701.779358 127.111801 3440.602051 131.085663 1034.760864 132.101608 7235.101074 133.101257 7722.273926 135.080643 1171.869019 135.116821 9996.794922 137.096024 2925.771484 137.132538 6269.907227 138.135468 959.50592 139.111862 1834.419189 141.090347 996.715515 141.128464 906.321472 143.085556 1235.03418 145.101059 4056.186279 147.116653 6782.799805 149.096954 820.008362 149.132263 1298.432007 151.112137 1261.135864 151.148315 874.50177 153.127625 3117.265625 155.085495 775.151489 155.143036 11331.094727 157.100983 1698.329468 159.079086 826.292908 159.116501 4949.490723 161.095627 1322.171631 161.132965 6117.067871 163.112396 1029.470825 165.128769 977.424683 165.163605 3562.880859 169.1008 1188.425171 171.116348 1699.677246 173.096039 1247.884766 173.131882 1520.172729 175.148483 3226.821777 177.163696 1272.028809 179.143829 1514.200439 183.117111 1202.211426 183.174301 39308.097656 184.177933 1290.763184 185.132309 1326.193481 187.111755 909.723572 187.224777 1035.853149 189.1633 789.072815 193.121689 873.987854 193.195328 3057.770264 197.132553 1668.842163 200.20105 811.896118 201.164246 1427.741333 211.110748 2867.990723 211.129944 1206.586426 211.14856 3502.9104 211.204742 820.618835 212.117706 926.220642 212.200943 17638.242188 213.127518 923.766296 213.163498 1361.848511 217.142532 962.37262 217.194611 9652.735352 218.198624 3380.539307 220.991821 926.604065 226.21669 12842.681641 227.179398 958.27002 227.220367 1132.500977 229.044144 955.517151 230.210541 852.644531 230.247971 1653.189453 231.139114 6153.39502 235.205154 6293.105957 236.207687 1392.872437 237.162704 890.180481 237.184753 4769.253418 240.232071 4768.998535 241.235367 957.210266 243.174286 1516.928589 253.158188 3524.025391 253.194626 1389.24353 253.217484 1021.329895 254.211487 85547.984375 254.246582 6916.068359 255.115295 4639.628906 255.138397 1358.438965 255.173218 4557.366699 255.215942 7564.204102 271.168518 30166.425781 271.204041 4242.949219 271.227142 1757.09436 271.246643 2833.506836 271.273895 1527.451416 271.318695 9883.314453 272.115967 4017.935547 272.176208 12215.836914 272.223297 34120.441406 272.259064 13272.838867 272.294434 87645.03125 273.071625 1546.985596 273.147644 3589.900879 273.189667 13238.22168 273.222839 7152.598633 273.253357 729.407471 273.265076 698.839539 273.297577 7217.691895 END IONS BEGIN IONS TITLE=CCMSLIB00016339695 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339695 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339695 SCANS=1290 50.041935 805.807373 55.054596 1104.467651 57.070362 8489.049805 57.839588 933.327332 62.424149 845.703674 71.085869 4273.885742 74.132164 1003.803894 81.069862 1975.489746 83.362625 1073.159302 84.959526 2469.270264 85.101662 3118.213379 90.054962 126928.367188 91.058319 936.184692 95.085388 4705.595215 108.688271 1014.165649 109.101334 2353.220459 113.047707 1011.256287 136.276047 1110.864868 192.910202 4500.34082 210.922165 1324.947144 248.899582 1818.559937 266.909241 1377.006836 END IONS BEGIN IONS TITLE=CCMSLIB00016339696 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339696 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339696 SCANS=1291 55.055035 27215.214844 57.034302 3088.547852 57.070625 235741.703125 57.548061 3110.160889 58.065849 5314.70166 58.07407 7179.791016 60.07235 2955.759521 62.060734 58113.949219 66.188553 2776.891357 67.054901 55783.109375 69.070442 24056.851562 70.065819 3822.874512 70.074005 3501.505615 71.049934 4122.031738 71.086143 108615.828125 71.237564 4068.439209 79.054848 16351.680664 81.070404 67441.601562 83.04985 3046.954346 83.086014 28369.921875 84.088997 3280.57373 85.101608 59825.960938 86.105095 4115.088867 88.076004 6586.19043 90.055405 1575642.875 91.054192 10248.851562 91.058838 37389.488281 93.070244 13009.882812 95.085846 103572.625 96.089302 4160.202637 97.101601 16390.990234 99.080597 3541.270264 105.070457 7032.306641 107.049866 3839.937988 107.086029 6529.35498 109.101471 38974.222656 111.117157 6786.583008 113.097229 3474.993652 117.06971 10153.091797 119.085793 5824.779785 121.028656 12953.774414 121.101295 6152.827148 123.117035 13741.729492 126.582672 2853.382568 129.069626 6990.433105 131.085999 3670.35791 132.284805 3031.235352 133.101456 4411.008301 135.116913 6149.056641 137.965057 2745.375 143.085907 3668.553955 145.101578 5481.155762 146.892578 2994.365479 155.97493 5993.705078 157.100845 4728.34082 157.122223 4436.799805 159.116806 3690.745605 161.131958 3394.233643 167.034393 4045.470703 171.116379 3410.550049 183.118118 4175.776367 183.174347 18581.097656 186.32988 2976.43042 197.044083 4116.753418 203.880447 4068.874756 235.204559 3550.376465 253.216354 4023.595459 254.211548 4089.139648 254.28479 6511.205566 255.174637 3690.661377 257.214752 2960.62085 270.315369 7365.287598 271.164032 4998.72998 271.187286 17532.136719 271.227173 6967.154785 272.194916 4210.227539 272.222931 43566.851562 272.294434 342005.03125 273.166962 17979.238281 273.223083 6896.164062 273.297455 64669.382812 274.090698 6715.018066 274.274048 45825.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016339697 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339697 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339697 SCANS=1292 55.052601 10734.96582 55.054974 97155.570312 56.428337 10595.163086 57.067879 25863.929688 57.070602 505521.6875 58.07394 14360.952148 58.945255 11608.825195 67.054863 74764.242188 69.070412 22971.568359 69.274307 105582.632812 71.086136 244251.0 81.070381 79696.296875 83.086098 64893.722656 85.101669 119115.640625 90.055367 4581039.0 91.053307 18660.455078 91.058403 126296.328125 91.195282 10671.041992 95.085915 241072.109375 96.573715 24850.537109 97.101433 18008.158203 109.101105 101046.46875 121.028412 26069.042969 123.116516 15588.120117 143.086609 11262.470703 163.059998 11979.392578 167.034042 21352.501953 183.174423 63307.6875 188.637756 12264.584961 225.90152 11456.371094 272.222382 145010.0625 272.294281 287441.9375 273.165863 20863.21875 273.223969 11750.650391 273.297729 64902.289062 274.2742 13948.688477 END IONS BEGIN IONS TITLE=CCMSLIB00016339698 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339698 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339698 SCANS=1293 55.054932 43366.28125 57.03421 15219.777344 57.07058 190696.203125 58.073982 4258.802734 60.217373 2959.130127 62.060719 17980.255859 65.586205 3559.849365 67.05484 65041.414062 68.058334 3316.761719 69.070404 55854.832031 71.049614 13494.464844 71.086075 96239.210938 79.054802 12850.216797 81.033958 3989.740479 81.070343 76578.6875 83.085876 39208.402344 83.639366 3663.089111 85.065292 4445.046387 85.101624 52154.984375 88.076073 3368.554932 90.055305 1350977.75 91.054008 10204.060547 91.058746 41950.726562 93.070206 15454.638672 95.085831 110788.796875 96.089493 4514.168457 97.065147 4373.459961 97.101486 22780.632812 105.069801 14534.042969 107.085793 16147.621094 109.101395 58967.109375 111.11702 7905.197754 117.069756 5741.752441 119.085777 6403.411621 121.101143 8058.174316 123.116776 17083.179688 129.069244 5515.074707 133.101288 3986.386475 135.116669 7382.735352 137.13237 4359.181641 143.085098 5737.617188 145.100983 3340.692139 147.116364 3873.496094 153.092209 3556.924072 159.115982 3852.428955 169.101135 6093.08252 183.174057 22000.757812 207.210846 4963.74707 217.194412 14480.664062 225.221924 4561.568359 225.873657 3331.049561 226.252914 13193.349609 232.260834 4915.322754 235.204742 7000.281738 253.216537 4721.974121 254.209869 4220.296387 254.284149 3937.084961 270.315155 74636.054688 271.058655 22092.033203 271.227356 40226.894531 271.31665 25000.302734 272.063507 4073.155029 272.222687 54384.929688 272.294037 163578.21875 273.186188 3986.315186 273.226013 7752.706055 273.297028 26755.728516 END IONS BEGIN IONS TITLE=CCMSLIB00016339699 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339699 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339699 SCANS=1294 55.055019 85281.054688 57.067905 67196.914062 57.070621 1691950.75 57.314445 32360.220703 62.060818 67330.875 67.054955 318977.1875 69.070412 86785.679688 69.468651 245989.84375 71.086151 800484.875 72.089241 36020.085938 81.070374 307941.21875 83.086029 189387.09375 85.101494 372605.28125 86.850311 34339.734375 90.055389 16565738.0 91.05867 443892.21875 92.059929 39991.164062 95.085907 810535.6875 95.091507 57000.15625 96.5746 73218.820312 99.551422 37754.890625 108.410217 32725.664062 109.101601 316693.625 139.16156 38261.582031 165.164124 41202.921875 165.294815 34899.726562 183.17485 211180.34375 272.221863 622477.75 272.294281 779840.5625 273.226135 47476.417969 273.297821 171422.90625 278.526367 34499.152344 291.573395 41447.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016339700 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339700 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339700 SCANS=1295 55.05463 43596.234375 55.207874 1696.016724 56.965237 5181.927734 57.033951 8661.899414 57.070312 246632.34375 58.07362 3596.891357 58.720547 1886.152344 61.028873 2309.20166 61.040264 2108.872314 62.108158 2497.818848 65.038773 2731.790527 67.05452 389204.0625 68.0578 32459.828125 69.033768 2118.037354 69.070114 64488.320312 70.073441 4769.131836 71.049454 14841.814453 71.085762 150971.640625 72.081017 3370.152588 72.879692 2484.167969 74.096519 3207.102295 79.054199 22176.876953 81.069969 614041.75 82.07325 68961.5 83.085548 72270.75 84.088585 2678.676025 84.959793 2413.841309 85.064796 25804.947266 85.101181 116593.523438 85.414497 4086.92627 86.096336 12234.742188 86.104462 2959.912354 90.054916 4120043.0 91.052727 5496.274414 91.05825 56612.667969 93.069923 27881.298828 95.085449 1991006.125 95.746887 2180.913086 96.08876 284687.65625 97.101227 28130.585938 98.975319 14727.623047 99.080284 11863.900391 100.551331 3086.224609 102.930939 2508.067139 102.937805 2265.729492 107.085442 10807.9375 109.101135 665240.25 110.1045 96841.890625 111.116524 3814.47876 113.095924 10498.576172 116.985741 8996.662109 121.101059 3662.602539 123.116821 29712.814453 124.120392 2417.137451 133.100922 3295.282959 134.996475 2272.318604 135.116608 2354.982178 149.012115 5127.837402 149.133118 2465.756592 151.148071 448883.53125 152.151535 107459.070312 161.132721 3215.041016 165.163681 10165.933594 169.158142 4453.080078 183.17424 49660.199219 202.110855 2789.811768 208.954895 4550.925293 211.16983 16768.210938 212.173035 3378.818115 229.154327 2556.211426 234.144363 3778.883789 243.150024 4104.766602 252.156738 7984.480469 254.210968 3128.226318 272.221069 42333.648438 END IONS BEGIN IONS TITLE=CCMSLIB00016339701 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339701 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339701 SCANS=1296 57.070404 8076.833984 64.356339 1099.538696 67.054558 1038.735718 68.849899 1025.434448 69.070175 928.601013 71.0858 4244.815918 72.242577 966.185425 81.069862 1669.187256 83.085754 1342.730103 84.959679 7541.962402 85.101135 2227.590088 90.054924 181022.5625 91.058144 1528.11731 94.496361 973.936584 95.085442 7647.333008 96.784264 1281.758911 104.882988 1332.161255 109.101021 5389.952148 159.050354 1273.420044 174.900146 1182.575195 183.174805 2085.383789 184.797302 1053.26355 192.910049 5264.928711 208.955521 1620.141724 210.92157 5304.529297 220.905502 1987.590088 238.917206 1461.31958 248.900955 2308.58252 266.910675 3768.94165 272.22113 1637.5448 273.163483 1475.047363 END IONS BEGIN IONS TITLE=CCMSLIB00016339702 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339702 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339702 SCANS=1297 53.00285 21886.185547 55.054977 272870.25 57.07061 2849375.25 58.073963 108483.664062 62.060844 76784.945312 65.0392 18634.083984 67.054871 547600.875 69.070435 117995.523438 71.086121 1214815.625 71.594223 21164.931641 72.089607 31223.611328 76.898438 17470.324219 79.054588 20091.0625 81.070328 511281.40625 82.07383 19313.072266 82.5868 15594.925781 83.085983 298476.34375 85.101608 661711.5625 86.104973 34820.929688 87.755783 18916.585938 90.055367 26197204.0 90.177368 16960.857422 91.052948 64253.703125 91.058655 799908.875 92.059586 30737.869141 93.070236 23776.945312 95.085884 1198270.625 96.089233 91973.484375 97.101562 118193.351562 101.383125 16014.234375 109.101341 522538.6875 110.104759 67512.851562 121.1539 15749.199219 121.807755 21821.914062 123.116737 136261.453125 140.082748 17178.583984 155.08548 16698.818359 165.16452 36883.273438 183.174316 446086.40625 184.177521 36677.582031 195.319748 19718.408203 195.919464 15338.374023 213.763321 16952.720703 231.548019 16809.164062 254.210892 60940.648438 270.314667 21475.238281 272.22168 1001079.9375 272.294312 575540.875 273.22522 175164.59375 273.297119 141859.375 END IONS BEGIN IONS TITLE=CCMSLIB00016339703 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339703 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339703 SCANS=1298 57.070332 4961.622559 67.054504 1022.43988 71.085815 1962.939575 90.055038 53582.511719 95.085495 1198.270386 124.087112 1960.045044 135.645493 1027.731201 184.888702 10716.850586 230.139404 4069.721191 256.497101 1171.338745 271.165863 2066.758545 272.150024 7073.354004 273.134247 1609.477295 273.166901 5266.400879 END IONS BEGIN IONS TITLE=CCMSLIB00016339704 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339704 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339704 SCANS=1299 79.054817 2863.114746 81.070396 70266.109375 82.073776 8689.057617 83.049698 1538.842896 83.085999 67403.078125 84.08934 6438.85791 85.065193 7489.21582 85.101631 111264.234375 86.096916 3054.742432 86.105019 8996.641602 90.055374 2216851.5 91.052849 8726.492188 91.058594 87519.789062 92.059547 5452.417969 93.07032 9630.771484 95.049995 2001.060913 95.085876 218647.609375 96.089195 21541.900391 97.065208 5361.611816 97.10144 35581.625 98.104507 2373.666504 99.044304 2316.463867 99.080894 3041.658691 99.117241 3247.918701 105.070137 5195.245605 107.08593 5981.936523 109.064865 2164.755615 109.101379 164284.984375 110.104706 16563.470703 111.080429 1396.123779 111.116814 2805.362549 117.070213 1396.995728 118.086342 39241.984375 119.085228 2567.220947 121.101524 8358.189453 123.080612 1674.337402 123.116821 33300.003906 124.120476 6020.097168 125.096375 2195.662598 127.075218 1602.182617 131.085526 2547.141846 133.101562 8176.280762 135.116943 8776.624023 137.096405 1995.455933 137.131973 1680.27417 142.623322 1292.217896 145.101151 5894.741699 147.116577 8978.241211 148.120209 1391.383667 149.132065 1874.824341 151.111984 1894.2323 153.090576 1714.456665 155.142685 3135.659424 157.100815 7246.109863 159.116837 7857.029297 160.228607 1252.215576 161.132507 9528.505859 163.148026 3177.189941 165.128052 2253.919922 165.163193 19837.169922 166.166718 2897.903076 171.116196 1739.172974 173.132538 5321.240234 175.112869 1998.659058 175.147461 2291.718994 181.034821 4727.612793 183.174149 283200.8125 184.17746 51804.058594 185.133148 1702.908936 187.148285 1681.466919 197.132095 2139.753418 199.045456 1596.980347 200.200439 19598.757812 201.20459 5302.792969 203.143204 7563.706055 207.050278 5272.777832 212.200638 109002.476562 213.163986 2634.270996 213.204041 20213.875 217.194977 3087.049561 218.197678 2199.497803 226.216507 9414.741211 231.137695 2916.912598 235.205521 2111.843994 237.184448 1781.238037 240.231628 44017.71875 241.234909 14583.704102 245.276031 1346.80835 251.075241 3244.253662 253.196075 2781.801514 254.211044 540251.125 255.172546 5204.255859 255.214279 113950.5 256.218262 5134.811035 271.205475 3129.955078 271.234192 1392.770386 271.247528 1686.652344 271.273651 15189.897461 271.317841 5028.39209 272.172485 5262.705566 272.221558 145921.4375 272.295868 39693.75 273.150574 5566.429688 273.185059 17191.417969 273.223969 40422.625 273.297729 8836.722656 274.184052 1406.078125 274.226105 2202.017578 274.274536 12911.126953 END IONS BEGIN IONS TITLE=CCMSLIB00016339705 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339705 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339705 SCANS=1300 51.273849 561194.5625 55.054749 9027961.0 57.07037 102369392.0 67.054611 16949452.0 69.070198 5296247.5 71.085854 63902764.0 77.049019 598339.6875 81.065651 1387449.5 81.070076 26497018.0 83.085648 20549300.0 85.064651 1157505.875 85.101295 44164860.0 90.054993 1694053376.0 90.537079 751950.8125 91.05835 2898660.5 93.641594 715660.25 95.085503 71366144.0 97.101181 7842781.5 99.080177 791926.125 99.116905 1475804.625 109.101204 40351296.0 123.11705 7800792.5 134.161575 746104.0625 145.453934 711663.3125 146.334351 714244.0 165.164719 1181626.375 183.174438 21372856.0 272.221863 21711610.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339706 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-aminovaleric acid-C10:0 (delta mass:154.1351) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(CCC)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-5-6-7-8-9-10-12-14(17)16-13(11-4-2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=VUIBRYHAYZIKCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339706 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339706 SCANS=1301 53.002655 1071.72937 55.018257 1023.95459 55.054558 15730.507812 57.033833 1367.95813 57.070175 62592.65625 58.065411 3334.63916 58.073509 1404.890503 60.044601 5421.54248 62.060265 16775.050781 67.054283 14158.003906 69.069931 19258.792969 70.073402 1081.08728 70.563492 1515.697144 71.049202 4833.396484 71.085594 58909.972656 72.044418 41917.835938 72.080803 218366.125 73.08419 1692.502319 79.054398 2987.741943 81.069878 32832.660156 82.07328 1546.019775 83.049057 1783.822754 83.08548 23698.964844 84.089218 1594.458252 85.06469 5949.867188 85.101181 38384.433594 86.096313 7002.251953 86.104462 948.958557 90.05497 370131.5625 91.053513 1263.354736 91.05851 4632.977051 93.069908 5690.401367 95.049126 980.45282 95.085503 55141.757812 96.08873 3271.474121 97.064804 4293.996094 97.101196 14529.982422 98.104507 1403.889282 98.937637 749.869446 99.044121 1746.394653 99.080505 4596.148438 100.075462 994.185974 101.059776 3509.531494 104.07074 3003.371582 105.033585 7447.028809 105.069847 3885.750977 107.085442 7033.271484 109.06501 1847.029175 109.094131 1571.403687 109.101173 33408.949219 109.463722 786.268555 110.104767 3185.125977 111.043503 1077.629761 111.08065 3336.324707 111.116646 7191.373047 113.096077 4759.749023 114.091454 924.132751 118.086189 204429.5 119.085251 5021.779297 119.091507 1575.183105 121.064796 1317.710693 121.101334 9078.631836 122.105278 1263.526855 123.080391 4197.584961 123.116814 11637.708008 125.096115 1357.391479 126.370712 701.779358 127.111801 3440.602051 131.085663 1034.760864 132.101608 7235.101074 133.101257 7722.273926 135.080643 1171.869019 135.116821 9996.794922 137.096024 2925.771484 137.132538 6269.907227 138.135468 959.50592 139.111862 1834.419189 141.090347 996.715515 141.128464 906.321472 143.085556 1235.03418 145.101059 4056.186279 147.116653 6782.799805 149.096954 820.008362 149.132263 1298.432007 151.112137 1261.135864 151.148315 874.50177 153.127625 3117.265625 155.085495 775.151489 155.143036 11331.094727 157.100983 1698.329468 159.079086 826.292908 159.116501 4949.490723 161.095627 1322.171631 161.132965 6117.067871 163.112396 1029.470825 165.128769 977.424683 165.163605 3562.880859 169.1008 1188.425171 171.116348 1699.677246 173.096039 1247.884766 173.131882 1520.172729 175.148483 3226.821777 177.163696 1272.028809 179.143829 1514.200439 183.117111 1202.211426 183.174301 39308.097656 184.177933 1290.763184 185.132309 1326.193481 187.111755 909.723572 187.224777 1035.853149 189.1633 789.072815 193.121689 873.987854 193.195328 3057.770264 197.132553 1668.842163 200.20105 811.896118 201.164246 1427.741333 211.110748 2867.990723 211.129944 1206.586426 211.14856 3502.9104 211.204742 820.618835 212.117706 926.220642 212.200943 17638.242188 213.127518 923.766296 213.163498 1361.848511 217.142532 962.37262 217.194611 9652.735352 218.198624 3380.539307 220.991821 926.604065 226.21669 12842.681641 227.179398 958.27002 227.220367 1132.500977 229.044144 955.517151 230.210541 852.644531 230.247971 1653.189453 231.139114 6153.39502 235.205154 6293.105957 236.207687 1392.872437 237.162704 890.180481 237.184753 4769.253418 240.232071 4768.998535 241.235367 957.210266 243.174286 1516.928589 253.158188 3524.025391 253.194626 1389.24353 253.217484 1021.329895 254.211487 85547.984375 254.246582 6916.068359 255.115295 4639.628906 255.138397 1358.438965 255.173218 4557.366699 255.215942 7564.204102 271.168518 30166.425781 271.204041 4242.949219 271.227142 1757.09436 271.246643 2833.506836 271.273895 1527.451416 271.318695 9883.314453 272.115967 4017.935547 272.176208 12215.836914 272.223297 34120.441406 272.259064 13272.838867 272.294434 87645.03125 273.071625 1546.985596 273.147644 3589.900879 273.189667 13238.22168 273.222839 7152.598633 273.253357 729.407471 273.265076 698.839539 273.297577 7217.691895 END IONS BEGIN IONS TITLE=CCMSLIB00016339707 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339707 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339707 SCANS=1302 76.040497 6321.567871 79.054741 12331.443359 80.054962 129659.320312 80.059227 5909.665527 81.070427 267111.9375 82.073792 21207.226562 83.086029 238450.453125 84.023643 5724.575684 84.089516 21542.425781 85.065193 26997.916016 85.101677 557101.3125 86.104881 45056.855469 87.044693 49676.421875 89.060265 715935.5625 90.055405 20395918.0 91.052589 93000.164062 91.05854 833601.0625 92.059532 53538.804688 93.070068 8878.414062 95.085907 865257.8125 96.089363 83191.25 97.101486 95840.945312 98.104919 5857.750977 99.080742 21474.740234 99.117241 10964.46582 102.067986 128128.734375 109.101418 550907.6875 110.104965 52673.621094 111.072929 23510.476562 117.090919 5052.521484 123.116882 122882.835938 124.080307 62257.144531 124.120506 11871.958984 131.070206 6162.867676 133.085907 383197.65625 146.093964 29213.285156 155.09903 12975.946289 165.163055 47671.949219 175.148636 5525.455078 177.111954 67182.679688 179.76091 5957.115234 183.157425 11771.332031 183.174194 343426.21875 184.177765 49990.332031 239.15062 7582.382324 254.211212 30334.820312 255.213593 6006.520996 262.710724 7161.520508 271.318695 153185.921875 272.22171 397857.34375 272.321716 34597.273438 273.224731 94481.414062 274.274353 8013.303711 283.172394 6354.00293 END IONS BEGIN IONS TITLE=CCMSLIB00016339708 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339708 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339708 SCANS=1303 76.039825 22665.431641 79.054611 2638.305908 81.07045 30711.300781 82.073723 1716.176147 83.049751 2141.650879 83.086113 25389.080078 84.088943 1379.420898 85.065147 7564.476074 85.101677 39913.613281 90.055405 1266922.25 91.053627 3048.064453 91.058716 44975.460938 92.060196 1670.140503 93.070358 9991.522461 95.049614 2030.673218 95.085907 69426.460938 96.089127 5815.807129 97.065025 5436.714844 97.101555 16130.138672 99.080849 6274.563477 105.070175 6499.962402 107.085922 8067.098633 109.064873 2319.049805 109.101433 47945.738281 110.104836 5023.620605 111.080452 4242.958008 111.11705 2450.585693 113.096375 2054.746582 115.039406 2146.92627 117.069984 1340.713135 119.085632 5802.54248 121.101341 7931.733887 123.08049 2379.716553 123.116661 11661.851562 125.096306 1977.560059 127.11171 1670.571533 131.08551 2269.248779 133.100647 7739.710938 135.080399 1926.266479 135.116669 9973.373047 137.096115 2047.40564 137.132812 2370.739258 139.074158 1372.984131 139.111725 1424.328491 141.0914 1172.749512 143.085236 2357.179688 145.100998 5938.319824 147.080627 1262.804199 147.116867 5482.950195 149.09613 1898.956421 149.132599 4374.438477 151.112427 1414.264893 153.127457 1435.037476 155.106903 1073.121338 157.101273 1954.852783 157.30188 1131.255127 159.079697 1239.246704 159.116776 7184.386719 161.132675 5141.739258 163.111481 1564.707764 163.14801 2600.303223 165.163101 1271.318604 171.116821 1866.957031 173.132202 4550.486328 175.111694 1485.21521 183.115753 1597.768066 183.174072 19778.873047 184.177963 1316.247314 189.112274 1428.990356 189.163605 4640.4375 191.070389 1683.162109 193.193878 1158.442627 197.132355 1275.077881 197.18898 2299.413818 197.307693 978.986755 198.196884 1284.028442 199.149048 1607.453491 203.069656 1963.327271 210.049316 1053.245483 212.201126 7217.837891 212.236786 1729.426636 213.163361 1874.192627 215.143692 1907.515747 215.179108 1363.538818 215.916031 1077.57019 217.195206 5066.980469 218.198608 2533.605225 227.142487 1388.35437 230.247482 23970.349609 231.174805 1357.500732 231.252045 5315.34082 235.205093 1468.921631 237.222839 1551.353149 240.23175 39469.347656 241.235245 9680.823242 254.214325 1656.820435 254.248093 6813.45459 254.284576 4171.519043 255.211761 2696.512939 271.135712 1139.355713 271.167664 1296.380615 271.204193 1218.240356 271.274963 10813.713867 271.318878 10594.875977 272.16449 1823.669678 272.197266 1765.027832 272.222626 23212.087891 272.294922 80174.992188 272.320068 3673.31665 273.14856 12498.84375 273.187256 12294.998047 273.22287 17359.964844 273.253174 1654.641235 273.297302 17300.095703 274.182556 4780.429688 274.222839 1828.877563 274.274048 16219.755859 274.301483 1736.415527 END IONS BEGIN IONS TITLE=CCMSLIB00016339709 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339709 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339709 SCANS=1304 71.085953 8514.698242 81.069771 3863.380371 83.085396 3525.217041 85.101196 7186.023926 86.35466 761.348267 90.055351 273303.90625 95.085541 13723.026367 97.101265 859.471802 101.420624 753.310486 109.101112 6348.820801 123.117714 848.645691 128.289902 777.756531 140.046539 838.817017 140.805756 814.495056 150.066528 919.222351 177.154938 798.35144 183.175156 1690.382446 228.18428 727.158203 230.138809 2956.022949 241.472443 780.296082 272.123138 1434.841309 272.152954 4418.672363 272.178497 855.023376 272.2211 3448.825195 272.25946 868.501648 276.483795 873.571838 END IONS BEGIN IONS TITLE=CCMSLIB00016339710 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339710 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339710 SCANS=1305 76.84964 893.727844 80.198532 836.87146 84.960991 5143.865723 85.04203 831.995544 90.055473 36642.476562 90.977547 889.635315 95.08606 1320.901855 109.102371 1192.045898 150.10379 1807.012817 152.104752 924.885193 158.142151 951.638062 192.913116 3822.809326 209.613525 990.628357 223.37149 988.263184 232.92955 2062.973877 236.339737 935.815979 237.890656 949.630615 238.918823 1168.546265 248.90329 1224.092041 250.940704 1270.239868 259.524506 889.020935 266.91272 3398.945801 273.095642 2670.713623 273.138062 1334.340454 END IONS BEGIN IONS TITLE=CCMSLIB00016339711 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339711 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339711 SCANS=1306 52.391708 866.320618 55.003838 857.828979 55.054581 917.637756 56.851685 822.604065 57.070335 9858.161133 59.760212 973.521057 60.056057 1912.48999 60.997787 1000.532898 67.054535 1737.511353 67.70874 905.721863 69.070229 1579.117188 70.065422 4766.845215 71.085808 6092.499512 71.465988 889.290771 72.080925 9837.100586 74.060524 1459.460693 78.415161 925.917175 81.07016 2123.512939 83.085533 2080.794189 84.044624 1280.494019 84.080864 11984.540039 84.959618 1514.087646 85.101204 4721.309082 86.096397 9355.789062 87.044067 2167.750488 88.465286 1054.777832 90.054924 178189.109375 91.058395 2190.551758 95.080292 959.578003 95.08532 9125.045898 97.101051 1780.391479 109.101173 3978.172363 123.117416 1226.444214 123.325188 1068.386597 129.10231 6440.375 149.094696 1138.285767 166.031799 2346.312012 178.12326 9745.251953 183.174347 1611.303467 192.911194 1855.972412 202.109299 1006.505432 208.043091 4197.579102 208.955139 1287.733765 210.920364 1579.011475 238.914841 1296.717407 248.899933 2020.433838 272.09494 1721.979736 272.128113 12488.655273 272.163727 1547.232788 273.096954 1136.691284 273.125336 6933.316406 273.158905 2081.867432 END IONS BEGIN IONS TITLE=CCMSLIB00016339712 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339712 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339712 SCANS=1307 53.002464 1408.038086 55.018124 9219.62207 55.054543 16337.667969 56.965 812.809753 57.033699 1688.127563 57.070148 111024.867188 58.065182 1503.438232 58.073368 1858.006592 60.044674 1505.943604 60.199039 846.240356 62.060192 4379.080078 62.678394 867.840454 67.05426 25964.679688 69.033348 1337.608643 69.069916 30264.324219 70.073181 1714.62793 70.529121 1081.962036 70.532356 1232.912109 71.049187 7054.216797 71.085556 79893.921875 72.044342 1064.410645 72.088905 1610.01001 74.096382 1559.175537 76.039368 5053.229492 76.075706 902.266968 79.054268 4527.077637 81.069862 42523.070312 82.073357 2015.358398 83.049088 4424.38916 83.085464 45801.746094 84.088913 1162.353271 85.064697 10219.486328 85.101128 52342.460938 86.104301 1194.319702 90.054909 1805107.25 91.052711 4206.321777 91.058228 24552.429688 93.069916 9477.895508 95.049187 1834.889038 95.085457 89557.171875 96.088837 5857.734375 97.064804 5247.768555 97.101067 22571.515625 98.104309 1526.662598 99.044121 3251.012695 99.080345 6828.213867 99.116806 3543.499756 100.083305 937.095154 101.059738 9145.109375 105.069901 5282.166016 107.085526 11918.766602 109.06488 3499.63501 109.101135 61291.605469 110.104591 4875.681152 111.044144 5759.421875 111.080315 6309.48877 111.116585 8870.819336 112.120277 1347.825073 113.095978 3909.054199 115.038925 1384.313843 115.075546 1017.359619 117.069763 1622.538086 119.085442 7131.031738 121.101219 12074.138672 123.080353 1258.721069 123.116699 17082.271484 123.125023 1209.036743 124.120415 1093.804688 125.096443 4661.108398 125.132401 1966.32373 127.075638 1680.182983 127.11203 4012.712891 129.054657 5489.460449 131.085663 5183.328125 133.100845 9264.249023 135.080673 1349.645752 135.116867 12095.579102 137.096176 3164.739258 137.132843 4751.146484 139.075424 1612.06604 139.112244 1916.73645 141.090927 1420.491211 141.127502 1231.566284 143.086044 1836.989624 145.101318 9174.087891 147.06543 4302.214355 147.080429 1760.554932 147.116898 7608.508789 149.096466 1493.728271 149.132294 5818.772949 151.111877 1578.084106 151.148575 1371.745483 153.127945 3385.321289 155.086334 1444.966187 155.106491 1662.73645 157.10141 5379.39502 159.080902 1680.542114 159.116623 9154.494141 161.058533 1065.040283 161.096313 3738.639404 161.132309 5993.40332 162.136292 1275.853394 163.148148 6211.969238 164.153198 1162.44873 165.163971 4248.214844 167.143936 1052.763062 169.101501 1454.662476 169.122543 1068.827393 171.081375 933.525391 171.117142 4613.893066 173.096634 4011.761719 173.132355 6016.21582 175.074631 2336.313965 175.11203 1676.69873 175.148682 3644.610107 177.091171 1174.007568 177.126648 830.471252 177.164169 4658.796387 181.158707 1882.098877 183.117126 1608.931885 183.174301 36065.070312 183.190872 1201.433105 184.178101 1188.325562 185.096909 1419.908813 185.133148 4652.942871 187.075485 1818.623535 187.111877 3065.912842 187.148041 1361.554077 189.091705 4527.730957 189.127747 1667.293091 189.164185 1437.531616 192.184845 867.874939 193.196732 1298.527954 195.174911 5432.057617 197.078415 838.746582 197.09642 1238.321167 197.132904 4396.715332 199.110916 1400.140991 199.14856 1791.475342 201.128906 1222.540894 201.164139 1677.721191 203.106232 827.696289 203.143082 881.752563 207.211121 1699.491699 208.216537 1114.661011 209.133591 1253.207397 211.148361 3126.533447 211.207092 767.944458 213.127914 2982.004639 213.164627 6883.706055 213.18602 5394.237305 215.108109 1829.521362 215.143661 1976.021484 215.180008 3369.72876 217.123978 1690.225342 217.194717 10452.629883 218.199341 1576.025269 219.210556 1058.120605 225.165176 851.656982 227.14447 3480.674072 227.181107 4257.709473 229.123825 1252.857544 229.15863 1457.401489 229.197159 1986.100464 230.248871 1164.038574 231.138885 3625.025635 231.175858 1880.200928 235.169342 1350.709839 235.207397 4257.463867 236.210037 1767.383789 237.165588 1188.54895 237.222961 1037.750977 238.449631 1395.510742 240.232925 1972.549072 241.234924 1087.083374 243.175278 5247.088867 244.17897 1585.681641 245.1922 976.393555 253.15892 7197.256348 253.196304 1438.464844 253.217209 3420.563721 254.163132 3162.760254 254.21463 4342.111328 254.249466 8474.504883 254.284119 1377.069946 255.139145 18728.984375 255.1754 14881.671875 255.212418 3820.779053 271.170349 32413.097656 271.206207 16777.941406 271.229065 2801.829834 271.247375 3689.676514 271.273865 1045.303589 271.31842 16479.830078 272.145569 1111.655884 272.177246 15916.288086 272.223175 51188.199219 272.258484 4909.223145 272.294403 39507.9375 273.150024 92059.796875 273.185944 32274.742188 273.223755 12446.515625 273.255219 1293.774292 273.298553 1440.398682 END IONS BEGIN IONS TITLE=CCMSLIB00016339713 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339713 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339713 SCANS=1308 55.055004 28225.126953 57.070618 245517.171875 58.065884 6155.676758 60.045017 8080.53418 62.060745 57207.769531 64.999786 4715.825195 67.054886 50666.421875 68.788582 4218.946289 69.070557 28276.537109 71.04995 4340.906738 71.086143 112939.0625 79.054832 22154.853516 81.07045 46223.144531 83.086082 22421.576172 85.101624 75672.492188 88.076309 4213.177246 90.055382 1591419.5 91.053596 5948.577637 91.058647 34616.308594 93.070068 7655.045898 95.049713 6136.523438 95.085922 99463.414062 97.101784 17105.115234 101.206894 4161.897949 107.085274 6231.779297 109.101295 50752.347656 119.08654 4661.085938 121.028763 35162.828125 123.116631 8231.032227 135.116623 6818.979492 150.054596 5741.317383 167.033569 9069.838867 179.033386 5339.111816 183.174179 25030.083984 184.178436 4926.376465 197.044296 6834.764648 254.248291 4934.243652 254.284805 9305.038086 270.280945 6018.086914 270.312927 4995.105957 271.167908 6658.350098 271.226715 7816.150391 272.222168 44231.949219 272.294434 410634.65625 273.165497 7333.125977 273.2258 6549.988281 273.297272 80865.25 274.092651 18241.134766 274.274536 17202.847656 292.034912 4666.433594 END IONS BEGIN IONS TITLE=CCMSLIB00016339714 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339714 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339714 SCANS=1309 79.054535 2809.916748 79.582222 2210.185547 81.070396 90947.046875 82.073708 3993.63208 83.086029 98912.085938 84.081566 2549.081543 84.088959 7601.628418 85.065216 11242.874023 85.101631 156455.25 86.104996 12871.28125 90.055374 3162474.75 91.05265 13778.191406 91.058609 115136.296875 92.059494 3623.020996 93.070145 4145.500977 95.049438 2190.143311 95.085884 296517.03125 96.089157 26187.822266 97.101425 47525.519531 98.104774 2541.756348 99.080727 4367.504883 99.117363 4874.805176 107.085564 8767.182617 109.101349 215489.671875 110.104866 22717.191406 111.080635 3418.175049 111.116768 3910.284424 113.096214 2454.894287 116.620697 1955.932861 118.086037 12276.864258 119.085693 3424.451416 120.089409 2142.535645 121.101143 5093.386719 123.116776 40867.8125 124.120354 2737.181396 125.095818 2936.065674 127.111938 2473.686279 130.202835 2081.399902 131.08551 3044.059814 133.101425 8709.773438 135.116608 2387.571289 147.116028 4004.378906 148.11969 2162.582275 156.174484 54252.371094 157.100815 2764.556641 157.177673 8901.549805 158.189102 2324.682861 159.11731 3305.162842 159.1931 4409.633301 160.169815 3634.306641 161.13176 3896.965088 163.147446 2960.30957 165.163345 26964.083984 166.166107 2206.001709 167.020844 2241.490723 167.677612 1965.560425 181.034363 2808.203613 182.424255 2121.797119 183.174133 437874.25 184.177658 56641.929688 186.222015 8225.345703 187.147324 2313.147705 187.224609 15168.297852 188.227692 3009.499023 199.044769 2840.047363 200.200317 20953.189453 207.050217 3710.227295 212.200546 143104.375 213.203781 23574.59375 217.194061 4903.030762 224.3685 2202.073975 226.215729 4362.416016 230.246796 22750.005859 231.251144 5166.566406 235.204697 3352.50415 240.231934 41325.835938 241.235306 19740.453125 242.246902 3915.177734 254.211014 765118.5 255.171677 7286.299316 255.214142 162143.390625 256.216339 9485.931641 257.467529 2536.813477 271.203857 3029.840088 271.273834 18930.558594 271.318146 97824.15625 272.221649 214568.78125 272.256958 22011.59375 272.294067 89910.492188 272.321808 21240.785156 273.145935 3676.757812 273.188293 19802.845703 273.224609 49475.265625 273.256836 3860.674805 273.29599 18700.632812 274.183441 3522.974121 274.228394 2448.615967 274.273315 17656.355469 END IONS BEGIN IONS TITLE=CCMSLIB00016339715 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339715 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339715 SCANS=1310 74.25267 0.0 74.253273 0.0 74.253883 0.0 81.064491 0.0 81.065186 0.0 81.065872 0.0 81.066566 0.0 81.07003 17724.011719 81.07534 0.0 81.076027 0.0 81.076721 0.0 83.08046 0.0 83.081177 0.0 83.081902 0.0 83.085487 12248.035156 83.089859 0.0 83.090576 0.0 83.091301 0.0 83.092018 0.0 85.060387 0.0 85.061127 0.0 85.061874 0.0 85.06485 1371.401367 85.067764 0.0 85.068504 0.0 85.069252 0.0 85.095306 0.0 85.096046 0.0 85.096794 0.0 85.097542 0.0 85.101265 19803.746094 85.106529 0.0 85.107277 0.0 85.108017 0.0 85.108765 0.0 86.100441 0.0 86.101196 0.0 86.101952 0.0 86.104988 1104.764648 86.107971 0.0 86.108734 0.0 86.109489 0.0 90.035355 0.0 90.036163 0.0 90.036972 0.0 90.037788 0.0 90.038597 0.0 90.039406 0.0 90.040215 0.0 90.041031 0.0 90.04184 0.0 90.042648 0.0 90.043457 0.0 90.044266 0.0 90.045082 0.0 90.045914 0.0 90.04673 0.0 90.047539 0.0 90.049942 38119.777344 90.054886 866827.125 90.062103 12037.24707 90.063713 0.0 90.064522 0.0 90.065338 0.0 90.066147 0.0 91.04702 0.0 91.047844 0.0 91.048668 0.0 91.052788 5179.425293 91.05864 32772.082031 91.065964 0.0 91.066788 0.0 91.067612 0.0 92.054878 0.0 92.055717 0.0 92.056557 0.0 92.059906 1120.004883 92.063293 0.0 92.064133 0.0 92.064972 0.0 93.06514 0.0 93.065994 0.0 93.066841 0.0 93.070251 1341.797485 93.073616 0.0 93.074471 0.0 93.075325 0.0 95.078926 0.0 95.079803 0.0 95.080681 0.0 95.081558 0.0 95.085075 35285.34375 95.093849 0.0 95.094734 0.0 95.095612 0.0 96.083145 0.0 96.084038 0.0 96.08493 0.0 96.089394 2502.584473 96.093903 0.0 96.094795 0.0 96.095688 0.0 97.095253 0.0 97.096161 0.0 97.097069 0.0 97.097977 0.0 97.101601 6018.091797 97.106094 0.0 97.107002 0.0 97.10791 0.0 109.093033 0.0 109.094116 0.0 109.095192 0.0 109.096275 0.0 109.101677 27871.083984 109.112404 0.0 109.113487 0.0 109.114563 0.0 110.097427 0.0 110.098518 0.0 110.099617 0.0 110.105095 2205.418945 110.110603 0.0 110.111702 0.0 110.112801 0.0 121.095047 0.0 121.096313 0.0 121.09758 0.0 121.102631 1312.437744 121.107674 0.0 121.10894 0.0 121.110207 0.0 123.108055 0.0 123.109352 0.0 123.110649 0.0 123.111946 0.0 123.118423 6038.51416 123.124962 0.0 123.126259 0.0 123.127548 0.0 124.079079 0.0 124.080391 0.0 124.081696 0.0 124.088257 1626.343506 124.093674 0.0 124.094986 0.0 124.096298 0.0 151.138855 0.0 151.14061 0.0 151.14238 0.0 151.149429 1836.812866 151.15831 0.0 151.16008 0.0 151.161835 0.0 159.183655 0.0 159.185562 0.0 159.187469 0.0 159.195099 1187.238037 159.202713 0.0 159.20462 0.0 159.206528 0.0 159.372421 0.0 159.374329 0.0 159.376236 0.0 159.383881 961.891479 159.391541 0.0 159.393448 0.0 159.395355 0.0 165.586716 0.0 165.58873 0.0 165.590759 0.0 165.598846 1019.933533 165.604889 0.0 165.606903 0.0 165.608932 0.0 183.156158 0.0 183.158508 0.0 183.160858 0.0 183.163208 0.0 183.174957 13107.114258 183.193497 0.0 183.195862 0.0 183.198212 0.0 184.163971 0.0 184.166351 0.0 184.168716 0.0 184.180573 1634.720825 184.190063 0.0 184.192429 0.0 184.194809 0.0 199.290848 0.0 199.293503 0.0 199.296173 0.0 199.306854 1150.125244 199.317657 0.0 199.320328 0.0 199.322998 0.0 214.084976 0.0 214.087952 0.0 214.090912 0.0 214.102798 1369.847534 214.114685 0.0 214.117661 0.0 214.120636 0.0 214.537308 0.0 214.540298 0.0 214.543274 0.0 214.555206 1085.268311 214.567215 0.0 214.570206 0.0 214.573181 0.0 229.688919 0.0 229.692215 0.0 229.695511 0.0 229.708725 1072.208496 229.721832 0.0 229.725143 0.0 229.728439 0.0 254.190125 0.0 254.193954 0.0 254.1978 0.0 254.213181 1210.830933 254.224274 0.0 254.228119 0.0 254.231964 0.0 271.286469 0.0 271.29068 0.0 271.294922 0.0 271.299164 0.0 271.320374 38636.164062 271.358459 0.0 271.362701 0.0 271.366943 0.0 272.127533 0.0 272.131805 0.0 272.136047 0.0 272.153076 1169.994385 272.17865 1194.018677 272.199951 1851.479736 272.223114 12713.545898 272.255341 0.0 272.259583 0.0 272.263855 0.0 272.268097 0.0 272.272369 0.0 272.276642 0.0 272.297943 17815.173828 272.323517 6825.40332 272.349091 0.0 272.353363 0.0 272.357605 0.0 273.160919 0.0 273.165192 0.0 273.169495 0.0 273.186615 1156.407471 273.203766 0.0 273.208038 0.0 273.229462 1492.918579 273.246582 0.0 273.250885 0.0 273.255157 0.0 273.268005 0.0 273.272308 0.0 273.276581 0.0 273.302307 4394.33252 273.31897 0.0 273.323273 0.0 273.327545 0.0 274.238525 0.0 274.242828 0.0 274.247131 0.0 274.251465 0.0 274.27298 17555.380859 274.303162 0.0 274.307465 0.0 274.311768 0.0 297.968201 0.0 297.973083 0.0 297.977966 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339716 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339716 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339716 SCANS=1311 79.054512 20372.242188 81.070435 512445.46875 82.073814 44501.03125 83.086052 537570.3125 84.089333 47273.875 85.065056 14500.238281 85.101654 1001065.0625 86.104988 65768.632812 90.055405 19356032.0 91.052513 105643.070312 91.058594 779323.125 92.059677 23895.138672 95.085899 1808150.75 96.08905 156169.96875 97.101456 240232.5 98.104889 12589.413086 99.080727 12131.141602 99.117203 55134.136719 103.743752 9817.751953 108.991661 11825.912109 109.101402 1431744.875 110.104942 132749.34375 118.086029 15246.042969 121.101295 11185.853516 123.116859 301929.3125 124.120224 53186.589844 135.116791 13073.066406 165.163696 202400.625 166.166718 15717.547852 183.174179 2653913.5 184.177582 427699.84375 200.200745 159917.84375 201.20343 13999.292969 212.200607 914813.6875 213.203613 150469.734375 226.216232 59196.429688 226.252411 12802.364258 227.219009 14462.367188 230.211823 14299.519531 234.409332 11241.269531 240.231812 582860.0625 241.235168 188842.703125 254.211121 4792397.5 255.214462 1050509.125 256.216797 54763.589844 265.849976 11624.862305 271.273804 213169.53125 272.221558 1302666.125 272.277588 51610.675781 273.14978 15537.767578 273.18811 38881.292969 273.224487 287084.4375 274.27301 13346.951172 END IONS BEGIN IONS TITLE=CCMSLIB00016339717 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339717 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339717 SCANS=1312 76.039986 14598.950195 79.054771 8369.169922 81.070374 88474.523438 82.073723 7779.717773 83.085983 72081.53125 84.089195 3448.841064 85.065262 10179.608398 85.101601 113763.601562 86.104828 11860.609375 87.06826 6456.100586 90.055344 3519824.75 91.052643 14466.847656 91.058571 129891.359375 92.05957 7536.934082 93.070198 15885.075195 95.049637 3089.211426 95.085846 199596.953125 96.089073 20141.804688 97.065018 7937.556641 97.101501 45161.03125 98.104904 2322.044922 99.044151 2770.762451 99.080727 8635.553711 99.11718 3186.634521 101.059982 2082.474854 104.260017 1548.272217 105.070076 9018.436523 107.085854 14825.714844 109.06498 3074.510498 109.101326 128411.75 110.104767 15836.569336 111.080475 6125.523438 111.116692 13664.737305 113.095985 3162.811279 119.085815 16384.890625 120.088272 1933.541626 121.101334 14403.507812 122.104713 2042.691528 123.079956 2401.102783 123.116768 37127.828125 124.120369 5579.450684 125.0961 7060.475098 127.11158 1731.880615 129.09166 1553.555298 131.085709 7347.938477 133.065048 2644.455078 133.101074 15444.415039 134.104263 2624.28125 135.081116 1870.30835 135.116714 22042.310547 136.119598 1985.115723 137.095795 2321.565918 137.131943 11165.268555 139.111694 2975.134277 141.091049 1338.95813 143.085541 2998.268066 145.100983 10656.40918 147.080368 7712.880371 147.11673 12583.532227 149.096497 2951.604004 149.132187 6118.156738 151.112106 3352.115723 151.148193 2676.854736 153.090637 1653.117554 153.126892 2901.496094 155.085526 1835.472656 155.106796 2110.512207 156.174667 7380.053223 157.100815 3553.020508 158.189896 6429.885254 159.116638 9812.383789 159.193771 6029.945312 161.132278 11786.455078 162.135727 1764.464233 163.147598 11777.885742 165.127502 1574.563599 165.1633 9110.038086 166.166458 1628.116821 170.189941 6307.139648 171.116119 5158.993652 171.192841 2734.644531 173.131927 6985.012695 175.074631 1590.229736 175.148285 7102.321289 181.158707 2817.23999 183.174103 69019.796875 184.177658 13777.21875 189.111313 1761.500244 189.1633 3064.250732 191.178711 1938.99231 193.195251 2360.765625 197.132492 1810.498901 203.126434 1684.21582 207.21167 1879.298584 211.809952 1499.964355 212.200317 44459.753906 213.16333 3430.431152 215.143692 1621.143433 215.179108 2346.789307 217.19487 16891.873047 218.198059 6379.183105 226.216278 7608.977539 227.141922 1841.496826 227.178711 5443.179199 227.218796 1658.551758 230.247559 10913.681641 231.249908 5645.783203 235.205276 9762.540039 236.209106 1857.94458 239.211609 2852.799316 240.231766 283811.40625 241.235046 99471.648438 242.23822 9525.612305 254.213287 15372.808594 254.247086 43362.210938 254.285049 2588.966309 255.136917 2052.359131 255.173248 6290.041016 255.211105 7057.129883 255.250793 13860.931641 271.205536 3484.327637 271.237671 12087.974609 271.27356 104712.0625 271.318176 286576.65625 272.165039 2688.280029 272.198669 2216.867188 272.221527 69764.78125 272.293854 119178.460938 272.32193 64180.417969 273.14798 6954.650879 273.183899 14756.524414 273.227661 23203.705078 273.254395 5138.527832 273.297546 32295.457031 273.326172 5841.570312 274.181793 3148.622559 274.237976 1775.888672 274.273071 8080.353516 END IONS BEGIN IONS TITLE=CCMSLIB00016339718 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339718 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339718 SCANS=1313 76.036522 1667.508423 76.040527 6404.300293 76.076302 51555.414062 77.080147 1623.022339 79.05468 8284.049805 81.066086 2452.383057 81.070442 47741.699219 82.074585 6216.901855 83.050377 1986.840332 83.086067 38553.933594 84.085808 987.124878 84.090164 5671.164551 85.029488 1503.972168 85.065468 9606.774414 85.1017 17950.623047 86.105576 1246.070923 87.045647 1381.59314 88.076439 1007.13446 90.05545 419956.96875 90.401276 1008.131836 90.436287 1063.819336 91.054642 3526.935059 91.059784 16674.476562 92.059807 1006.949158 93.070297 14748.426758 94.074371 1596.591675 95.050316 1617.641724 95.080467 4100.25 95.08596 74081.0625 96.089241 11235.401367 97.066223 6355.453125 97.101585 34776.074219 98.105988 4397.437988 99.04509 1512.954468 99.082008 6045.970215 101.060577 1427.875854 105.070183 12211.371094 106.074196 1111.181152 107.085793 18248.734375 108.090385 4099.432129 109.066254 5097.865234 109.094757 3058.332275 109.101448 51706.261719 110.104782 8093.184082 111.045692 1128.9552 111.081497 2417.254395 111.117157 16723.646484 112.121407 2149.791992 113.061234 1905.950806 113.097496 4504.015137 119.08712 17283.964844 121.10125 20669.609375 122.105713 3471.251709 123.081963 5723.571289 123.116982 20499.816406 124.121536 2175.570557 125.097763 5545.495117 125.133537 4211.268066 127.076256 1187.536743 131.087418 1680.812988 133.101181 24145.216797 134.105331 3997.366699 135.081131 1198.178711 135.116913 21178.677734 136.121002 3232.272217 137.098022 7228.686523 137.134232 8029.418945 138.101151 2053.778564 138.136993 1353.501221 139.113449 5996.018555 141.092331 2075.048828 145.10318 5536.749023 147.116745 15973.954102 148.121338 2469.129639 149.096634 1158.19397 149.134094 6242.39209 151.111633 8144.06543 151.150223 6433.919922 152.151642 1311.90271 153.129517 4205.840332 155.108032 1690.473999 157.102386 2132.745605 159.119202 5470.626953 159.194855 1358.569824 161.097672 1713.187012 161.132294 16871.8125 162.138031 4818.518066 163.150299 4063.5 165.129669 7064.566406 165.16539 1563.050659 167.5569 984.177002 171.118866 2404.710693 171.140518 1201.26416 173.134644 5155.53418 175.148209 7837.816406 179.14566 2394.965088 183.174149 8341.505859 185.133286 1148.571045 187.150192 1308.10022 189.113678 1411.59436 189.166504 5922.483398 191.182083 4406.991211 193.159698 1319.168579 193.197708 5022.495605 199.150742 1987.530396 203.128448 1777.539551 207.213562 5079.996582 208.216217 1457.62854 215.181274 2024.016602 217.19516 33633.617188 218.19838 13160.714844 235.205673 22197.396484 236.208832 8680.714844 254.247284 14404.061523 255.177811 1319.453735 255.213547 3833.824463 255.255264 1934.968384 271.231232 16011.271484 271.318359 29075.015625 272.176758 1449.487061 272.229401 14691.982422 272.262207 12871.754883 272.327209 3978.179932 273.153412 8648.251953 273.188629 12809.273438 273.226105 20515.105469 273.265015 3844.499268 274.157288 2073.366211 274.185974 4728.555664 274.273987 16260.118164 END IONS BEGIN IONS TITLE=CCMSLIB00016339719 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339719 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339719 SCANS=1314 55.055061 50831.472656 55.282288 7387.270996 55.593189 6381.855957 57.070595 358403.4375 58.073837 13618.016602 62.060738 61424.453125 67.054733 64446.472656 69.070595 34290.636719 69.294182 66167.21875 71.086075 156859.8125 72.089523 8680.807617 79.054977 9733.542969 80.011055 7511.911133 81.070427 65540.96875 83.086113 52722.8125 85.101654 65683.914062 88.07589 7880.627441 90.055374 2736628.0 91.058731 70628.375 95.08593 141901.5625 96.044388 7397.865234 96.572861 12743.458008 97.101479 11003.763672 99.623978 6733.500488 105.070114 10092.966797 109.101379 72541.945312 121.028595 30226.925781 135.117813 7669.498535 151.038483 8084.82373 157.002823 7196.055664 167.033951 15790.250977 183.174469 45176.695312 183.45459 6974.823242 197.043304 10120.163086 235.205963 8200.348633 251.204895 7085.479492 257.415649 6921.005859 270.27774 8348.244141 270.314545 7060.316406 271.16861 11294.458984 271.226624 28345.078125 272.222137 102465.90625 272.294403 450466.5625 273.223267 12895.583008 273.297821 78109.476562 274.274078 11711.443359 END IONS BEGIN IONS TITLE=CCMSLIB00016339720 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339720 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339720 SCANS=1315 55.018509 2253.551025 55.054966 13607.59375 57.034153 1400.732666 57.070602 74540.453125 57.073421 3203.279541 58.074032 2436.008545 60.045193 1975.81958 62.060757 12416.40332 64.164757 1304.771973 67.054878 19983.240234 69.034042 1376.367188 69.070534 18976.738281 70.065559 1896.805054 70.073723 1560.074219 71.049873 5873.782715 71.086121 35751.859375 72.045044 9218.022461 72.089226 1275.01355 74.060532 2042.204224 78.539101 1575.466797 79.054771 6467.678223 81.070297 20215.148438 83.049774 1353.955566 83.085953 13928.820312 85.065292 2431.900146 85.101646 18921.113281 86.060196 1783.892944 86.096626 1412.665527 88.075729 2669.016602 90.055374 354395.3125 91.054222 2462.899902 91.058838 9223.383789 93.070236 7918.019531 95.085869 30606.507812 96.089218 2206.735596 96.578278 1635.245117 97.101494 6758.240234 97.966537 1519.204468 99.080727 2048.859619 105.070145 7587.313965 107.085892 6192.895508 107.994675 1279.142212 108.044487 1730.953857 109.101715 15424.217773 111.044624 1737.150757 111.11734 2133.254395 113.190651 1473.175415 117.070221 1965.998779 119.085518 2969.838867 121.028496 14238.0625 121.064812 3304.409912 121.101311 3216.311768 123.116882 7387.164551 124.086586 1896.758667 129.069916 1425.588257 131.085754 2711.564941 133.06485 1613.016724 133.101181 2759.963623 135.116943 3322.924316 143.08606 1671.606323 145.101044 3038.657959 147.117096 1614.457031 148.086716 1944.814941 155.085846 1524.069336 155.974442 6014.415527 157.10144 2005.10437 161.131561 1858.80835 166.050125 2177.188721 167.033646 8152.688965 183.174271 2346.973877 197.043884 2278.36084 197.132034 1749.829468 215.956421 1840.648071 217.194473 2823.201904 229.443161 1908.418213 229.86322 1535.162476 229.945358 1402.098267 235.205154 2434.024658 238.449738 2427.914795 244.263077 13912.611328 245.267014 2376.494141 249.956619 1713.730835 254.24678 11111.501953 255.174393 6574.501465 263.442657 1539.457764 270.280731 1411.298462 270.314819 9769.47168 271.167572 2933.733154 271.22757 3032.038086 271.318207 1903.075562 271.98288 2814.826172 272.222656 13467.336914 272.25824 49094.125 272.29425 27201.099609 273.162048 19531.353516 273.187988 8968.90625 273.22168 3281.282715 273.260162 6775.210938 273.296997 6503.112793 274.092926 3231.742188 274.157471 2419.189941 274.273346 19155.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016339721 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339721 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339721 SCANS=1316 55.054993 24455.578125 56.788391 2328.297607 57.070606 183678.984375 58.065693 2504.861084 58.074005 5670.670898 60.045132 3318.635986 62.060707 33060.773438 65.577446 2417.094238 66.515594 2336.664307 67.054771 35039.417969 69.070503 16656.527344 71.049767 3871.090088 71.086128 75820.742188 71.089745 4474.25293 72.045067 3225.050049 81.034286 5194.288086 81.070343 39567.0 83.085899 26007.050781 85.10154 42564.734375 88.076218 4350.89502 90.055351 1400272.75 91.053787 4235.171875 91.05526 4474.884277 91.058975 29352.535156 93.070229 13716.374023 95.049866 3751.343506 95.085846 81598.9375 96.575844 12541.944336 97.101448 11287.521484 105.070229 10550.210938 105.878311 2591.535889 107.085632 3141.380615 109.10144 41854.4375 117.070923 3656.953613 119.08493 3376.189697 121.028664 22049.998047 121.065117 3395.163086 121.101311 4765.214844 123.117157 5039.501953 125.643005 2865.949707 129.070419 3859.911377 131.085464 4375.227539 133.101318 3657.727539 135.116241 3377.697021 157.101593 4846.145508 159.118347 2564.639893 167.034134 10355.602539 183.174622 21559.529297 244.26358 4219.229004 254.211823 4554.453125 254.248367 12869.855469 254.282913 2583.310547 270.24765 2641.865479 270.278625 24979.037109 270.314789 6152.623535 271.280029 4487.53418 272.152435 2542.951172 272.22226 49492.449219 272.25827 23021.580078 272.294159 154253.171875 273.162445 6046.546875 273.186768 11484.998047 273.222321 15516.09082 273.259888 4914.898926 273.297852 30182.244141 274.091919 12766.611328 274.274445 20138.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016339722 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339722 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339722 SCANS=1317 78.904472 7426.65918 81.070419 287112.03125 82.073784 30610.259766 83.086021 269930.78125 84.088867 8341.681641 85.065056 17954.185547 85.101669 605790.125 86.105034 43303.195312 89.060181 35140.007812 90.055397 25282736.0 90.639236 6533.053223 91.052597 114737.945312 91.058571 986085.4375 91.778656 6783.07666 92.059586 62341.292969 93.070358 10226.254883 95.085884 1021496.4375 96.089149 77913.390625 97.101448 145201.75 98.105026 7742.729004 99.080605 15608.164062 99.117325 16903.261719 109.101387 618055.1875 110.104797 68472.304688 123.116814 119350.195312 131.510742 6976.140625 133.085831 14716.083008 133.101654 9723.59668 159.193527 10424.888672 165.163803 64380.675781 165.669907 8462.696289 166.166428 7770.716309 183.17424 504087.8125 184.177368 64769.527344 213.987076 6892.467285 254.211243 39187.617188 255.109573 7474.720215 271.318268 517955.09375 272.221649 555784.1875 272.321625 139744.75 273.224701 137841.046875 293.618317 7688.292969 END IONS BEGIN IONS TITLE=CCMSLIB00016339723 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339723 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339723 SCANS=1318 55.018604 5458.388184 55.055027 24691.03125 57.070625 179083.71875 58.065861 2421.460693 58.074009 9818.100586 60.045177 15788.051758 62.060749 41685.804688 63.339687 2034.913452 66.024391 2563.175293 66.630508 2288.601807 67.054878 36780.765625 68.05806 3374.409912 69.070587 23271.167969 70.065819 2978.246338 70.069519 11123.268555 70.382179 2260.363281 71.049728 4171.09375 71.086159 98481.21875 72.045067 17002.195312 72.089554 3541.893311 74.060661 9726.150391 79.054771 12548.020508 81.034187 3915.081543 81.07045 44754.835938 83.085884 18327.484375 84.045174 2981.987061 85.028778 3704.121826 85.065247 3454.914307 85.101646 49533.445312 86.096901 2516.033203 88.076004 5673.797363 89.06002 3099.508789 89.423431 2976.45166 90.055397 1195399.625 91.049835 3802.175781 91.054466 9147.158203 91.059128 31284.03125 93.070328 15374.273438 94.065529 2152.309814 95.049606 10230.532227 95.085953 78573.203125 95.312935 2144.151611 96.045059 5027.006836 96.089226 3712.41748 96.575493 3054.862061 97.02858 3135.993408 97.06517 2780.268555 97.101646 14027.711914 100.075783 2643.249512 102.091545 2424.841797 103.03849 2565.956787 105.034073 2997.299072 105.070305 10160.450195 106.065407 4015.019775 107.085732 4844.370605 108.045105 4221.478027 109.101402 33226.777344 110.060196 2498.57959 111.044899 3580.546143 117.070152 8893.756836 119.085609 4285.445801 120.044701 3095.163086 121.028442 44250.621094 121.064949 9570.875977 121.101334 3464.640381 123.044266 2942.305176 123.116928 4799.564453 124.039574 2668.567383 125.023834 2994.157227 129.069824 9571.083008 130.45697 2139.164795 131.086212 4458.18457 133.101685 3306.786621 138.055008 2777.733398 143.085709 9162.791992 145.101379 3143.77124 147.081406 2903.570312 150.054718 5160.157227 151.039001 9739.303711 154.049927 2792.108887 157.101181 3795.26123 161.132706 3709.382812 166.050568 2847.744385 167.033722 21010.880859 171.117691 3334.026855 172.059845 4392.002441 179.033249 4881.875 183.174728 18495.859375 185.09584 3471.033447 195.118607 2291.436035 196.060822 4062.244873 197.044617 21474.345703 212.237198 11276.669922 217.196442 2574.459229 218.48587 2628.41748 239.158401 2868.11084 244.264435 22759.683594 245.266342 2948.56665 253.15976 2601.659668 254.215302 2297.363037 254.246933 17335.988281 254.285233 4996.456055 255.174591 4237.312012 270.279968 4337.377441 270.315765 4759.37207 271.168274 10337.961914 272.222046 40464.828125 272.258728 57800.0 272.294556 183883.515625 273.161713 21577.300781 273.187714 13580.019531 273.22583 16637.154297 273.259949 15465.325195 273.29715 35354.484375 274.092407 30002.914062 274.273102 35098.996094 280.570984 3101.589111 END IONS BEGIN IONS TITLE=CCMSLIB00016339724 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339724 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339724 SCANS=1319 76.563629 1037.282349 81.071121 5178.197754 83.086525 2009.927734 85.065727 1264.317627 85.101646 6641.401367 87.365021 822.821838 88.076653 951.055603 88.23967 986.708679 90.05014 5727.702637 90.055412 125291.445312 91.059677 4707.901367 95.085838 11945.884766 96.089859 1149.622925 97.065582 1480.665283 97.102455 1402.77417 106.087257 1270.607056 106.413582 915.992615 109.10154 10442.013672 111.081589 920.766052 123.118301 3824.148438 125.745163 958.86908 130.059753 1040.254028 147.118256 1050.772949 150.104248 4467.945801 183.176788 5781.19873 186.129456 1170.865112 195.138779 1072.307251 203.145416 2136.85083 230.143372 2100.72998 255.178101 1133.724243 256.266144 1154.947266 271.174835 1003.966797 271.322723 5788.285645 272.126373 1230.172241 272.153748 3762.949463 272.26236 1089.064453 272.298462 7310.515137 272.323975 1332.460571 273.093475 17739.134766 273.145081 2003.192383 273.189148 7587.716797 273.224854 6817.375488 273.300659 1575.718506 274.19281 1432.806152 274.273773 33858.125 279.705048 1030.796265 END IONS BEGIN IONS TITLE=CCMSLIB00016339725 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339725 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339725 SCANS=1320 74.253357 0.0 74.253967 0.0 74.25457 0.0 79.050751 0.0 79.051422 0.0 79.052086 0.0 79.054756 1850.643066 79.057373 0.0 79.058037 0.0 79.058708 0.0 81.065125 0.0 81.065819 0.0 81.066513 0.0 81.0672 0.0 81.070663 24286.705078 81.075516 0.0 81.07621 0.0 81.076904 0.0 81.077599 0.0 82.069229 0.0 82.069939 0.0 82.070641 0.0 82.074165 2254.947021 82.076889 0.0 82.077591 0.0 82.0783 0.0 83.080521 0.0 83.081238 0.0 83.081955 0.0 83.082672 0.0 83.086266 16933.03125 83.09137 0.0 83.092087 0.0 83.092804 0.0 83.093529 0.0 84.085175 0.0 84.085907 0.0 84.086639 0.0 84.089569 1015.662781 84.092484 0.0 84.093216 0.0 84.093948 0.0 85.06044 0.0 85.061188 0.0 85.061935 0.0 85.065651 3930.718994 85.069359 0.0 85.070099 0.0 85.070847 0.0 85.096153 0.0 85.096901 0.0 85.097649 0.0 85.098389 0.0 85.101372 16021.331055 85.10659 0.0 85.10733 0.0 85.108078 0.0 85.108818 0.0 87.108055 0.0 87.108826 0.0 87.109596 0.0 87.113449 990.266113 87.116524 0.0 87.117294 0.0 87.118065 0.0 90.038658 0.0 90.039467 0.0 90.040276 0.0 90.041092 0.0 90.041901 0.0 90.042709 0.0 90.043518 0.0 90.044327 0.0 90.045143 0.0 90.045952 0.0 90.046761 0.0 90.047569 0.0 90.048386 0.0 90.049194 0.0 90.050003 0.0 90.050812 0.0 90.051628 0.0 90.051704 0.0 90.055756 618421.875 90.064598 0.0 90.065407 0.0 90.066216 0.0 90.067024 0.0 90.069458 0.0 90.070274 0.0 90.071083 0.0 90.071892 0.0 90.072701 0.0 90.073517 0.0 90.074326 0.0 90.075134 0.0 90.075951 0.0 90.076759 0.0 90.077568 0.0 90.078377 0.0 90.079193 0.0 90.080002 0.0 90.080811 0.0 90.081627 0.0 90.082436 0.0 90.083237 0.0 90.084053 0.0 90.084862 0.0 90.08567 0.0 91.047905 0.0 91.048729 0.0 91.049553 0.0 91.053673 3409.479004 91.058701 26651.59375 91.066025 0.0 91.066849 0.0 91.067673 0.0 93.064301 0.0 93.065155 0.0 93.06601 0.0 93.071114 4184.608887 93.074478 0.0 93.075325 0.0 93.07618 0.0 95.078918 0.0 95.079796 0.0 95.080673 0.0 95.081558 0.0 95.085953 43034.53125 95.092987 0.0 95.093872 0.0 95.094749 0.0 95.095634 0.0 95.096512 0.0 96.084053 0.0 96.084946 0.0 96.085838 0.0 96.090309 4619.142578 96.094765 0.0 96.095657 0.0 96.096558 0.0 97.058929 0.0 97.059837 0.0 97.060738 0.0 97.065277 1879.779785 97.068932 0.0 97.069832 0.0 97.07074 0.0 97.094337 0.0 97.095238 0.0 97.096146 0.0 97.097054 0.0 97.101593 15248.818359 97.109734 0.0 97.110641 0.0 97.111549 0.0 98.099388 0.0 98.100304 0.0 98.101227 0.0 98.105835 1305.864258 98.10952 0.0 98.110443 0.0 98.111359 0.0 99.075233 0.0 99.076164 0.0 99.077103 0.0 99.081779 1899.379395 99.085487 0.0 99.086426 0.0 99.087357 0.0 105.065086 0.0 105.066109 0.0 105.067131 0.0 105.07122 1780.312134 105.076317 0.0 105.077339 0.0 105.078362 0.0 107.078362 0.0 107.079407 0.0 107.08046 0.0 107.086769 4359.433105 107.090881 0.0 107.091927 0.0 107.092979 0.0 109.092697 0.0 109.093781 0.0 109.094856 0.0 109.09594 0.0 109.101341 29699.708984 109.111122 0.0 109.112198 0.0 109.113281 0.0 109.114365 0.0 110.098312 0.0 110.099411 0.0 110.100502 0.0 110.105988 4369.717773 110.111458 0.0 110.112556 0.0 110.113647 0.0 111.074524 0.0 111.075638 0.0 111.076744 0.0 111.081192 1336.012939 111.086739 0.0 111.087852 0.0 111.088966 0.0 111.110069 0.0 111.111176 0.0 111.112289 0.0 111.113403 0.0 111.117844 3986.803467 111.121902 0.0 111.123016 0.0 111.124123 0.0 121.091995 0.0 121.093254 0.0 121.094521 0.0 121.095787 0.0 121.100838 7616.789062 121.108612 0.0 121.109871 0.0 121.111137 0.0 123.10775 0.0 123.109047 0.0 123.110344 0.0 123.116821 11148.949219 123.127129 0.0 123.128426 0.0 123.129723 0.0 124.079964 0.0 124.081276 0.0 124.082588 0.0 124.08783 1282.242798 124.093071 0.0 124.094383 0.0 124.095695 0.0 124.112747 0.0 124.114059 0.0 124.115364 0.0 124.121925 1674.529541 124.128479 0.0 124.129791 0.0 124.131104 0.0 125.087669 0.0 125.088997 0.0 125.090324 0.0 125.096962 1889.798706 125.103554 0.0 125.104881 0.0 125.106209 0.0 133.057098 0.0 133.058563 0.0 133.060013 0.0 133.067291 1431.165771 133.07312 0.0 133.07457 0.0 133.076035 0.0 133.093506 0.0 133.094971 0.0 133.09642 0.0 133.102249 3627.39502 133.109512 0.0 133.110977 0.0 133.112427 0.0 135.071259 0.0 135.072754 0.0 135.074249 0.0 135.081696 1302.396484 135.086487 0.0 135.087982 0.0 135.089478 0.0 135.10585 0.0 135.107346 0.0 135.108841 0.0 135.110321 0.0 135.117767 8855.966797 135.127853 0.0 135.129349 0.0 135.130829 0.0 137.114761 0.0 137.116272 0.0 137.117798 0.0 137.123886 1112.69165 137.134552 3803.093262 137.14064 0.0 137.142166 0.0 137.143677 0.0 139.102203 0.0 139.10376 0.0 139.105316 0.0 139.113098 1790.617065 139.119308 0.0 139.12088 0.0 139.122437 0.0 141.118881 0.0 141.120468 0.0 141.122055 0.0 141.128418 1343.054932 141.136398 0.0 141.138 0.0 141.139587 0.0 147.105286 0.0 147.106979 0.0 147.108673 0.0 147.11882 3664.712891 147.125656 0.0 147.12735 0.0 147.129044 0.0 149.12114 0.0 149.122879 0.0 149.124603 0.0 149.13324 2119.279053 149.141861 0.0 149.1436 0.0 149.145325 0.0 151.138107 0.0 151.139877 0.0 151.141632 0.0 151.148697 1317.425415 151.155731 0.0 151.157501 0.0 151.159256 0.0 153.115387 0.0 153.117172 0.0 153.118973 0.0 153.12796 2270.395752 153.136993 0.0 153.138794 0.0 153.140594 0.0 158.544693 0.0 158.546585 0.0 158.548477 0.0 158.556046 1347.040405 158.563614 0.0 158.565506 0.0 158.567398 0.0 161.120621 0.0 161.122559 0.0 161.124496 0.0 161.134201 3835.956543 161.14389 0.0 161.145828 0.0 161.147766 0.0 163.135483 0.0 163.137451 0.0 163.139435 0.0 163.141403 0.0 163.149323 3617.146729 163.159271 0.0 163.16124 0.0 163.163223 0.0 165.115982 0.0 165.117996 0.0 165.12001 0.0 165.128052 997.910706 165.136154 0.0 165.138168 0.0 165.140182 0.0 174.059113 0.0 174.061279 0.0 174.063461 0.0 174.072174 993.406128 174.080887 0.0 174.083054 0.0 174.085236 0.0 177.420059 0.0 177.422302 0.0 177.424545 0.0 177.433517 946.954102 177.439835 0.0 177.442078 0.0 177.444321 0.0 183.157043 0.0 183.159393 0.0 183.161743 0.0 183.164093 0.0 183.173508 9815.944336 183.187958 0.0 183.190323 0.0 183.192673 0.0 183.195023 0.0 184.165512 0.0 184.167877 0.0 184.170242 0.0 184.179733 1021.451843 184.18927 0.0 184.19165 0.0 184.194016 0.0 195.124054 0.0 195.126648 0.0 195.129227 0.0 195.139572 1221.509888 195.152481 0.0 195.15506 0.0 195.157654 0.0 202.922806 0.0 202.925552 0.0 202.928299 0.0 202.93103 0.0 202.942001 4713.228516 202.95575 0.0 202.958496 0.0 202.961243 0.0 207.192383 0.0 207.195221 0.0 207.198044 0.0 207.212189 1813.973022 207.226334 0.0 207.229156 0.0 207.231979 0.0 211.189941 0.0 211.192856 0.0 211.19577 0.0 211.207413 1010.682739 211.219101 0.0 211.222 0.0 211.224915 0.0 217.177414 0.0 217.18045 0.0 217.183487 0.0 217.198669 2245.609131 217.213867 0.0 217.216904 0.0 217.21994 0.0 230.120911 0.0 230.124222 0.0 230.127533 0.0 230.140778 1200.291504 230.154007 0.0 230.157318 0.0 230.160645 0.0 237.165985 0.0 237.169449 0.0 237.172913 0.0 237.186768 1891.926514 237.204102 0.0 237.207565 0.0 237.224884 1962.562866 237.242218 0.0 237.245682 0.0 237.249146 0.0 240.93457 0.0 240.938126 0.0 240.941666 0.0 240.959412 1268.187866 240.973633 0.0 240.977188 0.0 240.980728 0.0 253.196274 0.0 253.200089 0.0 253.203918 0.0 253.219193 1302.270508 253.234482 0.0 253.238312 0.0 253.242126 0.0 255.172028 0.0 255.175903 0.0 255.179764 0.0 255.199097 2077.291748 255.218491 0.0 255.222351 0.0 255.226227 0.0 258.948395 0.0 258.952362 0.0 258.956299 0.0 258.972137 1320.525757 258.987915 0.0 258.991882 0.0 258.995819 0.0 271.200562 0.0 271.204773 0.0 271.209015 0.0 271.230194 3701.783691 271.247162 0.0 271.251404 0.0 271.255646 0.0 271.285309 0.0 271.289551 0.0 271.293793 0.0 271.298035 0.0 271.319214 16004.228516 271.353119 0.0 271.357361 0.0 271.361603 0.0 272.122162 0.0 272.126434 0.0 272.130707 0.0 272.151978 1922.785522 272.177551 1634.082764 272.189636 0.0 272.193878 0.0 272.198151 0.0 272.202423 0.0 272.223724 12565.182617 272.249969 0.0 272.254211 0.0 272.258484 0.0 272.262756 0.0 272.266998 0.0 272.271271 0.0 272.275513 0.0 272.296844 2186.5625 272.32666 4259.181641 272.347992 0.0 272.352264 0.0 272.356506 0.0 273.121277 0.0 273.125549 0.0 273.129852 0.0 273.151245 4786.375 273.184448 7133.952637 273.228333 4370.964355 273.24585 0.0 273.250122 0.0 273.254395 0.0 274.242554 0.0 274.246857 0.0 274.25116 0.0 274.272705 20508.052734 274.311493 0.0 274.315796 0.0 274.320099 0.0 297.967804 0.0 297.972687 0.0 297.97757 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339726 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339726 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339726 SCANS=1321 77.356422 1242.723267 77.505302 992.475159 79.054741 2196.805664 81.070389 50425.617188 82.073883 2326.541748 83.080978 1766.973145 83.086006 51369.867188 84.081177 5284.594238 84.089462 5213.933105 85.065269 7244.704102 85.101616 74773.773438 86.096733 2054.888428 86.105064 6404.168945 90.055367 1395506.5 91.052658 6343.957031 91.05867 49133.546875 91.926064 1715.803345 92.05954 3069.278076 93.070183 7285.953125 95.049561 1975.799805 95.085846 131728.34375 95.328537 1112.062256 96.089134 12261.098633 97.064857 1534.602783 97.101547 29412.53125 98.10498 1289.041992 99.080818 5921.641602 99.117249 2775.919678 101.060333 2232.967773 105.07 6177.32373 107.0858 10971.394531 109.101334 110298.078125 110.104691 13504.458984 111.08033 1709.726807 111.116798 5107.675781 112.955269 1337.603882 113.09671 1368.845337 113.132721 1394.69519 118.086235 6149.467773 119.08564 6635.137207 121.101196 6100.210449 123.116829 26257.613281 124.120491 1948.643799 125.096275 2894.421143 128.143402 1559.713989 133.101242 7898.755859 135.116669 4915.128418 135.538925 1188.102417 137.132507 3051.18042 142.158279 2143.884277 145.101059 6934.149414 147.116623 7520.436035 149.096497 1897.457397 149.132675 1473.675293 151.02774 1244.484619 156.1745 199181.078125 157.177902 27954.664062 158.190384 25835.806641 159.116608 2806.836914 159.193604 35831.871094 160.169281 16717.269531 160.197281 2351.460449 161.132523 6464.824707 163.111725 2084.41748 165.163483 13104.305664 166.168015 2503.813721 167.68924 1375.526978 171.116882 2552.468018 173.132248 2590.63501 175.111557 2197.123535 175.148468 1850.522583 181.034195 2326.781494 183.174118 186433.671875 184.177475 23732.046875 187.224289 2055.628418 191.141495 1360.156982 199.045151 5045.740723 200.20079 18783.580078 203.143066 5810.217773 207.050278 2387.467285 211.205215 2900.868652 212.200485 66811.601562 213.161026 1449.178711 213.20369 11478.978516 217.194717 7294.723633 218.198212 2908.2854 226.216415 6647.058594 227.141449 2098.132812 230.247513 15981.012695 231.138916 2031.564331 231.251129 2289.192871 235.20462 1830.262573 236.207901 1663.934326 237.184418 2446.950684 238.25325 1548.719238 240.231842 54345.109375 241.235107 20389.523438 242.248291 16227.663086 243.250717 5372.555176 251.075714 2430.300049 254.210999 341941.28125 254.282288 10582.039062 255.175247 3021.85083 255.214142 74461.859375 255.244583 2998.842529 255.286301 1904.39856 256.217804 2548.128174 271.31842 794579.5625 272.171326 3941.595459 272.222687 85294.726562 272.258331 31613.433594 272.294189 258483.484375 272.322144 162733.390625 273.147003 2894.479492 273.18457 19776.476562 273.224854 22373.851562 273.262146 7082.909668 273.297729 65421.484375 273.325531 11021.805664 274.188354 2507.965088 274.227997 1671.82373 274.273804 25082.650391 274.300598 2677.80835 END IONS BEGIN IONS TITLE=CCMSLIB00016339727 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339727 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339727 SCANS=1322 75.306953 1321.712158 77.954071 1125.43335 81.069923 2692.498047 83.08593 1490.347168 85.101166 2696.520264 90.054848 176088.28125 95.08551 7340.474121 109.100883 2926.243896 123.116425 1981.439209 132.044861 1600.715698 158.012161 1280.310059 168.867752 1373.109741 195.137756 8918.427734 206.255188 1412.136841 251.690521 1640.22583 254.247116 3276.467773 255.158966 7623.132812 272.175873 1822.133423 272.221344 1773.653564 272.294373 8277.182617 END IONS BEGIN IONS TITLE=CCMSLIB00016339728 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339728 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339728 SCANS=1323 76.040001 9613.800781 79.054756 7814.926758 81.070396 77455.726562 82.073868 5123.887695 83.049553 3193.311279 83.086029 48687.128906 84.089386 1707.954956 85.065262 23872.105469 85.09655 2764.770264 85.101654 75429.101562 86.104744 5904.169922 90.055374 2792783.0 91.053307 10522.917969 91.058693 104859.203125 92.059464 6987.583008 93.070259 43237.433594 95.049438 9347.5 95.085876 163755.28125 96.089111 16118.549805 97.065109 13701.888672 97.101456 33913.539062 97.107208 1984.334839 99.080635 12892.030273 99.117218 1679.938721 101.059677 1871.505981 104.070877 14999.585938 105.070007 33597.203125 106.072906 1378.424438 107.085762 44188.574219 108.088882 2200.866211 109.064888 12851.27832 109.101379 121094.101562 110.104958 11560.884766 111.08065 9962.237305 111.11705 3137.648193 113.096062 2399.741455 115.03949 1577.899414 117.070099 5903.03125 119.08567 41289.511719 120.088837 1359.276611 121.065063 2517.372803 121.101341 30826.902344 123.080757 6803.729004 123.116837 37213.050781 124.120811 2023.246704 125.059082 1439.981567 125.096115 9289.886719 127.075157 1766.583374 127.111839 20749.947266 128.115051 3101.789795 131.085236 17187.558594 133.101105 37153.636719 134.104431 1750.020874 135.080734 6035.63623 135.116608 30330.029297 136.120361 1898.875244 137.059433 1333.553101 137.095779 10110.25 137.132385 6195.509277 139.111633 2919.598877 141.090744 2476.430664 141.127441 4412.29248 143.085587 7763.790039 145.101166 27056.757812 147.080215 2396.341553 147.116531 47645.984375 147.127594 1915.147095 148.120453 5253.21582 149.096222 2315.395996 149.132401 17134.501953 151.112213 2137.746826 151.147736 2126.510498 153.127609 2806.255859 155.084946 1185.737427 155.106979 2246.785889 157.101364 17034.980469 157.112762 2240.377197 159.116577 94044.335938 160.120163 7192.73877 161.095917 3105.963135 161.13208 14900.429688 162.135117 2048.205078 163.075714 1527.118652 163.111633 5775.541504 163.14801 25397.21875 164.151215 1449.018311 165.127884 5563.541992 165.164001 7405.232422 167.144241 1473.891602 169.100937 1589.825439 171.116409 15921.212891 173.09639 2097.624756 173.132248 30967.273438 174.136292 2481.09082 175.07576 1495.765869 175.111984 6390.879883 175.147812 16467.953125 177.127548 2666.543945 177.163605 1520.33252 179.143265 1897.210815 181.157959 9557.958984 183.174225 52822.761719 184.177505 10031.820312 185.132477 11135.535156 187.112289 1786.45459 187.147797 12311.050781 189.127823 5762.973145 189.163467 94831.570312 190.166885 9535.047852 191.142822 9366.668945 191.178955 1844.649414 193.195663 1381.558716 197.133636 1736.266357 199.147949 22576.853516 200.151901 2027.065308 201.163132 2310.543945 203.069046 1551.701294 203.142532 8945.480469 203.179321 2642.872314 204.149551 2012.29248 205.158249 2179.573486 211.148102 1673.73645 213.163284 23483.505859 214.16806 2108.237061 215.146469 2334.22998 215.179169 65282.5 216.183334 8347.143555 217.159012 15185.754883 217.19487 2417.036377 218.198486 2561.8125 219.210754 2105.375488 223.95787 1187.663208 227.179703 5812.48877 227.20015 2154.2146 229.19397 10346.223633 230.248611 2284.529541 231.089615 1384.60083 231.175217 3090.830811 231.211258 2717.744385 232.212845 1384.882568 237.221146 2212.473389 240.231323 1679.872437 253.19577 2495.130859 254.211792 6353.05957 255.137299 2102.363525 255.172729 4706.532715 255.210907 52074.113281 255.235123 2674.529053 256.2146 5433.840332 271.190948 8234.354492 271.318207 56038.140625 271.346191 2345.854492 272.194977 6439.123535 272.222351 50090.503906 272.258728 77254.09375 272.293671 7963.814453 272.317078 10116.973633 273.148773 9245.558594 273.185883 12737.137695 273.221893 173877.90625 273.261139 16173.313477 274.18396 2552.254395 274.22522 24901.738281 274.272308 18081.232422 END IONS BEGIN IONS TITLE=CCMSLIB00016339729 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339729 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339729 SCANS=1324 75.032417 1138.549561 76.040504 2013.669922 79.055519 6792.671387 80.05542 1945.017944 80.090736 1126.686646 81.07045 70476.632812 82.074509 7248.365234 83.050369 1485.694458 83.086067 53969.96875 84.090057 5128.197754 85.065315 11199.923828 85.101677 87710.09375 86.105515 4483.931641 87.04528 1170.252441 89.060295 11318.397461 90.050079 151761.859375 90.055443 3244297.75 91.053558 13276.777344 91.058723 117997.828125 92.060265 6457.70166 93.070297 10812.375 95.080215 7899.410645 95.085938 166280.15625 96.089401 14542.008789 97.066071 6754.743652 97.101517 32588.117188 98.105247 2442.832031 98.842201 1469.236328 99.044678 1595.871216 99.081734 6376.731445 102.069084 1580.670776 105.07122 8702.899414 107.085899 24776.675781 109.094673 5411.20752 109.101433 111201.078125 110.104744 13801.329102 111.08181 8185.269043 111.118256 8487.612305 112.122017 1703.315918 113.097321 1922.025635 115.076324 1911.526245 117.071014 1615.424805 119.086922 8730.779297 121.101379 18637.978516 123.081734 2647.334473 123.116882 33293.148438 124.121239 2978.554199 125.097549 6212.057617 131.085327 10751.334961 133.064941 1974.191406 133.086166 4119.479492 133.092529 1780.046387 133.101166 14801.474609 135.082336 2042.81189 135.116867 14768.698242 137.097275 4964.757324 137.133621 5426.213379 139.113205 5472.65625 139.149582 1470.674438 143.087143 4792.772461 145.10141 12759.711914 147.117035 11268.53125 148.121689 4713.04541 149.097183 2625.46167 149.134186 8142.66748 151.113342 2693.119873 151.149414 1808.187866 153.128021 2069.917969 155.087097 2593.047363 157.102966 7116.796387 159.116867 8914.74707 161.097641 2513.773438 161.133942 5718.095215 163.148102 25598.464844 165.128586 3203.653809 165.165909 9763.357422 169.103226 2217.408203 171.118607 5551.253418 173.098572 1962.69165 173.132172 19001.003906 175.112808 2204.077881 175.14917 3660.422119 181.158966 15128.214844 183.118805 2475.885254 183.174316 56181.429688 184.178192 8766.257812 185.097565 1332.095825 185.135101 5252.555664 186.1297 1596.099487 187.113266 1350.218994 189.129333 1866.45813 191.145447 2686.51709 197.134293 2150.406982 199.150925 6212.101074 203.14476 2181.379395 209.155472 1483.71228 213.127457 1338.682739 213.165558 1808.585815 215.144913 2806.128662 215.18158 1839.975952 217.198364 10269.884766 218.202148 6804.42334 227.146027 2202.279297 227.183411 1995.403809 227.203537 5244.089355 235.208633 3044.085449 236.211441 1814.4729 237.167099 1536.329346 253.197311 2966.368652 254.215836 3114.040771 255.141739 2710.536377 255.176147 2314.639893 255.211685 14417.256836 256.136139 1346.220947 263.084412 1527.835693 271.173981 5705.866211 271.209259 16801.992188 271.318207 53014.546875 272.173615 5282.38916 272.223267 58983.183594 272.326508 9454.758789 273.096985 1792.978027 273.147095 11147.302734 273.185791 5957.185059 273.230591 24250.25 274.190979 2151.87207 274.219299 5536.093262 274.27356 16072.87207 END IONS BEGIN IONS TITLE=CCMSLIB00016339730 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339730 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339730 SCANS=1325 51.959171 969.336731 55.054688 9158.069336 57.07037 119469.835938 58.073788 1893.255737 60.220867 1229.644653 62.596649 1059.315674 67.054543 26285.564453 69.070183 2788.177002 71.049515 1398.350098 71.085838 79977.453125 72.089195 1547.437866 73.065109 8325.932617 74.096458 1459.974121 79.054688 1306.213989 81.070068 30356.240234 82.555344 1129.64209 83.08564 29127.947266 84.959808 4852.770996 85.06469 1668.53418 85.101295 57882.386719 90.054985 2088713.75 91.052513 2625.055664 91.058197 26563.183594 91.926285 1398.271973 91.931496 1584.676636 95.085541 80614.546875 96.088814 2276.297852 97.101257 9028.874023 99.11702 1319.474731 105.423843 1218.288574 109.028519 6551.251465 109.101234 55380.675781 120.531952 1253.580688 123.116585 12183.120117 139.038849 2086.329346 151.336258 1221.800171 155.975113 1603.752686 165.163757 2284.48999 183.174393 33870.011719 192.910873 6307.587891 199.096924 2385.67627 210.921768 2518.202393 238.915848 2810.127686 248.900879 2284.006104 254.211349 1849.917725 266.912628 2373.69873 271.153351 2815.184082 272.222229 25789.251953 273.222717 1367.952148 END IONS BEGIN IONS TITLE=CCMSLIB00016339731 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339731 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339731 SCANS=1326 81.070999 3625.050293 83.086678 3677.740479 84.694733 918.108704 84.819397 787.207031 85.065582 1089.014038 85.102516 6092.749512 90.047874 4089.936035 90.050133 6113.850586 90.055389 118337.789062 91.059746 5104.310547 95.086899 11335.652344 101.272659 1068.694458 106.087753 1039.161377 109.101448 7226.202148 110.105377 1096.763184 123.118279 2086.248535 145.10257 1147.214722 150.104477 3816.131104 155.830078 891.333008 157.636459 1053.465454 167.891296 985.861267 183.175842 2163.199707 184.385345 907.299072 203.146225 1592.01709 211.207108 953.115723 230.141205 1700.852295 232.170792 2135.160156 233.081848 987.905212 238.452362 1249.92688 256.267639 1221.846924 271.170532 1126.147949 271.323242 4561.754395 272.152985 2182.368896 272.269409 1338.649658 272.2995 4914.98291 273.098511 19619.423828 273.151062 4210.432129 273.189484 7284.17041 273.22525 8800.582031 274.104614 1307.083252 274.228424 1099.575439 274.273682 33212.242188 END IONS BEGIN IONS TITLE=CCMSLIB00016339732 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339732 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339732 SCANS=1327 76.039925 63588.660156 76.076202 1877.574585 79.054642 6051.119141 81.070389 76650.578125 82.073814 5705.508789 83.049721 1956.306152 83.086044 55876.285156 84.089272 2323.831787 85.065224 23355.496094 85.101639 90000.851562 86.105087 7778.163574 90.055397 3287906.25 91.052628 15199.900391 91.058586 127967.273438 92.059761 11425.408203 93.07029 12973.473633 95.049637 1878.244019 95.085907 177664.59375 96.089272 14822.276367 97.06498 9371.994141 97.101524 38809.476562 98.104767 5590.530762 99.044281 1219.481323 99.080681 9641.22168 99.11734 2142.277344 101.05983 5296.191895 103.075745 2698.269043 105.07003 7084.645508 107.086121 12282.878906 108.089027 1148.616089 109.101395 121604.0 110.104851 15202.147461 111.044983 1526.628296 111.080772 8454.017578 111.116989 8441.886719 112.335709 1272.418091 113.060181 1497.483154 113.096443 1687.888916 115.039482 1935.685791 119.085556 5541.09375 121.101395 14181.1875 123.116859 34442.9375 124.120659 2732.572266 125.096359 7691.831055 127.111427 2551.068848 128.114136 1632.652222 131.031509 1495.015137 131.085571 2222.346436 133.101181 5530.246582 134.10437 1806.555664 135.08049 1197.814331 135.116837 16852.769531 136.120636 2146.548096 137.132416 4996.401855 139.112244 2396.679443 141.127441 2177.202881 143.085632 2172.865479 145.101212 4919.768066 147.080368 2984.905029 147.116806 6910.815918 149.096451 1769.826294 149.132462 7865.934082 151.111572 2272.54541 153.126999 9247.923828 156.210144 1367.571533 157.10144 2637.154297 158.19017 6270.559082 159.117264 2600.740234 159.193375 7672.964844 161.096146 2146.919678 161.132675 4970.401855 163.147827 11424.585938 165.164047 7725.531738 171.116806 2581.55127 171.138428 6009.940918 173.132126 5825.830566 175.111649 1478.031738 175.148193 1529.138306 177.164093 5119.28418 181.158524 2967.426758 183.17424 57324.78125 184.177383 10851.913086 185.132401 1619.433838 186.127243 2381.469238 189.164215 1535.025024 195.17453 2826.385986 197.189774 5046.54248 199.147827 1785.715088 203.142883 1962.122559 203.179794 2325.54248 211.205887 1979.141235 213.164932 1584.358887 213.18512 2560.202148 215.180038 1487.825195 217.142181 1376.865967 217.194626 2376.866699 218.199066 1581.144897 219.210083 2955.063721 235.205368 1540.146973 236.208359 1812.015259 237.185501 2287.243164 237.218979 2386.912354 240.23201 1788.120728 254.211472 8421.488281 255.138245 1484.435913 255.173981 2672.943359 257.211029 2004.275757 271.318481 208170.34375 272.173889 1741.986206 272.222076 67350.671875 272.255524 5558.73291 272.294098 6042.260254 272.322021 37210.300781 272.689758 2049.079102 273.093597 2773.473877 273.147949 10901.666992 273.184753 15400.545898 273.224365 23023.783203 273.297546 2673.547119 273.325867 2463.754883 274.181213 2598.476318 274.22052 1354.509888 274.274109 16049.100586 END IONS BEGIN IONS TITLE=CCMSLIB00016339733 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339733 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339733 SCANS=1328 78.423576 780.943909 81.070839 2024.986206 83.086761 1177.170532 85.102226 4116.323242 88.076622 1362.191162 90.050064 4701.955566 90.055412 100195.960938 91.059189 2905.819336 95.085938 9232.042969 109.102524 6161.724609 121.101685 1085.095947 123.117516 1636.872314 150.104004 1831.113647 183.176453 4551.960449 193.162964 963.401672 203.145615 4009.929932 230.143814 1607.618652 232.169876 1706.948364 246.223404 1091.181885 271.169891 1292.736938 271.323761 1603.545776 272.151642 3092.048096 272.262543 1156.191528 272.298401 3992.492432 273.098602 17593.570312 273.146332 1534.309326 273.191223 8548.332031 273.219543 7468.509766 274.191223 1283.088013 274.273407 29426.607422 END IONS BEGIN IONS TITLE=CCMSLIB00016339734 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339734 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339734 SCANS=1329 55.055016 11641.204102 57.07061 92109.546875 57.07346 2931.859863 58.065922 1799.013306 58.07402 1847.420044 58.360565 1337.786377 60.04528 3458.371826 62.06081 11066.517578 65.371483 1254.452026 66.637962 1305.297729 67.054817 24555.925781 67.057732 1561.292847 69.070412 15047.152344 70.088104 1306.504883 71.04982 2243.512939 71.086098 38835.199219 72.045082 2422.365479 72.089767 1906.345337 73.35585 1419.341431 79.05481 8910.739258 81.034164 1838.786255 81.070366 31890.556641 83.085945 12620.578125 84.045113 1387.344482 85.065292 2117.413086 85.101692 26142.242188 88.076111 2367.217529 88.237946 1323.803711 90.055367 692813.0625 91.054092 7048.448242 91.059135 17264.966797 92.935532 1333.651733 93.070259 10217.150391 95.049225 2437.521973 95.085892 48485.003906 96.089203 3112.823486 96.573456 6291.098145 97.101517 7076.268555 99.080872 1719.978516 105.070015 8405.87793 107.085823 5935.935059 109.101364 24811.882812 113.096451 1860.10498 117.070145 7123.803223 119.085693 6854.052246 121.028778 15042.956055 121.064781 3252.202148 121.101479 2903.708984 121.935822 1600.967407 123.044456 1674.224365 123.117027 7474.197266 124.087143 1748.089111 129.07019 2660.047607 131.085831 6014.682617 133.101273 6252.13916 135.117325 1442.409912 137.131424 2204.914307 143.085846 3231.097168 145.101074 5356.979492 147.117355 3070.056641 148.08699 1432.095825 151.038467 1465.02063 155.085892 1948.447632 157.101227 1905.987915 159.080276 1590.285034 159.116394 5387.254883 161.132278 3089.063721 165.089523 1568.746216 165.164932 2186.321533 167.033493 6811.433594 169.100815 2472.331055 171.013031 1666.009521 171.116974 1751.237915 183.174164 10368.388672 185.130356 1375.395874 189.113678 1833.715576 197.043808 2510.783203 199.146851 1763.234253 215.180084 1725.683228 217.194717 2667.945557 230.140274 2128.123047 244.263916 8784.238281 254.247833 9480.692383 254.282593 1473.182495 270.279022 24031.3125 270.314758 6244.51416 271.16687 7867.287109 271.208191 4209.419922 271.243347 3016.26123 271.282867 9344.813477 271.31955 1401.258667 272.224152 20264.248047 272.258209 20039.904297 272.294373 33203.429688 273.165497 9176.141602 273.186798 9738.507812 273.223724 11006.756836 273.259094 8587.681641 273.29776 7552.328125 274.09201 6381.900879 274.273438 17204.751953 END IONS BEGIN IONS TITLE=CCMSLIB00016339735 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339735 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339735 SCANS=1330 75.814377 1026.369385 76.039955 11683.291016 79.055405 4596.472168 81.070396 38974.949219 82.074196 2285.072998 83.050194 2219.417725 83.086029 26607.310547 84.090019 2522.17749 85.061615 1054.190186 85.06601 7225.28418 85.101631 32330.541016 86.105522 1787.478271 90.05542 836463.5 91.053764 3445.830566 91.058784 29978.6875 92.060432 1333.814575 93.070282 8601.317383 95.080383 2950.143311 95.085907 65612.8125 96.089127 7491.824707 97.066025 6577.261719 97.101555 21668.792969 98.105148 1633.873047 99.045067 1160.666504 99.081612 5393.59375 105.071121 5860.810547 105.735001 1161.950684 107.085815 12940.540039 109.065941 2122.506104 109.101448 42351.839844 110.105804 4959.089844 111.081749 2144.735107 111.117996 4779.334961 112.121338 1342.56665 113.097298 2475.452148 115.076271 1565.151733 119.077904 1985.486816 119.0868 9445.450195 121.101318 11322.06543 122.105362 2126.757812 123.081619 1735.353638 123.116829 12186.135742 124.121429 1242.306274 125.097534 5673.627441 125.13356 1358.115845 126.821075 1154.280884 131.086609 2179.872314 133.050858 1100.179321 133.101364 8825.101562 134.105804 2068.912598 135.081207 3566.39502 135.116837 12075.547852 137.097122 4200.31543 137.133362 2127.732422 139.11348 4818.793457 141.0923 1859.838135 143.085907 1256.6604 145.102234 2380.09668 147.116531 8258.917969 147.381439 1123.042358 148.121063 1792.982544 149.097397 1966.468262 149.134216 5664.933594 151.113434 4652.199707 151.149033 2019.861938 152.116882 1042.175293 153.128448 1229.233887 157.102859 1912.923706 158.930008 1211.287598 159.117706 3526.6521 161.134232 6981.321777 163.112793 1059.68042 163.149918 5239.539551 165.12883 1821.409424 165.164856 1292.675293 169.124161 2154.256836 171.118393 1773.488525 173.133362 1310.323608 175.113586 1284.746582 175.149765 2336.777588 179.144745 1250.660156 181.159561 1802.912598 183.118408 1119.891113 183.174103 12495.695312 189.165726 4792.206543 191.181442 2091.623291 199.149689 1174.315063 207.213104 1408.858521 210.156647 1317.537476 212.203476 6241.113281 213.165588 1239.285034 215.144913 1762.53833 215.182297 1592.571167 217.194717 14381.523438 218.201508 5754.200684 230.248001 17662.775391 231.254745 4376.014648 235.20871 5647.708984 236.210373 1878.464111 237.187714 2003.852417 240.231613 24982.636719 241.234512 9264.643555 245.194016 1272.385254 254.251343 4635.371094 254.286316 1595.828125 255.21373 1370.698486 256.169159 1477.211182 271.172852 1338.339844 271.206818 2276.532715 271.2341 1648.163696 271.248383 1383.078003 271.274109 10333.166016 271.318268 15547.429688 272.169586 1503.046753 272.224426 15926.835938 272.295166 37461.359375 273.151611 5756.07959 273.187653 12447.144531 273.224915 13829.9375 273.250885 988.816528 273.298737 9781.362305 274.184357 2066.434326 274.230621 1425.346313 274.273529 16734.974609 END IONS BEGIN IONS TITLE=CCMSLIB00016339736 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339736 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339736 SCANS=1331 79.054413 3499.344971 81.070488 88800.921875 82.07386 8592.012695 83.08609 80864.304688 83.09079 4066.110107 83.398735 2102.251221 84.089241 3319.257568 85.065331 9455.848633 85.1017 161780.234375 86.105034 12833.087891 90.055443 6637577.5 91.052589 31120.244141 91.058609 253712.78125 92.059807 17566.839844 93.070328 11954.576172 95.085938 282260.375 96.08918 26185.378906 97.065048 3868.709473 97.10157 41354.421875 98.104927 3637.622803 99.080727 3814.294189 99.117104 10418.797852 105.07032 4070.018799 107.085762 15459.918945 109.064949 2491.008057 109.101448 178754.6875 110.104851 18203.386719 111.080704 10007.614258 111.116989 2223.815186 119.08551 4419.571777 121.065033 3674.766357 121.101402 11667.629883 123.080101 2361.071533 123.116882 41338.957031 131.085693 3260.246582 133.101242 9239.378906 135.080383 7766.297363 135.116608 4970.874512 137.095657 3680.734619 137.131882 2932.441162 137.664078 2067.743164 145.100906 4161.665527 147.080215 8857.131836 147.116867 7210.996094 149.096451 4127.088867 149.132217 9532.464844 150.102249 3497.669189 159.116776 8566.349609 161.095993 2462.057617 161.132278 2813.380615 163.111496 8922.766602 165.163696 15392.939453 167.142761 26807.996094 171.116776 2560.88916 173.13237 4488.379395 175.112457 2101.09668 175.148331 3897.620361 176.0009 2523.394775 177.163574 23195.269531 178.016006 4182.134766 180.025284 1804.079102 183.174316 103630.960938 183.190781 3314.324951 184.177933 23439.802734 185.132843 2485.404297 189.128632 2741.525391 189.163712 3133.971191 191.14151 2367.375 197.132294 3612.3125 199.148773 4166.479492 200.150635 2042.571777 201.164017 3501.151611 203.14299 184150.4375 204.145935 15550.482422 212.628494 2357.138672 215.179749 4583.290039 217.159027 17451.855469 221.63385 8223.447266 229.15834 2187.837402 230.247177 14872.473633 231.175049 2752.98291 245.225876 2404.750732 254.21051 9465.704102 255.211227 13669.032227 258.195801 4622.744629 271.205475 45952.722656 271.234314 2620.239502 271.24704 3844.345947 272.154358 1817.005493 272.223083 150484.765625 273.187469 58926.886719 273.221039 1176631.625 274.181244 18847.5625 274.224274 157966.59375 274.273621 10789.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016339737 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339737 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339737 SCANS=1332 74.25399 0.0 74.254601 0.0 74.255203 0.0 81.066566 0.0 81.067261 0.0 81.067947 0.0 81.070717 2883.761475 81.073479 0.0 81.074173 0.0 81.07486 0.0 83.082085 0.0 83.082802 0.0 83.083519 0.0 83.086388 3648.722168 83.089973 0.0 83.090691 0.0 83.091408 0.0 85.096962 0.0 85.09771 0.0 85.09845 0.0 85.102173 5158.064453 85.106613 0.0 85.107361 0.0 85.108101 0.0 90.042755 0.0 90.043571 0.0 90.04438 0.0 90.045189 0.0 90.045998 0.0 90.046806 0.0 90.047623 0.0 90.048431 0.0 90.04924 0.0 90.050049 0.0 90.050865 0.0 90.051674 0.0 90.051758 0.0 90.055809 561546.75 90.063805 0.0 90.064613 0.0 90.065422 0.0 95.080734 0.0 95.081612 0.0 95.082497 0.0 95.083374 0.0 95.086891 13187.224609 95.092155 0.0 95.09304 0.0 95.093918 0.0 97.097084 0.0 97.097992 0.0 97.0989 0.0 97.102531 2743.967773 97.106094 0.0 97.107002 0.0 97.107903 0.0 109.094971 0.0 109.096046 0.0 109.09713 0.0 109.098213 0.0 109.102539 18203.683594 109.10894 0.0 109.110023 0.0 109.111099 0.0 123.109062 0.0 123.110359 0.0 123.111649 0.0 123.116837 3046.007812 123.123253 0.0 123.124542 0.0 123.125839 0.0 134.226578 0.0 134.228058 0.0 134.229538 0.0 134.235428 2380.554932 134.241348 0.0 134.242828 0.0 134.244308 0.0 142.303116 0.0 142.304718 0.0 142.306335 0.0 142.312775 2277.15918 142.317261 0.0 142.318878 0.0 142.32048 0.0 183.1577 0.0 183.160049 0.0 183.162399 0.0 183.174149 17092.519531 183.19043 0.0 183.19278 0.0 183.195129 0.0 185.908463 0.0 185.910858 0.0 185.913269 0.0 185.922882 2320.419922 185.932571 0.0 185.934982 0.0 185.937378 0.0 214.241608 0.0 214.244583 0.0 214.247559 0.0 214.25946 2354.813721 214.271378 0.0 214.274353 0.0 214.277328 0.0 226.233917 0.0 226.237137 0.0 226.240372 0.0 226.256516 13948.821289 226.27272 0.0 226.27594 0.0 226.279175 0.0 254.22757 0.0 254.231415 0.0 254.23526 0.0 254.258331 4691.349609 254.285645 58663.996094 254.315338 0.0 254.319183 0.0 254.323029 0.0 272.015625 0.0 272.019867 0.0 272.024139 0.0 272.028381 0.0 272.049683 68809.851562 272.084045 0.0 272.088287 0.0 272.09256 0.0 272.096802 0.0 272.147919 0.0 272.152161 0.0 272.156433 0.0 272.177734 3307.660889 272.186249 0.0 272.190491 0.0 272.194763 0.0 272.203278 3289.848633 272.227844 20152.183594 272.267181 5021.97168 272.276123 0.0 272.293182 29257.058594 272.323029 0.0 272.327271 0.0 272.331543 0.0 297.972992 0.0 297.977844 0.0 297.982727 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016339738 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339738 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339738 SCANS=1333 78.46759 14081.792969 79.525795 15308.584961 81.070396 581005.6875 82.07357 26899.015625 83.086044 594786.875 83.732452 15132.157227 84.089348 71484.671875 85.065353 25513.923828 85.101677 1159001.125 86.104919 90231.148438 90.055397 21318576.0 91.052589 71528.570312 91.058594 803388.1875 92.059639 27853.652344 95.085899 1877791.625 96.089218 151397.21875 97.101494 274892.71875 99.080498 36167.832031 99.117508 32309.601562 109.101395 1521574.0 110.104568 141974.65625 116.23616 13548.129883 123.116806 276049.3125 158.189835 109677.304688 159.116974 16448.974609 159.193787 174740.03125 165.163635 217799.90625 183.174194 2963726.75 184.162247 25255.201172 184.177658 479936.0625 186.221924 108003.765625 187.224625 191407.234375 188.228394 22675.275391 200.200485 167589.953125 201.204178 25308.736328 204.141754 15380.225586 212.200729 986937.9375 213.203812 160698.5625 226.216614 28863.345703 240.231781 690176.0 241.234558 248335.265625 242.237091 22572.226562 254.21109 5271203.5 255.214401 1116580.125 256.217163 58901.3125 271.27597 271230.1875 271.31842 2795649.5 272.221558 1471482.375 272.27124 31503.044922 272.296814 40764.136719 272.321594 670041.1875 273.22522 301434.96875 274.223267 26945.617188 288.433594 17577.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016339739 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339739 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339739 SCANS=1334 71.085815 8295.807617 75.836678 445.633026 81.069786 3465.331787 83.086121 1007.135864 84.959824 2451.161133 85.101173 4730.966309 85.788116 420.126953 90.055359 187801.140625 90.976753 579.160156 95.085686 8268.326172 109.101196 4228.455078 123.116432 962.075562 126.055023 478.949799 138.072769 481.673279 148.086212 903.744141 155.940735 476.225281 162.190323 569.036499 174.899872 500.73111 180.929092 516.160889 183.175156 2506.763428 192.910614 993.933105 198.950089 469.515686 210.920837 2130.349609 220.905579 588.664795 221.105026 518.658691 222.282272 467.000366 230.142136 2538.813477 242.809052 534.456726 254.247818 1788.407959 255.122955 554.634766 272.123169 704.204956 272.152985 5765.773438 272.178528 826.462463 272.22113 2880.697754 272.293549 2520.944092 273.092285 752.525635 293.086304 552.401428 294.126587 564.228699 END IONS BEGIN IONS TITLE=CCMSLIB00016339740 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339740 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339740 SCANS=1335 53.039455 2491.647705 55.018494 1243.762817 55.055023 17188.978516 57.034309 1545.938843 57.070602 122662.429688 58.065926 3421.072998 58.074093 3086.216797 59.131569 1510.121094 60.045135 6051.460449 62.060726 31501.013672 67.054901 27987.230469 69.03447 2291.774658 69.070587 15101.505859 70.065666 3370.54248 71.049667 2425.059082 71.086098 58067.480469 72.044983 2844.052979 72.089523 2662.154541 72.688728 1391.953735 73.028961 1547.068115 77.114456 1460.672607 79.054832 6627.473633 81.070473 28909.882812 82.065414 2261.98584 83.032692 1563.862671 83.086067 16396.162109 85.065178 1681.312378 85.101692 31270.470703 88.07605 3271.464111 89.059837 1899.888916 90.055374 855850.625 91.054031 7837.73584 91.058784 26748.3125 93.070305 11541.96875 94.065453 1761.3927 95.049362 2953.275391 95.085861 51678.578125 96.045303 1606.317261 96.089592 1499.331543 96.572197 5056.412598 97.028679 1621.68689 97.101501 7996.431641 100.076218 1628.549072 102.092087 1833.337158 105.070152 7293.494629 106.065369 1499.234741 107.086021 2624.249023 109.101501 25381.615234 110.104813 5807.537109 111.116753 2255.068848 117.070107 3578.773682 119.08564 5899.73584 121.028442 20283.777344 121.064682 1702.417358 121.101143 2665.185791 123.116768 6899.61084 124.086365 1645.889648 129.070114 3194.980713 131.085419 6768.435059 132.044617 1540.76001 133.101212 3706.122314 135.117172 2149.430664 136.075577 1643.334351 143.085587 3623.274414 145.758133 1492.67395 147.080765 2165.844238 147.116684 1689.935547 149.131683 2122.892334 149.900162 1439.990356 150.055069 1953.672852 151.038849 2383.545898 157.101028 2983.126709 159.115829 1681.331543 167.011475 1522.141235 167.034119 7412.219727 175.148422 1598.370239 179.034119 2193.23999 183.174469 10329.771484 196.05957 1761.931763 197.0448 6436.84668 232.080475 2009.793457 244.263626 5781.307129 253.21608 2209.404297 254.2108 3100.398438 254.24765 9769.416016 270.279144 24567.986328 270.314697 10186.97168 271.167145 5569.737793 271.188721 2314.111816 271.282257 9290.209961 271.313293 1546.746826 272.150269 2267.113037 272.225342 27445.345703 272.258698 20157.722656 272.294281 164660.375 273.162354 15846.224609 273.189758 5361.345215 273.219666 10493.401367 273.260468 5628.203613 273.29776 23796.806641 274.092651 11322.094727 274.184845 2163.006348 274.2742 19936.800781 END IONS BEGIN IONS TITLE=CCMSLIB00016339741 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339741 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339741 SCANS=1336 75.43174 925.094299 77.116211 865.690369 81.069962 8750.149414 83.085541 6763.647949 85.101227 12200.827148 85.486626 852.136292 90.054901 487537.90625 93.575371 868.423462 95.085335 22092.716797 96.088707 1784.674561 96.640312 907.513733 97.101349 1843.874512 109.101204 15475.105469 109.818001 913.050049 118.949242 5981.470703 123.116669 3832.489502 124.111877 11488.714844 136.111832 1642.019043 153.114471 3707.812256 172.120483 1243.185059 173.132538 1214.328125 175.015884 1676.324463 183.17395 8968.90918 198.133652 1291.626953 212.114182 968.067688 212.1521 1576.771729 231.13736 1938.519043 248.705475 986.297974 254.215698 966.065674 255.195694 1077.471924 272.063782 16592.365234 272.140411 1285.75647 272.169922 9770.902344 272.198334 3638.717041 272.224792 6680.356934 272.294128 2021.35022 272.321167 1196.620605 END IONS BEGIN IONS TITLE=CCMSLIB00016339742 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339742 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339742 SCANS=1337 76.206413 892.498779 81.069984 10531.692383 83.085571 8398.93457 85.101112 14294.021484 90.054909 647448.25 95.085526 28255.765625 97.10096 3585.57373 109.101067 19012.164062 118.94902 2349.040283 119.085487 1019.195984 123.116707 1235.258545 124.111732 12288.22168 131.086105 1109.967651 136.112045 1961.721069 153.114746 2243.928711 159.931732 998.870483 165.164474 1070.599976 183.174271 10632.449219 198.135468 4133.893555 212.151367 957.636169 220.779358 1016.925293 231.138672 1768.305054 272.064148 21676.285156 272.140137 956.658264 272.169739 8512.365234 272.200562 5121.534668 272.225616 8074.769043 272.293304 1836.147583 272.322205 4958.092285 END IONS BEGIN IONS TITLE=CCMSLIB00016339743 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339743 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339743 SCANS=1338 79.054749 8582.25 81.070404 118937.992188 82.073723 8200.949219 83.049713 3606.402832 83.086037 107407.65625 84.089226 4759.206543 85.065308 24030.509766 85.101677 161137.359375 86.105095 12644.637695 90.055405 3083893.75 91.053429 10414.001953 91.058708 121976.703125 92.059769 10473.714844 93.070183 20227.042969 95.049469 4166.89502 95.085915 328657.375 96.089195 31356.492188 97.065216 11248.576172 97.101547 56393.117188 98.104958 3427.172607 99.044518 8518.767578 99.080605 16082.958984 99.117241 4320.444336 105.070183 19420.070312 107.085869 26050.333984 109.064964 7920.540039 109.101387 247596.15625 110.104889 27883.732422 111.045059 1861.336182 111.080757 8205.067383 111.11689 3373.600098 113.060432 2267.581299 113.096725 3478.945801 117.069702 21321.847656 119.08535 18569.289062 121.064697 2622.350342 121.101471 19190.414062 122.85556 2031.875244 123.04451 1968.332031 123.080826 10284.455078 123.11692 59902.652344 124.120239 7405.72168 125.096138 9440.339844 127.111908 3342.732178 129.070023 12999.052734 131.08577 25674.964844 133.101303 24775.923828 134.104248 2664.468262 135.080643 9239.6875 135.116821 14674.519531 137.096146 4626.509766 137.132568 3308.276855 139.111572 2901.851807 141.070114 7102.915527 143.085175 16037.458008 145.065384 2510.667236 145.101181 26647.755859 147.080261 8181.733398 147.116699 22634.708984 148.049683 1918.084961 149.024078 2440.385254 149.096405 10054.149414 149.132446 12395.813477 155.085251 28971.970703 155.106232 2527.444824 156.089142 8283.157227 157.064331 4749.835449 157.101212 23289.160156 158.105911 2275.330811 159.080811 9031.035156 159.116638 50030.039062 160.120056 12182.041992 161.095963 9634.118164 161.132874 15538.181641 163.111542 4260.308105 163.148254 4843.650879 165.126785 2005.494019 165.163696 30546.205078 166.166504 2226.525879 169.100616 15631.522461 170.104675 4834.444336 171.080261 14191.615234 171.116638 44450.503906 172.120605 10088.786133 173.059814 1971.811646 173.096237 15775.09375 173.132401 28723.271484 174.099655 3223.572021 174.136307 3634.525635 175.074783 3515.196777 175.111649 8491.282227 175.149475 6480.047852 179.143585 2197.276611 181.10083 7434.917969 182.107086 2272.569824 183.117889 13987.80957 183.17421 390689.0 184.119598 3526.604492 184.177582 66774.0 184.194183 2272.407227 185.096603 11499.181641 185.132416 22908.410156 187.075272 2731.538574 187.112167 11369.981445 187.148361 12830.301758 189.090973 2939.097168 189.127502 7865.070801 190.06163 8624.697266 191.10704 2778.033691 191.179626 2358.962646 193.100906 4186.975098 195.116943 12376.944336 196.120682 3616.384277 197.132248 35687.410156 198.13623 7773.306641 199.07576 2714.907471 199.112015 18775.505859 199.148376 11556.47168 199.167053 2535.544922 200.114517 2380.824707 200.200409 21172.34375 201.127151 4157.556152 201.163666 12891.066406 201.204178 3612.543701 202.166763 2739.82373 203.107285 3047.498779 203.143295 8188.697266 204.429214 2190.995361 207.048874 2139.562256 209.13205 12183.191406 210.137604 2512.500977 211.112076 22026.123047 211.147659 31478.236328 212.115219 13644.935547 212.152206 11176.760742 212.200638 152267.03125 213.091644 3519.211914 213.128113 26498.634766 213.163574 20460.423828 213.204254 29357.894531 214.130402 2924.457275 215.086426 2344.878906 215.106644 8542.024414 215.143143 12368.731445 215.179596 3275.086914 216.146362 2329.576416 217.195023 4528.231934 219.1745 3076.435547 225.163559 9822.767578 226.075607 2774.428955 226.166656 3517.590088 226.215912 7695.031738 227.107193 2673.777588 227.143295 21337.861328 227.17865 22712.3125 228.147125 4861.497559 229.122513 2853.327881 229.158356 11419.25293 230.107101 4784.952148 230.162186 3332.999512 231.138031 8504.004883 231.175262 3301.220459 235.146744 4238.524902 235.204575 2518.358154 236.151352 3072.879639 237.165314 16354.618164 237.185196 15908.070312 238.189224 2668.319336 239.088821 2432.521973 240.093048 3025.663086 240.23262 19656.160156 241.235321 7786.713379 243.210938 2925.441162 245.154694 6903.902832 245.189682 4715.5625 245.226151 3496.213135 253.122482 4780.758789 253.157379 25102.578125 253.195312 19607.042969 254.113617 12931.275391 254.162125 24068.400391 254.211243 696744.375 255.114853 27680.824219 255.138245 79863.929688 255.173889 86766.65625 255.214417 159832.171875 256.140533 10829.979492 256.176422 13443.657227 256.217194 8231.509766 271.11084 3068.452637 271.168274 133246.53125 271.203888 14410.955078 271.243683 2991.715332 271.274261 4162.773926 272.117432 16762.710938 272.173553 122819.203125 272.222168 181256.671875 273.12558 27220.611328 273.148651 93402.578125 273.18454 125533.859375 273.222931 72679.3125 274.127014 4166.786621 274.150848 11078.101562 274.184875 19797.103516 274.218842 13592.577148 274.273224 30880.265625 291.195526 3593.987793 END IONS BEGIN IONS TITLE=CCMSLIB00016339744 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339744 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339744 SCANS=1339 84.961098 4410.234863 88.73069 972.100098 90.055466 27709.220703 95.086784 1129.672241 109.928131 748.41333 136.585632 834.235535 183.255325 908.812317 192.913284 4789.43457 210.924118 3561.329346 216.640823 885.203979 216.861008 855.094299 220.907883 1171.021484 232.931595 3738.249512 238.919846 1511.008301 248.902527 2710.975342 250.942841 1722.279175 266.915619 3439.028809 273.097626 1992.989502 273.227814 1118.563599 END IONS BEGIN IONS TITLE=CCMSLIB00016339745 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339745 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339745 SCANS=1340 53.002571 997.358154 55.018181 1554.503174 55.054565 4778.97168 57.033997 846.216675 57.070137 78608.953125 58.065441 1912.317139 58.073433 1232.93689 58.69199 710.704163 61.085316 637.750488 61.255898 643.284729 62.060215 25998.283203 67.054306 14347.964844 69.069885 10216.050781 70.594742 687.579895 71.049263 1780.696777 71.085518 57203.207031 71.209557 1159.802856 72.044365 88400.25 72.080742 1561.110474 72.088753 886.981201 73.047607 1120.61499 76.71669 743.005615 79.054115 962.145142 80.622459 916.79071 81.069839 24112.666016 82.073196 927.634583 83.085419 22900.291016 84.088936 965.391663 84.093506 755.172119 85.064774 3209.895752 85.101082 37999.242188 90.054901 726199.8125 91.053352 1150.193359 91.058334 10558.944336 93.069763 1613.382324 95.085449 54802.132812 96.08876 3457.8125 97.101112 13420.636719 99.043953 1133.588013 99.080437 1697.812134 99.116577 1566.933105 101.059143 953.586609 105.033379 4757.117188 105.069679 1299.640259 107.085464 1790.69397 107.507782 935.713257 109.10112 40462.796875 110.104805 845.169983 111.080544 1077.787842 111.116585 3167.054199 113.09597 1597.075928 119.085304 4666.589844 121.100868 4235.865723 123.080299 1407.47168 123.11689 12067.415039 125.096581 1093.677002 133.100861 3136.112061 135.116135 3421.596436 137.132904 1104.669556 141.090897 928.105408 142.086365 1152.650513 143.085876 1157.791748 145.100998 1363.426636 147.080154 885.516174 147.116516 1488.266113 151.111694 1138.419312 151.148392 1575.786621 153.127304 1449.532837 157.1008 1080.57019 161.132095 2922.796143 165.163589 4646.929688 171.116257 1134.981079 175.07428 1266.191772 183.17424 90035.054688 184.177505 6628.44043 185.096481 863.400818 187.111649 1069.684692 189.163071 988.676147 193.194672 1152.157715 200.200424 3582.393311 211.111557 760.085022 212.200668 27115.287109 213.20369 1507.260254 217.142929 839.389282 217.19516 6449.981934 218.19809 1866.446045 226.216064 2935.330566 229.159256 1576.56311 230.247223 1900.211548 231.137619 1351.482056 231.251205 1113.362549 235.205841 5303.836914 236.208405 965.550293 237.18396 2750.735352 240.231796 27435.988281 241.23587 7553.242188 243.178223 823.893799 254.211121 190959.765625 254.247345 6116.313477 255.116119 11732.070312 255.13855 2080.746582 255.174805 1416.764526 255.214462 15579.508789 255.244034 1201.865479 255.248383 1074.449707 271.113647 1020.543579 271.167236 8276.803711 271.227325 1899.092773 271.272827 10582.130859 271.318695 4158.550781 272.118652 10068.478516 272.172699 1693.061157 272.222046 65710.414062 272.294678 152248.59375 273.069275 996.655396 273.165741 10531.382812 273.224701 7242.341797 273.297668 11451.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016339746 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339746 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339746 SCANS=1341 53.039146 4016.415039 55.055046 26834.900391 57.034267 2691.873291 57.070595 213487.84375 58.065697 3798.584961 58.073811 11474.464844 60.045132 16689.664062 62.06076 45714.851562 65.620071 2817.779785 66.138344 2451.618896 67.054863 46608.050781 68.127647 2648.171143 69.034088 2946.754395 69.070465 20050.503906 71.086113 108966.0 72.045029 17193.759766 72.089508 4058.665771 74.060555 6005.16748 78.239738 3337.47583 79.054657 14082.308594 81.034142 3607.771484 81.070435 52021.867188 82.073425 3213.355225 83.086037 21721.632812 84.089653 2794.442871 85.028931 6544.999023 85.065353 4159.648438 85.101646 50096.769531 86.096771 4853.866699 86.10463 3022.717773 88.076401 3089.238281 89.060135 4993.624023 90.055359 1504723.875 91.049805 4463.509277 91.054443 12092.920898 91.059074 38834.191406 93.070229 19038.824219 94.065491 2919.293457 95.049606 14944.646484 95.085861 93815.1875 96.04483 4386.274902 96.0811 3327.412598 96.089264 4799.943359 96.573235 5741.984863 97.101334 13573.431641 98.059708 3307.674072 105.070107 12535.299805 107.04985 2815.737305 107.085693 10345.15625 109.10141 41753.320312 112.03936 2592.44458 117.070152 11615.855469 117.228447 2502.12085 119.085426 5816.10791 120.044472 4908.640137 121.028572 42364.386719 121.064682 19924.234375 122.060143 3017.816406 123.044128 3980.463135 123.116783 13968.802734 125.023338 2409.645996 129.069839 13552.946289 131.085449 6204.408203 132.044693 3159.599365 133.064972 2929.292969 133.101334 10854.318359 136.039108 4523.333496 137.133286 2695.450439 138.054794 3162.187988 141.070389 3664.386475 143.085434 3726.070312 145.101288 2898.100098 147.080917 3308.540283 150.054886 4276.214844 151.039032 3448.208496 155.974716 2690.704834 157.101105 5704.84375 161.131683 3441.858398 165.089905 5928.079102 167.034058 18538.947266 171.117706 3311.894043 179.034164 2581.151855 179.367935 2924.818359 183.117203 2720.371338 183.173782 19036.238281 195.117615 3146.361816 197.044815 11214.897461 207.210495 3174.118896 217.195297 3806.092041 232.081741 5123.721191 244.263794 30617.294922 245.266266 4157.105957 254.210709 4081.351074 254.246979 13094.243164 268.681732 2736.811279 270.278412 5531.921387 270.313354 3497.601562 271.168488 13822.575195 271.205353 4983.569824 272.222382 40817.117188 272.258453 73456.890625 272.294556 181633.515625 273.160797 4139.484375 273.185364 24078.453125 273.223724 13570.105469 273.261047 14799.049805 273.298004 33978.820312 274.091644 36353.214844 274.273376 26854.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016339747 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339747 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339747 SCANS=1342 55.054985 28103.759766 57.07061 326393.0 58.065929 6612.756348 59.808266 6312.29541 60.045052 11762.69043 62.06076 45596.453125 63.891239 5253.441895 67.054817 62120.429688 69.070511 32519.84375 70.603424 5144.14209 71.086143 148352.640625 79.054863 7296.055664 81.034004 9396.910156 81.070473 82683.554688 83.086021 31957.445312 85.101631 88362.3125 90.055405 2565184.25 91.054329 11686.009766 91.058907 78316.273438 93.069969 21852.359375 95.049622 7669.027832 95.085869 118534.65625 96.089539 5847.35498 96.57412 29398.539062 97.101318 12443.145508 107.086296 6040.71875 109.101547 63972.183594 117.069923 6351.353516 119.085587 11054.572266 121.028839 35677.179688 121.065056 35568.117188 123.118439 6943.723633 131.086136 7350.585449 143.085449 7167.870605 145.101135 5352.563965 148.038376 6079.497559 157.100616 7302.531738 157.859619 5486.645996 165.091125 8582.59082 167.034164 10845.802734 171.116653 5776.928711 178.777313 5646.17627 183.174744 32496.464844 187.149338 6562.98291 197.044891 8644.461914 208.590683 5938.411621 221.544235 5382.633789 226.250626 8279.304688 244.263962 31480.185547 245.269806 5908.360352 254.248047 11682.249023 255.173996 8165.124512 272.224152 84676.179688 272.258209 60965.339844 272.294769 159931.75 273.16568 10016.664062 273.223206 21315.234375 273.256409 10868.577148 273.297272 33064.59375 274.09198 23211.765625 274.273743 11414.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016339748 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339748 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339748 SCANS=1343 81.071167 1246.865479 84.961113 4545.890625 90.050461 1504.223633 90.055489 33297.03125 95.086433 947.635376 150.10463 1618.466064 159.491272 974.219116 174.901703 1226.79541 191.077881 1131.646851 192.912964 3759.431641 204.641479 886.610291 210.923615 1786.822388 220.908142 1657.25061 232.92926 1794.628784 248.905014 4430.210449 266.915558 1733.074829 273.099518 1810.971313 END IONS BEGIN IONS TITLE=CCMSLIB00016339749 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339749 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339749 SCANS=1344 71.085846 8687.469727 76.867561 467.83313 81.069855 4806.451172 83.085564 3493.982422 84.959808 4099.531738 85.101303 5907.934082 87.33886 501.613892 90.054611 209162.125 95.085564 10985.558594 97.101326 1844.571289 100.075874 531.280273 101.070877 595.348083 102.100311 493.71167 102.970894 841.123352 109.101067 6588.954102 111.043198 508.180878 119.905037 494.207977 120.980774 744.988647 123.11779 708.614136 126.055092 2911.085449 148.088013 621.605591 160.783096 477.487091 178.769592 519.862549 183.175354 3407.109131 192.910721 2505.497314 210.921082 3385.712646 220.905701 745.888 224.362122 467.848846 230.138947 2636.532227 231.072327 659.602295 237.198639 489.135193 248.900345 1091.351318 251.490402 510.736206 266.911072 512.419861 267.927307 593.43512 272.114807 819.212463 272.153107 4854.841309 272.182922 838.502258 272.221283 2924.457031 272.259613 505.394989 272.293701 3016.258789 273.09671 719.218567 END IONS BEGIN IONS TITLE=CCMSLIB00016339750 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339750 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339750 SCANS=1345 81.07048 10045.344727 83.086906 6584.690918 84.713936 942.677124 85.066078 1491.62146 85.1017 12035.288086 88.07663 1269.768311 90.055412 209070.53125 91.054436 1700.422729 91.058792 8370.279297 95.086906 19661.931641 96.089897 1045.328491 97.102264 2237.090088 109.101395 14366.536133 110.105858 1522.139526 121.102242 1109.357544 123.118355 4032.033203 124.088249 1006.546021 125.096992 1219.095703 135.118256 1482.832886 137.097183 1126.709473 150.104431 5147.576172 151.148651 1157.311157 165.1689 914.960144 177.165802 1017.304626 180.823654 1068.945068 183.174377 10899.167969 184.180679 1230.668091 193.161484 1168.71167 203.110077 1106.354248 203.145874 4857.608887 233.153671 1124.283691 237.188721 1731.667236 255.177261 1277.831299 255.216019 1144.658813 256.2659 1507.625854 271.171509 1516.903198 271.321259 1204.371094 272.176575 2182.21582 272.226562 1096.104736 272.294281 10608.083008 272.323608 933.319946 273.098969 11396.71875 273.151337 5642.117676 273.188538 17979.166016 273.22583 7921.40918 273.301544 1677.158447 274.191589 3641.29126 274.228058 1329.312256 274.273499 38181.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016339751 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339751 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339751 SCANS=1346 79.054588 3982.847412 81.070435 95598.125 82.073853 4513.944824 83.086067 87400.71875 83.133255 2259.893555 85.065269 4747.425781 85.101692 163545.40625 86.104889 4858.070801 90.055435 6294870.5 91.05265 28400.677734 91.058624 235609.453125 91.403542 1927.988892 92.059616 12826.612305 93.070503 17198.513672 95.085938 276459.78125 96.089149 25197.861328 97.065178 74670.453125 97.101555 35574.875 97.297508 2357.073975 98.104424 2101.534424 99.081184 4244.108887 99.117455 2724.083496 105.070213 12246.380859 107.085915 23444.878906 109.101463 180519.578125 110.104744 16554.818359 111.080711 52991.039062 111.116966 3086.64624 119.085777 13361.896484 121.065025 15192.573242 121.101448 18346.900391 122.772293 2247.83374 123.080421 17235.070312 123.116951 43477.957031 131.085663 12189.848633 133.101196 14376.935547 135.08046 25829.318359 135.116943 11481.625977 137.096085 4629.728027 143.085373 4088.71582 145.100922 26363.021484 147.081268 2253.674805 147.116837 9271.525391 149.096222 34191.734375 149.132294 13519.808594 150.102554 4632.573242 151.147903 2114.604492 157.101105 8784.932617 159.116989 4510.216797 159.159073 2534.205566 161.083069 2504.258789 161.096146 4358.078125 161.132355 13305.964844 161.966339 2526.779053 163.111588 27815.767578 163.148087 11617.908203 165.16333 16928.548828 171.116776 8944.339844 173.132339 11614.6875 175.147827 10590.898438 177.128342 2459.252686 177.163712 17999.613281 183.174377 113832.90625 184.177658 15506.282227 185.132477 12067.228516 187.148346 2908.354248 189.127716 3576.65332 189.163101 21879.564453 191.143188 3405.264404 193.415253 2133.579346 199.148239 16754.464844 201.163696 101945.890625 202.167114 4280.820312 203.142807 14625.46582 203.180206 3553.445312 213.16481 3762.992676 215.178818 5359.998047 217.158997 18188.802734 229.19574 12355.222656 230.166275 12297.314453 230.247208 4393.057617 231.210388 10961.192383 244.132355 2221.229736 245.189621 5085.887695 245.227158 3956.638672 254.210983 13855.701172 255.211029 38355.222656 256.213348 4633.274902 258.197357 19807.542969 271.204437 10626.216797 271.245514 13871.910156 271.279877 2907.241943 272.222137 134673.84375 272.251831 6266.838379 273.221008 1853753.25 274.224304 219434.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016339752 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339752 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339752 SCANS=1347 79.054871 11272.365234 80.055122 4271.51123 81.07045 114197.140625 82.073997 4911.823242 83.086082 84489.414062 84.089645 2407.159912 84.449211 2848.092041 85.065308 12828.200195 85.101738 148357.15625 86.105064 11067.6875 89.060226 21434.220703 90.055481 5562122.0 91.052849 26964.755859 91.058701 200421.09375 92.059769 15144.838867 93.070312 25736.916016 95.085983 271892.34375 96.089264 26995.478516 97.065201 7516.387695 97.101624 53138.167969 98.104485 2164.076904 99.080856 5088.402344 99.117531 3770.400879 105.070251 11522.331055 107.085991 26259.748047 109.065269 3867.764404 109.101509 176464.359375 110.105034 15525.6875 111.080956 9831.543945 111.117134 4607.37793 113.097023 2325.63916 113.832855 2006.992065 117.070305 7721.497559 117.335388 1893.164429 119.085793 15908.063477 121.101463 27294.845703 123.080612 3440.553711 123.116951 42750.253906 124.120697 4060.573975 125.096581 8744.292969 126.500328 2082.559082 129.069229 2489.831299 131.085815 15108.772461 132.089111 3202.115479 133.086105 10311.390625 133.101364 19088.355469 134.105301 2356.107666 135.117142 16547.576172 137.095978 7581.648926 139.112549 7413.708008 143.086258 4203.866211 145.091568 2081.366455 145.100784 14208.511719 147.080368 4651.471191 147.117203 11135.832031 149.09671 4709.123047 149.132858 8659.420898 153.127457 2006.027832 155.085571 2464.424561 157.101379 9383.177734 159.117386 11694.353516 161.132507 9766.168945 163.112289 3355.324951 163.14827 36525.183594 164.152145 2523.654541 165.128296 3003.676025 165.164368 10756.371094 171.117538 11252.930664 173.09639 3686.497314 173.132233 24069.140625 175.148178 5022.592773 177.112137 3636.718262 177.163208 2847.424561 181.159195 14228.071289 183.174408 92222.21875 184.178467 12871.19043 185.133316 3892.137939 187.148422 4182.617188 189.092972 2047.821411 189.128098 3184.508789 191.143097 4456.214355 197.133301 3202.24585 199.148697 7824.030273 209.156067 2794.314941 213.12883 2432.482178 213.164368 8624.09668 215.143112 2479.069824 215.180496 3971.920654 217.19574 4289.652832 218.199203 3384.450439 227.144897 3766.038574 227.181473 6716.868164 227.201035 4102.584473 230.231155 3406.17041 243.209976 3075.013672 245.227463 3164.703369 253.196609 7684.039551 254.212555 4500.097168 254.250946 3052.765381 255.139999 7810.205078 255.177048 4589.055664 255.212189 23926.353516 271.174286 2597.206543 271.206543 22444.746094 271.318451 42252.953125 272.171967 5783.808594 272.22287 111859.28125 272.322235 11027.338867 273.096191 4085.423584 273.125244 1823.953003 273.147919 19385.439453 273.183807 6687.325684 273.202545 4696.040039 273.228638 46374.269531 274.152039 3276.247559 274.189026 3602.031494 274.220581 4416.95166 274.272827 17186.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016339753 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339753 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339753 SCANS=1348 75.235107 992.135132 79.054321 2113.015137 81.070023 10879.576172 83.085655 4922.449219 85.101151 11109.413086 90.054878 399188.78125 93.069374 1298.939453 95.085457 21856.791016 96.088814 2327.611816 97.064613 919.184509 97.100861 2168.095947 103.141968 846.209595 107.085709 1906.592163 109.064178 911.244873 109.101074 11808.516602 110.104256 1801.176636 111.080536 1533.254517 119.085365 2316.377441 120.088936 1027.575806 121.100967 1806.834106 123.116699 4603.75 124.112083 1237.631836 135.116592 1033.790039 141.127274 6192.662109 143.085815 1045.516846 145.101059 1233.79248 158.104874 1061.865112 164.696121 900.035522 175.014801 1683.891846 183.174042 6643.308105 191.178848 2212.347656 195.138062 4999.390625 198.136429 1450.879883 209.189682 4535.241211 216.108307 1159.682983 226.166824 1251.00354 227.934067 999.825134 230.189392 1391.178955 231.137299 3688.332275 237.18428 8777.601562 240.145538 1201.679932 254.1604 1017.934143 254.248016 3387.750732 255.118988 1009.258423 255.157532 1208.811401 255.195312 10767.240234 272.063019 1464.691406 272.169037 13499.09082 272.202515 6122.626465 272.294525 12340.141602 272.320435 1887.109619 END IONS BEGIN IONS TITLE=CCMSLIB00016339754 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339754 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339754 SCANS=1349 50.620872 596.723083 55.054649 1402.773193 57.070148 12570.660156 58.065437 835.737732 62.060261 1002.609497 67.05439 4096.194824 69.069817 4870.802246 71.049187 952.534241 71.085495 12819.8125 79.258408 576.558289 79.362236 591.439514 81.069771 8063.958008 83.049355 592.358276 83.085602 7067.980469 85.064667 1249.18396 85.101074 6677.303223 90.054909 244494.40625 91.058311 3832.440186 93.070244 992.448914 95.085411 13252.259766 96.088631 1127.842773 97.06498 1035.859741 97.101173 3865.760254 99.043983 1376.689331 99.080421 988.546082 107.085304 3070.573242 109.064667 679.693298 109.101074 10323.631836 111.080429 915.145691 111.1166 1105.928711 119.085289 915.412415 121.101692 2303.380127 123.116653 2909.275879 125.09594 1419.682251 133.101059 2378.927246 135.116882 1463.414551 137.095718 1029.097534 137.1315 704.016174 139.111435 647.103088 141.090942 765.675232 143.654648 657.867981 145.100433 751.134888 147.116837 1023.37677 149.095825 1139.684937 159.116776 692.742188 161.131683 758.989258 173.132538 1092.852661 183.173965 4429.848633 184.367004 667.693176 189.091629 675.833618 199.112869 726.373657 234.182022 669.587036 235.20459 661.125 237.11145 705.687195 254.212387 1347.953003 254.248428 3067.112305 255.175873 757.312866 256.127075 697.340637 271.188171 3645.351318 271.318848 3763.769287 272.165558 850.582764 272.222931 6152.370605 272.259277 2303.937744 272.294891 9551.171875 273.094666 1030.29126 273.127045 886.587891 273.142548 697.056335 273.164215 6462.755371 273.223053 1380.716431 END IONS BEGIN IONS TITLE=CCMSLIB00016339755 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339755 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339755 SCANS=1350 71.085793 8249.74707 81.070442 3448.379395 83.085236 3642.911621 84.959785 926.776367 85.101067 5858.647949 87.768486 452.698944 90.055313 230133.4375 90.976707 1112.129761 95.085587 11764.881836 97.101227 685.136353 102.970787 656.845276 105.580452 468.061737 109.101051 7451.445801 123.116371 835.150391 124.087479 520.98053 126.054962 1850.468262 130.12738 425.110046 183.175064 3159.831543 192.910522 1988.588989 210.92363 919.685486 228.583572 569.897034 229.131989 696.124756 230.142014 2451.389404 254.247696 1065.329224 272.147339 4437.093262 272.221252 4237.006348 272.293427 2994.622803 END IONS BEGIN IONS TITLE=CCMSLIB00016339756 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339756 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339756 SCANS=1351 71.085693 109065.59375 71.817253 3538.892822 72.089348 5667.109863 75.353333 3062.1604 79.053703 3786.122559 81.070129 58216.808594 83.085953 31773.140625 85.065186 4255.264648 85.101616 67500.125 87.321556 3248.170166 90.055168 2815563.0 90.091629 17040.318359 95.085472 128941.328125 97.101021 5165.770996 105.767761 3037.583984 106.270988 3482.290283 109.10099 72116.382812 115.00386 3365.273682 115.930069 3533.406982 121.101654 3478.676025 123.116112 12620.9375 158.190079 32475.283203 159.193573 55766.929688 160.19635 7059.650879 183.174988 36505.613281 193.111084 3718.001465 218.983673 3806.429443 237.187515 4716.638672 255.19577 7822.515625 271.319733 442768.78125 272.220428 41179.550781 272.254517 6389.589844 272.322876 261738.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016339757 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339757 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339757 SCANS=1352 77.739006 1243.978027 79.054932 2163.10791 81.070473 59929.082031 81.075119 2688.011475 82.073761 5593.298828 83.049896 1912.777588 83.086113 55066.949219 84.089256 1973.184692 85.065384 5036.056641 85.1017 87012.539062 86.097015 15281.538086 86.105103 5381.653809 87.044701 1544.57666 90.055466 1615379.375 91.053589 4370.05127 91.058769 61164.054688 91.177299 1319.255371 92.059639 5485.651367 93.070282 13000.964844 95.049835 2767.848389 95.085976 164743.84375 96.089287 13138.673828 97.065186 5652.608398 97.10157 26758.322266 98.10479 1474.429932 99.044487 2523.648193 99.080917 5867.36377 99.117012 2069.467041 101.059929 1914.287109 104.070869 2178.061768 105.070175 6782.770508 107.04985 1330.244873 107.086014 14169.583984 109.06498 5149.128906 109.101486 121858.367188 110.104935 12551.389648 111.043861 1806.062866 111.080658 5099.294922 111.117226 7300.79541 113.096451 2170.065918 118.086479 94600.28125 119.086044 7550.047852 120.089081 1378.712891 121.101418 8418.429688 123.080894 2330.358643 123.116875 28071.691406 124.120415 2330.935303 125.096138 2932.108154 127.112595 2180.097412 131.085526 4834.535645 132.102142 5005.212402 133.101288 8543.110352 135.080566 5003.082031 135.116974 9640.65918 137.095901 5097.578125 137.132614 4777.16748 139.11174 2164.928467 141.090652 1555.285278 143.085724 2580.825928 145.101379 8340.844727 147.080414 1921.32959 147.116852 8248.412109 149.060333 1456.487549 149.096146 2262.579346 149.132416 7425.19043 151.111694 2258.278564 153.126678 1847.693237 155.142929 7146.115234 157.101044 6165.105957 159.116531 5489.554199 161.132263 1969.205322 163.075714 1317.52832 163.11203 2004.808716 163.148438 2980.855713 165.127289 1386.321777 165.163437 14780.583008 166.167801 1803.276611 171.11734 7368.028809 173.132584 5626.023438 175.11142 1807.385498 175.148468 2210.254883 183.174332 210183.328125 184.177673 33874.773438 185.132492 2260.754395 185.180008 1693.99939 189.127106 1589.508911 189.164139 2726.585693 191.179413 1783.358643 197.132812 2064.076172 200.201706 12017.853516 201.163528 2773.663086 203.143097 8585.829102 211.14801 1807.723389 212.200745 75738.09375 213.163681 6094.229004 213.204285 15766.700195 215.144211 2333.266113 217.194733 6148.735352 218.198547 2726.894775 226.181595 1608.160522 226.216675 13232.518555 227.14296 1505.294922 227.180084 1897.015747 230.24678 1520.30127 235.2052 3030.895508 237.184509 1654.082397 240.232452 4383.858887 245.190079 4858.337402 253.160019 1297.332764 254.211227 396617.125 255.13942 2117.881592 255.17453 3277.013672 255.214417 86535.5 256.216522 2476.463379 271.205444 2629.824463 271.278748 1406.981201 272.221985 115054.289062 272.256348 10073.420898 272.294861 8901.388672 273.148346 8858.101562 273.184662 19720.664062 273.223663 37468.847656 273.256958 3742.029785 273.299469 1733.751099 274.183807 2820.403564 274.224762 1442.870728 274.274139 16584.173828 END IONS BEGIN IONS TITLE=CCMSLIB00016339758 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339758 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339758 SCANS=1353 71.085892 6853.918945 76.931511 432.371826 81.069809 3068.032227 83.085434 2124.421875 84.959862 2424.236572 85.101044 4859.445312 90.054596 182456.609375 90.976784 1088.880005 93.07 428.019104 95.08564 8661.926758 97.101311 658.808167 102.718605 467.47229 102.969887 690.413086 109.101204 5391.911133 123.11647 822.702332 126.055069 795.333435 148.086273 507.407593 178.00119 487.474548 182.888672 485.551239 183.175217 2320.503418 192.910675 2382.999756 204.932434 512.045959 210.920914 2007.933472 230.138901 2618.674805 248.900299 1146.314941 254.24791 1661.733154 266.911011 561.888794 272.147552 6726.377441 272.195679 610.869263 272.221222 2835.652344 272.293671 1891.726074 END IONS BEGIN IONS TITLE=CCMSLIB00016339759 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339759 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339759 SCANS=1354 79.054604 6662.603027 81.070435 193004.15625 82.074074 7300.887207 83.086044 148571.6875 83.09079 7886.696289 84.089348 10545.026367 85.065086 10631.078125 85.101707 332448.875 85.130455 6214.124512 86.104843 25922.517578 90.055428 13093956.0 91.052727 40988.4375 91.058647 514162.40625 92.059586 33554.164062 93.070152 11357.686523 95.085922 553920.625 96.089241 59216.058594 97.101685 83233.109375 99.080902 10116.894531 99.117203 8864.298828 107.085823 5974.669922 109.101425 366875.8125 110.104713 30583.785156 111.117348 5962.910156 117.658852 5432.991699 119.085442 6385.147461 121.101234 7413.90918 123.079147 6739.419922 123.116867 78758.585938 124.12043 10705.541016 133.101257 8641.638672 133.704926 5249.326172 135.117233 6649.09082 138.097153 5166.869141 147.117233 7613.459473 159.116074 6699.317383 163.148117 5569.90918 165.163742 27313.410156 175.14772 6110.409668 183.174286 245476.046875 184.177231 44210.335938 207.210495 6943.221191 217.194611 9320.618164 235.206772 6725.812988 240.232452 30898.791016 254.211151 21411.369141 255.17334 71351.945312 255.210754 20475.675781 272.221832 314619.6875 273.18454 110128.898438 273.223816 107907.414062 274.187073 9841.371094 274.224457 5465.19873 274.274841 5903.700684 END IONS BEGIN IONS TITLE=CCMSLIB00016339760 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339760 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339760 SCANS=1355 79.054665 3973.475586 81.070419 85873.09375 82.073936 4543.004395 83.086052 77046.484375 84.089386 4891.257812 85.065361 9834.700195 85.101669 156224.3125 86.104889 5739.789062 90.055443 6678794.0 91.05265 25726.283203 91.058617 244319.828125 92.059639 10840.515625 93.07016 10209.328125 95.085938 287939.25 96.089218 22810.587891 97.065193 37767.792969 97.101448 36809.75 99.080704 3744.203369 99.117783 3106.334961 105.070137 5663.478027 107.085846 12946.482422 109.101425 169163.0625 110.104797 16304.958984 111.08065 19807.796875 119.085609 5596.256836 121.065201 4657.271484 121.101357 11731.686523 123.080521 5912.802734 123.116943 41280.847656 124.120522 3332.495361 131.085693 4006.787354 133.101257 10299.443359 135.079956 18731.972656 135.116577 11630.296875 145.101532 10557.847656 147.116592 11506.560547 149.085068 2523.417236 149.096115 21710.324219 149.132416 9261.499023 150.102554 10336.173828 157.10144 3829.253174 159.11673 10451.601562 159.644318 2610.000244 161.132462 3551.965576 161.918106 2336.780518 162.101273 2723.603027 163.099396 2970.548584 163.11116 18496.621094 163.148239 5885.146484 165.163773 14205.070312 171.116257 2356.114746 173.132172 4029.575684 175.148209 4820.483398 177.163467 9531.749023 183.174393 104348.984375 183.19101 3517.609131 184.177689 14641.936523 185.13176 4752.867188 185.496368 2675.845215 187.148315 4214.312988 189.127762 3062.777344 189.162689 5778.333496 199.147507 9934.37207 201.163574 51764.296875 202.16658 4450.661621 203.143036 5538.203613 213.162781 4065.531006 215.179581 5142.087891 217.158463 13235.019531 224.639557 2670.687256 229.194107 4241.608398 230.167679 3297.794922 230.247452 8831.828125 231.209946 11412.036133 245.188431 3172.70752 245.226776 5465.393066 254.211624 5811.648926 254.247833 2756.7771 255.210938 30706.308594 258.197571 9821.251953 268.57959 2685.300781 271.244812 14572.775391 271.27948 3659.296875 272.156921 5647.970703 272.221954 123954.601562 272.251892 10175.376953 273.221039 1029686.375 274.224426 117960.664062 274.271545 3212.01709 END IONS BEGIN IONS TITLE=CCMSLIB00016339761 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339761 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339761 SCANS=1356 81.071236 4916.137695 83.086662 3613.552734 83.472397 783.998474 85.102615 7060.325195 87.348679 861.119202 88.116539 811.659241 90.047646 4917.006836 90.055412 149247.953125 91.059639 4525.962402 94.026688 832.182007 95.085999 13052.209961 97.102203 2118.595947 100.248901 868.416748 106.087517 949.845154 109.102692 8064.633789 111.080879 1027.916748 121.102333 1773.656982 123.117912 1579.686523 135.117905 1091.198853 137.935791 888.276184 147.081406 1197.477051 148.087845 1107.731567 150.103897 1496.568481 183.17688 5297.246582 186.129547 2144.630859 189.114975 929.196045 203.146225 3901.998047 232.170456 1135.14978 232.948135 981.395691 245.229767 1006.120605 254.212341 1078.75647 255.178665 1295.952393 256.265594 1133.400635 271.17453 1069.934204 271.319611 2581.123291 272.126282 1101.745728 272.153473 3855.887207 272.227142 1284.068115 272.294312 10202.875 272.691467 1582.714111 273.098755 14902.571289 273.189301 11067.415039 273.225128 9487.317383 273.301086 1870.802734 274.166962 1209.765015 274.273651 34187.820312 283.113007 929.536682 END IONS BEGIN IONS TITLE=CCMSLIB00016339762 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339762 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339762 SCANS=1357 76.039886 1971.996094 78.188141 1068.803955 79.054932 2474.454102 81.070374 34579.359375 82.073624 2256.271484 83.085999 34697.605469 84.089523 2118.732178 85.065247 6112.399414 85.101654 52982.265625 86.104858 4463.818848 89.060165 1576.155762 90.055389 2025789.375 91.052597 10668.745117 91.058571 77253.851562 92.059662 2481.16626 93.070328 2842.922363 95.049782 1529.045654 95.085861 102374.992188 96.089111 8853.095703 97.065178 4837.321777 97.10154 14390.311523 99.044228 1564.114746 99.080421 3886.05835 99.117264 1809.120117 105.070076 1913.046265 107.085678 6867.056152 109.065186 2148.975342 109.101402 69595.242188 110.104866 6195.277832 111.080421 1711.92749 119.085472 6245.29834 121.064857 1696.124878 121.101097 6392.297852 123.08017 1384.022583 123.116798 17082.103516 125.09655 5685.825684 127.075745 1521.262329 131.085831 4570.385254 133.101151 4768.432617 135.116653 6233.095703 137.095749 1405.887939 139.111938 1188.055908 141.090485 2494.573242 145.101135 4654.594238 147.116669 4555.338379 149.133209 1706.876709 153.090958 1144.08313 153.128342 1360.809326 158.190063 1545.577148 159.080292 1410.749268 159.116501 4676.753906 161.096146 1158.661743 161.131149 1173.731201 162.136658 1644.03894 165.163971 6762.616699 171.116821 1711.248169 173.132568 2885.523926 175.112427 1201.062378 177.164246 1559.236938 183.174149 41144.511719 184.17749 7006.895508 189.163345 1484.962891 191.069733 2070.575684 199.14801 1496.860107 203.070038 1543.790161 203.360901 1153.388062 206.935333 1281.547729 212.200546 2122.757324 213.164215 4155.555176 215.142532 2028.352173 215.179474 2547.933838 217.193939 1411.412964 227.144012 1382.356689 227.179031 1872.523193 231.137558 1413.505737 232.554108 1336.540527 240.231384 24123.009766 241.235489 9640.886719 246.116455 1212.981445 254.211624 17956.984375 254.247742 10016.637695 255.136551 1327.40625 255.173798 2461.71167 255.211304 5158.303711 255.250107 1513.89209 271.203613 1864.722656 271.273407 7194.730469 271.31839 65247.242188 272.165466 5109.583496 272.222015 48489.511719 272.293701 11159.359375 272.322083 13431.001953 273.090118 1330.098511 273.149689 12685.384766 273.184906 11594.114258 273.222351 20859.501953 273.298035 2505.079834 274.182831 5385.716309 274.274078 16769.884766 279.050049 1259.654297 END IONS BEGIN IONS TITLE=CCMSLIB00016339763 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339763 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339763 SCANS=1358 76.21801 934.179932 80.086212 1001.612122 81.071121 5332.923828 83.086533 3432.398926 85.06588 1054.721924 85.101662 6891.251465 88.076591 1400.19165 90.050156 7061.808594 90.05542 121893.734375 91.059547 4251.545898 95.085999 10979.699219 97.10228 1561.493774 106.087723 1240.051758 109.102562 6864.547363 110.105705 994.81012 110.492218 902.573364 121.102295 1247.797729 133.10231 1395.12439 137.096893 1292.459961 150.103973 1626.267822 183.176956 3817.095703 203.144608 2936.458496 232.169144 1477.365967 234.74379 1071.785034 240.234253 1300.550781 265.343414 903.949341 271.321808 957.673035 272.153107 1465.463989 272.271576 1273.203735 272.299164 6158.936523 272.692383 1363.214233 273.098969 16960.757812 273.188934 9075.993164 273.225555 7191.223633 273.301788 1242.956421 274.10022 1418.18335 274.192627 1249.970337 274.27359 35867.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016339764 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339764 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339764 SCANS=1359 76.039764 12216.893555 77.039314 1211.344482 79.054771 13859.871094 80.058182 1648.481934 81.070396 114490.4375 82.073708 15582.288086 83.049614 6148.005371 83.086029 91604.867188 84.089294 12766.375977 85.060707 1512.208374 85.065323 20178.640625 85.101624 33277.929688 86.060371 1255.347656 86.10498 2289.865234 87.044548 4640.810547 87.080978 1204.447266 88.076393 1288.222778 89.060173 11065.097656 90.055405 571291.125 91.05394 12596.851562 91.059326 15151.037109 92.058334 1456.38147 93.070297 36990.316406 94.073357 1788.653564 95.049698 1705.121582 95.085907 178724.109375 96.089272 24550.341797 96.094994 1689.528809 97.065109 13796.135742 97.101524 83614.054688 98.104927 13977.392578 99.044518 2648.032471 99.080818 11179.462891 101.060181 4665.224609 103.07579 2362.093262 105.070114 15101.636719 106.073608 1554.677124 107.048973 1511.139404 107.085808 30115.226562 108.089287 4842.906738 109.06517 6354.161621 109.10141 116744.25 110.10466 18121.302734 111.044334 1982.538086 111.080566 8476.277344 111.116997 37111.238281 112.120583 9565.408203 113.096283 11982.139648 115.075562 1923.973755 116.045898 1083.166748 117.070122 2196.2146 119.085602 30891.097656 120.088974 4950.419922 121.064774 20280.226562 121.101265 50699.25 122.068359 4624.835938 122.104462 9175.080078 123.080635 11682.642578 123.116928 52548.523438 123.125961 1739.112549 124.120125 9333.058594 125.095978 15722.608398 125.132721 10716.994141 126.098999 1368.817383 127.075607 4902.157715 127.111786 1607.914795 129.054718 2125.643066 129.070358 1792.588745 129.091232 1959.995483 129.127396 1811.930542 131.085709 6014.32959 133.085892 2649.495605 133.101135 39263.046875 134.10434 11408.145508 135.080322 5240.431641 135.116776 54465.859375 135.126648 2376.152344 136.119659 10175.673828 137.095917 13455.310547 137.132492 21812.400391 138.098831 1493.991943 138.136215 2803.625 139.111542 12225.788086 141.09108 2719.352051 143.085373 2035.157471 143.106888 1659.013428 143.143158 4872.021484 144.120728 1977.961548 145.101364 6199.46582 147.080826 2223.808838 147.116623 32070.511719 148.119736 8349.270508 149.095688 2275.463379 149.132629 10808.34082 150.135895 2667.400635 151.111618 14182.21875 151.147888 14596.060547 152.115234 1986.757935 152.151413 2424.571777 153.127167 14077.24707 155.10704 2839.102295 155.142883 1736.569214 156.011902 1162.11792 157.101212 5606.986328 157.122101 2103.89209 159.080276 1161.463989 159.116699 5853.251953 159.193451 1349.994141 161.132278 28199.779297 162.135895 8668.681641 163.07515 1527.062744 163.14827 5979.265625 165.090927 4694.603027 165.127197 13642.886719 165.163498 2776.303955 166.094147 1431.335693 166.130569 2064.827881 167.143661 2097.939697 169.100281 1855.439697 169.122452 2295.296387 171.116623 6863.605957 171.138229 4844.232422 173.132401 5500.612793 175.112 1828.82019 175.147995 13427.503906 176.151398 2548.891846 177.163666 4222.476074 179.142639 8701.326172 181.10228 1151.872925 183.117126 1734.635864 183.174088 20461.457031 184.177673 1865.272949 185.131973 2677.154297 186.127441 1453.901733 187.11293 1182.655151 187.147156 1313.981567 189.112198 5322.343262 189.163925 5877.881348 191.179214 6783.716797 192.18306 2506.063477 193.194656 10500.432617 194.198959 1719.673096 195.117126 1649.875122 199.148056 2077.80542 201.127365 1541.080688 203.127213 2872.337646 205.122513 1357.445801 207.210815 14370.262695 208.214005 8004.766113 211.1492 1494.412231 211.169083 1532.900635 211.206009 1271.13208 212.200684 4980.556641 213.126312 2012.5177 213.163452 2052.695312 215.143768 1532.991577 217.141312 1737.430786 217.194931 68903.78125 218.198196 29105.251953 219.201065 2551.942871 225.220123 1885.338989 226.217239 5964.52002 227.179337 2562.806396 235.205246 38518.390625 236.208817 23205.378906 237.164627 1533.741821 237.186462 1529.112671 237.211212 1709.724121 240.231918 27833.681641 241.159225 1538.981445 241.234985 9252.165039 242.236313 1580.794312 245.189194 2539.123047 253.215454 6488.442871 254.212555 22745.679688 254.243317 10137.510742 255.138336 5018.013672 255.174957 9148.641602 255.211929 12714.955078 271.169312 2480.313232 271.22702 38066.171875 271.27179 11753.0 271.318542 63377.832031 272.172638 1952.507935 272.198761 2083.986816 272.227386 25015.058594 272.258209 7220.606934 272.294281 4590.757812 272.322327 17647.117188 272.688385 1912.632324 273.091095 1702.331543 273.148132 17815.150391 273.184204 18082.802734 273.221619 18871.683594 273.25943 2600.166748 274.154083 4213.805664 274.185333 5372.022949 274.273773 8498.25 END IONS BEGIN IONS TITLE=CCMSLIB00016339765 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339765 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339765 SCANS=1360 51.123169 799.159363 53.786217 832.030579 57.070328 13743.493164 62.060524 915.485657 69.070412 1041.011597 71.08596 6645.146973 78.112541 832.222412 78.920845 931.631653 81.070107 4127.77832 82.441467 1030.627319 83.085556 1431.561157 85.101303 4019.136719 90.055016 126151.265625 95.085472 5803.832031 109.101082 2337.853516 124.566689 1034.088013 183.174423 2012.71875 195.138977 1441.478149 230.139954 3861.877197 230.75798 1111.690186 231.124893 1910.244629 254.247833 4063.297363 272.149841 7993.505859 272.221771 1885.449951 272.26535 1923.977295 272.294098 18830.564453 276.193329 1145.594971 END IONS BEGIN IONS TITLE=CCMSLIB00016339766 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339766 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339766 SCANS=1361 78.521652 731.276123 84.961029 5858.043457 85.102501 844.517822 87.045387 958.091919 90.05545 32144.294922 90.977882 1499.697388 95.086647 1419.086182 104.293427 835.815918 107.881416 937.980774 151.678467 1132.66626 154.986328 999.646667 174.901962 956.972473 191.943817 851.030212 192.913193 5504.967285 208.957962 1092.434326 210.92363 4054.905029 220.907288 1524.195923 232.930756 1979.186768 238.918716 2226.433594 243.882034 1094.064819 248.881424 1241.058838 248.9048 4068.943604 266.913666 2826.376465 273.096832 1897.542847 273.135803 1227.562378 273.171692 1267.679321 END IONS BEGIN IONS TITLE=CCMSLIB00016339767 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339767 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339767 SCANS=1362 81.045273 1142.43335 81.070435 14068.891602 83.086113 13965.336914 85.065338 1174.377808 85.1017 26915.824219 86.10511 1411.254517 87.044525 3894.165283 90.055473 955348.5 91.052696 4509.78418 91.058701 36452.6875 92.059525 1025.745972 95.085976 37222.949219 96.089119 1461.131714 97.065224 1355.941772 97.076019 1237.100708 97.101616 6222.894043 109.101517 26419.089844 110.071609 1855.877441 110.104858 2149.268311 111.080429 2054.628418 111.092598 1197.789551 112.087646 1148.877319 121.101547 1041.950195 122.071121 1566.031616 123.117088 5191.536133 125.082123 1303.18335 135.080673 1477.245972 135.115891 1234.620117 136.08699 1502.737793 148.086807 1808.618164 149.132629 1129.812378 150.102921 5556.437988 160.062134 978.575562 163.097885 1438.634033 164.317535 1330.172485 165.007874 1151.745361 165.164032 1593.462402 183.174576 13340.841797 184.178452 2252.422852 201.163467 2138.543457 212.201355 1238.526855 213.29834 1213.306152 230.247406 1385.447998 252.078995 1076.245728 254.210342 2033.604248 254.246582 1138.805298 271.245422 4540.322754 272.159546 1943.094727 272.222382 18892.080078 272.250458 2035.732178 273.09436 5857.412109 273.221161 53686.425781 274.13678 2173.117432 274.224243 6341.486328 END IONS BEGIN IONS TITLE=CCMSLIB00016339768 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339768 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339768 SCANS=1363 83.086952 1236.100464 84.961029 3985.781982 90.055458 30814.972656 90.977806 1203.002075 91.059669 898.117188 94.350586 1019.314392 95.086929 4343.82959 97.102257 1065.240234 103.511909 884.877258 104.772255 940.783203 109.102226 1826.565918 150.104034 1309.147095 174.902374 1299.001587 175.148804 2556.154053 192.913177 3373.401611 193.161301 3949.875488 195.137878 8055.308594 210.923889 1174.024536 211.171906 911.123108 228.195602 8004.625 229.201385 1296.935669 232.930557 1203.616699 248.903595 1220.111694 255.162323 3768.503662 272.152069 1283.133911 272.262848 1806.453125 273.098511 4603.845703 273.188324 1038.993408 273.222229 2067.619873 END IONS BEGIN IONS TITLE=CCMSLIB00016339769 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339769 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339769 SCANS=1364 75.191544 839.383362 84.960808 1704.757812 87.04509 1310.651245 90.055428 23307.558594 90.977448 1068.355103 95.015076 890.05365 95.086678 977.502502 108.614243 923.89447 109.102654 1392.930664 192.912964 1984.453247 218.072189 947.038513 220.908081 1050.408813 232.930328 971.90387 248.904388 2088.089111 266.914276 1649.849243 273.097717 1472.424683 END IONS BEGIN IONS TITLE=CCMSLIB00016339770 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339770 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339770 SCANS=1365 79.054977 4750.118164 81.070473 44430.023438 82.073883 2864.040527 83.086075 38521.953125 84.089455 2380.604736 85.06543 4800.001465 85.101677 61473.464844 86.096893 2739.013916 86.10508 5095.726074 90.055466 1299869.25 90.091537 11534.186523 91.05278 4245.365234 91.058746 55408.542969 92.059807 2464.940918 93.070328 8106.508789 93.768974 1341.911499 95.049606 1772.330444 95.08596 135384.546875 96.089325 14732.814453 97.065033 1964.720459 97.101501 23948.691406 98.105469 1178.453735 99.044388 1426.205688 99.080833 8173.077148 99.117348 2255.723877 104.107315 1630.728271 105.070229 4979.693359 106.086639 1406.547974 107.085915 6888.756836 109.028702 1125.689575 109.065109 2442.052734 109.101479 96892.992188 110.104836 12066.719727 111.044373 1876.896118 111.080643 2825.179443 111.116898 2321.024414 113.095695 2199.339355 118.086571 8704.053711 119.085793 7782.564941 121.101357 9235.551758 123.080582 5818.003906 123.117172 18454.667969 124.120544 2111.643799 125.096237 6612.328613 127.075676 1227.053711 127.112175 1201.92749 131.086624 1399.618286 133.101135 7659.40332 135.079773 2265.312744 135.11673 6622.891113 136.120728 1378.368164 137.096161 2652.660156 139.077057 1197.347534 141.090881 1631.336182 145.101013 2840.428467 147.116882 5030.625488 149.095566 1439.721069 151.11232 1626.144897 153.126801 1462.941406 154.158417 1121.545654 156.174713 2717.947754 157.101242 1890.875122 159.081329 1596.443726 159.116882 2201.067383 161.09613 2612.332275 161.132828 4652.683594 165.163391 14466.548828 169.100677 1353.942383 173.131775 1789.71106 183.174301 177435.4375 184.177673 29923.007812 187.111221 5152.044922 189.127533 1472.817871 191.179398 1685.082275 193.195129 1434.730103 200.200775 9323.785156 201.204147 1731.489258 203.143555 1868.062256 212.20076 62345.816406 213.126617 1520.383545 213.204697 12892.924805 214.252594 2193.076172 215.14325 2046.248291 217.142654 1254.499634 217.194626 5344.852051 219.17276 2094.288818 226.216187 6711.302246 227.178513 1340.762085 227.219101 1506.702515 231.138168 7329.644043 235.205887 2817.119629 237.183304 9077.52832 240.23172 7552.890137 254.211273 298988.03125 255.172501 4035.381592 255.214767 65269.96875 256.218109 1499.687134 271.167938 1697.123413 271.20578 2016.920532 271.275452 2358.369873 271.317749 5058.443848 272.222046 76747.796875 272.257355 9426.739258 272.294189 76678.359375 272.324158 2159.672119 273.151001 2704.553955 273.184662 15658.091797 273.223969 21942.683594 273.297791 18573.816406 274.149811 1831.323975 274.274414 29571.634766 END IONS BEGIN IONS TITLE=CCMSLIB00016339771 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339771 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339771 SCANS=1366 84.961098 4235.138184 85.102249 1115.168213 90.050308 1553.95166 90.055466 37186.121094 90.710899 956.158203 91.059608 1076.126831 95.086639 979.738892 150.103439 1226.581299 162.641403 1028.485962 192.913437 4552.369629 210.922745 1734.661255 232.93042 1801.926147 238.918961 1849.875366 248.903137 2003.692505 266.915802 1621.92981 273.096313 1189.19519 273.167145 10213.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016339772 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339772 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339772 SCANS=1367 84.961113 4246.473633 90.05043 1438.579468 90.055473 38075.359375 90.97776 1147.436768 95.086731 1263.223633 144.987991 911.984192 170.194092 1061.513184 192.913651 4902.101562 210.923019 1357.661743 220.906479 1112.513916 238.920135 1485.830444 248.904343 3334.564209 266.9133 1786.801025 273.100525 1507.221558 273.133514 1450.964111 END IONS BEGIN IONS TITLE=CCMSLIB00016339773 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339773 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339773 SCANS=1368 81.070824 887.166687 84.960594 2823.404053 90.055389 27788.527344 90.977539 1345.530396 95.086494 1458.607788 102.971588 946.204041 107.086632 969.221741 109.102936 904.985596 150.103729 1945.337524 192.912888 3544.223877 207.220963 992.027283 210.923965 2060.77417 220.907654 1735.626465 228.198532 1361.48291 232.930573 2073.260254 238.920105 1107.347778 248.90303 2096.687988 266.913788 1249.568604 272.15271 1278.115723 272.227966 1016.690979 273.098724 4571.628418 273.225281 3629.255859 274.225433 1033.036743 END IONS BEGIN IONS TITLE=CCMSLIB00016339774 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339774 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339774 SCANS=1369 76.039948 21436.056641 79.054749 12335.255859 81.070404 141652.28125 82.073677 12496.530273 83.049812 4197.260254 83.086044 105047.117188 84.089294 4566.807617 85.065216 31864.992188 85.101669 170118.640625 86.105042 13646.367188 90.055405 6867822.0 91.052628 33244.292969 91.058586 258465.140625 92.05954 13541.102539 93.070244 51045.148438 95.049721 10761.688477 95.085899 352133.21875 96.089134 23616.0625 97.065086 12816.3125 97.10154 55701.542969 98.10498 4422.685059 99.080948 14440.482422 101.059814 2582.563232 104.070679 26899.912109 105.070084 34091.9375 106.072868 2483.276611 107.08593 58960.796875 108.089539 2682.466064 109.065056 15833.024414 109.101425 233530.34375 110.104988 25287.341797 111.080856 14067.464844 111.117081 8265.69043 113.096664 4768.014648 115.666336 2175.046143 119.085579 47633.183594 120.088982 2410.442383 121.101227 37732.195312 123.080582 3685.754395 123.116776 62987.851562 123.124908 4076.191406 124.120209 5280.444824 125.096565 11564.518555 127.075485 2745.826172 127.111771 19036.796875 131.085464 23018.394531 133.10141 38087.074219 134.104889 2672.264404 135.080307 4948.050781 135.116776 43405.925781 136.120895 2917.621338 137.096069 4199.035645 137.132431 8560.932617 138.135849 2663.771973 141.090485 2648.334717 141.262329 2395.528076 143.085785 8632.878906 145.101013 38123.144531 147.080231 3266.768799 147.116547 54315.234375 147.127243 2651.235596 148.120483 4748.92627 149.09671 3814.4021 149.132156 18857.4375 151.111603 5569.035645 151.148056 2875.091797 155.107193 2508.797607 157.100922 19989.984375 159.080933 2419.465088 159.116516 93058.875 160.120956 4424.154297 161.096283 11727.982422 161.132355 22804.667969 163.112198 4009.940186 163.147949 37133.703125 165.128067 4533.237305 165.163925 15726.25293 171.116547 18669.109375 173.132217 38758.273438 173.144409 2430.877686 175.112183 4669.569336 175.148178 21939.857422 177.127182 2975.22998 177.164505 5630.508789 181.158127 17794.275391 182.163208 2408.101074 183.116547 2897.859863 183.174225 117069.054688 184.177979 17042.347656 185.133224 13871.239258 187.148651 13525.400391 188.152115 2926.600342 189.127518 5108.27832 189.163559 111751.421875 190.16925 12100.025391 191.143204 4710.009766 193.193237 2073.715332 197.132629 3541.064697 197.191895 3637.891846 199.148102 26347.650391 203.144211 8905.783203 203.179047 4793.863281 213.163589 32355.785156 215.179123 73053.617188 216.183472 5487.964355 217.159027 19299.638672 217.195694 4749.225586 227.181229 4165.818359 228.203644 2481.164551 229.195786 9987.216797 231.17482 9426.842773 231.211365 4556.123047 235.206375 3201.265625 237.185806 3185.649414 245.17421 3232.400879 250.895157 2550.568604 253.195419 4599.380371 254.21138 14466.930664 255.174744 3893.668213 255.210785 62599.199219 256.215637 3107.370361 271.187897 5527.899414 271.208405 9685.088867 271.240784 2292.097412 271.318573 47783.554688 272.197571 5083.102539 272.223236 138553.71875 272.259399 132229.421875 272.295044 23517.880859 272.32309 8412.487305 273.152191 5319.689941 273.185303 9468.161133 273.222809 214101.046875 273.261963 25223.90625 274.22583 22679.541016 274.272949 16343.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016339775 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339775 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339775 SCANS=1370 71.081703 196163.484375 71.08567 6327387.0 73.323593 108470.90625 79.054359 165622.828125 79.445168 91877.648438 81.070282 2626974.75 81.074409 106022.960938 81.571075 93029.757812 83.085869 2347390.0 85.101646 4410539.5 85.55397 94857.828125 88.870483 111796.859375 90.05513 194502624.0 90.069725 190162.234375 95.085373 8734409.0 95.636559 102174.75 97.100922 965709.875 99.116753 115550.742188 109.10083 5032302.0 123.117149 1041302.375 151.370148 99923.945312 157.237732 92504.546875 165.163177 564835.5 183.174393 3308480.0 254.208694 186704.3125 272.220306 3501926.25 272.250214 155641.9375 293.848511 100086.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016339776 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339776 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339776 SCANS=1371 79.054718 9115.021484 81.070442 97253.078125 82.073761 7453.649902 83.086029 63780.351562 84.089554 4819.76709 85.065292 28479.914062 85.101669 132001.609375 86.105072 11597.15918 89.060242 2044.290649 90.05542 4755030.5 91.052727 19606.128906 91.058624 171421.9375 92.059708 11564.414062 93.070175 28674.824219 95.085922 238865.828125 96.089111 23202.861328 97.065147 2282.437988 97.101517 31740.095703 99.080605 3808.381348 99.117241 8059.681641 105.070091 20708.697266 107.085854 40603.988281 109.065262 2418.743896 109.10141 140482.3125 110.104836 16386.685547 111.080795 8169.68457 111.116989 3939.417969 114.443352 1947.474487 117.070526 2738.656982 119.085556 20300.498047 121.101692 16892.583984 123.11692 36331.277344 124.120392 3128.211182 125.096123 8955.751953 126.33297 2142.899414 128.966003 1961.930786 131.085388 11997.172852 133.10112 24766.335938 135.11676 11933.271484 136.29097 2106.324707 137.131943 4440.842773 141.054504 2006.405029 143.084656 3263.13623 145.100937 26824.601562 147.116745 35102.882812 149.095596 3166.670166 149.132462 16697.501953 151.148209 2026.011963 157.100861 4038.853027 159.116776 53228.964844 160.004562 2022.667358 161.132172 31872.384766 163.111542 3374.64209 163.148651 3833.854248 163.164169 1834.825073 165.127518 3149.132812 165.163635 9648.606445 166.167221 2291.371094 171.116287 4589.009277 173.132492 25645.476562 174.136551 2505.90332 175.110504 2577.453125 175.148026 49829.445312 176.151855 2619.760986 177.08989 1929.707764 178.016174 8441.917969 183.174362 86483.109375 184.177765 12022.740234 185.132217 10404.673828 187.147705 9545.615234 189.162781 2472.462646 191.143478 2407.324219 199.147766 25094.650391 211.620728 12553.814453 212.122391 2856.633301 213.163742 12315.594727 215.179291 8088.726074 217.195023 2468.936279 218.198715 2620.297119 225.220947 23593.494141 226.224182 10054.884766 227.179642 3047.217285 228.88266 1855.546875 229.194656 4170.65332 233.188858 2273.904053 235.205688 2701.62793 240.230637 2525.359131 246.042496 2012.959595 254.211456 9734.589844 255.172562 8472.498047 255.21048 98746.015625 256.214172 13811.891602 271.204742 15300.695312 272.222198 105674.757812 272.252075 5002.636719 273.185425 15205.388672 273.221191 132437.234375 274.193146 6707.169922 274.224365 10884.579102 274.273132 3337.280518 END IONS BEGIN IONS TITLE=CCMSLIB00016339777 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339777 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339777 SCANS=1372 81.070892 993.659607 84.960991 3423.51709 87.045967 842.728149 90.050362 2021.811401 90.05545 41991.210938 90.539658 787.40332 90.977814 1146.753784 91.0597 1352.337402 95.086967 1114.540894 95.965721 789.597046 109.102577 1846.317261 109.967377 956.689148 150.104095 1137.896851 174.902863 952.994751 192.913101 4027.640137 220.907639 1425.410767 232.930618 904.490234 248.903717 1303.702881 250.940491 1093.477783 266.914856 1357.530029 273.097534 3632.516602 END IONS BEGIN IONS TITLE=CCMSLIB00016339778 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339778 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339778 SCANS=1373 79.055511 6997.11084 81.070473 50934.507812 82.074455 6095.641602 83.050461 1626.790161 83.078758 1431.913696 83.086075 37181.988281 84.090126 4832.175781 85.066032 5779.103516 85.101631 23249.619141 87.045273 1126.363647 87.540352 1009.013184 90.050186 33733.175781 90.05545 765273.625 90.799232 997.915527 91.054161 4430.498047 91.058807 21197.541016 92.059868 1600.88855 93.070244 18384.041016 93.439804 1089.724854 95.05056 1977.634521 95.080467 3175.305908 95.085953 78178.664062 96.089233 10235.621094 97.066032 7183.713867 97.101616 23729.644531 98.105713 4671.928223 99.044731 1045.269287 99.08165 5266.078613 105.070198 12096.626953 107.085777 24275.931641 108.089905 2638.009521 109.065887 2477.750977 109.101433 54428.585938 110.105927 6480.364258 111.081635 6585.379883 111.117035 9990.230469 113.09745 1814.81958 115.076057 1222.57019 117.070618 1205.749146 119.085632 23966.564453 120.090126 4861.845215 121.066055 2113.679932 121.101357 25951.800781 122.105583 2557.00415 123.081596 2255.181396 123.117004 23705.519531 124.085503 1390.568481 124.121262 2152.875977 125.097427 7344.692383 125.133499 1767.03186 127.077103 1012.169617 129.126404 1072.198242 131.086899 6429.101074 133.101089 22905.744141 134.105484 4009.471436 135.082169 2195.72876 135.116837 20984.28125 136.121689 5348.211914 137.096268 12197.330078 137.132431 8324.0625 138.100327 3687.653564 138.137802 1731.664429 139.07663 1376.595703 139.112671 2575.034424 141.091965 1526.227783 143.086639 4070.118408 145.102875 10650.679688 147.11676 22353.001953 148.121323 2647.703857 149.09697 3041.776855 149.132492 15540.5 150.13707 1430.279663 151.112823 2433.169678 151.149796 4982.855469 153.129196 2108.753906 155.108795 1672.239502 157.10289 5405.927246 159.116699 14152.041016 160.121918 2353.635498 161.132339 14133.292969 162.138031 5485.948242 163.112701 1912.817749 163.149887 6719.450195 165.129562 5984.338867 165.164429 2964.334717 167.144623 1983.908081 171.117813 2552.738037 173.132782 10930.103516 174.137665 2547.253418 175.113556 2139.080566 175.148087 10091.805664 176.153854 1711.195923 177.164597 3412.013428 183.1185 2466.956787 183.174667 13590.683594 185.134583 4474.993652 187.148132 13023.430664 188.153229 2127.462646 189.166153 7054.916016 190.169235 1580.663574 191.145737 1428.898682 191.181442 4149.707031 197.134186 1527.327393 199.150604 4962.02002 201.130539 1562.691406 201.164017 9757.289062 203.181595 1758.191772 207.212006 3424.758057 211.151016 1221.522583 213.166092 1986.979492 215.145798 2383.680908 215.179962 14318.197266 216.185242 2223.61792 217.194443 17437.210938 218.201355 7291.398438 227.181137 3918.548096 228.188416 1405.580933 229.197922 4372.464355 235.205826 11453.720703 236.211258 3897.824219 243.213333 1765.501709 253.196915 2165.547607 255.140121 1773.170532 255.176178 1494.053589 255.211227 10201.59375 271.171356 1558.936401 271.208649 3433.515137 271.243073 49963.414062 271.322601 6267.070312 272.175049 2698.972412 272.224243 13433.550781 272.249329 26959.646484 272.326355 1942.624756 273.152496 6150.93457 273.186188 11867.845703 273.22522 25346.714844 273.25177 4639.182129 274.185791 2367.52124 274.228271 1802.066406 274.273651 17862.123047 END IONS BEGIN IONS TITLE=CCMSLIB00016339779 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339779 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339779 SCANS=1374 79.055489 2925.497314 80.911057 1074.136353 81.065994 2114.23999 81.07045 40308.789062 82.07431 2274.472168 83.08609 36139.875 84.090248 1835.923096 85.066139 8922.888672 85.096848 4283.77002 85.102554 61852.328125 86.1054 4481.796875 88.07682 1479.832031 89.06086 4409.125488 90.055435 2458475.5 90.948685 2907.765869 91.047821 1966.221313 91.053391 17007.054688 91.059708 87746.351562 92.06057 5591.54834 93.071266 7779.093262 95.080421 6441.060547 95.085922 106081.96875 96.089333 8435.410156 97.065781 2145.057373 97.1026 18114.359375 99.081314 1260.946533 99.117882 1332.759277 105.071274 5263.391113 107.08725 9555.693359 108.959816 5297.77002 109.094696 5667.850098 109.101418 75134.570312 110.105965 7829.855957 111.081642 2686.396484 112.435577 1378.722534 119.087013 7866.57959 121.102791 6043.503906 123.116943 19727.845703 124.121521 1489.081909 133.087418 1954.660522 133.102768 6269.723633 135.1091 1508.967651 135.118347 7295.630371 136.08432 1291.986206 144.616776 1179.439087 145.103119 6157.180664 147.116837 9380.168945 149.134018 6022.408203 155.861359 1273.2229 157.102829 2284.2229 159.116852 13411.06543 160.007751 4828.17334 160.875717 1346.051636 161.134567 8216.584961 163.112671 1451.102783 163.575943 1652.766113 165.153519 1333.28833 165.166016 7534.203613 165.574051 1611.311768 172.581329 1752.42395 173.134201 4115.628418 173.736877 1248.699097 175.150681 12131.763672 176.002808 6532.243652 176.022583 1422.85437 178.016006 30002.472656 178.169571 1317.966919 183.174301 38663.402344 184.180038 6915.692871 185.134567 1842.005127 187.114105 10284.735352 187.150024 2738.232178 188.118774 2194.553711 189.166199 1540.324219 199.151184 7228.277344 211.635208 1461.755005 212.632324 35247.523438 213.165573 2529.220947 215.145157 1342.916016 215.181747 2751.007324 217.161209 4295.097656 220.640335 1769.910645 221.139099 1402.41748 221.634277 30289.507812 229.199326 1277.412842 230.249603 3801.741455 231.176086 1475.415894 231.253754 1411.934937 253.148041 1766.189941 253.197632 2054.790039 254.211746 8867.583984 255.185349 2931.556641 255.210236 30891.126953 256.219788 2603.341553 271.177887 3342.196777 271.20929 28660.289062 271.322052 2451.242432 272.224487 57409.972656 273.096069 2159.492676 273.190063 15471.985352 273.226196 77220.320312 274.185822 2572.746338 274.223694 9065.709961 274.278656 6577.118164 END IONS BEGIN IONS TITLE=CCMSLIB00016339780 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339780 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339780 SCANS=1375 81.071266 4398.299805 83.086639 3278.35498 84.216751 881.824951 85.098053 817.846802 85.102516 6316.687012 87.044968 1034.33374 90.050179 4261.343262 90.055458 89656.25 91.060005 4088.578613 93.355728 811.21936 94.22419 902.357361 95.08593 7968.85498 97.102287 1545.408569 109.101608 7068.997559 135.11824 897.853333 150.103867 1933.541626 183.176895 4865.372559 190.884232 968.30603 203.144775 1261.31958 230.14299 1275.733643 232.169464 1589.298462 233.078674 1182.887573 255.13887 1248.545288 271.173401 1932.010986 271.204895 1081.992065 272.152649 1310.245117 272.271271 1112.092285 272.299133 5967.505371 272.693573 1565.438354 273.094208 16794.392578 273.144562 1571.576904 273.189331 6846.057617 273.225861 8529.294922 274.228271 1257.979126 274.273773 29000.759766 285.70285 974.297913 END IONS BEGIN IONS TITLE=CCMSLIB00016339781 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339781 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339781 SCANS=1376 76.040237 1697.178101 79.055389 6333.564453 81.070419 38400.332031 82.074257 2473.82666 83.05014 2313.721924 83.086075 28233.654297 85.065338 24930.837891 85.101692 26571.871094 86.061668 1296.811035 86.105423 1337.705444 90.055435 931253.1875 91.053917 3199.055664 91.0588 31777.507812 93.070389 12171.256836 95.050087 1905.347778 95.08593 63597.464844 96.090103 7623.728027 97.065186 8118.589355 97.101479 19986.75 98.105751 1572.213867 99.045082 2555.186035 99.080605 8839.022461 101.060715 1399.297729 103.076797 4967.574707 105.070129 12290.249023 107.050209 1257.729614 107.085678 13345.033203 109.065529 2298.393799 109.101471 41969.285156 110.069244 1010.45575 110.105698 5749.897949 111.081787 4713.905762 111.118225 5391.640625 113.097008 1537.657715 115.040016 2329.296143 115.076401 2144.625732 117.070496 2410.250488 119.085754 7667.745605 119.673531 1055.786011 121.10141 13279.500977 122.105598 1589.039795 123.081688 1562.422119 123.11702 12136.567383 125.097183 2335.631836 126.10054 1304.521851 127.11248 3602.132812 129.071152 4841.400391 131.08699 6958.717285 133.101486 9404.806641 134.072235 1924.691406 135.081955 5625.889648 135.116638 18013.273438 136.085236 1364.694214 136.120834 2077.269775 137.096603 1918.358521 137.133102 2711.028564 139.112701 2399.362549 141.092194 4568.297852 141.128586 2123.118652 143.08696 6035.032227 145.100815 8759.542969 147.081909 1410.629028 147.108231 1311.311035 147.118515 7257.135742 149.097672 4632.212402 149.134109 7506.557617 151.077118 1214.010376 151.149796 7557.858887 152.15271 2008.39502 153.129028 5923.172852 155.086411 1938.175049 155.10788 2292.318848 157.101227 12371.674805 159.081467 1711.754761 159.105927 1378.098999 159.118591 6932.564453 161.097931 2282.432617 161.13385 5370.158691 163.113174 1561.601685 163.148041 11232.402344 165.165756 2399.136719 167.107986 1539.408813 169.102905 2095.455566 171.081787 2014.737793 171.116241 9853.337891 171.139481 3539.813477 173.097565 1206.745361 173.132187 8558.708984 175.015045 9753.040039 175.112961 1690.773804 175.14975 4312.186523 177.091904 1270.545776 179.144409 2610.365234 181.158585 9158.148438 183.118668 1212.984375 183.174225 18153.966797 184.179733 1919.24646 185.097778 2483.234619 185.132614 13425.619141 187.112808 1385.833008 187.149933 1626.302368 188.116653 1351.322266 189.128632 1506.458618 189.165787 2413.425781 191.144348 1400.19812 195.1185 2610.167725 199.115005 1404.270264 199.151123 4801.180664 201.165802 1355.51355 203.145996 1485.160034 209.135681 1489.552368 210.106781 978.47168 210.136826 1538.099121 211.152527 2000.847656 211.169159 10284.730469 211.207718 1708.199585 212.174286 2051.875 213.09549 1692.051025 213.127472 23518.285156 213.166443 4453.655762 214.13205 1600.372192 215.146088 5772.957031 215.181641 2403.29834 217.143814 1724.253052 217.197037 2621.80249 219.212738 1574.094238 227.182114 5884.166992 227.201981 1575.292236 231.177399 1750.257324 235.207825 1847.643066 236.213562 1453.858276 237.186554 2245.383545 240.232773 3681.170898 241.122635 20260.517578 242.128006 2498.244873 254.215805 5080.296387 254.249359 1798.454712 255.141129 6953.129883 255.173691 8838.945312 255.212845 9602.952148 271.172272 4500.612793 271.208771 9800.500977 271.318451 21222.541016 272.174194 5772.932129 272.224579 17438.076172 272.253815 1053.966431 272.263702 1012.579529 272.322632 2949.908691 273.098816 6456.458984 273.121704 1556.426514 273.126068 1616.693359 273.152313 34415.601562 273.187317 16880.978516 273.227692 19519.921875 274.155029 4901.840332 274.189362 6129.063965 274.222748 8821.206055 274.273773 24878.470703 END IONS BEGIN IONS TITLE=CCMSLIB00016339782 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339782 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339782 SCANS=1377 76.036644 1102.866699 76.040512 6021.538086 79.055542 5460.973633 81.070473 51680.667969 82.074638 4922.058594 83.050385 2726.319824 83.086098 36162.992188 84.08963 2846.180908 85.061241 1683.681641 85.066086 7357.188965 85.101677 39519.039062 90.050217 77662.265625 90.05545 1454490.0 91.05378 7729.608398 91.058792 52136.914062 92.060104 1814.113159 93.070389 11837.584961 95.050194 1619.939331 95.080566 3895.22876 95.085976 84173.101562 96.09021 9917.171875 97.064957 8117.842773 97.095734 2074.041504 97.10154 24202.386719 98.105537 2312.446533 99.045357 1362.414551 99.081772 7298.583984 101.060936 1133.946411 104.352943 1196.9104 105.071053 5451.135742 107.085754 10797.611328 109.065971 1724.467407 109.094795 3744.125488 109.10144 54633.460938 110.106163 5391.14209 111.082085 5023.150879 111.118103 4515.605957 112.121567 1470.775757 113.09713 2017.895142 115.076805 1452.787964 119.08593 9766.873047 121.101334 13609.211914 122.105789 2384.273438 123.081558 2479.948486 123.11837 15312.5 124.12101 2195.713867 125.097588 5764.307129 125.133934 2063.292236 127.075958 1328.225098 131.086044 3497.564209 133.101288 15455.546875 134.105743 2536.48877 135.116989 12907.020508 136.122055 1804.003906 137.097153 1805.832153 137.133636 4519.84668 139.076111 1984.704346 139.113403 4678.978516 141.092285 1949.482422 143.085892 1342.369507 145.102768 6190.588867 147.116577 12355.674805 149.13446 5914.57666 151.113403 5232.788574 151.149323 1455.440308 152.154343 1397.577148 153.093475 1250.266602 153.129211 1834.545166 155.107544 1834.721313 157.102783 1484.349243 159.118942 6595.9375 161.097473 1396.967651 161.134842 9940.333984 162.137817 2393.858154 163.148407 10988.883789 165.128998 4490.363281 165.165497 4273.34668 171.118362 2428.047852 173.134613 6924.190918 175.078629 1340.75708 175.114471 1896.947998 175.149658 2603.214355 179.144928 1287.463379 181.160172 4368.912598 183.174149 23087.994141 184.180038 2061.791748 185.134201 2016.358887 189.113983 1823.041016 189.166397 1821.937256 191.072235 1976.343262 191.181168 1812.817017 193.197174 1801.195068 201.166306 1764.465332 203.071793 1853.123291 203.129318 2523.71875 209.191956 1254.339355 213.132263 2074.301758 213.166077 2439.153076 215.145966 2007.728882 215.181778 1536.005737 217.198181 21769.878906 218.198303 9065.299805 227.20253 1630.671753 231.139221 1363.314941 231.177246 1230.165405 235.205399 11226.461914 236.212433 4337.838379 237.188522 1663.418213 254.21727 2079.629395 255.14064 1912.963623 255.177521 3968.536621 255.213715 4676.597656 271.250916 1357.773804 271.318726 28928.253906 272.170166 6909.075195 272.222626 29121.84375 272.298218 5823.327637 272.325439 4606.675781 273.149139 13336.93457 273.187897 9850.439453 273.226837 16553.423828 274.156128 1484.033325 274.18576 5703.564453 274.228027 1350.877319 274.274109 10669.993164 END IONS BEGIN IONS TITLE=CCMSLIB00016339783 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339783 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339783 SCANS=1378 76.040146 2647.560547 78.281075 2015.19519 79.054901 12135.790039 81.070496 61772.976562 82.073807 7600.170898 83.049736 5365.109863 83.086151 33602.179688 84.089424 3307.645996 85.065422 5080.881836 85.10173 44771.304688 86.060837 2040.552856 90.055489 1786539.75 91.054771 3032.065674 93.070488 12815.352539 94.073753 4215.211914 95.049774 2200.743896 95.085983 109491.59375 96.089096 12792.482422 97.065056 8758.504883 97.101601 22703.757812 98.105141 7724.175781 99.081009 4151.108887 105.070488 4698.73877 106.073608 2665.485352 107.085762 13813.464844 108.089424 3961.654053 109.065033 2144.495361 109.101547 71570.757812 110.1045 10784.349609 111.080612 29988.140625 111.117126 5376.38916 112.120911 3901.675293 113.097 2043.994385 119.085976 5969.341797 120.089256 2583.442627 121.101341 15140.354492 122.105141 4290.797852 122.276817 1506.942749 123.080788 2404.088379 123.11702 23658.935547 124.08429 1733.091675 124.120522 7709.251465 125.096481 10166.81543 127.112228 7577.474609 130.096848 1521.101929 131.085831 3034.469971 133.101227 5386.271484 134.104813 6132.23877 135.080597 2823.669434 135.116623 12088.304688 136.120544 3949.653564 137.095901 1931.698975 137.13269 4957.518066 138.135345 3802.6875 139.111908 6126.558594 141.127487 15730.430664 143.086533 1786.68396 145.101852 3707.044922 146.10524 1943.196167 147.117233 5451.04248 148.120377 7423.064941 149.096832 2785.078613 149.132523 8468.646484 150.135986 3436.200439 151.14856 6502.212891 152.115479 2826.194092 152.151611 4775.532715 153.127686 5558.936523 157.10025 1946.029785 158.10466 2142.389648 159.11731 2979.503906 160.120483 3141.190186 161.132675 3934.850098 162.136124 6486.805664 163.148163 5246.520996 164.151718 5581.596191 165.127548 4284.974609 165.164215 5932.010254 165.556061 1598.917847 167.143448 7509.379883 172.120712 3339.403564 175.014771 10307.088867 176.151642 3551.413574 177.164322 4511.364746 178.167786 3075.286621 179.143448 4512.349609 180.146194 2496.052246 181.158722 12709.814453 182.161911 1829.078125 183.174423 25278.193359 190.167801 2328.440674 191.179337 14481.65625 195.174118 10980.563477 198.136887 5552.398926 200.152649 2357.004639 201.164703 2130.466553 208.214005 8147.197266 209.190536 17038.345703 212.152542 2398.976318 214.67482 2783.987793 218.162811 3835.744141 218.198349 23538.017578 219.174744 6430.568848 219.208771 1944.229614 226.167664 2922.192139 226.225845 3223.875732 230.190659 2261.419922 231.137985 3634.683838 236.173248 4404.251465 236.209076 10890.904297 237.18483 58618.773438 254.161896 5033.925781 254.185608 2150.67627 254.217361 5887.873535 254.247452 3470.71582 254.285721 5360.325684 255.195404 37373.761719 255.224289 2834.119873 255.232422 2712.651611 272.141449 2693.127197 272.171326 12502.003906 272.198181 5154.022949 272.22525 24162.974609 272.262085 3779.220947 272.2948 54185.867188 272.322449 7873.48877 END IONS BEGIN IONS TITLE=CCMSLIB00016339784 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339784 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339784 SCANS=1379 76.65229 1055.011963 79.054764 4564.612305 81.070427 43263.214844 82.073822 2639.59668 83.086082 38419.367188 84.089371 1991.424561 85.065277 2593.169189 85.1017 60834.636719 86.09697 5927.29541 86.105095 4932.467773 90.055435 1067424.625 90.091774 5056.099121 91.053192 3339.697998 91.058708 37279.367188 92.059837 1556.100952 92.679398 1224.376831 93.070305 6562.895996 95.085899 115504.742188 96.089302 11665.24707 97.065094 2709.133545 97.101547 23293.330078 99.080856 6369.407715 99.117233 1766.503418 101.059914 1324.528442 104.0709 55073.757812 105.069054 1709.152466 107.085938 5677.144531 109.065376 1806.801514 109.101433 82986.367188 110.105003 6164.430176 111.080528 4348.906738 111.117233 1490.018555 113.059364 1362.830688 113.096359 2082.404053 117.070076 1558.195435 118.086395 44423.027344 121.101219 8446.204102 123.080315 2518.684814 123.116966 18315.494141 124.12014 1556.680786 125.096443 1859.724365 126.098518 1249.029419 131.086151 2229.911133 132.102402 2705.099609 133.101562 5549.310547 135.116898 7762.348145 137.096527 1339.61731 137.132477 2707.141357 141.090378 1484.942871 143.085815 1208.135376 145.101547 5545.839844 147.080688 1245.74231 147.116684 2364.205811 153.128967 1535.857056 155.142319 1445.533203 156.137985 1259.053955 156.174591 7042.966309 159.116592 1730.119507 161.096207 1085.076538 161.132263 1961.951416 165.163483 13231.820312 170.153412 1295.495728 171.082382 1408.713135 171.117508 1699.062622 173.096542 1728.228882 173.132309 1851.373901 181.034546 2071.606689 183.17424 151076.015625 184.17778 23330.212891 184.20488 1347.643188 185.132446 1260.341187 186.220459 1350.92334 187.111572 2089.647705 189.16423 1441.465698 199.045776 2010.970581 199.11203 1708.593018 199.148682 1585.48645 200.200287 9006.723633 203.14296 5012.676758 207.050583 1945.999878 211.111679 2654.251953 212.200729 57159.902344 213.127884 1414.961182 213.163803 1451.154541 213.204132 8985.713867 217.195267 5927.802246 218.198547 4378.111816 226.216309 16980.173828 227.178772 2193.954346 227.219742 2149.348145 230.24617 1649.78064 231.13681 5196.249512 237.185074 4601.813477 238.187805 1653.460205 240.231934 13082.972656 244.227097 4513.871582 251.076096 1541.821411 253.159515 1498.11731 254.211182 262033.9375 254.250793 6765.418945 255.116135 1352.089966 255.140533 1489.746704 255.173141 6681.874512 255.214508 53779.707031 271.167725 2585.683105 271.241882 1525.077515 271.273254 5213.862305 271.318665 6786.45752 272.222229 63657.746094 272.258148 227164.71875 272.293121 24485.412109 273.151794 3171.591797 273.184204 13789.25293 273.22467 17180.507812 273.261566 51607.804688 273.294556 4912.968262 274.146332 1458.833984 274.189178 1429.428955 274.233704 1639.557495 274.273804 19555.501953 END IONS BEGIN IONS TITLE=CCMSLIB00016339785 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339785 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339785 SCANS=1380 81.071129 3781.138428 83.086967 4389.937012 85.101799 6736.027832 88.076736 1079.53125 90.050224 5933.629883 90.055435 108723.0 91.059967 4135.94873 95.085983 9018.303711 97.102402 980.270264 109.101593 6369.313965 111.081535 1342.601807 118.502808 868.609009 123.117889 2754.787354 130.56778 879.404785 146.63031 887.516663 148.088638 2055.011475 150.104477 4978.708008 161.953842 955.126099 166.368698 1006.212463 168.529892 950.976379 175.112869 1046.805664 183.177002 4972.682617 203.146286 3444.923828 230.142548 1625.264648 232.170242 1118.998413 272.153381 3775.457031 272.177399 1537.967896 272.294769 13045.830078 272.690338 1388.935791 273.093597 20668.582031 273.155518 1663.644775 273.188568 9830.688477 273.225769 8395.898438 273.301056 2942.052734 274.100708 1188.023682 274.22934 1486.126099 274.27359 31651.197266 END IONS BEGIN IONS TITLE=CCMSLIB00016339786 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339786 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339786 SCANS=1381 79.054802 17881.199219 81.070396 643572.3125 82.073769 32678.234375 83.086044 558954.6875 85.06517 44989.890625 85.101639 1226761.25 86.104958 91481.429688 90.055382 51003728.0 91.052567 216163.921875 91.058578 1978681.125 92.059647 116848.09375 93.070564 22599.3125 95.085869 2050342.625 96.089119 154852.84375 97.101418 272243.3125 98.104469 23168.007812 99.117317 30002.076172 102.128029 22899.644531 109.10141 1304563.625 110.104942 113054.609375 123.116898 284371.40625 124.120399 20426.464844 149.254623 18632.876953 160.49353 19151.921875 165.163849 100929.664062 168.995224 20438.746094 183.174301 756000.875 184.177658 111229.414062 184.813904 18054.392578 186.221619 110484.0625 187.224731 238912.375 254.210983 73294.296875 271.318359 3188021.5 272.221558 825555.0 272.252136 26479.828125 272.321686 799359.25 273.225464 163887.71875 273.325989 28972.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016339787 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339787 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339787 SCANS=1382 76.039902 22715.480469 79.054924 12925.017578 80.054817 1132.290039 81.070412 98778.734375 82.073677 8174.373535 83.049843 5782.388184 83.086037 75044.882812 84.089203 10529.260742 85.065292 24925.398438 85.101685 73038.242188 85.105988 2068.263672 86.104851 2770.959717 87.044632 1296.603271 89.060158 12116.886719 90.055412 2610206.75 91.053276 10698.117188 91.058731 84513.890625 92.05954 2286.768555 93.070305 27314.134766 95.049728 2233.161377 95.085892 181576.28125 96.089081 19029.042969 97.065147 17764.132812 97.101532 55702.402344 98.104599 5060.176758 99.043976 1603.636475 99.080635 15060.681641 99.117027 2243.466797 101.060036 2913.475586 103.075722 1672.70105 105.033546 1773.091309 105.070221 16509.511719 107.049606 2609.099365 107.085823 32555.726562 108.089233 2411.23584 109.065277 2905.827393 109.101418 125020.632812 110.104813 17605.833984 111.044327 1897.698608 111.080887 14065.12793 111.116905 15173.532227 112.11982 2337.290283 113.060112 1498.606934 113.096252 7584.44873 115.075706 1885.684326 117.069931 11830.78418 119.049187 1210.207275 119.085648 19036.103516 120.088791 2280.804932 121.065056 2278.159424 121.101219 40616.15625 122.10453 2975.51709 123.080536 6095.983887 123.116859 39207.640625 124.081474 1188.229248 124.120369 6569.35791 125.096306 8972.503906 125.132614 2554.849854 127.075142 1502.030884 127.111717 2750.595703 129.069962 2707.51416 131.085663 15244.248047 133.065155 3076.7229 133.085648 5448.329102 133.101303 28482.917969 134.104858 5475.692871 135.080063 2357.266846 135.116791 42968.78125 135.126389 2317.304932 136.120102 6325.086914 137.095612 9137.34375 137.132538 10404.72168 139.112076 10841.526367 141.090652 4408.071777 141.127518 5758.492676 143.055588 1421.356567 143.085464 8582.672852 144.08931 1646.177002 145.101013 22083.009766 145.229965 1151.21167 146.104477 2477.552734 147.080704 5696.940918 147.116669 19931.050781 148.120071 3018.678223 149.096375 11729.396484 149.132263 17087.351562 151.111969 5811.333984 151.148376 5821.399414 153.127197 10187.107422 154.183304 1218.724854 155.085281 2425.322754 155.10704 2383.940918 157.101364 11155.792969 157.122284 1577.692627 158.105194 2814.453857 159.080063 2224.331543 159.116669 22976.910156 159.192932 1433.149902 160.119873 1494.171143 161.060303 1367.868042 161.09639 7149.746582 161.132156 15776.042969 162.099747 1504.250732 162.13559 5041.094727 163.111603 6770.424805 163.148056 29975.810547 164.151352 2470.083008 165.127426 5370.600586 165.163788 5674.342773 165.980865 1188.562622 166.166061 1145.484863 167.105942 1540.773071 167.142807 1927.753662 169.100708 5280.180176 171.080612 1494.832031 171.116501 14833.304688 171.137985 6334.385742 172.119659 2138.56543 173.09668 2346.486328 173.132324 24093.283203 175.111526 3019.314941 175.14798 8846.316406 176.152725 1672.142334 177.163269 12002.004883 179.143661 1684.147949 181.10025 1963.02063 181.158432 14335.040039 183.117081 2528.104736 183.174149 42838.164062 184.177872 2886.322754 185.095352 1927.018921 185.132172 9043.570312 186.128494 7997.675781 187.11174 2222.996582 187.147644 7990.100098 189.111969 4323.114258 189.127701 8913.197266 189.163818 6108.055664 190.131454 2877.029297 191.142761 6080.500977 191.179947 2961.705078 195.117386 2931.990723 195.174026 5787.614258 197.131851 5339.231445 197.189713 2038.11499 198.136292 1793.629883 199.111465 2017.121704 199.147598 15561.392578 201.126984 2915.536865 201.163681 2951.671875 203.12738 5472.753418 203.143143 5451.589844 203.17897 1765.90979 207.210114 2696.547119 209.13208 1729.221313 209.152908 1839.386719 211.147736 5433.003418 211.205551 4799.924316 212.15033 1790.368652 213.163803 9199.591797 214.166962 1871.413452 215.143463 8875.658203 215.179337 5782.54834 216.183075 1209.761841 217.123978 2026.279419 217.14296 7298.828613 217.161163 2370.718018 217.195145 19101.767578 218.199051 7450.71875 219.211273 2561.258057 225.163239 1590.04895 227.143097 5057.005859 227.179138 15120.150391 227.200836 6205.884277 228.182129 2577.484863 229.158142 1893.306763 229.193726 2316.699219 230.107559 1755.032104 230.163956 1754.594238 235.205368 9850.274414 236.208557 4846.297363 237.162872 4808.92334 237.184357 2712.642822 237.219162 1953.19043 245.226578 11787.385742 253.194824 9484.00293 254.197449 5893.319336 254.216537 2185.459473 254.247345 11199.834961 255.115021 2304.829102 255.138336 6593.557129 255.172714 9492.649414 255.213516 20768.345703 271.169312 8063.554688 271.205231 41571.339844 271.228424 3333.025879 271.31842 85142.773438 272.120605 2282.071045 272.169556 10725.242188 272.202667 10065.727539 272.220825 43379.101562 272.256927 2693.901123 272.293396 4917.561523 272.322144 16683.351562 272.687408 6320.775391 273.092896 7659.258301 273.125427 7845.595703 273.148071 29406.742188 273.183258 22819.705078 273.221558 37195.898438 273.325836 2127.154053 274.151001 6106.708984 274.184357 4528.032227 274.215698 12378.84668 274.272858 12790.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016339788 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339788 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339788 SCANS=1383 76.039993 23893.220703 79.054764 10899.457031 81.066109 4780.129883 81.070427 99112.5 82.074486 8600.164062 83.050232 3126.734375 83.081573 4164.129395 83.086044 73031.546875 84.090179 6237.929199 85.065308 21087.447266 85.096771 5709.556641 85.101677 95559.335938 86.105644 7610.01123 90.05542 3236916.0 91.053452 19124.392578 91.058662 120587.257812 92.060074 5742.242188 93.070244 31616.144531 94.074326 2412.657715 95.050385 7872.381348 95.085915 204538.390625 96.089294 22158.177734 97.065102 10135.777344 97.101547 45949.042969 98.069031 1983.665283 98.105888 6341.799316 99.045067 1948.703369 99.081734 9580.887695 99.11792 1909.735596 104.070946 33313.203125 105.071236 22746.544922 107.085777 35172.097656 108.090225 3318.543213 109.059288 1379.503052 109.066208 9334.050781 109.094559 7952.150879 109.101402 134429.640625 110.105042 14347.636719 111.080925 10335.224609 111.116943 13344.913086 113.097511 7985.562012 114.035049 1646.05896 115.075943 1456.382568 117.070999 3373.3479 119.085503 37246.386719 120.090164 2762.071777 121.065697 1463.158813 121.101395 32924.984375 122.106064 6142.988281 123.081497 3143.692627 123.116882 41703.875 124.121819 6623.964844 125.089027 1724.793823 125.097389 8549.664062 125.134148 2193.032227 127.076111 1837.221436 127.113281 6111.038086 131.085724 14402.354492 133.101273 31810.314453 134.105026 4403.997559 135.081314 3394.416016 135.116821 35891.785156 136.121292 6106.665039 137.097809 7410.673828 137.134155 7037.841797 139.076584 1663.852905 139.113342 7873.09375 141.092331 3106.898926 141.128525 2731.25415 143.087036 6626.998535 145.101273 21738.130859 147.081161 2995.093262 147.116638 38436.019531 148.121307 2640.056885 149.097443 5260.076172 149.132431 14746.623047 150.1371 2316.251709 151.113754 6720.499023 151.149017 2953.682373 153.091873 1990.067871 153.128723 2791.222412 155.108582 2317.275635 157.103195 10512.083984 159.081757 1746.757935 159.116699 49929.738281 161.098175 6504.078125 161.132248 18115.396484 162.137589 3078.607422 163.113037 2177.546875 163.148132 19149.757812 165.129242 6475.677246 165.165665 8272.116211 171.116669 10955.253906 173.098602 2026.184326 173.132202 22356.929688 175.113632 3420.523193 175.148087 13243.168945 176.153275 2363.481689 177.12941 1886.557373 177.166153 2280.198975 179.144882 2984.011719 181.145889 1557.462891 181.160675 6682.007324 183.118103 3382.249268 183.174271 51807.449219 184.180328 9697.514648 185.135056 8029.707031 187.113113 2019.533813 187.150223 5607.366699 189.114578 2518.781006 189.128937 2670.782715 189.163559 50826.8125 190.170212 3419.759521 191.143951 4828.956543 191.181885 3001.316895 193.196808 2989.883545 194.199905 2006.171631 197.134872 2552.122314 197.190979 1815.072144 199.115982 1722.307495 199.14801 13587.621094 201.165878 1836.634033 203.128632 2068.878906 203.145416 6352.384277 203.181763 2120.214111 209.192703 1883.285156 211.150421 2128.079346 211.209534 1569.096924 213.129715 2868.11084 213.163437 14998.710938 215.146301 3259.04541 215.179169 38388.871094 216.185486 3392.323486 217.159821 10163.229492 217.19809 18962.285156 218.198715 11425.123047 221.93959 1664.249634 225.21553 6553.955078 227.181763 2674.139893 227.201721 2008.661987 229.198013 5605.474609 231.177322 2373.708252 231.213821 2173.513916 235.204605 12012.945312 236.21167 7441.928711 245.195129 1822.596191 253.218796 2640.603516 254.215302 6349.184082 255.143097 1675.116211 255.177155 7192.342773 255.211685 33972.300781 256.216003 2072.425049 271.204163 10336.624023 271.231842 3135.55957 271.318634 35002.496094 272.17514 2263.344238 272.226501 69263.335938 272.262329 157946.515625 272.325287 5170.525879 273.153137 11379.967773 273.188446 19172.070312 273.225616 115103.460938 273.265167 34945.269531 274.191925 2880.19873 274.228516 13827.582031 274.273926 14177.539062 291.204895 1551.667847 END IONS BEGIN IONS TITLE=CCMSLIB00016339789 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339789 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339789 SCANS=1384 75.723434 854.615479 81.070595 2611.594482 83.08654 2152.052979 85.045837 1059.01416 85.065742 1883.211548 85.102417 5400.856445 90.050087 4165.567383 90.055435 111930.742188 91.059479 4201.759766 95.085831 12271.167969 97.102295 1406.801025 102.15287 811.000366 109.101364 9864.620117 123.117676 2019.497314 124.08799 1311.530151 137.134033 849.693237 137.803513 830.71051 147.117813 940.140686 150.104156 4849.427734 150.662903 840.827576 175.110657 927.538147 183.176727 6317.758789 183.462784 873.434814 197.132965 1203.907227 203.145813 4217.692383 233.079407 1085.930786 247.512421 1017.437378 254.249573 1620.580811 255.11647 1060.339111 255.173981 1178.510742 256.268402 1513.211304 271.171448 1305.894897 271.321411 1850.625854 272.124969 1068.136719 272.151154 1738.313354 272.177887 1777.428345 272.202881 1083.196533 272.271149 976.767578 272.298706 5681.255859 273.098663 16220.595703 273.14801 1884.666382 273.188354 9105.912109 273.225189 8887.96582 274.273773 31843.111328 END IONS BEGIN IONS TITLE=CCMSLIB00016339790 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339790 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339790 SCANS=1385 79.055168 2509.469727 79.076653 1119.769287 81.070389 31043.898438 82.074829 1083.369995 83.050446 1542.690552 83.08606 23648.908203 84.090073 1616.514648 84.171623 991.365784 85.029457 941.707092 85.066048 6899.894043 85.101677 35533.277344 86.097572 1927.863281 86.10569 2195.536865 87.044876 1093.271729 88.076942 1051.704224 90.050224 33607.371094 90.055405 622699.625 91.053741 3421.588623 91.058701 23019.490234 91.925919 1225.052124 93.071022 5618.30957 95.05024 1903.061523 95.085915 79566.53125 96.090202 8347.157227 97.066284 5632.768555 97.101562 15170.917969 98.106377 1257.395142 98.418236 1048.427979 99.044571 8840.117188 99.081825 9404.199219 105.034683 1026.442749 105.07132 4760.370117 106.087273 1368.293091 107.085831 7828.678223 109.065941 2123.885254 109.101402 55063.425781 110.105736 6078.008301 111.045502 1758.331543 111.081558 3809.546875 111.117493 3086.046143 118.0877 5399.265137 119.086914 5956.067383 121.102768 7657.044922 121.553596 1172.00354 123.081856 5243.472168 123.116852 15278.563477 124.121628 2083.557617 125.060722 2187.530762 125.097145 2397.104004 127.076485 1245.980225 127.112793 2266.216309 128.071625 1105.71582 128.115906 1051.804077 129.071365 1623.308472 131.087067 4768.822266 133.102585 4767.95459 135.081955 1291.59668 135.118439 6702.040039 137.097244 1729.631592 137.133957 2494.07373 139.077057 1721.899048 139.112823 1607.239624 141.092453 1592.227051 143.086609 1841.817139 145.06601 1342.425171 145.103058 6261.969727 147.118423 7319.296875 149.09642 3437.184814 149.133499 1626.586792 151.113129 2095.338379 153.092224 1441.154541 157.103088 5290.027344 159.081299 3411.801514 159.118881 7172.872559 161.097137 1387.487549 161.134781 2568.746826 165.128403 1624.55249 165.165894 6713.664062 171.081711 1283.815674 171.10434 1656.853394 171.119064 5103.910156 173.097321 1412.603149 173.133118 2015.334351 175.040939 1236.269775 175.113373 1658.870483 175.149429 4329.241699 183.159271 4814.270508 183.174194 79273.351562 184.17804 11491.03418 185.098343 1651.269775 185.134628 2188.105713 187.113419 2615.71167 187.149872 1276.213013 189.093079 1360.648193 189.130402 1673.972534 191.181671 2118.23291 193.803345 1113.93689 195.118835 1517.526855 197.135101 1753.713623 199.149918 2301.537109 200.203003 2354.251221 201.166809 1387.154663 203.14502 2441.374023 207.051758 1432.821289 208.179184 1101.918823 211.151398 1761.425659 211.208267 1611.519165 212.182022 2479.854004 212.200546 27778.242188 213.129654 2219.522461 213.166504 4753.027832 213.207642 4414.484863 215.146042 1757.300781 218.200989 1353.376831 219.176697 1291.130127 226.217819 2817.984375 227.14624 2279.707275 227.181915 2224.42627 231.141113 1940.133179 237.184998 9673.880859 240.231461 22225.324219 241.239182 6624.272949 245.155762 1656.993652 245.191605 1291.823975 253.201263 1217.483154 254.186264 6690.001953 254.211136 134179.84375 254.247391 3921.17749 255.139175 11127.117188 255.174988 8401.729492 255.215149 28427.429688 255.255676 1581.291626 256.219666 1368.244507 271.170563 2056.364502 271.209686 1433.785645 271.278595 6239.095703 272.176025 8035.900879 272.222137 33572.148438 273.105133 1085.112915 273.152557 17331.898438 273.188904 22786.691406 273.227051 14373.066406 274.156342 1813.039673 274.189667 5604.668457 274.230988 3699.911865 274.273987 30340.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016339791 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339791 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339791 SCANS=1386 79.174446 814.628174 81.071129 1086.813599 84.961166 4634.696777 85.102432 980.518494 87.045021 1116.091187 89.138435 927.591797 89.695717 820.578613 90.055504 33914.613281 95.086609 1773.962158 109.102219 864.89679 117.139992 793.985107 119.728874 941.831116 150.104492 1235.223267 163.764313 1013.997986 174.903549 1003.402466 180.996445 1009.459473 187.168854 870.658936 192.913132 4525.98291 210.923874 1740.24939 220.906769 1536.255981 232.930817 2082.852783 248.902924 1463.814819 250.942566 1094.888428 266.912292 1376.830566 272.154724 1315.955811 273.098083 3661.712891 END IONS BEGIN IONS TITLE=CCMSLIB00016339792 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339792 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339792 SCANS=1387 76.040672 9159.547852 77.596291 962.065918 79.055565 4179.328613 81.063354 1103.164062 81.070473 39593.960938 82.074127 3121.377197 83.05043 1727.698242 83.086105 28344.429688 84.089684 2046.066528 85.02948 1075.937378 85.06601 7026.035156 85.101669 33985.027344 86.105644 2336.971191 89.061028 6274.258789 90.055412 1296735.25 91.053688 7249.357422 91.058739 48898.4375 91.147461 918.423462 92.06002 1956.337646 93.071236 10623.594727 94.07428 1353.988647 95.080475 5610.66748 95.085907 87476.71875 96.090363 8974.012695 97.065926 2645.912354 97.101517 18998.714844 99.045189 1464.305542 99.08181 4841.399414 102.064064 950.626282 104.954613 1025.834351 105.071381 5408.26416 107.086067 11476.683594 109.065971 1708.120728 109.094681 3493.093262 109.101433 55010.726562 110.104843 8437.884766 111.082047 4721.837891 111.111092 1403.836548 111.118317 7554.312012 112.121536 1272.690552 113.09684 2161.534912 115.076675 1222.334229 119.085579 9429.50293 121.06591 2645.549805 121.102737 11816.859375 123.11689 17198.171875 125.097153 2323.229004 125.133995 1778.991943 127.076477 1308.07666 127.112953 1351.814819 131.086899 6875.244141 133.101074 14232.033203 135.081589 2052.378662 135.116852 15206.523438 136.121475 2176.945068 137.097366 3965.56543 137.133453 2551.473389 139.11261 1830.499756 143.08699 2179.841309 145.101425 8169.052246 147.11676 11966.210938 149.09787 4546.052246 149.134369 8315.265625 151.113007 1628.525513 151.149231 1925.880493 153.128616 2310.750488 156.11174 2390.265625 157.101624 1273.030151 159.118835 6595.204102 160.121414 1273.836182 161.132324 9906.666016 162.13652 1506.247314 163.112732 1350.230469 163.15036 4859.11084 165.128937 1473.373413 165.165222 2137.766357 171.103531 1387.82605 171.115891 8093.72168 173.097595 1370.410889 173.134903 5065.926758 175.150681 4949.180176 177.165787 1650.082031 183.118225 1611.826172 183.174179 25173.199219 184.179459 2675.831055 185.134552 2472.441895 187.150238 1732.988037 189.129211 2116.559082 189.164871 1421.921265 193.196564 1499.49585 197.135086 2180.559082 199.150085 1240.121704 203.145905 2094.056885 213.147415 1327.36084 213.165268 1680.494385 215.145844 1592.531006 215.182144 2426.747314 217.194809 9613.592773 218.201981 5074.461426 227.181519 3691.03418 229.159439 1730.213013 229.19812 1569.033203 235.208984 6728.270996 236.211151 4316.365723 255.176025 2280.547852 255.214798 7049.363281 256.219513 1240.050781 271.176605 2100.494873 271.209076 9353.473633 271.246185 1880.944946 271.318848 23020.019531 272.17569 2261.398682 272.225983 23096.123047 272.26001 1878.411621 272.298981 1395.122314 272.325775 4793.183594 273.151611 5338.176758 273.187988 12649.115234 273.226166 23153.126953 274.155518 1313.220581 274.188263 1567.650635 274.226746 2082.417969 274.278259 16260.779297 END IONS BEGIN IONS TITLE=CCMSLIB00016339793 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339793 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339793 SCANS=1388 76.040382 1733.808594 79.054825 8478.076172 80.055252 1369.496094 80.724747 1016.506165 81.066154 3870.804932 81.070473 69853.9375 82.074692 6198.560059 83.050331 2740.236572 83.081627 2541.350342 83.086105 55849.175781 84.090347 5747.237305 85.065407 10279.071289 85.101723 41104.316406 86.105682 2609.102051 89.061119 7323.892578 90.050285 86633.3125 90.055481 1484024.5 91.054054 8039.327637 91.058891 53418.140625 92.060493 5497.746582 93.071312 20190.490234 94.074646 1542.582764 95.080627 6719.791016 95.085999 117039.75 96.090332 12882.912109 97.065285 12411.048828 97.102692 36686.34375 98.105789 2589.400146 99.044746 1293.565918 99.08194 8035.28418 101.061905 1417.952026 105.071388 16838.716797 106.074409 1269.816162 107.087105 30734.144531 107.098167 1074.32251 108.090012 1169.227051 109.065651 3631.117432 109.094902 4246.806641 109.101509 79850.046875 110.104889 13841.833984 111.080765 14871.620117 111.118423 10819.658203 112.121803 1100.657227 113.097717 5539.020996 115.076401 2162.22998 116.079758 1043.783325 117.071465 5520.556152 119.087105 15167.576172 120.057365 4422.683105 120.090202 1988.278564 121.066071 1432.436035 121.101349 29831.345703 122.106049 2445.712402 123.082024 5344.396973 123.116966 27845.21875 124.085098 1166.352539 124.12178 1447.890625 125.096359 8618.198242 125.134079 1567.964233 126.101181 1338.463745 127.076668 1747.480347 127.1129 1834.110352 129.071426 1640.95105 131.085693 13110.101562 133.066391 1266.139526 133.086899 1915.842651 133.101242 23410.800781 134.072556 2879.955078 134.105698 2457.715576 135.08197 2384.485107 135.116882 29575.566406 136.12149 2573.19873 137.095963 9025.269531 137.133942 7529.593262 138.13765 1339.572266 139.077118 1559.325195 139.111771 8450.079102 143.087448 5873.354492 145.103195 13043.922852 146.106461 1645.157837 147.082291 5014.665527 147.116867 20682.351562 148.120865 3620.092285 149.096161 8368.739258 149.134445 12017.738281 150.103302 1371.34729 150.137497 1712.461548 151.113678 5327.806152 151.149719 4644.133789 153.128448 2499.769043 155.086609 2130.497314 157.101059 8560.276367 158.106339 1538.778931 159.082016 2304.760742 159.116776 16914.673828 160.122147 1461.47522 161.09758 2501.126465 161.132401 11907.959961 162.137375 2242.717041 163.113434 4237.664062 163.150467 38558.160156 164.153061 2312.742676 165.128922 4796.36377 165.164978 2897.136719 167.144501 2781.981445 169.103043 2123.938965 171.116577 8146.226074 171.141861 1156.068726 172.121246 1383.594971 173.099121 1586.007568 173.1194 2920.317139 173.132507 30801.039062 174.137161 1835.217041 175.113861 1903.822998 175.150467 6232.791016 176.153595 1424.658081 177.114609 1517.700317 177.129257 1649.173584 177.16571 2741.962158 179.144913 1885.48938 181.158539 21894.728516 181.24675 1300.798462 183.119141 4372.219727 183.177139 22270.220703 184.179977 2713.041504 185.097473 1691.61731 185.135513 7741.655273 187.114456 1463.37915 187.15036 2213.762939 189.114319 2006.200806 189.12999 6471.901855 189.165604 3266.114258 191.146011 6416.474121 191.181641 2124.090576 193.161392 1669.748047 193.197601 1401.52832 195.120361 2479.528809 197.134521 4293.835449 198.139587 1349.557739 199.148254 9264.350586 201.165619 1664.670654 203.145782 1779.331177 207.059372 1234.043945 207.213043 2315.687012 209.136658 1542.334473 209.155304 3540.68457 211.150314 2734.66748 213.09227 1917.745605 213.167496 6375.255371 214.166901 1243.753418 215.146561 5310.89209 215.182526 6569.212402 217.162994 1918.309326 217.195404 18283.833984 218.201904 6201.202637 227.146149 4707.948242 227.182358 7372.04248 227.204575 5977.162598 229.160812 1591.981567 231.177826 2247.833252 235.205719 8792.84375 236.212051 4186.797852 237.187302 1680.594238 245.17627 2463.802246 253.197083 3325.647705 254.216827 1446.899048 254.251068 2146.289551 255.14061 3991.924072 255.176682 5756.605957 255.212524 21862.125 271.174255 6987.962891 271.210114 24099.123047 271.318726 14506.049805 272.116425 2909.700439 272.147858 1458.103516 272.174103 7734.604004 272.227539 29713.939453 272.325287 1945.839111 273.100128 4408.568848 273.147675 14676.257812 273.230469 29448.712891 274.127686 2221.675293 274.154175 2174.297852 274.191956 6655.048828 274.222778 8723.379883 274.278687 18530.478516 END IONS BEGIN IONS TITLE=CCMSLIB00016339794 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339794 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339794 SCANS=1389 81.071228 5388.865723 83.086693 3273.80249 85.102661 6249.408691 88.076836 1042.151123 90.050247 5427.845703 90.05545 93604.914062 91.054359 982.982056 91.059212 2995.330566 95.086006 8117.880859 97.102539 1918.73584 107.086777 1240.588379 109.101524 6986.030273 123.11808 1175.69104 124.088249 1572.104126 146.827545 992.286499 148.088577 1273.052856 150.104553 3670.760498 150.251083 1081.479248 183.175812 3119.337646 186.129196 1754.209106 203.145264 1588.996826 230.143723 1953.851929 232.171051 1612.441284 255.177719 1173.719971 271.171936 1676.896851 271.207214 1019.074951 271.32309 5191.637695 272.151581 1793.275513 272.177521 1823.649902 272.202484 1398.161011 272.231293 1095.556641 272.266083 2289.873535 272.294434 21684.345703 272.692535 1407.084595 273.094086 18327.261719 273.141083 995.005859 273.189789 8827.866211 273.226379 8009.881836 273.303101 4352.724609 274.101715 1561.650513 274.193726 1240.772095 274.227692 1038.978882 274.273773 32020.123047 275.238617 917.315063 END IONS BEGIN IONS TITLE=CCMSLIB00016339795 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339795 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339795 SCANS=1390 57.07024 13604.214844 59.77063 1502.315796 62.060513 2081.492432 70.992798 1411.076416 71.085617 8746.621094 71.65712 1396.6427 79.120277 1544.633423 83.085358 2083.18335 85.101112 10043.674805 90.054955 192465.265625 95.085602 11626.985352 109.101395 8453.642578 119.102371 1677.146484 167.608398 1515.982544 183.174316 2402.125 191.919296 1826.834595 230.247971 2023.253906 271.319611 3130.604736 272.259033 3765.047852 END IONS BEGIN IONS TITLE=CCMSLIB00016339796 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339796 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339796 SCANS=1391 81.066963 1140.457397 81.071236 5722.60791 81.214287 913.053833 83.08683 4895.414551 85.101654 7363.222168 87.347221 861.881287 90.047676 5776.700195 90.05545 174170.109375 91.054771 892.549866 91.059731 5763.348145 93.070984 1041.916748 95.085938 14072.756836 97.102364 3854.254639 106.087357 1604.803711 109.101509 8723.305664 111.081795 993.114807 121.101784 856.825745 121.17997 977.159546 121.899231 1034.234253 123.117958 1411.250977 137.133804 1289.012695 148.088593 1123.152466 150.104218 4269.936035 155.976471 1426.271118 183.177063 6199.390625 186.129456 1866.057373 202.414963 892.69873 203.145447 1498.999512 207.378082 1059.009521 217.163651 1064.938232 230.14209 2207.296875 231.178879 1142.879028 256.266907 1838.318726 271.171356 1403.360107 271.32251 2193.377197 272.152283 2039.575073 272.178375 1631.37561 272.294922 14003.097656 272.69046 1844.830322 273.098969 14471.638672 273.1521 1742.425903 273.187225 11360.145508 273.222046 7615.337891 273.262482 1351.018799 273.30246 4173.095703 274.274017 36516.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016339797 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339797 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339797 SCANS=1392 76.039886 7950.636719 76.07634 30980.023438 79.054848 6692.828125 81.070473 56065.960938 82.073692 7850.778809 83.049965 3714.2146 83.081139 1855.588135 83.086067 44055.902344 84.089539 6529.86377 85.065331 9260.195312 85.101723 36580.4375 87.04464 1445.28418 89.060371 2696.289795 90.055466 1192918.0 91.053596 6175.541504 91.058838 50498.347656 92.058968 1416.150024 93.070343 15351.803711 95.049644 2119.610352 95.085953 101417.164062 96.084053 1477.134155 96.089142 12822.412109 97.065239 7506.041992 97.101593 38792.34375 98.104774 2569.752686 99.080986 7361.910156 101.060059 1942.557739 105.07032 13025.961914 107.085876 19412.867188 108.089333 1489.198364 109.065201 5935.876465 109.101433 72630.757812 110.10482 9086.185547 111.080673 2387.208008 111.117119 10995.709961 112.120598 1584.563232 112.63031 980.586121 113.060081 1257.842407 113.096466 6912.070801 115.076019 1759.548706 117.070007 1724.202148 118.727615 1006.224915 119.085648 19838.640625 120.088638 2268.582764 121.101257 19772.822266 122.104813 2550.528564 123.08065 4641.80127 123.117004 25059.236328 124.120346 1662.849609 125.096405 7638.91748 125.133041 2542.105713 126.207962 1089.925537 127.075897 1391.362305 127.11142 1931.195923 129.09137 1197.790283 131.085831 2014.027832 133.101227 24064.263672 134.104919 2467.241455 135.080505 2709.244141 135.116974 17563.525391 136.120285 2477.937988 137.096085 6100.462891 137.132629 9931.755859 138.099182 1217.100952 138.135498 1156.289429 139.111984 6173.79541 141.090454 2155.60376 143.085724 1713.403809 145.101074 6745.402832 147.080368 1624.12439 147.116745 21375.681641 148.120728 4322.296387 149.09639 1507.087769 149.132874 8093.547852 150.102341 1295.617188 151.097397 1957.638184 151.111664 6303.547363 151.148026 4799.378418 153.127762 4550.184082 154.129471 1227.977661 155.106552 1217.521729 157.101013 4994.645508 157.122833 1826.256104 158.190002 1788.985352 159.080551 1377.030029 159.11644 9654.566406 159.194061 4078.47168 161.096161 2524.410645 161.132477 18956.203125 162.136032 2126.897949 163.147873 4482.32959 165.127869 5747.128906 169.101486 1583.135498 171.116501 3934.164795 173.132477 5451.038086 175.147934 8166.043945 176.15155 1914.784668 177.127701 1305.597046 177.164124 1945.30481 179.143387 4438.07666 181.158493 1427.914551 183.174698 20643.671875 184.178085 1611.994995 185.13269 1863.086182 187.112213 1375.974731 189.111832 1531.572632 189.12767 1824.848877 189.163284 11103.382812 191.071518 1163.029419 191.179962 2081.509766 193.195374 5526.097656 197.13237 2074.80249 199.148331 5476.708496 203.127213 2046.72644 203.143936 2015.824707 207.209854 1430.533691 213.163177 5070.190918 215.14212 2054.847656 215.178772 7847.020508 217.194992 28035.3125 218.198441 14890.115234 225.220001 1251.998901 227.180161 1975.469238 235.205292 15569.324219 236.209335 6347.374512 238.875626 1140.94165 240.232941 1929.146118 245.189346 1740.277344 253.195694 1789.596313 254.214066 1518.106812 254.247803 8142.276367 255.172928 2072.6521 255.212296 10189.496094 271.202728 2597.337402 271.226837 7398.104004 271.318634 72891.203125 272.170654 1427.4823 272.222137 23301.236328 272.257507 9013.050781 272.29422 1525.42395 272.321259 15150.033203 273.148529 8153.79541 273.184509 11381.180664 273.222076 29786.275391 273.258698 4985.452148 274.183441 2186.431396 274.223022 5407.474609 274.273529 11861.420898 END IONS BEGIN IONS TITLE=CCMSLIB00016339798 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339798 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339798 SCANS=1393 76.039986 29995.408203 79.054626 12458.664062 79.385017 1666.475098 81.070442 115758.664062 82.073692 10336.316406 82.495018 1263.645508 83.049789 5741.11084 83.08606 72874.382812 84.089516 3097.229248 85.065285 30441.521484 85.101669 102615.09375 86.097076 1736.212158 86.104866 9372.09668 90.05542 4060547.5 91.052803 19672.640625 91.058655 154250.0625 92.05957 11191.269531 93.070274 43837.363281 94.073463 1670.857422 95.0495 9264.352539 95.085922 240608.53125 96.08905 18750.078125 97.065132 40641.570312 97.10157 48059.210938 98.068283 2037.953369 98.104813 3373.196045 99.044434 2017.60144 99.080803 17616.578125 101.059753 2767.896484 101.097237 1698.960938 105.070053 35756.351562 107.085876 51771.003906 108.088928 2635.01416 109.065102 10972.902344 109.101433 162336.296875 110.104843 18449.994141 111.044746 2322.756348 111.080788 13591.711914 111.116875 9640.041992 113.096321 6297.154785 115.039268 1659.841797 115.075714 2051.837158 117.070213 7224.362793 119.085617 45504.230469 120.088791 2362.759033 121.065109 3179.161621 121.101227 35551.304688 122.104652 1962.545288 123.080399 7276.833984 123.116859 57159.367188 124.120384 5455.493652 125.060173 2031.633423 125.096191 12788.005859 126.0989 1345.580566 127.075279 5511.429199 127.111954 20763.947266 128.115143 2063.063721 129.070526 2281.508057 129.091141 1468.593628 131.085693 19384.960938 132.024384 1414.004639 133.101181 40927.367188 134.104645 2045.476196 135.080811 6279.931152 135.116745 42719.816406 137.096008 11912.552734 137.132431 8451.780273 139.076172 2019.738525 139.111649 3388.943359 141.090637 2542.607178 141.127365 22820.570312 143.085831 10703.360352 145.101059 37662.65625 146.104965 1342.099243 147.079849 1962.039795 147.116714 51451.660156 147.12796 3006.79834 148.120483 3464.648438 149.095917 7249.879883 149.132248 15959.711914 151.11145 6447.964355 151.148636 2090.068848 153.12735 5869.412598 155.106476 2077.583984 156.110336 3332.55542 157.100861 24890.085938 157.11232 1897.248169 159.081161 1901.42334 159.116684 90973.867188 160.120331 8068.186523 161.096298 6626.022949 161.132217 18172.316406 162.136414 1870.94397 163.111588 9269.400391 163.148224 18077.806641 165.127197 2496.67041 165.164017 9873.78418 167.106674 1773.826782 171.116409 17195.880859 173.095734 1806.677246 173.132431 33945.316406 175.075043 1612.685913 175.111893 6741.321289 175.148224 18910.125 177.164062 6770.789062 181.158859 7833.004883 183.117645 2339.155029 183.174255 66875.0625 184.177963 8565.398438 185.132294 16348.964844 186.137009 1829.700684 187.147797 12204.59082 189.127777 6720.914062 189.163651 101608.554688 190.167267 11410.182617 191.143158 9229.545898 191.17923 7016.11084 195.173248 1906.813965 197.13295 5709.209473 197.190201 2503.165527 199.111603 1756.978271 199.148254 25656.298828 203.106277 1668.575073 203.142044 11654.103516 203.179031 5510.431152 204.148697 1750.259399 205.157684 2103.849854 209.152618 1663.876709 209.190491 2131.936035 211.148727 2751.401855 211.205383 1719.937622 213.163605 20665.728516 213.183197 2648.897217 214.166916 6565.785645 215.144455 4672.87793 215.17923 72976.757812 216.182404 6316.985352 217.159088 18826.474609 217.194931 3242.208008 219.176315 1663.906616 219.210602 2504.873047 226.21611 1587.254761 227.143753 2845.540527 227.179047 5848.271973 229.19487 13127.874023 231.174988 2430.641602 231.210449 6062.428223 235.206421 2507.094971 237.18457 10308.658203 245.190872 1934.190918 253.193909 2516.224121 254.210526 7095.921875 255.173264 6847.82959 255.211456 61499.765625 256.215424 3177.251709 271.165405 1690.449585 271.210846 13207.878906 271.318512 48846.085938 272.169983 3266.272949 272.19809 6950.527832 272.222473 79388.15625 272.257599 8790.710938 272.293335 1518.606689 272.321991 9179.948242 273.147736 13766.371094 273.18573 28501.654297 273.221436 201442.671875 274.181885 5207.205566 274.22522 21298.130859 274.272583 15831.618164 END IONS BEGIN IONS TITLE=CCMSLIB00016339799 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339799 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339799 SCANS=1394 76.534164 843.929382 80.230721 803.770569 82.276176 978.500366 84.96093 4405.563965 85.102264 1238.712036 87.045105 1339.795654 90.055481 30983.039062 95.086609 904.704651 150.103653 1508.63269 157.462372 902.00061 192.912979 5453.817383 210.924423 4003.602295 212.12059 810.362915 238.919556 1501.157349 248.903061 3319.457764 250.941803 1463.876831 266.912994 1744.871948 272.15564 943.364746 273.096436 2335.812744 273.142548 1042.025757 273.166779 6501.482422 275.094574 1061.987915 280.729797 878.604736 END IONS BEGIN IONS TITLE=CCMSLIB00016339800 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339800 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339800 SCANS=1395 76.039955 12394.975586 77.038582 1765.825562 79.05468 2779.215576 81.07048 53164.25 82.073776 5668.745605 83.086113 43427.046875 84.089386 2595.64624 85.065407 7130.523438 85.101723 87822.765625 86.105103 6708.675781 90.055458 3306821.0 91.05262 12085.071289 91.058647 126409.453125 92.059502 6122.512207 93.070366 8146.865723 95.049988 1526.146484 95.08596 154295.078125 96.089172 13621.603516 97.065109 9523.094727 97.101524 25727.046875 98.104561 1959.911865 99.080833 7333.463379 100.083946 1877.818604 102.055 1559.669556 104.070946 101340.109375 105.069145 1741.038574 105.075165 2199.614014 107.085884 10939.806641 109.064819 1653.549316 109.101479 108179.304688 110.104858 12377.052734 111.080589 2628.679932 111.116982 2835.978271 113.09642 1344.199341 115.039314 1834.479004 119.085625 8801.012695 121.101418 8122.99707 123.080704 1410.276123 123.11689 28833.818359 124.120911 1968.137573 125.096001 2543.437256 127.075584 1676.045898 127.112076 1794.27063 128.744598 1653.276611 131.085709 3016.474609 133.101425 5107.166992 135.080338 1536.704712 135.11673 5690.776855 137.095627 2165.525391 139.111343 1410.284668 141.090805 1957.91687 141.127213 2167.533447 143.08548 2506.335693 145.100922 6352.633301 147.116821 2438.85498 149.095444 1318.065796 149.132065 2979.864014 155.106461 1645.945557 157.101334 1791.670654 158.190491 1445.084473 159.116821 9073.124023 159.193115 2086.038574 161.13205 1767.745361 163.147842 1701.734375 165.163727 7589.222168 170.400894 1270.168335 171.116409 2103.27417 173.133087 1926.821533 175.146027 1517.951538 183.174271 57401.503906 184.177765 10302.62793 185.132599 1715.345215 189.127075 1788.103394 189.163422 6614.678711 191.070312 1683.153564 199.147873 2194.077637 203.070923 1840.194092 203.141754 1426.185303 213.164276 4747.348633 215.179138 9013.682617 217.195114 1739.302856 227.177948 1512.78833 237.185501 2404.236084 245.188293 1744.428345 254.211487 2634.907715 255.138535 1521.209473 255.210266 7204.4375 263.853455 1284.53894 271.206329 2226.70874 271.318695 69677.4375 272.222504 65030.910156 272.257965 444139.21875 273.148865 10347.852539 273.185211 10423.003906 273.222626 33272.246094 273.261292 97393.742188 274.181824 1850.012939 274.225189 1842.456421 274.274414 22658.212891 291.142426 1170.151245 END IONS BEGIN IONS TITLE=CCMSLIB00016339801 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339801 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339801 SCANS=1396 84.960953 3799.248047 90.050301 2531.322021 90.055443 53330.167969 90.977837 1238.369507 95.086479 1494.313232 118.454468 858.94989 150.103363 1661.47644 192.519791 887.810669 192.912399 1962.633667 193.69162 793.442505 210.923187 1759.267334 220.909286 938.663025 222.946259 1067.904663 232.929947 3281.025879 248.903076 1351.613525 271.207977 1016.234741 273.097717 3642.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016339802 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339802 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339802 SCANS=1397 81.071213 5135.865723 83.086578 3395.276123 85.102531 5296.009766 90.050346 6143.642578 90.055466 115319.992188 91.059608 3481.160156 93.071083 1611.280029 95.085945 12008.015625 97.066254 921.246216 97.102325 1235.222046 104.673531 920.985962 105.07164 943.061768 106.113693 1024.916748 109.101692 8749.152344 123.117828 1297.017822 140.35318 916.391541 150.104263 3178.05957 177.167572 938.207153 183.177109 4788.759277 203.145187 2162.487061 206.361862 982.417908 213.785278 1085.49707 232.168732 1159.287354 233.08255 1123.289062 271.322693 4170.896484 272.150726 1128.317871 272.177063 1499.680786 272.211365 924.780762 272.267609 1800.481079 272.299103 5022.70166 272.324677 1005.383911 273.098938 14694.160156 273.150909 1549.506714 273.18869 9923.356445 273.225922 7446.29541 273.301147 1095.181885 274.273621 27686.990234 283.615692 967.101624 END IONS BEGIN IONS TITLE=CCMSLIB00016339803 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339803 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339803 SCANS=1398 81.07122 3996.870117 83.086845 3912.863281 85.101624 6566.65625 88.077011 1588.356689 90.050278 5890.775391 90.05545 103833.007812 91.059486 1999.84021 92.104286 972.494446 92.838455 837.85083 95.086098 8649.128906 95.733559 1083.610596 96.089798 998.611755 97.102463 1357.675537 98.713844 934.833862 104.752449 936.415405 106.087311 939.085876 109.101593 8078.111328 124.087646 1169.251465 124.341911 876.038208 134.362 985.4552 150.104721 4599.989258 183.177322 5528.743652 189.869843 860.791931 195.140015 1236.943481 203.144485 1481.643433 256.265045 1655.692993 272.123169 1501.233154 272.151245 1502.343506 272.178345 1732.354614 272.268036 1512.455688 272.294312 6910.901855 272.691254 1148.702393 273.09903 15480.614258 273.152069 1698.202515 273.189178 10405.229492 273.224945 6615.89209 273.301178 1176.009399 274.230408 1759.792358 274.273804 38513.535156 END IONS BEGIN IONS TITLE=CCMSLIB00016339804 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339804 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339804 SCANS=1399 80.774582 875.952881 81.066788 762.891479 81.071129 4792.543457 83.086662 3459.831787 84.818001 725.573792 85.097969 938.487976 85.102386 5493.303711 88.076767 952.089294 90.050163 5292.216309 90.055466 118682.179688 91.059692 4282.30127 95.085907 10557.430664 97.102356 1851.663574 109.101448 8605.989258 110.437569 953.467163 140.318436 998.161255 150.103256 2963.088135 159.118027 967.577148 163.641968 923.634033 183.176941 4802.346191 186.129135 3175.249268 195.140244 1283.680664 203.144989 1549.288574 230.142242 1192.345825 254.249725 1155.02478 271.170929 1269.722046 271.321655 1697.718384 272.153534 4178.094238 272.298187 6246.006836 272.689362 2737.549316 273.098175 12745.364258 273.146729 2805.070557 273.192047 9155.389648 273.225311 8101.224121 274.100586 1771.689941 274.274017 39337.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016339805 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339805 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339805 SCANS=1400 81.07106 5090.450684 81.73407 808.894043 82.397568 886.088867 83.086494 3560.783691 85.101738 7478.601074 90.050117 4786.376465 90.055435 120719.585938 91.054474 1023.89679 91.059761 4404.67041 95.085907 12624.478516 97.102257 2112.127441 98.152359 848.921204 105.071342 1420.394775 106.087692 1234.357422 109.101585 9916.538086 111.154411 1072.53064 113.964699 1063.516968 123.118034 1933.232788 128.726761 1024.18811 149.134003 1209.693848 150.10318 2816.033203 157.102829 1037.183105 183.173752 6758.652832 186.129181 1663.62793 187.767548 933.07312 203.144577 1657.435791 227.045151 1244.109619 230.141953 1522.008789 232.170547 1437.328735 256.265228 1251.900146 271.32309 4768.909668 272.123901 1142.753174 272.226715 1326.206665 272.268127 1407.766113 272.298767 7224.835449 272.324341 1137.067627 272.689392 1854.713013 273.09848 17118.355469 273.147308 1597.877563 273.18692 10293.22168 273.220734 8258.979492 273.302338 2005.388794 274.101349 1681.032837 274.191956 1805.812744 274.22876 1328.077637 274.27359 37474.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016339806 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339806 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339806 SCANS=1401 79.055618 9346.737305 81.066055 7894.800293 81.070396 138677.421875 82.073738 16503.783203 83.050209 3689.42749 83.081535 4685.382324 83.086052 97435.289062 84.090286 11432.723633 85.065269 26539.796875 85.101646 151552.328125 86.105858 12390.686523 90.050194 226820.703125 90.055405 4133314.5 91.053589 20906.345703 91.059647 137688.609375 92.060349 10174.658203 93.07029 29187.320312 94.074203 2063.288086 95.077431 9383.114258 95.085899 286437.65625 96.089272 35392.335938 97.066139 9455.027344 97.092476 2654.095215 97.101524 72635.851562 98.105888 8552.755859 99.081795 24777.236328 99.117821 3068.630615 100.084808 3555.095947 101.060867 6965.943359 104.071594 3048.820068 105.070107 19898.628906 107.085785 28995.521484 108.090286 2795.406738 109.06572 3647.664307 109.094597 11891.547852 109.101379 185729.328125 110.105042 24556.148438 111.045586 3286.08667 111.081917 12783.124023 111.110222 3588.882812 111.11837 26552.361328 112.121071 2571.996094 113.096397 30517.132812 113.134094 2156.037842 114.100395 2326.749756 114.730492 1756.359863 117.070648 2430.657959 119.087067 26697.21875 121.065735 3289.387939 121.10141 36395.351562 122.105782 8250.702148 123.081291 6540.885742 123.118401 57386.742188 124.12188 11990.269531 124.267242 1774.366943 125.097664 9880.138672 125.133209 2932.037842 127.113197 11504.038086 131.087021 9101.442383 133.101166 28811.945312 134.105499 3400.749756 135.081696 3125.087402 135.117004 34556.714844 136.12085 5514.033691 137.097519 9014.94043 137.132401 22831.685547 138.137604 3937.812744 139.113647 8236.660156 143.085648 4687.785156 145.103104 9538.787109 147.116699 28961.28125 148.121475 7326.227539 149.097763 2053.125732 149.134232 15497.347656 150.137253 2475.454346 151.113663 7761.204102 151.150146 11634.807617 152.153275 2615.544922 153.129349 7832.450684 155.144043 3583.816406 156.1492 2559.804199 157.103561 9683.6875 159.116669 25377.898438 161.097504 4587.583496 161.132431 22400.533203 162.138199 8541.443359 163.113052 2869.088867 163.14949 4512.243652 165.129028 7219.033203 165.163757 13399.109375 171.118088 6637.095703 172.07254 2487.446777 173.134644 14147.128906 175.113495 2261.827637 175.148361 15328.337891 177.164764 2508.899414 179.144135 6793.239746 183.174164 73498.109375 184.178925 6386.421387 185.133804 5443.330566 187.150436 3362.057617 189.166367 16901.570312 193.196838 3245.835205 197.135361 4486.711426 199.150909 8073.240723 203.14621 10416.601562 205.196121 2669.316162 206.201004 3046.369629 207.205185 2096.719482 211.20874 11569.228516 212.211899 1981.161133 213.166336 8345.113281 214.168396 2896.613281 215.146027 2521.966309 215.182739 18883.326172 217.195068 28400.515625 218.201828 14174.541016 225.222946 5987.469238 226.226959 2332.80127 229.197693 3892.235352 235.205292 16648.892578 236.210297 3416.093262 237.021378 2162.262695 247.219345 1924.370117 253.220642 4022.223145 254.222382 7446.569824 254.247147 44764.378906 255.17746 12461.134766 255.211456 18752.583984 255.231781 137809.078125 256.234985 23594.248047 271.226562 44721.726562 271.318329 24155.316406 272.180023 3853.649414 272.191681 3567.016602 272.2276 100665.453125 272.26239 204911.25 273.189209 25390.189453 273.226654 80758.96875 273.26532 56441.519531 274.189667 2524.024658 274.22818 8426.029297 274.274506 16808.792969 END IONS BEGIN IONS TITLE=CCMSLIB00016339807 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339807 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339807 SCANS=1402 76.880783 745.62616 76.929497 847.631531 77.675583 988.02124 81.071075 4693.078613 83.086655 4191.484375 85.102501 6186.989746 88.076813 910.443481 90.050133 4602.933594 90.055458 102625.8125 91.054138 817.992676 91.059296 2023.213013 93.070747 883.995972 95.085884 10239.277344 105.584969 1169.896118 106.087486 1349.395508 107.086555 1120.387207 109.101456 7944.033203 123.117607 1584.834106 124.263336 994.948364 135.117828 1058.470093 148.088165 1379.981812 150.103851 2112.578613 150.729126 882.659119 154.184357 824.780334 174.926544 859.184448 183.176971 6134.883789 196.433075 899.084534 203.146286 3802.426025 209.131241 1005.744995 230.1436 1071.062256 256.266663 2149.734863 271.169373 1293.896362 271.322876 4391.274414 272.151947 2597.570557 272.266785 1592.544434 272.299103 10358.478516 272.690979 1742.344116 273.093781 16324.870117 273.153809 3103.097412 273.188782 11005.919922 273.224976 7927.128906 274.167694 1062.759399 274.229797 1454.30188 274.273743 35787.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016339808 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339808 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339808 SCANS=1403 76.03994 184939.015625 76.076172 8657.724609 77.043297 2538.501953 79.054733 10185.794922 81.07045 96840.4375 82.073753 8147.670898 83.049896 2434.131836 83.086067 80075.421875 84.089485 2599.89917 85.065033 11853.021484 85.101692 86179.4375 86.105003 7050.456543 87.044746 1638.846802 90.05545 2932784.5 91.052925 10653.453125 91.058693 105066.023438 92.059761 8696.257812 93.070206 21661.833984 95.08596 203853.671875 96.089302 20056.695312 97.065109 12527.644531 97.101585 64913.363281 98.104889 6240.635742 99.044479 1512.659058 99.080727 10008.070312 99.117233 2087.484619 101.060211 1966.811646 105.070435 11984.530273 107.085846 26462.115234 109.065193 5407.864258 109.101433 124735.476562 110.104836 13200.750977 111.044647 2075.25415 111.080673 10235.625 111.117004 15721.149414 113.096535 1142.693481 115.075508 2186.180908 119.085533 14874.501953 121.065193 1278.216919 121.101326 27621.041016 122.104721 4889.029297 123.080704 2515.885498 123.116844 41116.773438 124.120354 6358.906738 125.096344 11888.576172 127.07531 1499.741455 129.091522 1215.608643 131.085724 8535.12793 133.101212 18358.042969 134.104446 3087.230713 135.080734 2816.709229 135.117004 20476.181641 136.119827 2189.140137 137.096146 10205.026367 137.132111 9762.424805 139.075516 1581.899902 139.11171 6712.785645 141.090424 2718.810059 143.085419 2713.185791 145.101028 7141.828613 147.080246 2588.016113 147.117065 15586.822266 148.120087 1311.06665 149.060135 1194.08313 149.095718 2006.661255 149.131882 9067.24707 150.1362 1888.759155 151.111832 6672.545898 151.148285 5382.202637 152.150909 1576.240234 153.090958 1604.227905 153.127502 3103.599854 155.106628 1762.647095 157.100769 2374.16333 157.275574 1197.440308 159.11702 6292.294434 161.096283 2755.026855 161.132248 11600.007812 162.135651 2731.250732 163.075836 1765.984131 163.112045 2462.250488 163.14801 30076.052734 164.151474 2521.046875 165.127655 2552.679688 165.163467 9092.101562 171.100784 1491.745972 173.132477 13342.737305 175.111511 2431.571533 175.148392 2928.034912 176.152969 1331.390381 177.164719 2212.933105 179.142914 1662.291016 179.179398 3035.018555 181.158417 15178.720703 183.116776 2136.498779 183.174362 55011.140625 184.177765 9036.672852 185.132919 1753.780029 187.147812 2181.227295 189.111603 2151.020752 189.163605 2103.492432 191.14241 1801.565186 191.179657 3080.926025 193.195328 5457.039062 195.174133 1755.737549 197.190292 18765.671875 198.193558 2018.341431 199.147934 1555.657471 207.209335 1643.449097 211.147858 1784.856201 213.161758 1503.990601 215.142899 1957.47522 217.19516 22731.773438 218.198654 10738.195312 227.163422 1776.523193 227.200653 6872.140137 235.206268 12258.120117 236.208649 6868.171875 245.138214 2180.057373 245.192413 1442.442139 254.157959 1369.496216 254.211853 7072.273438 254.247681 2917.473145 254.285233 2864.162842 255.137634 1618.178833 255.172867 4343.769531 271.228363 1973.987305 271.31839 17458.970703 272.137756 1434.688721 272.165558 7905.150879 272.222046 62815.53125 272.253326 3603.040039 272.293091 2101.371094 272.321472 2275.586914 273.147644 10005.0 273.178406 10230.908203 273.205872 15467.376953 273.225891 13404.716797 274.182587 4789.099609 274.227203 2110.088135 274.274353 9724.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016339809 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339809 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339809 SCANS=1404 77.554596 906.589661 81.070908 3757.835205 83.086533 1734.9552 85.102417 4144.717773 88.076698 1395.547485 90.050171 2696.79541 90.05542 77085.445312 91.059387 2109.188232 94.546722 896.427917 95.085968 7632.560059 97.10257 1363.780273 102.693542 936.718811 109.102554 6272.22998 118.519257 963.739075 121.101562 1005.065918 123.117729 1723.086426 124.087677 1314.896484 133.102829 885.724304 137.134644 1038.0271 150.103561 1897.703979 161.133743 947.545349 183.176636 3982.823242 203.144897 1339.536865 230.141846 2091.739502 230.251022 1528.289185 254.248215 1223.329468 256.265259 1281.066162 271.170837 1792.833008 272.153748 4111.754883 272.298798 3553.902588 273.09848 10095.803711 273.155182 1936.169922 273.188477 8831.244141 273.225739 8528.916992 273.301361 1152.061035 274.273651 44099.105469 END IONS BEGIN IONS TITLE=CCMSLIB00016339810 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339810 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339810 SCANS=1405 77.109596 733.799805 77.418144 723.787903 80.703529 962.009216 81.071251 4096.811523 83.086761 3681.730713 85.065941 884.531677 85.102386 3764.082275 88.076904 1568.788818 90.050232 3743.401855 90.055458 67796.351562 91.059502 1721.828735 94.889046 854.43573 95.086044 8019.770996 97.065987 1244.888306 97.102257 1036.299194 106.087189 1156.65271 109.102516 5685.295898 119.356049 896.006165 123.117416 1725.002441 124.087723 1093.043945 126.15731 922.519348 138.313156 927.117493 139.075821 1007.893616 147.117599 1020.587097 148.090698 955.078125 150.104034 2101.414062 165.165649 850.450378 168.712601 958.616882 171.295532 927.635986 171.438736 1106.307129 183.176025 1387.035156 189.39592 1085.336548 193.971039 974.940491 198.388474 992.981995 203.145126 990.786743 229.564331 1184.449097 229.729782 951.635498 230.143677 1174.393433 256.266998 2161.300049 266.471222 946.589478 271.172729 1341.325195 271.321411 1705.31897 272.154877 4091.982422 272.29715 1801.612061 273.098877 8528.865234 273.150574 1145.127808 273.190491 7703.723633 273.22525 5937.510742 274.273773 50743.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016339811 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339811 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339811 SCANS=1406 79.989807 946.00238 81.070885 3516.652832 83.086433 1256.578125 85.102104 1631.222534 88.076347 1551.744629 90.055382 50139.917969 91.05938 1387.587891 95.085732 7892.733887 97.102028 1387.262207 106.066856 934.640625 109.102638 5125.89209 143.311447 962.045227 148.088425 1561.294189 150.103439 1641.579102 211.911865 871.863037 227.071198 876.160583 229.176651 977.204956 240.234726 2173.153564 256.266418 1431.390137 272.151001 1001.531982 272.297974 6081.320801 273.093506 9948.274414 273.148834 1115.146606 273.188721 5279.93457 273.224976 6804.893555 274.102264 1029.572021 274.190094 1378.264404 274.228607 1334.643921 274.273621 33349.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016339812 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339812 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339812 SCANS=1407 55.054974 22225.173828 57.034279 5020.209473 57.070629 156284.375 58.073814 2830.616455 60.044987 21974.199219 62.060822 20239.107422 66.507568 2755.489258 67.054886 44915.25 68.050087 6481.237305 69.070457 18789.535156 70.065598 5752.527344 70.075058 12992.355469 71.049835 4905.26709 71.086159 81927.53125 72.045013 12287.504883 73.028999 6818.746094 74.060722 3691.48291 79.054802 15915.02832 81.034164 3474.404053 81.070396 43117.777344 82.065392 3596.796143 83.086014 16947.4375 84.044777 5409.364746 85.02874 5249.182129 85.065247 4592.446777 85.101715 48389.492188 86.096649 5547.442871 90.055397 1125182.25 91.050331 3612.621826 91.058922 33777.964844 93.070312 14922.893555 94.065498 5363.412109 95.049484 14504.176758 95.08593 61790.0625 96.044922 5777.284668 96.081383 2893.839844 96.089462 3127.873779 97.06543 2899.466553 97.101501 13387.194336 98.061127 3244.051025 105.070122 6580.92334 106.065575 4153.333496 107.049789 4433.637695 107.086433 3017.404541 108.044708 4030.919922 109.028999 3025.150146 109.101562 28158.314453 109.921677 3198.919922 110.060074 11230.751953 111.117325 2825.013184 117.070114 3230.330322 120.044167 4055.20166 121.028465 90450.023438 121.065056 12767.924805 121.101601 2682.16626 122.060127 6223.224121 123.043594 10300.773438 123.116974 5550.716797 124.039368 3446.887939 124.075737 2704.841064 125.023415 4632.915527 126.054642 2791.846924 129.069778 2602.191162 131.084946 3296.842773 132.044647 4323.376953 133.100769 2901.94873 134.05983 4181.928711 135.116714 5717.42041 136.039963 4733.583496 138.055435 6168.140137 139.039047 3153.155273 140.035172 2700.841309 142.050171 2707.166504 150.054916 10527.249023 151.038757 16723.185547 166.04985 5558.673828 167.033661 41080.5625 171.116547 5195.148438 178.050156 4720.321777 179.034164 15418.014648 179.085297 3228.275146 183.174637 17296.361328 196.060318 6542.26123 197.044174 29033.753906 212.236526 3934.311523 214.071182 6105.676758 215.055222 3887.243652 232.081924 4535.813965 238.450256 3001.884033 244.262878 13770.567383 245.267792 2956.152832 254.247818 11870.69043 255.174118 2808.889893 255.210922 3466.365234 256.081696 10807.145508 270.315979 4985.65625 271.170441 6302.887207 272.222351 35218.714844 272.258392 43466.109375 272.294586 61726.550781 273.166382 16089.993164 273.189636 4746.878906 273.224945 4415.195801 273.259766 11125.030273 273.29837 18112.429688 274.092255 54772.75 274.274811 23415.730469 END IONS BEGIN IONS TITLE=CCMSLIB00016339813 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339813 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339813 SCANS=1408 78.80838 832.692444 81.534737 817.985901 83.086105 1185.99585 84.960587 2821.333496 90.050461 2736.448975 90.055473 57627.554688 90.977791 1069.890991 95.086914 3694.71167 97.102554 1179.227295 109.102386 1576.247437 123.75769 854.592712 133.103119 1004.017395 175.150162 1832.38623 183.175735 1178.525513 192.91272 1860.933594 228.199753 3567.893799 248.902756 1606.895142 266.913971 1058.914185 273.099854 4995.352051 273.225616 3989.681152 END IONS BEGIN IONS TITLE=CCMSLIB00016339814 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339814 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339814 SCANS=1409 75.001953 981.499878 75.654572 1187.495728 79.051735 1117.982178 79.055595 7157.419434 80.887741 1146.595093 80.958908 1056.763306 81.066124 1940.072021 81.070465 54447.117188 82.074333 4551.13916 83.08609 32100.490234 84.090111 1694.710815 85.065331 40631.855469 85.101707 37789.394531 85.75502 1401.858643 86.105545 1452.903076 89.061081 2002.819458 90.050186 57481.980469 90.055473 1338557.625 91.054115 6897.270996 91.058891 53064.386719 92.059959 2001.245483 93.070381 28635.521484 95.080376 5127.041016 95.085968 99905.875 96.089302 8956.460938 97.066139 5497.637695 97.101677 23072.996094 97.239151 1119.47229 98.105415 2360.654297 99.081612 4681.698242 101.060684 2048.10376 103.277733 1147.019653 105.070244 24764.902344 105.769714 1155.829468 107.085869 36730.144531 109.10144 61831.3125 110.106163 5473.627441 111.080986 9569.397461 111.118576 5136.780762 113.061157 6268.521484 113.097595 1766.959473 115.076744 5730.201172 117.071098 1710.290894 119.085663 28748.841797 121.101334 25849.417969 122.105843 1335.396362 123.08152 2815.159912 123.116844 20180.365234 124.121414 1327.374756 125.097679 7715.276367 127.040588 1171.144897 129.019562 2336.990723 129.055923 2182.041992 129.071045 1874.705078 131.085678 10825.96582 133.101227 26733.8125 134.10582 1787.040527 135.081924 1547.688477 135.116913 19944.087891 137.096649 1599.099854 137.134323 5530.444824 141.054855 11247.899414 142.058563 1505.12793 143.071579 6695.202637 143.087143 5825.900879 145.10112 31422.925781 146.106323 1341.854492 147.106033 1953.478027 147.116745 44688.277344 148.12175 2308.325195 149.13237 23441.130859 150.104065 2080.155029 151.113342 2136.96167 151.149551 2510.607178 153.129288 1434.38855 157.092209 1154.515991 157.103378 6155.05127 159.116791 74054.835938 160.122223 5946.459473 161.0979 1325.1521 161.120041 2456.117432 161.132416 50236.820312 162.1371 2623.567383 163.113663 2505.60083 163.148361 10428.618164 165.12886 2400.697266 165.165283 2350.230469 171.118988 7710.996582 173.132477 30577.638672 174.137619 2824.616211 175.147964 76439.984375 176.153442 5559.167969 177.129471 7026.797852 178.018295 1671.792847 179.143982 2070.204834 183.117966 2057.163818 183.174225 21319.427734 184.179611 1597.240479 185.132095 12542.867188 186.140015 4766.345703 187.150696 9833.916016 189.129868 1142.863037 189.166199 5590.865723 191.144348 2140.010742 193.197128 2185.496582 197.13446 1159.219849 199.131165 2116.143066 199.148056 43876.945312 200.152756 2934.759521 201.166199 1791.466797 203.144958 1710.157227 203.182648 2826.625977 211.20787 2726.014404 213.163895 14192.316406 214.168823 1109.907593 215.145355 1224.363647 215.179428 10286.290039 217.161087 1396.906982 217.197876 6137.588867 225.22403 2634.241211 227.183197 5154.918457 229.198425 8633.245117 230.250809 1690.9198 231.175491 1630.532227 235.207321 1615.43689 243.212616 1544.029297 245.228302 1746.00647 253.14772 2482.531494 253.197998 2762.030518 253.953827 1319.030396 254.252457 1248.344727 255.184967 7985.739746 255.210464 149179.46875 256.213928 16880.53125 271.205597 11923.547852 272.18161 1570.322754 272.224274 31100.396484 272.260315 4650.239258 273.160004 4798.321289 273.189819 35465.230469 273.225464 162299.953125 274.19043 2410.524902 274.228882 19231.513672 274.277618 7696.604004 END IONS BEGIN IONS TITLE=CCMSLIB00016339815 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339815 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339815 SCANS=1410 79.055229 2043.681763 81.065948 2721.5 81.070435 49032.4375 82.074333 2604.566162 83.081726 2600.644775 83.086037 38155.929688 84.090172 1478.575195 85.065712 2888.372559 85.101654 53918.375 85.968246 1203.099854 86.105598 2721.851562 89.061378 1291.893677 90.05542 1986631.625 91.053513 8431.456055 91.058693 70500.28125 92.060211 1946.301025 93.071259 7767.854004 95.080429 5591.243652 95.085915 100234.007812 96.089394 9579.766602 97.065819 3657.510986 97.101547 24687.632812 98.105537 2114.474609 99.081512 2506.503906 105.071312 5127.088379 107.087036 7408.778809 109.094727 3894.855225 109.10141 66741.726562 110.099297 1452.693481 110.104797 8865.088867 111.081619 1295.562744 111.118431 8371.575195 112.122421 1457.381836 119.079796 1257.133667 119.087105 6399.838379 120.09063 1254.509277 121.10276 8217.001953 123.118408 22703.669922 124.112206 1413.510864 124.121368 1462.920898 125.097389 4291.877441 125.134132 1488.171753 127.11277 1440.696533 133.102921 8294.704102 134.105347 1943.230347 135.108795 1314.65332 135.118484 6453.878906 137.096695 1783.116821 137.134262 6453.633301 139.113052 2065.104492 145.103088 2076.079102 147.116821 8917.269531 149.133896 2225.347168 151.113358 2323.983154 151.149521 4539.928711 157.102753 1630.09021 159.08165 1256.178223 159.118637 1601.535522 161.134125 5010.09375 165.128906 1528.594604 165.165909 1330.736694 171.118256 1413.751221 173.133926 1224.758423 175.150055 4447.438477 179.145615 1799.002319 183.174286 33465.46875 184.180557 7335.727051 186.080765 1585.627563 197.135391 1495.549561 199.149353 1842.133911 207.211929 3485.537354 217.161636 2431.399902 217.194702 14849.679688 218.201691 6258.165039 223.636841 1275.285645 227.181839 2483.184326 235.208969 10368.97168 236.210846 2225.544922 240.153412 1701.162354 240.233734 1657.346924 254.21698 2638.072754 254.249802 2481.340576 255.178101 38262.773438 255.212967 4578.121094 255.235291 4772.803711 256.180359 3237.914062 271.205505 1965.886841 271.228973 4293.07959 272.180176 1855.615479 272.22229 51535.480469 272.261688 6902.174805 273.157898 2646.146729 273.189117 70572.523438 273.226532 27039.269531 273.261505 2606.410645 274.165527 1879.667969 274.187927 9092.724609 274.229095 2268.667236 274.27771 5326.998535 276.817261 1191.252197 END IONS BEGIN IONS TITLE=CCMSLIB00016339816 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339816 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339816 SCANS=1411 76.040039 25961.882812 79.054924 5234.318848 80.055008 14671.485352 81.070457 206631.96875 82.073898 17533.158203 83.08609 164960.359375 84.089287 6342.469238 85.065308 17572.117188 85.101707 375108.875 86.104828 27691.142578 87.044769 4372.511719 89.060341 85182.671875 90.055435 14080901.0 91.052704 67008.898438 91.058617 534976.6875 92.059654 35246.664062 93.065117 3911.694824 93.070129 37481.058594 94.073486 7066.544434 95.08593 617661.6875 96.089264 53334.199219 97.065277 6697.059082 97.101479 86586.59375 98.104889 4511.092773 99.080963 16403.798828 99.11705 14571.789062 100.075745 4836.365723 102.068024 14386.072266 107.085884 6847.236816 109.10144 413998.40625 110.104996 40084.199219 115.07634 4243.669922 119.085548 6051.63623 121.06488 104009.320312 121.101562 7739.547852 122.068352 38613.617188 123.116867 84437.179688 124.120079 7104.025391 125.096283 4774.955078 133.085846 31506.916016 134.089203 5421.265625 135.116989 7102.891602 145.101746 3642.529053 147.080093 5092.455566 147.115906 4163.867676 149.095551 4044.589111 149.132446 4484.751953 156.110931 4179.807617 157.112366 5235.94043 158.190262 15089.5 159.193405 16677.933594 161.097549 4206.483398 165.091003 19274.580078 165.16362 40745.054688 166.094559 13940.239258 171.113541 4204.638672 183.174301 221684.328125 184.177979 37999.710938 193.713806 3358.161621 217.141846 6127.643066 254.188629 3382.879395 254.211304 33414.539062 254.24411 2961.430176 255.212616 5277.325684 271.318542 444409.78125 272.22171 277062.0625 272.251648 8801.845703 272.321899 78018.945312 273.187775 5964.62207 273.224182 68708.5 273.254517 6062.047852 274.274017 5448.236816 END IONS BEGIN IONS TITLE=CCMSLIB00016339817 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339817 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339817 SCANS=1412 56.062157 1674.78833 57.070255 25712.238281 61.672371 1458.840698 66.15329 1617.683838 67.054558 2228.790283 71.085655 14180.351562 81.069756 3696.101807 85.101135 7815.916992 86.981613 1581.156982 90.055 284719.09375 91.180122 1741.128418 94.773666 1560.839355 95.085533 13336.09668 97.101166 1646.439575 109.101151 13025.337891 139.148636 2031.321899 180.894669 1749.960938 183.17485 1828.147827 230.248901 2450.722412 255.208191 2038.127319 272.258118 3913.733643 END IONS BEGIN IONS TITLE=CCMSLIB00016339818 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339818 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339818 SCANS=1413 81.071579 905.578064 84.961006 3975.280029 88.991745 971.80658 90.055489 41041.777344 90.977699 1301.584839 91.059135 1167.319702 95.086349 1011.098389 101.185555 1186.425903 109.916931 927.239563 124.088165 930.443237 126.134171 854.749146 150.1035 1000.679993 192.91304 5747.922363 210.923859 3474.341309 214.703049 1009.861511 238.452698 1261.227173 248.904648 2063.436768 250.941605 1537.481812 251.09108 1480.771606 266.914154 1692.469604 273.097961 3628.778809 274.419067 901.506348 END IONS BEGIN IONS TITLE=CCMSLIB00016339819 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339819 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339819 SCANS=1414 81.071152 5666.859375 83.086525 3603.556641 85.101631 6578.370117 90.050247 6843.832031 90.055428 113569.8125 90.481583 981.794739 91.059471 1430.494263 93.071335 874.597229 95.086975 11521.125977 97.102409 1501.462769 106.08757 1158.138794 109.102669 6360.890625 119.0868 1108.62439 122.374321 873.398804 124.087769 1327.603027 150.103333 2797.343018 166.107635 869.571167 168.929367 908.326111 183.17688 6331.079102 195.140457 1101.061401 203.145813 3635.560303 228.195557 1067.175537 230.141571 1209.361816 240.233368 1170.846802 256.266815 1569.637695 271.321899 3232.243408 272.154541 5149.098145 272.266113 976.344849 272.299011 5047.410156 273.094238 15988.02832 273.189667 8974.835938 273.225159 5945.53418 274.103394 1141.986572 274.192719 1449.725586 274.273621 32125.287109 293.141205 1061.893311 END IONS BEGIN IONS TITLE=CCMSLIB00016339820 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339820 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339820 SCANS=1415 76.040428 840.807983 79.055519 5528.040527 81.066116 2348.932617 81.070465 46631.453125 82.074585 6421.861816 83.050224 1803.398193 83.081612 2243.465576 83.086082 38785.378906 84.090088 2423.888672 85.066139 5091.607422 85.102623 11638.423828 87.045334 1096.152222 87.698021 1072.279297 90.05545 263499.0625 91.054993 5520.54541 91.059471 9959.046875 93.070343 12869.661133 94.074486 1012.584656 95.050125 1688.805176 95.080437 3361.190918 95.085968 62741.15625 96.090393 9249.328125 97.066238 6741.887695 97.095909 2215.679443 97.101593 32258.898438 98.105927 4499.007324 99.081985 5918.89502 105.071434 10498.536133 106.195717 1124.250488 107.085861 13739.907227 108.74118 1035.742432 109.065605 2988.048096 109.094772 3061.322754 109.101456 44026.9375 110.104919 7921.601074 111.081558 2262.574951 111.117027 14666.836914 112.121651 2403.249512 113.097702 4794.586426 114.732941 920.852478 118.200645 933.43634 119.085724 14603.579102 120.089874 2147.438721 121.101257 20777.900391 122.1054 3634.099365 123.082306 5311.1875 123.11702 17721.806641 124.121193 2122.364746 125.097488 4498.720703 125.13382 2012.216553 127.076874 1764.919922 127.113098 1112.956665 131.086441 1660.790527 133.101181 22571.503906 134.106033 4097.63916 135.116821 20181.726562 136.121765 3874.182861 137.097946 9503.379883 137.134186 8400.057617 138.100906 1685.801758 138.137543 1610.101807 139.113449 5320.273438 141.09256 1945.204712 141.128555 1259.785156 143.107864 988.620972 143.144699 1386.42627 147.118683 14191.980469 148.121796 3837.736816 149.097382 1334.47522 149.134201 6326.958496 150.103668 1199.42749 151.111588 7179.410645 151.150116 5574.984375 152.116104 1299.483521 153.128738 2198.350098 157.102707 1695.580811 159.081161 1103.841919 159.1185 1809.938477 161.097824 2192.904541 161.132401 13016.893555 162.13797 4993.656738 163.149475 1508.832764 165.129974 6024.170898 165.166016 1404.318848 171.119522 1691.908936 173.133972 1500.04834 175.098343 1052.344727 175.113708 1458.117188 175.150421 6876.341797 177.166168 1128.169312 179.145172 2389.714355 183.119888 1430.924194 183.177231 5307.5 189.075699 959.403931 189.165573 2347.354736 191.071609 1252.177002 191.18013 3038.28418 193.198105 5824.952148 199.149948 1302.943726 203.145966 1304.411499 207.213455 4394.035645 208.217651 1311.543823 215.145767 1878.34729 215.184357 1344.807861 217.164139 1411.668823 217.194992 33586.992188 218.198151 16001.62207 219.206482 1195.593384 235.209244 18980.816406 236.209259 9336.910156 237.187103 1880.109619 245.19313 1346.907715 253.218246 2346.204346 254.25267 1246.614136 255.141663 1166.114014 255.176987 2550.2771 255.21701 1430.090088 271.171844 2162.811279 271.226807 14134.65332 271.318695 11473.730469 272.176208 1835.582886 272.203094 1980.436157 272.22998 7905.444336 273.152557 1992.779663 273.188324 11095.709961 273.221375 12094.844727 274.186615 1811.311768 274.273834 25497.212891 END IONS BEGIN IONS TITLE=CCMSLIB00016339821 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339821 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339821 SCANS=1416 57.070183 8485.814453 62.060169 3764.763672 67.309151 1382.930542 71.085533 6638.262207 73.416367 1399.672852 81.069778 1834.702148 85.101311 3320.839111 90.054977 113978.28125 92.249596 1888.624146 95.085365 3730.825684 100.872009 1831.355713 106.162224 1884.965942 109.100937 2603.126221 145.097137 1784.305664 171.660202 1477.133545 230.246674 8481.005859 233.404953 1764.214844 240.153473 1913.13562 244.263306 1902.27356 255.173859 24747.144531 272.258698 7049.296387 273.184967 45102.433594 END IONS BEGIN IONS TITLE=CCMSLIB00016339822 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339822 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339822 SCANS=1417 77.925087 808.517761 84.961105 4357.150391 85.102562 800.118408 90.050331 1724.750732 90.055397 30519.335938 95.086792 1215.76416 103.055679 929.196411 116.758881 966.213989 124.363396 849.287231 150.10408 3668.357422 192.913757 4158.733398 208.957367 1063.046509 210.922943 2015.458496 220.907257 1507.737915 232.929962 1537.481567 238.916534 1526.017578 248.903915 3916.076904 266.913147 1634.939331 272.1521 1461.191406 273.098724 4152.349609 273.135834 1116.697144 END IONS BEGIN IONS TITLE=CCMSLIB00016339823 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339823 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339823 SCANS=1418 81.070953 843.359131 84.961113 4498.549316 90.050346 1402.542358 90.055435 30638.09375 91.059303 950.632935 95.086212 873.583923 106.073883 1021.567322 109.102203 906.863953 124.088341 1371.484619 130.211685 1004.7146 150.103943 1746.463867 192.913544 5081.57373 210.92363 1172.015991 232.156906 934.757019 232.930679 938.704834 238.920151 1100.825439 242.544632 1050.634888 248.904144 3571.253662 253.335709 1023.983215 266.913147 1678.571899 273.09726 4489.972168 273.168243 1019.027649 END IONS BEGIN IONS TITLE=CCMSLIB00016339824 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339824 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339824 SCANS=1419 81.070938 2225.870605 83.086296 2479.439697 85.10247 5482.168457 86.338478 848.945007 90.050232 5092.479004 90.05545 95770.8125 91.059708 3843.605225 91.927177 1213.428955 95.086922 8283.654297 102.209923 1023.205261 106.087196 1158.56958 109.102638 6470.569824 123.117859 1153.075317 124.087944 1162.458618 135.674576 912.444458 146.369629 893.401611 149.072601 923.259766 150.10405 1269.61438 171.014679 927.140625 171.659668 950.608215 183.176849 5396.220703 184.179794 1107.057495 203.145203 1775.228271 204.559967 926.569885 221.467834 973.705811 223.044312 982.225647 227.182312 1111.813599 232.16983 2186.189209 242.122223 948.226685 255.176086 1812.210571 261.889435 1046.593506 271.172546 1809.230225 271.320923 2117.056152 272.125092 938.066101 272.150482 1515.443848 272.177124 1157.788696 272.225342 1274.046265 272.271942 1135.657715 272.294708 7615.624023 273.093719 15989.101562 273.14856 1221.470825 273.189209 10229.577148 273.224854 7700.945312 274.101562 1468.567505 274.186584 1260.608032 274.274048 33087.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016339825 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339825 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339825 SCANS=1420 81.071083 4432.195312 83.086563 2288.576416 85.102562 4206.444824 90.050217 4575.185059 90.05542 96404.78125 91.059456 1825.124512 95.086021 10856.720703 95.827538 873.60437 97.102173 1463.213745 100.075951 1151.865601 109.101509 8197.326172 121.102722 1010.964172 123.117905 1814.471802 130.979706 1103.325928 133.102158 1278.557251 146.245621 929.397339 147.080765 898.296448 150.103195 2822.368408 159.202576 993.614868 183.177032 5430.672852 199.135513 1156.549561 203.144836 1944.876099 230.142792 1291.854492 232.170532 1270.299561 254.252014 1043.380981 271.173706 1352.534424 271.321594 1428.510498 272.153992 3869.774658 272.179443 1268.799561 272.271362 1027.083984 272.299133 5868.622559 273.098389 16106.165039 273.149048 2088.575439 273.192657 9561.72168 273.225006 9348.032227 273.299194 1215.317505 273.522827 982.857727 274.098297 1657.302368 274.191467 1221.801636 274.273621 30080.605469 END IONS BEGIN IONS TITLE=CCMSLIB00016339826 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339826 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339826 SCANS=1421 78.224014 1800.939331 81.070465 68105.789062 82.073944 3785.923584 83.086121 50854.722656 85.065224 4540.239746 85.096603 5046.679688 85.101738 106942.039062 86.105255 7296.129395 86.751785 2033.234375 90.055496 3996473.75 91.052742 18817.355469 91.058716 154354.703125 92.059753 11067.484375 93.070427 13209.661133 95.085999 192757.84375 96.08934 18443.125 97.065231 44922.421875 97.101715 24621.560547 98.105263 2871.803223 105.070206 10895.569336 107.085976 13901.394531 109.101509 124126.179688 110.105087 11106.55957 111.080696 30285.875 111.116959 2619.762207 119.085983 13557.026367 121.064926 30426.017578 121.101425 27307.40625 123.080475 12560.075195 123.116989 30862.947266 124.120316 2614.557129 125.132385 2261.4375 131.086044 3475.434814 133.101593 12600.000977 135.080551 41050.804688 135.116928 9610.457031 137.096085 3834.023682 143.085846 3041.749268 145.101242 28336.037109 147.116669 16780.099609 149.096054 25581.748047 149.132156 10001.206055 150.102386 3062.270264 157.101089 8818.176758 158.154388 2393.419678 159.116928 14264.523438 159.156876 2382.282227 161.080673 2400.64624 161.095413 4286.23877 161.133133 15122.735352 163.111313 31346.128906 163.148621 10446.452148 165.127731 3907.846924 165.16391 4693.143555 171.117569 4471.089355 173.132309 5115.15918 175.11235 2463.429932 175.147964 12818.060547 177.127594 3857.56665 177.163635 21463.306641 183.174377 72966.703125 183.325287 2223.049561 184.178024 9976.757812 185.132889 7763.87793 187.149109 3134.052002 189.128952 6375.956543 189.163147 16514.980469 199.147873 17763.228516 201.163879 91646.914062 202.167145 4186.306641 203.142944 16404.416016 213.163498 4862.554199 215.179382 9947.181641 217.158661 11379.65332 230.246841 9691.410156 231.176224 2488.001953 231.252426 2729.900635 240.233124 2536.76001 245.189926 4682.456055 254.211472 4815.349121 255.210434 34618.914062 256.214966 3439.821045 258.197479 36580.027344 271.205841 28449.271484 271.249969 7220.993164 271.282349 53759.042969 272.223175 71313.882812 272.285645 8965.564453 273.221191 1433573.875 274.224426 146655.25 274.271027 3945.388428 END IONS BEGIN IONS TITLE=CCMSLIB00016339827 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339827 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339827 SCANS=1422 81.070488 25521.048828 82.073814 1918.272949 82.536263 1018.115723 83.08609 24550.662109 83.400497 1225.052368 85.06543 1247.979004 85.101723 49578.0 86.10508 2592.366699 87.094612 1142.069702 90.055473 1877238.5 91.052711 8134.031738 91.058624 65332.691406 92.059708 2350.283203 93.070259 1948.509888 93.577118 1227.550293 95.085991 76357.203125 96.089394 6400.478516 97.065239 2179.312988 97.101364 9386.928711 97.857307 1310.130859 105.882675 1098.028442 109.101486 51377.925781 110.105042 4826.242188 111.080513 2052.715576 112.086769 1063.40564 123.080887 1227.311035 123.116913 11990.706055 133.101501 1351.209595 135.080154 1465.58252 137.082901 1447.746094 150.102554 6673.695801 163.10997 1587.208252 165.163864 4726.452148 172.846985 1169.272949 175.148514 1595.13623 177.163864 1637.52478 182.99411 1124.265869 183.174286 32419.396484 184.177444 6415.913574 194.518555 1361.263672 201.163971 1971.329102 207.815948 1378.236328 230.24733 8781.027344 231.252075 2125.678467 240.232285 1315.575806 254.210236 1609.295044 255.211319 2027.330688 271.245148 6067.21582 271.282074 4508.553223 271.318634 1566.688843 272.159149 2573.697754 272.222168 46295.875 272.252319 2945.059326 273.221436 77418.109375 274.223083 9347.44043 274.272736 1963.684937 END IONS BEGIN IONS TITLE=CCMSLIB00016339828 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339828 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339828 SCANS=1423 84.961029 3384.52124 90.050476 1491.778076 90.055466 35701.304688 90.978233 1018.098816 91.059692 1019.137268 95.086952 1050.252563 117.577751 907.283386 128.617706 1040.394653 144.282288 851.35553 150.104324 2064.153564 192.912918 5236.219238 210.923279 1907.777466 232.92955 1070.938232 248.902222 2933.848145 266.91333 2064.697998 272.154022 1074.061646 273.096802 1603.104736 273.16748 1041.151367 END IONS BEGIN IONS TITLE=CCMSLIB00016339829 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339829 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339829 SCANS=1424 84.9608 1905.633179 90.050446 2014.243774 90.055481 39743.824219 90.977592 1409.448486 95.086914 1093.415771 106.227318 753.246765 115.658562 875.396667 150.103897 1201.255493 192.913651 4601.154297 210.923798 3591.574219 219.061401 939.954956 220.908585 1400.607544 232.156525 846.010132 232.931686 1521.603516 248.904022 3600.233887 273.098419 1512.959717 END IONS BEGIN IONS TITLE=CCMSLIB00016339830 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339830 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339830 SCANS=1425 77.119202 821.387634 81.071091 4312.930176 83.086807 5331.349121 85.10244 5944.713379 90.050148 4671.633301 90.055466 111076.6875 91.059563 5270.81543 93.070885 1005.724731 95.085976 13480.504883 102.09317 1146.669067 106.087845 1134.250854 109.101494 7959.580566 110.105888 1378.539917 111.117821 1318.027222 123.118294 3758.115967 133.101959 1277.385132 150.104263 1381.348022 150.321747 1094.879028 183.177124 5153.044922 203.144684 1672.681152 226.221619 1007.879639 232.170532 996.876587 233.080338 1346.487427 238.451736 907.827026 254.251251 2046.507812 255.177002 1604.364502 271.207672 1309.550415 271.323029 5183.595703 272.152252 1820.155518 272.298981 5109.959961 273.098419 12824.868164 273.147308 1369.315186 273.189392 6311.182129 273.225769 8349.347656 274.228424 1472.279053 274.273895 30261.949219 END IONS BEGIN IONS TITLE=CCMSLIB00016339831 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339831 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339831 SCANS=1426 77.999413 1061.704956 81.070488 15331.771484 82.391228 1049.590698 83.086037 13443.496094 85.065041 1184.597778 85.101707 25350.009766 86.10495 1189.133667 87.044495 1964.129028 90.055466 1184448.5 91.052734 5243.338867 91.05867 46223.042969 92.059708 1617.895874 93.07019 1387.499878 95.08596 43063.207031 96.089233 2197.974854 97.065155 1859.630493 97.101669 5009.927734 109.076096 1321.563477 109.101387 31888.361328 110.105209 3395.443115 120.461784 1040.521362 122.071838 1106.277344 123.016739 1160.977905 123.116844 7474.132812 135.080994 1615.996704 135.091003 1103.464478 136.087021 1456.500732 136.112869 1049.442627 147.116913 1336.750244 148.08667 1090.196411 149.096832 1308.892822 150.102798 5963.401855 164.092773 1418.159424 165.162827 1271.645874 183.174408 18903.582031 184.177917 4073.763672 189.112991 2104.697998 220.26944 1345.038452 230.247894 6597.887207 254.209534 1606.210205 271.204926 2080.936279 271.244629 5308.824707 272.162994 4056.563721 272.222168 26185.845703 272.249298 2107.366699 273.093811 9578.989258 273.128632 2047.07605 273.221252 66649.179688 274.224304 6961.064941 END IONS BEGIN IONS TITLE=CCMSLIB00016339832 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339832 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339832 SCANS=1427 50.950157 1443.125732 52.513386 1324.227905 54.605556 1569.021606 57.070251 14057.604492 71.085602 9736.222656 72.080849 2405.081543 81.069717 3420.061279 83.085495 2008.420898 85.10112 7771.010254 90.054962 196066.046875 93.002037 1690.354492 95.08532 10076.995117 109.101173 3926.269043 109.144905 1709.385742 135.953827 1703.78894 147.982498 1738.987549 178.202271 1813.023682 183.174408 1812.546997 209.290482 1779.901611 230.24794 2855.542969 271.205688 1886.925049 272.257874 2474.207275 END IONS BEGIN IONS TITLE=CCMSLIB00016339833 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339833 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339833 SCANS=1428 81.070869 1105.865723 83.086555 3317.9104 85.102585 4616.548828 88.076805 1423.791382 90.017807 947.823547 90.050468 4116.158203 90.055458 72568.757812 91.059692 1204.7323 95.086952 8376.276367 97.065918 1006.250671 100.343819 819.2547 101.905556 801.743469 106.087425 1134.160889 109.101501 6356.338867 110.786476 969.783508 118.813889 901.865479 121.102928 1235.87793 121.73764 895.535767 123.117607 1786.51062 126.148369 937.012024 148.088364 1240.706421 150.104706 4459.442871 153.772263 865.240967 164.75943 892.003723 183.176819 4050.282471 203.145905 1196.88147 245.19278 1054.853271 271.168976 1076.255981 271.323212 1325.644531 272.153992 3993.101074 272.262848 3386.146484 272.298248 5019.005859 273.098816 13721.890625 273.144806 1373.905273 273.167511 1608.595581 273.190643 6061.020508 273.226105 6333.829102 274.27359 43423.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016339834 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339834 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339834 SCANS=1429 75.339096 14959.036133 81.070419 599615.0625 82.073914 24937.554688 83.086082 497092.8125 84.089272 19257.304688 85.065262 23571.5 85.101669 1144015.375 86.105148 89556.4375 90.055405 46384900.0 91.052704 196313.640625 91.058594 1701407.5 92.059631 76815.546875 95.085899 1960837.125 96.089233 128853.765625 97.101501 224302.03125 97.648994 15416.733398 99.116913 16792.212891 102.128006 28756.388672 109.101395 1208810.125 110.104645 111675.03125 123.116768 250325.796875 165.163635 99503.8125 183.174255 801569.1875 184.177917 116870.140625 186.222076 33052.066406 187.224594 208793.21875 254.210938 85496.171875 271.318481 2838774.0 272.221649 839287.1875 272.252197 21645.597656 272.32196 657118.8125 273.22522 216059.171875 273.324463 31808.736328 274.271973 21491.634766 END IONS BEGIN IONS TITLE=CCMSLIB00016339835 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339835 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339835 SCANS=1430 54.897625 1217.894653 57.070702 14473.334961 67.055069 2359.444824 68.443802 1324.899414 71.082939 1550.206909 71.086227 10638.226562 73.884941 1444.304321 75.48555 1333.286377 81.07077 2777.848389 82.751091 1323.07605 83.085999 3528.891357 84.960487 4759.025391 85.101913 4416.402344 90.055527 223040.203125 95.086098 10535.344727 109.101761 3692.40332 183.174286 4154.104004 192.911224 2806.956543 240.562088 1760.460327 242.689636 1817.093872 248.899414 2634.806641 266.910187 1705.389404 272.221924 4634.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016339836 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339836 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339836 SCANS=1431 75.74118 1001.796448 83.08709 1317.778809 84.956329 1004.606018 84.96109 4973.39502 85.102478 1114.651123 90.050461 4021.404541 90.05545 64471.046875 94.552246 795.921509 95.086723 2027.926636 109.102348 956.680603 150.104523 1743.99585 153.203156 908.573364 161.133392 835.864746 174.901733 1247.851196 189.055054 930.542542 192.9133 5113.753906 220.906891 949.952759 232.931274 1288.167847 238.918884 1072.331299 242.691605 1079.515259 248.904205 4173.927734 250.941452 2031.087769 266.916138 4667.485352 273.097504 3245.198486 END IONS BEGIN IONS TITLE=CCMSLIB00016339837 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339837 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339837 SCANS=1432 76.03672 1044.262939 76.040649 6636.126953 79.055542 4970.371582 81.07045 40789.144531 82.074593 1737.615112 83.05011 1859.094971 83.086906 28350.958984 84.089905 1631.271851 85.066223 6308.574707 85.101685 56246.085938 86.10582 5178.662598 90.050201 116825.0625 90.05542 2046408.25 91.053551 12259.597656 91.059723 78788.257812 92.060638 5788.501953 93.071198 6157.427734 95.080482 5027.595215 95.085922 100199.007812 96.084251 1866.326416 96.090271 7719.852539 97.06636 4851.194824 97.102547 19111.498047 98.105309 2116.858887 99.08181 7544.887695 105.071205 6404.48291 107.086105 9400.501953 109.066208 1825.069458 109.094856 3729.721436 109.10144 65235.257812 110.099068 1125.953003 110.105881 7590.416504 111.082108 1288.516235 111.11779 2196.217773 113.097382 1658.088867 115.040268 4520.555664 119.086868 4497.946777 121.065704 1288.469482 121.101868 8716.045898 123.08181 1773.640625 123.116882 20630.232422 124.121414 2008.214722 125.097664 4699.32373 127.076302 1486.382202 131.086884 4411.996094 133.10144 9297.538086 134.105499 1322.209229 135.081665 2338.120605 135.11853 8015.511719 136.120682 1142.921265 137.096954 2112.380127 137.133469 2541.911865 139.11319 1607.895752 141.092545 1946.195679 145.102829 4634.555176 147.118622 5748.390625 149.097626 2044.708374 149.133545 3142.64502 153.092163 1563.722778 153.128738 1967.19397 155.108215 2144.824463 157.102524 1416.12561 159.081085 1732.293335 159.118713 5787.898926 161.097488 2178.082764 161.134308 2504.716064 163.150055 4738.380859 165.165268 2225.464111 171.118973 1717.137329 173.134583 6002.287598 175.15004 2216.447266 183.174164 35836.945312 184.180435 4879.099609 185.133926 2351.243652 186.661697 1381.553345 189.166351 5510.410156 191.18187 1495.333984 197.134583 1537.622803 199.151138 1348.663208 203.144958 2298.163086 215.145126 1643.061035 215.181732 2598.67041 217.19809 7763.584473 218.20166 1590.216675 219.212524 1472.72522 235.20842 2651.734619 237.18808 1615.8479 240.235886 33258.695312 241.239044 7955.175293 245.193283 1285.959351 254.215652 2914.763916 254.250778 7423.291992 255.140167 1435.601318 255.176392 1820.690674 255.214935 6071.709473 271.208984 2611.007568 271.274902 9042.893555 271.318024 27391.535156 272.140289 1549.081909 272.176239 2227.860352 272.222107 38688.582031 272.32489 4216.008789 273.148529 9662.829102 273.188782 11692.546875 273.227081 24586.076172 273.253845 1474.7677 274.186981 5635.348145 274.225769 1453.024658 274.273926 18056.613281 END IONS BEGIN IONS TITLE=CCMSLIB00016339838 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339838 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339838 SCANS=1433 79.054977 3523.114258 81.070442 85138.773438 82.073494 3234.089844 83.086006 61621.644531 84.089256 3215.050537 85.065384 4068.645508 85.101662 122786.640625 86.104866 8261.617188 90.055412 5250467.5 91.052757 15969.415039 91.058624 196427.671875 92.059669 10529.25 92.66256 2042.683716 93.070305 7637.344727 95.085899 219792.28125 96.089287 13262.632812 97.064941 2880.748779 97.101456 30386.511719 99.117249 3487.656494 105.070206 11957.390625 107.085747 13988.888672 109.065163 2280.5979 109.101395 141645.546875 110.104683 13360.049805 111.080711 9629.123047 119.085663 7111.068848 121.065201 2764.119873 121.101349 11634.640625 123.080765 3882.565674 123.116867 33663.242188 124.120499 2954.773438 131.085617 3637.412354 133.101105 4424.35791 135.080536 11301.734375 135.116791 8650.192383 137.131943 3401.693359 143.086136 2717.094727 145.100937 9553.083984 147.080048 19002.876953 147.116684 9637.53418 148.08429 1880.214844 149.09581 2606.536377 149.132309 3985.729736 150.102448 9636.977539 155.085602 4094.936523 157.101028 3651.036865 159.116455 8917.119141 160.12001 1907.942993 161.132843 3949.639893 163.111389 9848.139648 163.147171 1995.807251 165.16362 12781.336914 167.143082 13288.082031 171.116837 2901.48291 173.131897 3198.038086 175.112335 2773.611328 175.148102 8499.420898 177.125519 2284.503174 177.163559 32202.873047 178.016342 2004.553223 178.166672 3206.739014 183.117538 2483.848389 183.174225 81505.078125 184.177689 11650.530273 187.112427 1992.241211 189.127502 3320.138184 189.163422 4237.044922 190.168411 2081.717041 191.143158 3448.485352 199.148132 9045.333984 201.165024 6840.972168 203.142883 224459.640625 204.145844 15077.204102 212.629669 3744.094971 213.163696 1963.379517 215.143845 2155.466064 215.179718 13244.075195 217.158661 17175.710938 229.158508 7578.61084 229.194611 2949.785645 230.164871 2307.197266 230.247864 7380.073242 231.173294 3051.755371 231.208817 2138.552979 253.195129 3243.779053 254.21051 12399.326172 254.249512 2377.673584 255.210983 16503.117188 258.197845 9591.402344 271.205444 78931.007812 271.245026 9722.328125 272.224182 109458.992188 273.220917 1470850.75 274.183472 8526.204102 274.224274 154721.625 274.271576 5706.887207 END IONS BEGIN IONS TITLE=CCMSLIB00016339839 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339839 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339839 SCANS=1434 55.054585 21686.900391 57.070168 200623.890625 58.07341 2491.883789 59.380577 1542.80896 60.840832 1444.893433 62.060253 1901.511963 63.776741 1557.507446 65.029694 1539.576416 67.054298 40006.964844 69.069824 22457.595703 71.049133 2595.725586 71.085587 128103.632812 79.053879 1911.753052 81.069885 63760.089844 83.08548 67440.734375 85.064865 7570.151855 85.101166 96308.96875 85.106483 3221.522461 86.104111 2264.918213 90.054939 3801850.0 91.052505 6992.718262 91.058258 66461.273438 93.069832 10590.478516 95.08548 148715.4375 96.088882 4243.837891 97.064781 9131.137695 97.101067 35204.066406 99.043541 1920.519653 99.080116 2739.584961 99.11721 3329.670898 105.069778 2693.573975 107.085663 16253.837891 109.101196 97641.53125 110.104683 3796.02832 111.080254 7895.390625 111.116951 2437.753418 119.085648 2825.392822 120.202789 1669.111206 121.101425 16588.443359 123.08152 1887.453247 123.116859 24347.984375 125.096138 4228.041992 129.091476 2275.064453 131.08551 7834.011719 133.100708 3167.031006 135.117111 8412.048828 137.095581 2154.032715 137.132919 1596.531616 144.437164 1493.654907 145.101166 7639.323242 145.299088 1561.496582 147.117004 7180.819336 149.132965 8347.663086 157.100998 6029.681152 159.117172 2899.871094 161.13208 1571.714233 163.148041 43535.667969 165.16394 4144.707031 171.116562 4249.708496 173.132538 19514.3125 181.15863 27261.957031 183.118805 1764.615967 183.174362 70773.765625 184.17865 2275.686523 187.112549 2850.775146 189.090744 1971.666138 189.127228 2503.833252 191.142899 8149.599121 197.132324 2179.050293 198.826721 1657.790161 199.149155 2392.937256 201.12738 2248.500244 203.143066 1977.625122 209.153885 3000.51709 211.148636 8665.253906 212.153168 1939.411865 213.127365 3760.717285 213.163605 2369.304688 215.143204 3471.88208 217.197983 1550.684937 219.213242 1659.41333 225.163712 2034.720093 227.162964 3041.558105 227.200745 8299.191406 229.159195 6469.405273 230.247238 2329.436768 231.101776 1944.967285 231.139053 6010.856445 237.223053 1906.109619 243.174454 1911.191162 245.175735 9824.566406 253.159134 8571.926758 253.194992 2986.195068 254.162064 3376.103516 254.211823 8446.975586 254.24855 3405.140869 255.114761 8212.628906 255.139008 18442.457031 255.174149 7150.817871 271.167969 36215.414062 271.209442 23741.830078 271.319122 19054.884766 272.071289 2947.922363 272.118652 13387.160156 272.172821 16149.282227 272.222687 107833.453125 272.295837 8105.812988 273.09256 9834.820312 273.121368 3263.39624 273.147491 54731.976562 273.183258 4613.93457 273.205322 45992.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016339840 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339840 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339840 SCANS=1435 57.070232 23254.542969 58.065498 2332.950684 61.893394 1521.002441 62.06031 221657.71875 67.054062 2688.05835 69.069435 2199.460449 69.348961 1758.070557 71.085625 26286.648438 73.930199 1618.653809 81.069809 8916.78125 83.085457 3153.524414 84.06852 1790.013062 85.101212 14909.921875 89.525124 1447.180298 90.054985 155643.796875 95.085381 15508.575195 97.100731 2307.406494 109.101227 8412.993164 144.711975 1604.761353 159.377701 1748.1604 207.973068 1972.939453 211.205338 2473.281006 230.246918 2754.019775 246.267853 1937.533936 254.247421 3379.918457 255.231415 27458.201172 272.259003 11942.75293 273.185944 2863.783936 279.036957 1754.004761 END IONS BEGIN IONS TITLE=CCMSLIB00016339841 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339841 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339841 SCANS=1436 81.070961 1548.577637 83.086845 4015.62915 85.066231 778.794067 85.102577 6175.809082 88.076843 1082.510132 90.050133 4735.574219 90.055397 91381.460938 91.0597 2109.442139 95.085892 10606.955078 97.102325 1804.330078 100.000214 852.850647 109.102692 7279.70166 123.117683 1662.823486 150.104233 3975.145508 183.176804 3329.803467 200.676788 931.766357 203.144577 3178.898926 208.088425 990.416016 209.981033 934.603821 214.720932 912.822998 222.976944 887.458923 230.141846 1308.329712 231.12677 1470.611328 238.117889 1029.849243 254.250824 1106.275146 255.118607 1541.096436 255.177444 1343.721313 268.079254 948.39325 271.321106 1005.702393 272.125153 1134.775146 272.152588 2023.072632 272.298615 4172.608398 273.098877 15069.008789 273.148956 3860.104004 273.188507 9098.892578 273.224915 5977.20166 274.19104 1452.067017 274.27356 37073.746094 274.992828 1083.706543 285.427826 886.152039 END IONS BEGIN IONS TITLE=CCMSLIB00016339842 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339842 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339842 SCANS=1437 84.960938 3833.12085 85.102577 995.935425 90.050392 3519.393066 90.05545 56233.714844 91.059753 1135.656372 95.086662 1295.590942 118.094788 824.328003 150.103973 1899.833374 169.422287 821.708435 174.901657 1387.581055 175.368851 1124.280273 184.314407 869.318176 192.913528 5628.381836 204.935455 1252.901733 208.958069 1402.902344 210.923187 1687.69165 221.377762 905.263184 232.931152 3579.773682 248.903931 1610.42749 250.939713 1150.317871 266.911957 1121.259277 273.096863 2147.783936 END IONS BEGIN IONS TITLE=CCMSLIB00016339843 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339843 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339843 SCANS=1438 81.071205 4130.248047 83.086555 1305.067993 85.102119 1439.065918 88.076805 1670.336182 90.050362 1804.067993 90.055443 42156.175781 91.059723 1447.413086 92.302933 847.483337 95.08609 6580.747559 106.087425 1342.804443 107.972816 947.179932 109.102654 5131.88916 111.008575 827.594727 123.118614 2003.059082 124.088287 1012.884888 137.651749 857.078491 147.612289 978.885071 150.104477 5772.806641 183.387527 930.364075 195.139435 1296.908813 203.145157 1878.892944 254.251419 1355.843384 256.266022 2032.88147 271.171753 1464.42041 271.209106 1154.24585 271.320953 1337.408813 272.153656 3717.978271 272.29895 4217.765625 273.099213 6867.280273 273.188416 7729.720215 273.225555 7390.008789 273.30069 1065.841675 274.099823 1325.039429 274.229248 1402.130127 274.273651 46277.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016339844 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339844 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339844 SCANS=1439 76.039993 320601.59375 79.165886 20374.15625 81.063332 20447.849609 81.070442 720165.625 81.605476 20568.169922 82.074135 29572.748047 83.086075 629507.875 85.065979 34932.039062 85.096977 57291.402344 85.1017 1246621.25 86.105713 80534.992188 90.05024 2745455.25 90.055443 49512608.0 91.053368 298328.3125 91.059669 1716255.375 91.924675 20646.681641 92.060699 96546.828125 93.070656 22870.464844 95.080406 111862.164062 95.085945 2106691.25 96.090317 180845.46875 97.101555 285750.3125 98.106537 25532.167969 99.118011 32047.207031 104.070885 579127.6875 105.90831 21083.490234 109.101486 1299347.625 110.105057 141089.34375 121.102783 28600.882812 123.116966 285719.09375 130.662109 19301.121094 161.074753 20126.994141 163.149139 42530.160156 165.165771 102487.375 181.160934 26543.109375 183.174408 852844.875 184.180237 91720.007812 197.19162 34494.292969 217.197357 27272.277344 218.923416 22190.277344 241.747849 22616.244141 254.215424 120381.921875 272.196167 103501.75 272.226654 1325214.875 272.262512 2813981.25 273.229706 245731.0 273.266022 571564.4375 273.668182 21327.201172 274.274567 40332.574219 291.565613 22166.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016339845 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339845 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339845 SCANS=1440 79.05481 3062.751221 81.070396 36408.515625 83.049942 1114.3125 83.086105 25161.455078 85.06517 2149.331299 85.101685 41177.125 86.104752 2122.805176 90.05542 1842387.75 91.052719 9237.138672 91.058624 67709.070312 92.059547 4592.424805 93.070198 8535.484375 95.085938 93466.476562 96.089134 6122.709473 97.065155 39203.03125 97.071144 1250.503174 97.101372 15797.439453 105.069939 8971.805664 107.085892 16219.266602 109.065071 2929.552734 109.101402 63833.746094 110.105026 5633.762207 111.080666 25921.462891 111.117279 1934.158936 112.086349 1328.944702 113.362755 1234.687988 119.085251 9173.116211 121.06501 25820.347656 121.101547 12504.799805 123.080551 8336.862305 123.116928 20643.947266 124.122116 2248.28833 124.130074 1797.252686 125.1325 2856.366211 131.085861 7183.300781 133.064407 2472.591797 133.101074 11473.117188 135.08049 30821.785156 135.116989 9652.992188 136.086426 1955.256836 137.095871 5395.954102 137.132202 1894.100342 143.085297 5274.180176 145.101257 13915.165039 147.079941 1910.503906 147.116745 10789.174805 149.095978 30256.287109 149.132584 8186.323242 150.10202 7230.150391 150.135208 1458.663574 151.112366 4312.865234 157.101242 7059.768066 158.153549 2602.312744 159.116409 10679.814453 159.157547 2161.70459 161.095886 2667.340088 161.132462 12295.605469 162.135284 1232.588501 163.111526 25482.714844 163.148712 4760.152344 165.128204 1490.748535 165.16362 5652.625977 167.142563 2337.854004 171.116608 7506.776367 172.584259 1222.363892 173.132263 6259.687012 175.110916 2200.470459 175.147415 8890.665039 177.127457 2951.144043 177.163391 13789.702148 183.174149 33327.269531 183.189056 2103.164795 184.177246 4886.362305 185.132462 7660.851074 187.147659 2328.282959 189.127502 9441.206055 189.16362 12806.625977 191.142776 8828.424805 199.147934 12842.865234 200.151474 1789.867188 201.163635 43489.015625 202.168182 2774.804199 203.143158 25823.613281 211.147766 1184.345215 213.163513 2930.349854 215.179535 7207.110352 217.158539 13703.166992 218.161163 1441.808594 220.055206 1283.893066 227.18013 1501.861938 228.150528 2246.964844 229.19548 5291.912598 230.164169 1644.842285 230.245605 2560.219971 231.174911 2704.164795 245.190231 5746.598145 245.225784 2732.232422 254.210526 2018.770264 255.21077 27656.128906 258.198212 16114.983398 271.205414 41286.511719 271.237396 1707.744507 271.248932 2252.419189 271.281952 26715.089844 272.156494 2412.575684 272.219513 37073.679688 272.254852 2739.620117 272.285309 5849.822266 273.220947 1199231.125 274.224243 124240.648438 274.271545 4057.023193 END IONS BEGIN IONS TITLE=CCMSLIB00016339846 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339846 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339846 SCANS=1441 81.071083 5376.809082 83.086792 4256.49707 85.102493 5760.433105 88.076859 1387.09436 90.050179 5260.09375 90.055473 121871.625 90.561867 971.637268 91.059654 3699.947021 95.085938 13172.15918 97.102379 1368.508301 106.08815 1494.521973 109.101578 7994.298828 121.102348 1346.302979 123.117737 2054.835938 124.088287 985.198181 132.562881 841.996948 145.10199 1094.658936 150.104172 1922.248047 183.176453 6632.800293 195.139069 1321.198364 201.164902 1032.338135 203.145767 3921.040771 219.061386 1022.11145 227.145828 889.403809 230.142761 1518.300293 232.168869 1722.605713 233.07756 983.116272 239.503448 895.856262 256.266479 1342.969116 271.168701 1163.487183 271.320099 1535.420166 272.153992 3762.553711 272.228973 959.84198 272.294373 12642.366211 273.09845 18282.609375 273.150452 1669.995117 273.191376 10635.033203 273.225098 9313.589844 273.3013 2093.779541 274.101074 1774.430176 274.228455 1300.137695 274.273834 37245.769531 282.334106 1069.046631 END IONS BEGIN IONS TITLE=CCMSLIB00016339847 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339847 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339847 SCANS=1442 81.07106 2040.747437 82.074547 852.770813 83.086891 3879.184326 85.102554 4734.76709 88.07692 1924.139771 90.050171 4125.303223 90.05542 71050.125 91.059723 1792.681396 95.085953 6340.756836 95.272392 844.930725 97.102577 1396.738647 99.222977 796.083008 106.087326 1395.227539 106.56105 909.063599 109.102852 7027.273438 119.086395 995.490295 121.102173 966.304932 123.083046 1123.610962 123.118256 2008.081299 124.087715 1004.369385 131.086472 1011.935852 133.101822 991.217529 147.117569 1611.427856 150.10405 1573.783081 154.946243 845.109985 183.177246 4388.994141 199.98291 938.781677 203.146103 1117.905762 224.410339 1102.936279 230.140259 1834.237793 233.081039 1121.146973 256.266693 1482.481567 272.150299 1922.952881 272.176331 1691.448364 272.297028 2905.077148 273.09845 13632.97168 273.146332 1135.038574 273.188995 9072.567383 273.225159 5985.600586 274.246826 3199.197266 274.27356 51989.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016339848 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339848 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339848 SCANS=1443 78.139397 877.846252 80.043648 795.236572 84.288406 836.315918 84.961174 4057.084473 85.102295 1355.568237 90.050308 3285.516846 90.05542 70314.546875 91.059479 1333.085938 95.08667 2166.349121 95.878281 843.398743 101.034996 817.38269 109.102203 832.976074 150.103958 1600.187988 174.902206 1196.264282 183.176422 1009.920959 192.913513 5183.226562 210.923798 3516.725342 232.92955 1540.217163 233.078369 3510.606934 245.071014 1179.453735 248.903183 1893.964111 249.067123 974.754211 249.093796 2005.503418 250.939667 1376.616577 251.090363 4856.912109 266.914551 1325.004517 273.098633 1146.668945 273.168396 1413.609497 END IONS BEGIN IONS TITLE=CCMSLIB00016339849 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339849 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339849 SCANS=1444 79.056343 788.619202 81.071045 1471.60144 83.086884 1347.869019 84.961006 1567.414551 85.102325 1153.59314 90.050392 3136.062012 90.05545 69714.179688 91.059479 1155.395142 95.086967 3566.025146 109.10257 3810.375732 135.430588 974.104858 174.901337 1812.57019 183.17601 939.591187 192.911942 2584.988037 208.956879 1006.86731 220.908539 1600.516479 232.931244 1317.321533 238.918503 1261.820679 248.904068 4958.340332 266.915436 3643.865967 273.136719 980.986633 273.167755 1419.211426 273.224274 1618.019897 END IONS BEGIN IONS TITLE=CCMSLIB00016339850 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339850 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339850 SCANS=1445 81.071121 1193.408936 84.961021 4805.429688 85.102219 1448.354614 87.04509 1370.941284 90.05027 2972.071045 90.055473 68631.039062 90.977715 874.215027 91.059448 1974.53125 95.08651 1915.454834 109.102173 961.97522 115.919434 785.851746 128.652985 812.253845 150.103912 1675.463745 178.146896 865.914856 180.851166 848.284119 192.913605 4087.608643 210.922897 1319.201172 220.906815 1504.223145 232.929626 3508.625732 248.903976 1896.47168 250.940857 1590.686157 266.913666 1585.110107 272.153748 2226.767822 273.098572 3524.972168 273.227722 975.091003 275.580536 1013.658325 END IONS BEGIN IONS TITLE=CCMSLIB00016339851 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339851 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339851 SCANS=1446 79.016304 925.623108 83.086769 1079.466797 84.961166 4253.252441 85.102425 1187.15918 87.04554 964.044006 90.05043 2958.832031 90.055481 65818.21875 91.059486 1213.877563 95.086746 1153.5271 109.102303 1347.305664 124.088448 876.157166 150.103363 1688.4021 192.913284 4883.821777 208.957642 1232.096069 210.923599 1612.61084 220.908615 1275.533691 232.930801 1195.628906 248.904114 4279.98877 250.939697 1137.069824 266.913391 3028.948975 272.225494 1148.227173 273.095398 2786.498047 273.227325 1026.428589 END IONS BEGIN IONS TITLE=CCMSLIB00016339852 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339852 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339852 SCANS=1447 83.086563 926.806213 84.960625 2685.963623 87.045204 1703.657959 90.050377 3534.39624 90.05542 67654.523438 91.05957 1471.271484 95.086487 1943.201904 103.834442 754.628601 109.102287 1614.626953 135.843674 873.268921 153.154144 1088.951538 174.902054 1445.244141 183.176193 1371.280029 192.911819 2652.929199 232.930878 1130.371094 248.904205 1582.066528 248.942581 958.17572 250.942596 1142.070557 266.913849 1834.919434 272.225006 1618.452881 END IONS BEGIN IONS TITLE=CCMSLIB00016339853 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339853 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339853 SCANS=1448 78.966591 922.526978 79.055229 1762.741333 81.070457 23052.197266 82.074341 1326.5448 83.08609 16040.680664 84.090347 1328.980591 85.066246 4852.654297 85.101685 26474.841797 86.061569 1074.036377 86.097885 1137.078613 86.105713 1084.187256 90.05024 26398.929688 90.05545 470514.90625 91.054062 1535.262939 91.058853 19389.845703 93.071342 5693.862793 95.050354 1902.463745 95.080475 2652.536621 95.085922 54104.457031 96.084015 861.174438 96.090248 5006.07959 97.065781 1761.68335 97.101562 8797.84668 99.081696 4727.48877 100.077179 2217.693359 100.113129 1864.547974 101.060936 1015.33252 104.072289 6031.637695 105.034752 1067.656738 105.071434 4888.287598 107.087036 4730.60791 109.066559 1113.179688 109.101456 33712.757812 110.106003 4876.822754 111.045464 1390.931763 111.11869 1239.22168 117.071121 1660.130493 118.086433 14980.962891 119.086868 3766.955811 121.065704 1415.606079 121.094437 965.561401 121.10273 5218.944336 123.081169 1417.083008 123.116898 10150.334961 125.097 1145.388794 128.07132 2010.484009 131.086792 2056.945801 133.102905 5382.055664 135.082062 4120.664551 135.118347 4171.286133 143.087036 1827.804321 145.102982 4847.486328 147.118103 4030.720215 149.097519 1181.115356 149.133591 1986.915283 155.088394 1260.653442 157.101898 3368.511475 159.118591 4358.353027 160.121597 992.092957 161.133957 3230.501465 163.112915 3697.107422 163.149979 1849.456909 165.165359 2419.276855 171.117706 2519.378174 173.133911 1857.500488 175.114929 1161.328369 183.159607 3845.971191 183.174149 62145.550781 184.180557 10098.381836 185.133774 1555.04126 187.1138 1129.463257 187.148636 1388.964844 189.129822 1306.879517 191.110886 1155.489746 195.11763 1646.263672 197.134811 1605.191772 199.047485 1576.980591 199.150238 1676.234619 200.203339 4197.550781 203.145447 4860.974121 207.052322 4080.779053 212.200882 32417.720703 213.16687 1692.703735 213.207245 4284.233887 215.145889 2120.795898 217.19754 2051.879639 218.20105 1176.630737 226.218155 1724.632568 227.180984 1154.286011 229.159836 1695.920654 230.251587 1825.56604 231.141586 1516.048096 232.143906 1355.922363 237.166336 1481.149658 237.187241 2788.978271 240.23497 2373.297607 241.240158 1228.085571 251.078873 4288.05127 253.197266 1471.915527 254.211227 109165.726562 255.141983 1586.885132 255.177124 6333.908691 255.188904 1640.800781 255.214172 24247.214844 256.178101 1233.850342 256.22049 1455.640015 271.17218 2386.22876 271.209656 3794.390869 271.240631 1983.848877 271.28186 1543.230591 272.12796 1389.598999 272.17749 4461.424316 272.226166 28889.882812 272.262482 24246.005859 272.29834 4670.861816 273.151947 4478.15625 273.189301 20313.113281 273.226929 16937.748047 273.265381 7898.688965 274.190765 4762.418457 274.273834 28061.099609 END IONS BEGIN IONS TITLE=CCMSLIB00016339854 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339854 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339854 SCANS=1449 76.037262 836.27063 81.070923 3683.313721 83.0867 3399.881348 84.418335 1035.432861 85.101631 7633.194336 89.792519 833.969238 90.047638 4956.505859 90.050102 5863.999023 90.055458 138417.71875 91.059685 4654.122559 95.085938 10881.875 97.102234 1768.744873 106.087395 995.749878 109.101395 8409.429688 123.118095 2112.934082 124.088646 1044.889038 148.088409 1182.227905 150.104095 3878.438477 157.305573 898.707886 183.176544 6000.097168 203.145584 1840.36731 220.250443 881.298828 226.2202 906.246582 230.142319 1676.977173 230.251328 1024.712891 232.169617 1217.867798 272.151337 1793.918701 272.176666 1148.89502 272.227875 1268.817505 272.267395 1130.817993 272.295319 6805.546387 273.098694 13592.173828 273.148773 1315.201172 273.192657 10856.348633 273.22525 10510.411133 274.155914 980.570129 274.273773 31785.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016339855 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339855 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339855 SCANS=1450 81.071205 6371.878418 82.074371 952.744568 83.050644 927.873779 83.086823 6578.275879 85.102539 12287.864258 88.076569 952.509155 90.047661 8446.478516 90.050209 11530.597656 90.055428 217308.78125 91.054504 1767.360962 91.058769 7869.152344 95.085953 21937.146484 97.102226 2854.42041 109.10144 16538.078125 123.118347 3867.162109 137.097336 928.07782 141.140808 890.637207 150.104584 4239.529785 171.116852 1010.838257 178.964996 957.12323 183.119171 1181.583496 183.174271 7706.352051 184.179077 3263.054443 186.130142 4549.229004 195.138702 1030.954956 203.145401 3604.404297 232.170181 1861.384399 244.864014 1050.470703 271.172638 1039.567139 271.209259 1734.877075 271.322662 4523.661621 272.176788 1560.371704 272.294525 11575.363281 272.69162 6159.571777 273.098724 13879.478516 273.147522 5034.054199 273.189331 16256.677734 273.225281 10092.000977 274.101929 1538.108765 274.192963 1156.845703 274.273499 39914.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016339856 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339856 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339856 SCANS=1451 76.040588 4533.121582 76.076218 11125.845703 79.055214 1543.390137 81.066116 1884.927368 81.07045 28690.271484 82.074509 4530.107422 83.049995 1191.554077 83.086113 25156.130859 84.090103 1565.363403 85.066208 5437.093262 85.101692 23579.441406 90.050217 35807.929688 90.055458 668604.9375 90.67202 1104.106323 91.054138 3292.530518 91.058914 25281.066406 93.07032 7812.820801 94.074364 969.61261 95.080368 3018.726074 95.085945 59727.816406 96.089195 7244.689453 97.06617 2473.239014 97.101608 21346.400391 98.105698 1423.508179 99.045769 1005.062317 99.081802 4664.598633 105.071335 5212.893555 107.086052 9645.415039 109.065826 2018.987793 109.101509 36829.289062 110.105522 2255.104492 111.081375 1788.289307 111.118233 6050.076172 113.097443 1798.511475 119.085869 8638.038086 121.066078 2058.122803 121.101227 11115.332031 122.105881 1312.309326 123.081932 1550.646362 123.118416 14073.841797 124.121788 1342.625244 125.097549 4285.995117 125.133408 1043.712891 127.113243 1230.994507 131.086853 1956.355957 133.101105 9484.111328 135.081665 1694.24292 135.116699 12681.208008 136.121323 2239.006592 137.09758 4906.426758 137.133881 4367.564453 139.113541 5267.056152 143.08667 1041.156738 145.102402 1413.367065 147.118805 8438.057617 148.122147 1702.274658 149.097336 1627.243042 149.13382 2088.903076 150.103485 1215.213745 151.112946 2471.240723 151.150024 2322.558838 153.12854 1149.315796 157.102356 1877.737061 157.124313 987.144531 159.11795 3419.159668 161.097931 1668.010498 161.132339 10583.363281 163.113434 1158.881226 163.149246 1531.296265 169.103134 1176.497192 171.118332 1503.452271 173.134155 4202.268066 175.077698 1166.055542 175.149628 2215.754639 176.154099 1251.86792 177.165176 1735.00769 179.144485 1088.350952 183.117767 1386.140747 183.174438 12320.84668 184.179718 1317.306396 185.13443 1832.57251 187.14975 1745.25647 189.115097 1176.125488 193.196945 2371.301758 197.135818 1205.567871 203.145157 1704.95105 213.131241 4169.48291 213.165909 1163.462402 215.146027 1478.568359 215.18335 1286.405273 217.198425 13342.369141 218.201569 5887.713867 218.63913 1101.814697 227.181122 1123.039429 235.205978 10037.131836 236.212524 4053.415283 237.186401 1415.835815 245.191452 1467.59668 253.219498 1841.80542 254.251007 1327.979614 255.17688 3744.909912 255.214935 2263.864746 256.263367 1345.627075 271.17157 1431.982178 271.231171 4710.347656 271.318665 14767.378906 272.178955 1636.991699 272.223877 14596.689453 272.26004 1443.720337 272.326202 2268.407471 273.100311 1419.089478 273.152771 6219.868652 273.189117 11698.767578 273.22229 14969.482422 274.188721 2187.654541 274.229675 1884.18103 274.27356 18355.986328 END IONS BEGIN IONS TITLE=CCMSLIB00016339857 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339857 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339857 SCANS=1452 81.070854 1382.167358 84.960899 4032.610596 85.102188 968.86731 90.050468 2605.533203 90.05545 53513.527344 90.977455 1383.337769 91.059708 1746.800049 95.086983 3930.519287 97.10231 1274.230469 101.316902 1004.233459 109.094872 856.082764 109.10202 3319.008545 150.104156 1473.899536 170.097153 918.241333 170.333603 872.393188 175.150406 4734.645996 192.91301 1097.97229 193.160629 2135.494873 195.138855 1702.640503 198.107574 1025.21521 210.922516 1367.918213 211.172256 952.929504 220.907211 1368.180542 228.19516 11121.985352 230.144028 1090.285156 238.920135 1189.104736 248.902054 1298.703979 250.941559 1092.605957 269.470245 834.577087 272.153992 1022.297729 272.263336 1326.429932 273.098694 5795.067871 273.194336 1709.804443 273.225525 4428.427734 274.278931 1352.557373 END IONS BEGIN IONS TITLE=CCMSLIB00016339858 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339858 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339858 SCANS=1453 81.070526 31829.365234 82.07383 4291.260254 83.049416 1044.805298 83.086075 25356.923828 84.089333 1247.376099 85.065269 4505.391602 85.101845 18817.271484 87.044548 1754.213745 90.055504 743790.9375 91.053497 2911.920654 91.058861 29008.609375 92.059662 1487.088379 93.070351 6299.251953 95.085983 61690.425781 96.089264 8240.587891 97.101509 14026.905273 99.080902 2250.130859 105.070099 1987.886597 107.085945 5455.376953 109.064651 1046.14978 109.101578 40442.351562 110.104767 4870.879395 111.080711 2409.006836 111.117043 5567.949219 112.11985 1016.912964 119.085686 4452.945801 121.101601 8251.850586 122.104561 1134.927856 123.117058 15843.31543 124.120087 1582.032349 125.096024 1631.547729 125.132561 2289.092041 127.111511 1429.420776 131.085556 1562.056274 133.064972 1162.630859 133.101242 1450.910767 135.080124 1450.077148 135.116913 11554.558594 136.119766 1156.123291 137.132736 4673.341797 139.111801 1244.07666 141.128128 1323.014282 143.085693 937.828003 147.116821 2030.192261 148.273727 1319.340454 149.132874 1741.841675 151.110657 1059.859131 151.1483 1298.4646 153.12735 2211.750977 157.100693 1567.785034 159.11702 2058.411865 161.132568 1991.49231 163.148529 1747.157593 165.127365 2039.350708 165.163147 1193.230347 169.43364 981.865112 171.116959 1862.450562 175.148575 2086.026123 182.960587 1077.919067 183.116333 1225.73999 183.174118 11012.384766 187.225189 1888.469238 189.163803 1172.605225 191.179398 1158.248901 205.574661 1115.086914 207.210907 4329.505859 208.212036 1114.28064 211.168915 1846.962891 217.194916 4643.945801 217.276215 1260.463135 218.198929 1461.613892 235.206192 4308.351562 236.207748 1509.731079 237.184601 5291.374023 253.215958 1598.134888 255.172852 2009.796021 271.169464 1299.583618 271.201385 1300.738647 271.226929 7343.10791 271.318695 71240.632812 272.174927 1399.452026 272.223907 13972.117188 272.293884 3471.291016 272.322327 14748.887695 273.14856 5277.097656 273.184448 12345.819336 273.222321 4741.710449 274.274841 8413.523438 END IONS BEGIN IONS TITLE=CCMSLIB00016339859 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339859 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339859 SCANS=1454 81.071167 4138.159668 83.087067 982.268738 85.065941 1067.94043 85.102516 3886.242188 86.042229 893.886047 88.076912 1550.860596 90.050438 4605.188477 90.055458 80056.320312 91.054581 989.686401 91.05986 4224.910156 95.086006 7819.086914 97.101791 1153.283325 106.087227 1244.312744 106.37355 996.036621 107.086853 1013.970032 109.102684 6015.353027 123.117867 1344.361816 145.102493 1103.521362 148.130127 905.044983 150.103668 1381.810181 156.821091 1074.318848 183.175873 1881.71582 186.129379 1123.623291 224.664505 1007.902527 230.24939 1048.6073 237.025391 970.430969 237.185791 948.305664 272.152039 1501.829712 272.298889 5458.786133 273.09906 13500.920898 273.193604 6818.662109 273.225433 5717.333496 274.22937 1362.891724 274.273621 37897.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016339860 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339860 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339860 SCANS=1455 81.071091 5943.09082 83.086723 4600.581543 85.098129 919.101746 85.102524 5468.654297 88.076828 1015.218079 90.0504 4051.744385 90.055473 92474.492188 90.491234 872.76239 91.059479 2104.79248 91.923126 857.769165 92.001961 1043.995239 93.82711 857.713684 95.085976 10775.311523 97.102142 2068.99585 106.087646 1736.850708 109.10144 6845.60791 121.102501 1947.922241 123.118225 1938.612183 124.087776 1067.966187 127.904373 790.926392 135.11795 1065.44458 147.118912 1250.418945 150.10434 4068.362305 171.118515 994.88739 178.993698 959.100098 183.176834 3893.25293 189.097153 897.60437 203.14534 1642.80127 212.1875 1063.797119 230.141403 1534.27124 232.170792 1157.340332 233.153503 1124.533569 238.452026 1657.337646 238.950348 1180.736694 256.266235 2012.008301 271.171082 1218.451416 271.321381 1554.404541 272.124207 2131.689453 272.153351 4124.569824 272.176697 3071.900879 272.205566 5449.200195 272.294891 21826.039062 272.688965 1135.020386 273.098785 15409.349609 273.146912 2026.915649 273.185883 12193.429688 273.221741 9851.319336 273.303345 3961.938721 274.103302 987.918152 274.192963 1267.766357 274.230194 1747.421143 274.273895 45968.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016339861 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339861 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339861 SCANS=1456 77.189957 1386.447632 81.070114 1951.677856 85.101578 1398.205688 90.055046 149001.53125 95.085609 2892.577637 97.204025 1528.194458 109.10125 2925.526611 157.5047 1286.360718 183.173447 2680.214844 195.139465 1492.418457 272.219788 1986.061523 272.294708 48702.738281 272.323456 2679.954102 280.996307 1381.373291 END IONS BEGIN IONS TITLE=CCMSLIB00016339862 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339862 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339862 SCANS=1457 81.071213 6020.195801 83.086449 2212.345703 85.101601 6770.843262 88.076729 1010.078369 90.050217 6076.658203 90.05545 102632.914062 91.053581 1108.378784 91.059166 1802.356323 95.085854 10939.706055 97.102638 1134.359009 106.087639 1155.493286 109.102432 5895.743652 113.825111 1061.52417 123.118317 1263.787842 124.087463 1191.379639 148.088211 1036.407715 150.104095 3470.349854 183.176941 5224.855957 186.12941 1118.223877 208.463791 1128.762573 230.142471 1878.703491 232.171097 1254.550537 238.452042 1200.995972 271.17099 1719.616089 272.125458 1344.46106 272.152649 2286.868164 272.202515 1309.92688 272.294495 33558.859375 272.692413 1389.327637 273.09903 17566.886719 273.151703 2226.230469 273.188812 10226.624023 273.221436 11070.716797 273.297882 7325.459473 274.229675 1580.195312 274.273712 44053.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016339863 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339863 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339863 SCANS=1458 76.874229 768.076355 81.070892 1679.465454 83.086655 1144.406494 84.960892 1769.068115 90.0504 2056.450195 90.055466 39012.882812 90.977905 1761.483643 95.08683 3968.756104 97.102356 1327.283447 102.971756 1087.66748 103.126358 878.724121 109.102791 3513.065674 111.081604 1134.656372 150.104248 1551.249146 164.58783 880.952332 175.150467 3882.397949 192.913788 4268.147461 193.161072 1988.779053 195.140259 2102.155273 210.923019 1891.382324 211.170914 1127.289795 220.907288 1183.305786 228.195786 10382.217773 230.142517 1037.238647 232.930634 1311.415283 238.918304 1278.579834 248.903091 1491.93042 266.914154 1910.349976 272.151428 1425.027344 272.238312 1514.422363 273.09903 6040.893555 273.146881 1215.30603 273.224884 2151.922607 274.276672 1401.534302 END IONS BEGIN IONS TITLE=CCMSLIB00016339864 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339864 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339864 SCANS=1459 84.960968 3689.898193 90.050316 2062.776123 90.055428 37852.609375 91.521828 944.853577 95.086502 1078.683228 108.962456 856.301453 114.415405 915.161682 150.104309 1010.145935 160.010696 984.538391 174.901291 1229.944946 190.421951 968.591003 192.913147 4379.703125 210.924591 3698.537109 220.906509 919.814087 226.993484 871.781677 232.931549 1644.196655 233.420013 826.029419 238.91893 1409.56189 248.903259 1496.264893 250.942154 2011.959473 266.915619 4140.365723 272.260315 1050.75708 END IONS BEGIN IONS TITLE=CCMSLIB00016339865 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339865 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339865 SCANS=1460 76.039978 13844.80957 79.055656 5762.210449 81.066071 2799.400879 81.070442 54682.636719 82.074585 5733.996582 83.05011 3940.117432 83.081596 2116.405273 83.086052 40953.453125 84.090012 2226.905029 85.066071 7616.632324 85.101685 51240.890625 86.10585 4896.808594 90.055435 1903549.25 91.053467 12597.719727 91.059692 73502.632812 92.06028 2706.89209 93.07122 13790.173828 95.050255 2531.715332 95.080444 6316.967773 95.085938 112137.71875 96.090324 10671.591797 96.904022 1591.165527 97.065262 27048.214844 97.102638 24651.136719 98.069221 2635.620117 98.105942 1478.320068 99.04509 1470.977539 99.080902 9665.291016 101.060898 1119.177612 105.070274 8236.503906 107.085953 14356.345703 109.065948 2273.205322 109.101448 73606.625 110.105972 7920.800293 111.081902 6558.76416 111.118187 4857.25293 113.09758 5127.553223 115.040291 1356.86792 115.07653 1438.673584 115.609146 1375.013672 119.085777 10913.451172 120.0905 1487.071045 121.101624 9969.689453 123.081589 1875.775879 123.118454 29129.861328 124.121437 2743.318115 125.09761 6519.416504 127.076485 1880.108643 127.113426 5369.083008 131.086075 3476.548584 133.101089 8461.452148 135.081726 1606.358276 135.116837 13005.076172 136.122238 1202.165771 137.097778 5063.591309 137.133408 2864.193115 139.112732 2142.09375 141.127289 16336.249023 142.132294 1469.42627 143.087341 1865.951782 145.101364 11254.313477 147.11879 11007.864258 149.097092 1977.323242 149.134583 6183.944824 151.113449 2149.72998 151.149323 1993.416748 153.092545 1475.563599 153.128891 2700.382812 155.108231 2465.772705 157.103195 4766.652344 159.119003 12457.030273 161.09845 1884.877319 161.134491 5500.001465 163.113693 2299.799316 163.149918 5272.937012 165.166321 6215.53125 171.118988 5800.980957 173.13475 7231.765625 175.1492 2257.932617 183.118912 1534.844849 183.174332 35002.90625 184.180618 5882.133789 185.134415 2340.254883 187.113998 1662.404785 187.148621 1352.59314 189.091812 1342.049805 189.163681 9465.540039 191.181442 2530.33374 195.177063 1558.266602 197.134705 1934.346191 199.150696 4853.584961 201.166534 2204.826416 203.14473 1656.146973 203.181061 1478.878296 209.192017 2265.861084 211.20787 2151.562744 213.166794 5344.221191 213.991806 1353.991455 215.179489 15136.857422 217.197281 2110.324219 218.201553 1735.652466 219.21199 2866.76416 227.182022 2363.343994 229.198151 1584.713135 235.207794 2093.157227 237.188599 12164.973633 237.223083 1431.998535 245.193558 1396.299072 254.215332 6628.946777 254.251266 1973.996338 255.139633 1439.677612 255.175705 4270.076172 255.215134 7745.137695 257.214142 1776.305786 271.171112 2108.109375 271.210632 6119.617188 271.318481 55110.371094 272.177399 2445.392334 272.222565 41751.835938 272.262085 5160.862793 272.29541 9275.936523 272.326569 9622.246094 273.152008 6133.652344 273.190704 13891.744141 273.226074 38322.601562 273.300629 2144.692627 274.228577 2472.630127 274.273285 25296.724609 END IONS BEGIN IONS TITLE=CCMSLIB00016339866 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339866 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339866 SCANS=1461 55.018417 3436.645996 55.054855 6285.234375 57.067604 4161.413086 57.070431 88242.835938 57.072594 1610.263794 59.791668 1873.390503 61.171436 2097.601318 63.538036 2046.565063 67.054657 15887.395508 69.070389 5464.14502 71.085922 52678.0 72.040627 2652.110596 72.044746 124537.867188 72.048927 3045.893555 72.348137 2004.419556 74.096855 4939.124512 81.070183 27575.806641 83.085762 29831.076172 85.10141 48245.40625 90.0401 3562.109619 90.055092 925941.5625 90.066704 7018.162109 94.351242 2159.751221 95.085609 86878.921875 97.101334 11853.032227 109.101357 68355.609375 123.11689 13683.387695 165.164291 4925.108398 183.174545 89245.921875 200.201172 3201.511963 212.201248 47194.152344 222.603668 3081.217529 226.216995 2839.667236 237.322983 2179.794189 244.554489 2246.879883 254.190018 3470.032959 254.211731 243531.984375 272.22229 63057.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016339867 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339867 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339867 SCANS=1462 79.054916 6488.234375 81.070473 50893.40625 82.073723 2644.896729 83.08609 42703.398438 84.089264 1522.332642 85.065414 5807.34082 85.101677 60873.472656 86.105225 1968.468018 90.055435 2361405.75 90.680817 1215.698608 91.052643 7681.348145 91.058678 93867.515625 92.059639 3167.77832 93.070305 16670.134766 95.061073 1475.072388 95.08593 133306.8125 96.056358 1582.966431 96.089233 9747.978516 97.06517 66481.90625 97.10141 17639.505859 98.10482 1620.01001 99.080505 1627.228638 105.070091 16193.368164 107.085854 27661.496094 109.065216 5734.272949 109.076881 1341.039795 109.101479 87067.65625 110.07119 1851.984497 110.104858 7762.76709 111.080696 49772.261719 111.117035 1335.161377 117.069992 1620.924194 119.085747 12380.489258 121.064888 43699.476562 121.073723 2194.107178 121.101349 23474.623047 122.070229 1614.825806 122.105026 1566.421509 123.080429 18554.226562 123.117012 26031.171875 124.086609 2365.314941 124.120987 3164.647461 125.09623 2793.794434 125.132729 5217.99707 131.085663 8655.47168 133.101089 17638.548828 134.104782 1482.298462 135.080475 52252.078125 135.116745 14427.744141 136.085251 2716.062256 137.096268 11156.140625 137.132629 6652.141113 143.085693 6495.765137 145.100998 41814.996094 147.079849 1734.469238 147.116806 19139.230469 149.095932 41333.398438 149.13237 13445.72168 150.102036 8417.024414 151.111862 6595.092285 157.101028 8916.629883 158.1539 2470.357666 159.116959 18979.048828 161.095932 8071.46582 161.13208 13806.025391 162.103348 1607.512329 163.098801 2205.091553 163.111526 43889.714844 163.147705 17586.296875 164.136917 1325.274292 165.113754 1347.438354 165.127686 5061.61084 165.16391 6371.82373 171.116257 11763.979492 173.132553 11366.829102 175.112335 3295.4021 175.148117 13751.567383 177.127563 5038.614258 177.163635 18884.142578 183.174194 36996.601562 183.18927 2309.997559 184.177734 6303.515625 185.132339 11022.608398 187.148224 5538.539551 189.112137 1739.0354 189.12793 11343.826172 189.163452 18966.666016 191.143478 8523.005859 199.148087 21328.376953 201.16362 134913.5 202.167007 14076.807617 203.142761 14115.680664 213.163712 7863.576172 215.143478 2872.777588 215.179626 14867.478516 217.158676 21229.9375 218.161118 1511.19043 227.179611 2903.239258 229.195099 5274.794434 230.141556 2531.462158 230.243347 2674.679443 231.173813 2733.354004 245.18924 9742.758789 245.226929 2786.211914 254.21199 2789.652832 255.210571 57159.828125 256.214203 7473.760254 257.188904 2609.259277 258.197388 61297.234375 259.202087 6981.497559 271.205841 23854.216797 271.234467 2160.493652 271.249359 2561.080566 271.282013 55073.726562 271.312622 2106.368896 272.161438 3035.212158 272.22403 47894.324219 272.254425 2258.019775 272.283844 10211.693359 273.221008 1874302.5 274.224213 240094.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016339868 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339868 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339868 SCANS=1463 79.054802 7521.705566 81.065819 4352.560059 81.070564 74395.609375 82.074188 2375.613037 83.050018 2540.431396 83.086113 62324.8125 85.065178 2932.845703 85.101776 104793.179688 90.055504 4411045.0 91.054703 4931.512207 92.058052 3274.645508 92.93412 2215.814697 93.070465 6322.372559 95.086014 208723.25 96.089218 2671.206055 97.065163 2845.490723 97.101547 26023.863281 99.045464 1913.348511 99.080765 3211.055176 100.076134 2907.157471 102.055565 3226.120117 104.034622 57561.808594 104.071007 112273.453125 105.070717 4786.95459 106.073227 2882.47998 107.086105 6204.213379 109.06488 3644.750488 109.101532 134535.515625 109.737099 2515.475586 110.069 2187.092773 110.104836 5320.879395 111.080765 2249.482422 111.117073 3591.70459 116.97364 2155.614014 117.069839 1989.161011 119.085999 3401.820557 120.089035 5427.45752 121.101433 5956.576172 122.104271 2792.862305 123.081383 2253.05542 123.117027 33368.472656 130.072983 2180.416504 131.085556 5788.228027 132.088715 3746.813232 133.101349 7686.466309 141.069901 2182.603271 143.085632 4293.094727 144.08931 4486.848633 145.101425 5416.858398 146.105133 3751.302734 148.084015 4015.898438 151.075363 2703.802002 155.085098 2798.631592 156.089813 4020.378418 157.101059 4079.738037 158.104507 4529.583008 159.081039 2347.243896 160.084213 3526.455322 160.12056 4071.394531 165.163666 10395.05957 170.104736 6219.14209 171.115921 2842.596924 172.120621 5843.292969 183.174393 56888.597656 184.120636 4566.313477 190.131516 2678.208252 198.099854 2489.39502 198.136169 2258.24585 201.091324 3639.892334 202.094513 8559.874023 210.136139 2839.699707 211.148087 2634.329834 212.057617 1793.391846 212.117294 2288.35498 212.151443 11096.476562 216.110657 2532.388428 226.166061 3734.883057 231.137405 3123.799805 237.18541 4467.474609 241.235977 5357.819336 244.177277 4914.882324 254.161713 6129.47998 254.212601 8649.306641 254.247406 12476.77832 254.284485 19946.107422 255.115967 5606.597168 255.19574 4468.199707 255.232193 3044.562988 272.170898 31830.984375 272.199646 30362.552734 272.22348 64177.238281 272.258331 558029.75 272.292694 39827.523438 272.322327 53371.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016339869 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339869 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339869 SCANS=1464 75.987076 915.066467 84.96096 3489.564209 85.102036 941.900818 90.055443 28756.736328 90.977921 1206.387817 95.086838 1472.718384 107.062355 1004.752747 109.102142 1770.875 117.478569 927.030334 119.087051 954.5224 150.103851 1450.204468 189.655731 978.46875 192.913345 3759.342529 210.923111 1375.473389 211.590942 942.584717 220.90744 936.716431 228.197418 1611.128906 232.930252 1116.925293 235.239975 945.820129 248.903229 1566.35376 250.94281 1416.444946 264.623993 1053.340698 266.913971 1860.940674 273.098846 4492.923828 273.224335 1945.365479 END IONS BEGIN IONS TITLE=CCMSLIB00016339870 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339870 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339870 SCANS=1465 50.976284 865.260437 54.326828 803.52301 54.517952 927.502014 57.070328 7427.064941 58.498619 796.725464 71.085747 1308.886353 72.085342 905.08197 81.069923 1854.605713 85.101143 1717.928589 90.055023 91319.734375 91.058533 1246.627319 94.445953 1077.762085 95.085548 4506.103027 109.101433 1448.97522 148.304245 1016.423767 154.530624 1062.768677 238.028397 1110.981812 249.497345 1017.442322 272.295349 1883.482788 END IONS BEGIN IONS TITLE=CCMSLIB00016339871 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339871 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339871 SCANS=1466 83.59021 941.822388 84.048935 835.934814 84.960815 1931.987061 85.405739 879.123352 85.524193 925.953003 87.045532 1024.559937 87.398155 817.828186 90.050217 1818.617065 90.055466 40120.808594 91.059082 830.070862 95.086731 1364.991089 140.467285 969.689331 142.057709 1098.77063 150.103882 2266.074219 150.319611 969.381592 162.844482 872.383118 191.144165 847.306946 192.911774 2585.84375 210.923035 1589.28418 223.214066 991.73584 232.928925 1248.298462 233.079208 5273.583984 238.918259 1291.286011 245.073746 1544.117554 248.902237 1887.628662 249.068619 948.397522 249.095352 3954.11084 251.090591 3808.699951 263.081726 1612.920166 266.914307 2073.687012 273.096283 1956.26355 273.167542 1399.405396 END IONS BEGIN IONS TITLE=CCMSLIB00016339872 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339872 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339872 SCANS=1467 81.070862 1851.141724 83.086517 1290.108887 85.066177 876.179199 85.102554 4197.191895 88.077049 1026.541504 90.050201 4385.590332 90.055397 74886.132812 91.059372 1859.031982 95.085953 8318.195312 97.06604 1030.128052 97.102425 1851.849854 106.569214 928.862488 107.086395 904.412476 109.101349 6463.108398 116.988647 781.52063 123.118233 1547.004272 124.087761 1171.587158 125.097107 1139.368164 148.089233 998.672607 150.104462 3816.9729 183.176346 5004.584473 203.145126 1723.284546 230.143127 2012.596313 245.159454 897.056458 256.266052 1845.433472 271.172791 1976.008667 271.320892 2091.204102 272.12674 1033.439575 272.154388 5335.419922 272.214996 1166.029053 272.297394 1986.219116 273.098755 11040.486328 273.143524 1184.824707 273.190125 8277.381836 273.226196 7218.990723 274.192963 1123.802368 274.228607 1815.359131 274.27356 49374.394531 END IONS BEGIN IONS TITLE=CCMSLIB00016339873 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339873 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339873 SCANS=1468 76.040161 1427.932129 79.054787 8165.763184 81.070435 72956.109375 82.073746 7391.916504 83.049698 1715.478882 83.086113 57426.683594 84.089424 6684.989746 85.065376 13812.794922 85.101715 87213.984375 85.415749 1121.538086 86.105011 6726.83252 90.05545 1799001.625 91.053108 7511.04541 91.058746 71013.375 92.059601 2565.486084 93.070282 14986.373047 94.073921 2122.303467 95.049805 2040.475952 95.085953 148219.59375 96.089172 17610.607422 97.065193 7370.009766 97.09581 2356.025635 97.101608 51671.792969 98.105011 6029.00293 99.044579 1544.509644 99.080795 19722.986328 99.117569 1813.580933 100.084496 1284.355957 104.070831 8518.016602 105.070045 11479.359375 107.085876 14478.396484 108.089439 2215.97876 109.065247 4590.566406 109.101471 101150.90625 110.105072 11131.296875 111.080795 7843.366211 111.116997 24575.810547 112.083679 1768.330444 112.120743 2608.286865 113.060287 1742.026855 113.096237 28269.873047 114.100037 4621.382324 115.075798 1862.917236 119.08593 12717.303711 120.089439 2225.111816 121.10128 21781.291016 122.10466 2235.205566 123.116928 33763.257812 124.12043 5194.07959 125.096397 8445.966797 125.13269 6040.613281 127.11203 18215.837891 128.115051 1542.684692 131.085358 2343.245605 133.064926 4800.549316 133.10112 19945.351562 134.104965 3036.797607 135.080688 1319.345215 135.116943 16499.244141 137.096252 2454.528564 137.132309 13854.268555 138.135986 1923.728027 139.111984 6914.628906 140.019775 1129.35437 140.115524 1855.299072 141.091431 1491.356689 141.127487 2302.732666 143.085251 2491.110352 145.101547 6696.746582 147.080246 5304.814941 147.116745 17964.978516 148.120438 2099.322998 149.095963 1956.886597 149.132568 7019.322266 151.111618 6733.965332 151.147873 9624.111328 152.114716 1653.525269 153.127396 2748.167236 155.143112 4816.738281 157.101654 6491.021484 159.116562 2785.082275 161.095993 21928.955078 161.13237 11712.802734 162.099365 1449.103638 162.135498 5691.651855 163.111557 1479.385986 165.127487 5705.749512 165.163757 6572.52002 171.116928 6335.734863 173.095703 1433.406982 173.132904 1856.869751 175.148239 6494.585449 177.164398 1483.047974 179.142548 3808.546143 183.174194 27517.658203 183.188858 1508.99646 184.178055 5819.049805 185.095612 9543.674805 185.130707 1403.916992 186.103409 2610.691895 187.112305 12443.579102 189.091187 8594.827148 189.110977 1750.00061 189.127518 1441.690918 189.164642 1914.192383 193.195358 3008.04126 194.197357 1521.42334 197.132538 2308.577393 199.112061 4519.875488 203.14325 5734.095703 207.210938 6359.163574 208.214722 1599.604736 211.20549 5121.291992 213.162796 1561.102051 217.195145 26984.423828 218.198593 12713.216797 225.221619 9449.068359 226.224548 2247.223145 231.173264 2686.728516 235.204926 15601.464844 236.209198 7566.844238 240.150299 1512.241089 243.138351 14719.0 253.216461 6284.451172 254.220993 3035.68457 254.24736 29284.892578 255.174561 33592.316406 255.231308 80263.859375 256.177704 2268.584473 256.234497 24200.585938 258.16153 8232.71582 271.168579 6618.69043 271.202759 3154.906494 271.227234 37292.648438 271.325073 1388.427856 272.225555 39885.988281 272.258514 153798.65625 273.185028 129604.539062 273.222565 17058.490234 273.260651 28426.460938 274.186951 16255.822266 274.224091 2491.84375 274.274139 18930.255859 END IONS BEGIN IONS TITLE=CCMSLIB00016339874 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339874 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339874 SCANS=1469 76.039879 18415.650391 79.055458 7641.708984 81.066048 3311.339111 81.070404 69116.109375 82.07444 7054.316406 83.050194 2568.349121 83.086044 43668.4375 84.090248 2551.70752 85.065247 15372.295898 85.101669 50861.78125 86.105476 2822.136475 90.050163 93930.132812 90.05542 2131201.5 91.05352 10381.238281 91.058746 78506.742188 92.060013 2640.372559 93.070305 23285.339844 94.07386 1570.960693 95.049713 8817.660156 95.080307 6433.771973 95.085899 135865.140625 96.089279 12738.727539 97.066132 6791.734375 97.101456 29584.414062 98.105644 1405.065063 99.045006 1371.116211 99.080612 11073.419922 99.117935 1306.54541 104.070938 17979.154297 105.070053 20620.642578 105.511223 1210.716187 107.085831 25781.890625 108.089966 2246.510254 109.06601 8096.187988 109.10144 93220.226562 110.105865 8059.484375 111.081665 5891.467285 111.118187 6717.414551 113.097282 4611.334961 117.070694 2498.134521 119.085663 26585.875 120.089767 1663.559692 121.101402 23858.035156 122.105721 1568.398315 123.081734 6989.48584 123.116882 25396.349609 124.121376 1916.862061 125.096405 10008.842773 127.07637 2597.552246 127.104706 1514.977417 127.113159 8251.503906 127.615479 1406.522705 129.071213 2597.053467 131.085754 9274.725586 133.10112 25701.117188 135.081818 5118.124023 135.116852 28488.101562 136.12114 1711.945312 137.097382 7722.924316 137.133896 7464.057129 138.10083 1492.484619 139.113052 4551.34375 141.128723 1508.243896 142.095062 1266.060303 143.087265 5145.993652 145.101028 19329.625 147.116837 28078.076172 148.122116 2068.987793 149.097214 2796.159912 149.132553 10620.146484 151.113434 5098.158691 151.149689 1476.759521 153.09288 1382.926392 153.128647 4455.650879 155.086899 1419.601807 155.108566 2103.430664 157.102737 8818.024414 157.113892 1646.611938 159.082504 1453.040771 159.116669 43331.800781 161.097733 5304.868652 161.132309 17125.224609 163.113373 2869.40918 163.147751 13168.713867 165.128769 4357.770996 165.1651 4822.871582 166.169052 1732.506958 171.116409 8828.683594 173.096588 1698.591187 173.132187 18445.546875 174.138 1349.115112 175.11293 1868.411499 175.15033 8728.967773 177.128708 2294.768555 177.164963 2118.783691 181.160828 4851.90332 183.174118 32445.589844 184.180801 5753.22998 185.134918 10624.204102 187.150589 6948.079102 189.12912 1924.765259 189.163498 47016.867188 190.134705 1322.057983 190.169907 1350.989014 191.145065 1758.321167 191.181229 2111.3396 197.19104 1824.677124 199.150436 8274.166016 201.165482 2485.153076 203.145493 6690.290527 203.181564 1604.422607 211.150574 2044.721924 213.129593 1716.966309 213.163696 12474.192383 214.170578 1518.191162 215.145966 2410.240479 215.179276 30853.673828 217.160797 9860.114258 217.195374 12084.662109 218.201355 5377.763672 225.16478 1426.553955 227.145477 2319.183105 227.182114 1792.01062 229.195694 4016.395752 231.176819 2608.409668 231.212494 2322.751709 235.208054 5450.926758 236.211105 2261.363281 237.187103 2209.625488 253.197357 2302.533447 254.214386 2917.927734 255.141052 2885.459961 255.175308 2967.804199 255.211563 29591.505859 271.210327 8957.580078 271.246704 1356.735107 271.318542 20049.003906 272.176697 2823.895264 272.22641 43220.226562 272.262299 88459.328125 272.325928 5092.974609 273.152405 13792.290039 273.188965 18295.806641 273.225525 93586.085938 273.264526 17667.880859 274.15683 1795.909424 274.185242 4128.666016 274.225616 10740.713867 274.273163 12209.625 END IONS BEGIN IONS TITLE=CCMSLIB00016339875 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339875 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339875 SCANS=1470 75.986526 1001.875244 76.169342 1046.67395 79.055603 4331.87207 81.070488 17659.060547 82.074463 1522.397339 83.050415 1334.544922 83.086113 14633.990234 84.090126 1822.383789 85.066193 4683.141602 85.102592 25180.4375 86.041985 893.272766 88.076874 1208.722046 90.055428 307679.8125 91.054138 2309.209717 91.058846 11883.1875 92.059792 892.241943 93.071259 6453.225098 94.074265 1222.631348 95.050407 1622.782959 95.080582 1872.483032 95.08593 41087.46875 96.089821 2351.89502 97.065521 2578.664062 97.101639 13271.277344 99.075775 1456.945801 99.081848 4903.725098 105.07135 5362.115234 107.085846 8009.388672 108.09037 1073.419312 109.065811 2022.575317 109.101433 32553.050781 110.105698 3734.020264 111.08168 2293.843262 111.118492 3972.049561 113.097359 2053.781738 115.040375 1326.708862 117.07106 1535.623535 118.086609 19124.826172 119.087296 6463.067871 121.102692 6317.456055 123.016594 1128.206909 123.081306 2294.814941 123.1185 7833.896484 125.061172 1279.091431 125.097656 2108.178223 127.113213 1196.114014 133.101349 8972.450195 135.118576 5950.209961 137.097168 1449.170776 137.133728 1491.649658 139.112564 1409.622803 141.092316 1298.755005 143.087204 1329.675659 145.103012 5020.717773 147.082001 1245.912231 147.118729 4926.018555 149.097549 1600.548584 149.133575 1312.274292 150.103073 983.332336 151.11319 1016.62262 151.150803 1413.40332 155.145187 1264.256592 156.176743 1136.947144 157.090942 1192.723511 157.103485 4948.491211 159.118835 6254.62207 161.062042 965.184998 161.097885 1918.200317 161.134155 2245.81665 163.113083 1022.138489 165.129166 1638.761963 165.16568 1451.225342 171.104141 1417.706299 171.118393 1924.840942 173.097321 1132.77771 173.134735 4532.708008 175.150253 1336.129395 183.159576 2149.624512 183.174194 41028.207031 184.180817 6555.53418 185.134399 1543.062622 186.2229 1835.111572 187.113037 1261.740845 187.227097 4376.195801 197.133942 1681.325195 200.203384 1538.302612 203.145905 4735.26416 204.148956 1105.851318 207.051331 1315.099121 212.2005 15672.290039 212.22049 985.463684 213.130112 1096.566162 213.167007 1997.206421 213.206879 1539.802124 215.145966 1212.259277 217.198334 6423.405273 218.20256 1129.854736 225.113266 986.869141 227.145752 1667.642456 227.181686 1227.664917 230.143158 1500.110474 230.250839 4135.978027 231.141769 5371.365234 235.207138 3134.794678 235.308212 993.907104 237.188385 3998.601562 240.231857 15913.650391 241.239288 6076.428711 245.194092 1199.482788 251.078949 1665.72229 254.211258 74172.765625 254.249084 4596.955566 254.288345 10599.981445 255.141312 1622.567993 255.176132 2525.96167 255.215118 18542.734375 255.291748 1062.081909 271.172852 4439.337891 271.210602 2277.874268 271.24295 3989.077637 271.279877 6252.891602 271.31842 14883.726562 272.121735 1813.169556 272.175751 5112.861328 272.222382 22680.392578 272.265991 3335.196777 272.294495 35858.09375 273.153687 6828.131836 273.188965 17246.056641 273.22644 10568.234375 273.275848 1040.611694 273.297424 7048.496582 274.186676 2252.405273 274.273773 34320.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016339876 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339876 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339876 SCANS=1471 79.054695 2757.725586 81.04425 1064.980591 81.070412 65224.113281 82.073715 5728.330566 83.04966 1447.351807 83.067871 1142.5177 83.085999 54367.636719 84.089142 2756.419922 85.065224 8245.039062 85.101646 82386.585938 86.060539 1055.714233 86.096825 20872.515625 86.105034 7404.491211 89.629723 1236.778198 90.055374 1543542.0 91.052635 6251.382812 91.058571 53842.472656 92.059364 4894.411133 93.070236 6118.519531 95.049629 1561.158081 95.085869 159525.84375 96.089127 16382.069336 97.064934 1696.216187 97.101486 29120.84375 98.104683 1586.730103 99.080818 6213.390137 99.117126 2717.153564 100.076523 1520.626953 101.060165 2124.379395 105.07029 2286.200439 107.085976 5092.839844 109.064713 2245.742432 109.101379 112133.132812 110.104836 11788.507812 111.080658 1779.092041 111.116615 2462.157227 113.096428 1809.840576 113.132797 1181.548706 118.086357 164738.1875 119.09024 5063.913086 121.1017 10226.62207 122.104713 1268.589478 123.080246 1629.169312 123.116791 33926.144531 124.120316 2643.518555 131.085526 2451.831055 132.101822 14928.34082 133.10199 5202.649414 135.080902 1235.265381 135.116913 7643.36084 137.132507 5166.385254 141.127625 1450.775269 143.085953 1259.24646 145.101425 2056.5896 147.080963 1565.358276 147.116959 5886.15918 149.096039 1145.789551 149.132675 1519.130859 155.106735 1978.584351 155.142792 10545.998047 157.100555 2193.448486 159.116516 2282.204346 161.132553 2794.497314 163.111038 2030.43103 165.163315 15594.980469 166.167496 2212.02832 169.931732 1469.692627 171.117416 2022.92688 173.132004 2178.724365 175.111557 1718.467041 181.034988 2759.065674 183.174118 206228.421875 184.177612 31277.964844 187.112152 1615.535889 191.178238 1732.345093 193.194748 1303.033569 199.045471 2651.318359 199.112015 1252.879395 199.148071 1664.050781 200.200516 9392.186523 203.142487 13356.52832 207.050156 2572.80835 209.188614 1404.537354 211.204987 1576.157837 212.200562 72051.46875 213.127167 2542.537354 213.163071 1773.34375 213.203949 13513.333984 215.140839 1728.490845 217.195145 2003.198975 219.175156 1241.889893 225.060516 2237.233643 226.215607 11348.329102 227.220169 2908.494385 231.138 1949.564697 237.185303 2982.915527 240.231476 14995.991211 241.235504 6943.451172 245.188248 1450.473755 251.077026 2117.325928 254.211044 368647.71875 255.137634 2117.266602 255.172714 5744.112793 255.214554 83183.046875 256.217804 2874.277832 271.273773 2258.064697 271.317993 1406.151001 272.173706 3441.478027 272.221771 110449.015625 272.297791 11470.225586 273.150513 2067.750732 273.187744 18838.570312 273.224091 25955.550781 274.187897 2900.992432 274.273712 22844.681641 END IONS BEGIN IONS TITLE=CCMSLIB00016339877 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339877 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339877 SCANS=1472 75.695709 849.47052 81.070892 1996.420044 83.086578 1846.350952 85.102661 3832.530273 88.076813 990.96936 90.050079 3853.588379 90.055458 58538.761719 95.086067 8333.864258 97.066109 1123.605347 97.102318 1687.487305 101.652176 1004.115417 106.087776 1516.379395 109.102707 4348.143066 111.622208 877.683655 148.088257 1275.249023 148.787552 880.668152 150.104294 6042.411133 183.176712 1369.810181 190.100632 1195.599731 195.140106 1193.145142 203.145508 1278.046509 230.249634 986.861877 237.187439 1323.087402 255.177933 1189.894165 256.265778 1866.355347 271.170258 1037.237915 272.153076 1632.150024 272.264709 1437.770874 272.299042 5487.035645 273.094086 8354.84668 273.143982 1295.297729 273.189301 8157.855469 273.225433 7660.283691 274.229858 1333.625244 274.273743 52506.605469 END IONS BEGIN IONS TITLE=CCMSLIB00016339878 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339878 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339878 SCANS=1473 81.071213 5647.129883 83.086578 1700.828491 85.065742 912.573792 85.101921 6538.188965 88.076874 1419.036987 90.055466 108032.789062 91.059921 4060.524658 95.086113 11433.838867 97.102707 1378.166626 106.087715 1244.373901 107.050751 1064.921143 107.086945 1168.801147 107.711853 908.637451 109.101517 8721.317383 110.10527 884.977051 111.953934 851.646362 117.953262 853.548828 130.673447 831.099915 132.886627 1222.358032 133.066833 1060.708984 148.088013 1811.263916 150.104004 2014.655884 164.821213 917.669373 183.177277 5299.602539 199.150665 965.765686 202.653183 994.377075 203.146408 4443.47168 230.14183 1584.713989 254.117294 1120.241211 255.118469 1532.609253 255.179047 1364.721313 271.170624 1170.894775 271.322113 1264.184204 272.152069 1867.445679 272.179077 1116.155151 272.226166 1659.373535 272.264679 822.640808 272.29837 3809.635254 273.098938 14455.520508 273.154633 3479.628174 273.189178 13266.780273 273.226135 7293.892578 274.101074 1796.615723 274.27359 34589.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016339879 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339879 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339879 SCANS=1474 81.071121 2089.745361 83.086647 3660.798828 85.06591 1176.058472 85.102554 4482.915527 90.050301 4666.843262 90.055435 87223.28125 91.059486 2031.460083 93.071106 1010.96582 95.085915 10190.207031 96.089989 904.734314 99.469414 1047.29187 106.087227 1836.218384 107.08699 1039.081055 109.102753 6299.826172 113.302361 858.967773 123.118584 960.865723 133.103073 811.127319 140.139511 876.841125 150.104813 4003.126709 183.176743 3746.696289 203.145279 1235.783936 211.149109 1065.268555 227.146317 998.136963 229.835388 902.442993 230.142029 1393.699341 230.251541 1141.156006 231.148422 915.389893 255.176651 1507.118896 256.267548 1073.523926 271.173157 999.265015 272.151825 2679.098877 272.177979 1394.174683 272.264282 1458.564819 272.299377 4867.01416 273.098969 15077.380859 273.189789 8120.548828 273.225525 9384.982422 274.273743 45866.707031 END IONS BEGIN IONS TITLE=CCMSLIB00016339880 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339880 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339880 SCANS=1475 81.070976 1864.135254 83.086586 1760.884033 85.10231 3449.435547 88.076714 1758.550293 90.050476 3954.107666 90.055443 58891.390625 91.059792 3820.51709 95.086151 7145.597168 97.102219 1430.80542 107.086723 1784.727051 109.102722 5977.982422 119.087006 1323.623169 119.588821 827.667908 120.357697 851.730042 124.08876 1242.257935 135.118179 921.971741 147.940201 1034.9375 148.088638 970.587646 150.103409 2566.125732 160.614761 1019.270325 183.175705 1867.394165 187.445709 1015.595337 203.144379 1151.36377 215.117172 935.140076 227.179535 1761.173462 230.142273 1756.210205 233.081009 1408.878418 254.249237 1300.797607 256.266754 1466.41272 271.169373 1132.594482 271.207184 990.920959 271.322998 1204.404663 272.151245 1930.845215 272.265472 931.094971 272.299286 3600.955078 273.09906 11718.067383 273.144897 1027.238159 273.189056 6750.060547 273.225494 6923.9375 274.189484 1121.941772 274.219543 870.59375 274.273682 39332.375 END IONS BEGIN IONS TITLE=CCMSLIB00016339881 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339881 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339881 SCANS=1476 81.071152 5352.565918 83.086601 1420.416748 85.102402 3913.002197 88.076721 1715.456421 90.050041 4382.90332 90.055443 77647.492188 91.059402 1578.626221 93.07103 1082.161499 95.085854 8752.588867 96.118629 835.932678 96.216927 833.66394 97.065804 858.807617 97.102142 805.870911 106.087685 1393.982056 109.10157 7771.413086 111.816452 865.423584 121.10173 1023.611938 123.117607 1376.367554 136.09317 992.015625 148.087769 867.270996 150.104263 4809.853516 177.81456 899.498291 183.176407 4005.0271 203.145126 1622.287476 219.060699 1136.865356 230.143616 1658.915649 255.11792 1008.398254 256.265747 1621.795532 271.172394 1546.121216 272.152283 1413.944092 272.298767 4170.766602 272.693115 1052.449463 273.094299 11412.553711 273.146271 1776.581787 273.189911 9834.806641 273.225037 9469.84082 274.102661 954.228027 274.230255 1524.201294 274.273804 51109.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016339882 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339882 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339882 SCANS=1477 81.07103 5012.163086 83.086784 4071.823975 85.102486 6261.415527 90.050056 4595.221191 90.055473 114111.375 91.059731 4581.242676 95.085983 12994.220703 97.101921 1485.272339 107.086777 1184.389404 108.780731 875.875488 109.101341 8160.381836 121.102242 1394.379272 123.118141 1154.821411 150.103943 1746.500122 177.092987 924.663635 183.17659 5545.431152 199.134064 1075.599609 203.145218 1196.668579 217.127808 888.311584 223.695435 972.211426 224.543381 1048.258301 230.142853 1629.903931 271.317932 10060.499023 272.176971 1611.043091 272.29538 14225.224609 272.321686 2428.90332 273.098816 14042.679688 273.147461 2590.138916 273.18924 8749.637695 273.220673 8079.509277 273.258514 1099.092163 273.301514 2212.343506 274.273865 26558.642578 274.557098 1052.612427 279.681641 1165.837402 END IONS BEGIN IONS TITLE=CCMSLIB00016339883 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339883 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339883 SCANS=1478 76.040161 1823.057617 79.054825 19673.503906 81.070488 31412.992188 83.086258 5552.449707 85.06559 1402.244141 85.101685 8421.65918 90.055519 337517.1875 91.05513 1647.872925 93.070518 7861.001465 95.049461 2430.376465 95.086105 25579.066406 96.088593 1630.103638 97.065331 12354.351562 97.101463 4363.224609 98.06041 6124.209961 99.044334 1399.870117 105.033897 4145.003906 105.070602 2115.251221 106.0373 2328.927734 107.085846 9485.111328 109.101593 18618.152344 111.080994 11018.463867 119.085587 2484.485596 120.089523 1765.209717 121.101524 15392.304688 123.117172 16754.242188 125.060699 3334.764893 127.112198 2249.946533 133.101288 1992.811646 135.080826 2322.212158 135.116837 13834.186523 137.097015 1768.687012 141.116531 2957.69043 141.127441 42142.261719 145.101227 2621.357666 147.116119 1649.540405 149.096176 3028.655518 149.132751 3720.516113 159.117371 2873.05957 168.987122 1693.902222 172.120758 1833.330322 183.174347 4524.59082 191.179474 26305.164062 191.195084 2372.144043 198.136459 6618.757324 198.156754 1700.166748 201.164368 5012.34668 209.19014 35784.976562 212.152145 3443.484131 219.175079 7824.047852 226.167633 4481.213867 236.174377 1969.918823 237.184891 99856.21875 250.214981 1913.400024 254.162491 3442.798584 255.195465 103721.492188 272.141785 2506.607666 272.170593 17753.228516 272.201904 11084.827148 272.22757 1643.408081 272.294037 2380.40918 272.321106 2389.259033 END IONS BEGIN IONS TITLE=CCMSLIB00016339884 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339884 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339884 SCANS=1479 80.094193 789.003235 84.961037 3914.837402 85.102486 745.737 89.707039 835.465271 90.050514 1749.021362 90.055511 41747.910156 95.086769 2029.706299 150.103729 1756.702393 174.900192 892.822266 192.913803 4531.780273 210.923172 1803.440918 213.432983 912.175354 220.909027 1257.913818 248.903961 2058.633301 250.940399 3333.56543 266.912262 1563.442627 273.099274 1878.14917 273.170319 1665.969482 END IONS BEGIN IONS TITLE=CCMSLIB00016339885 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339885 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339885 SCANS=1480 85.101379 5235.419922 90.055046 141005.46875 95.085678 5220.132324 97.718422 1233.097046 109.101295 1862.117188 183.174973 2574.120605 186.162247 1593.832642 195.138046 2465.427002 254.248337 5073.289062 272.223419 1829.729492 272.294983 40466.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016339886 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339886 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339886 SCANS=1481 79.055336 1434.016479 80.917503 1005.784302 81.070427 13070.262695 83.08609 12504.757812 85.06591 2086.78125 85.101547 7097.959473 87.988289 1064.589844 90.047546 4456.492676 90.050232 6578.72998 90.055511 151901.484375 91.054832 2414.46167 91.059769 4973.269043 93.071327 4722.242676 95.050255 1446.002441 95.085968 26363.208984 96.090157 1893.054321 97.066162 1341.217407 97.101608 9178.022461 98.105316 1145.186523 99.081879 4847.611328 103.674194 825.40686 105.071243 4915.47168 106.074699 1326.716797 107.080666 1297.378174 107.08596 7979.084473 109.101555 18374.935547 110.105827 2013.697388 111.081329 1163.895264 111.118088 1781.535034 113.097198 2242.049316 118.087807 6558.454102 119.08638 2779.486328 121.066071 1515.881714 121.101784 7323.518066 122.7145 888.86676 123.081711 2289.698242 123.117043 8045.358887 125.097092 2290.48584 131.086929 1891.175171 133.10112 6913.686035 135.081421 1329.513916 135.118561 6716.051758 136.120621 1180.036743 137.097412 1414.078491 139.112488 1241.996094 139.283707 968.091492 143.08699 1271.67688 145.102341 2246.598633 147.118622 4743.666992 149.097549 1879.869873 149.134003 1500.694336 150.104218 1329.526001 151.112289 1420.187256 156.174759 17397.869141 157.102982 1477.421753 159.118454 2080.177734 161.097336 1732.424683 161.133896 2048.685303 163.15036 1943.910889 165.165985 1140.0448 169.698166 1041.289062 171.117935 2003.556763 173.13504 1182.490479 175.150024 1220.517944 181.036819 5122.05127 183.1745 17328.316406 184.179901 1791.320801 184.207336 1432.037842 187.14949 1630.734009 199.048157 4706.599121 199.151016 1724.79187 201.166534 1364.845947 203.14502 5818.63916 205.089951 1074.62854 207.052368 2207.116455 212.204147 5805.213379 213.129654 1097.250854 213.164429 1232.374756 215.182343 1349.858032 217.198364 6217.85498 218.199768 1389.833618 219.178116 1499.898926 225.062622 1622.938599 227.181046 1331.950928 230.251572 4052.804688 235.209106 3881.125244 236.211685 1833.672119 237.187714 3973.623047 240.23497 1533.326416 251.079147 1611.932495 253.197296 1688.978516 254.211624 37579.253906 254.252182 1689.374878 254.285858 1385.401489 255.139832 1465.569092 255.176636 3929.53418 255.21582 8002.072266 256.265503 1080.259399 271.172607 1963.242188 271.208282 1700.092773 272.17691 1845.720947 272.222778 8344.392578 272.251007 1504.565674 272.263672 4715.145996 272.294312 25546.425781 273.151276 5091.977539 273.189667 12499.520508 273.226227 9803.22168 273.269623 1058.18689 273.301727 6203.026367 274.273926 24678.142578 END IONS BEGIN IONS TITLE=CCMSLIB00016339887 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339887 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339887 SCANS=1482 78.295372 844.679932 81.071053 1880.683594 83.086563 1252.307983 85.06562 1452.252563 85.10244 5437.279785 88.076767 1808.471069 88.773048 792.2229 90.050339 2973.791504 90.055511 72752.617188 91.059578 3542.032715 95.086082 9747.59668 97.096626 794.151367 97.102417 1339.696045 106.087158 1586.735352 107.086525 957.828247 109.102478 5563.205566 121.102348 949.002319 123.08255 941.750183 123.117943 1227.108032 145.101593 931.662842 147.119614 1014.783447 150.103516 1408.50415 159.022263 889.113037 183.176788 3760.223145 272.12677 1550.36853 272.152161 1662.606445 272.265228 1071.702026 272.298615 3664.770752 273.093597 15236.685547 273.189758 6936.18457 273.225708 9487.492188 274.099548 3251.413818 274.273865 48653.605469 END IONS BEGIN IONS TITLE=CCMSLIB00016339888 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C9:0 (delta mass:140.12) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-4-5-6-7-8-9-10-14(17)16-13(15(18)19)11-12(2)3/h12-13H,4-11H2,1-3H3,(H,16,17)(H,18,19) INCHIAUX=MVONDBXVTDGURD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339888 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339888 SCANS=1483 79.054779 43602.023438 81.033623 2753.96167 81.07045 320498.0 82.073845 30160.037109 83.049423 7667.746094 83.08609 113421.828125 84.081192 2771.456787 84.089371 13543.876953 85.029259 2978.051514 85.065422 28511.560547 85.101677 15631.347656 86.096931 3769703.75 87.09417 14762.3125 87.100166 241060.890625 88.112839 3284.737305 89.059807 2519.818359 91.054588 36850.527344 93.070366 68644.273438 94.073448 3718.493164 95.049309 8642.1875 95.085953 253376.328125 96.089264 36762.464844 97.065224 45685.082031 97.10157 129600.507812 98.104935 22877.513672 99.08091 35776.085938 100.039734 4267.526367 100.076027 10880.803711 100.112335 18041.789062 102.055412 3888.750244 102.128433 2723.582764 103.039421 3162.558594 105.070175 83419.601562 106.073769 5043.615723 107.049805 3037.910156 107.085762 97019.992188 108.08905 4183.486816 109.065147 9317.543945 109.101456 147155.796875 110.104767 24185.457031 111.043945 2297.722412 111.080544 24590.140625 111.117111 65259.800781 112.120407 13865.241211 113.096184 12474.455078 114.091545 3617.179688 114.128265 4194.966797 117.07019 18722.787109 117.10183 2784.441895 118.086578 37947.765625 119.085503 43045.597656 120.081024 2768.945068 120.08931 3951.194092 121.065018 16923.060547 121.101288 97557.773438 121.110161 3166.076172 122.104599 4702.788086 123.080788 13111.644531 123.116974 151837.890625 124.120399 29104.257812 125.096092 35656.0 125.132782 5349.459473 127.076027 3249.304932 127.111404 4594.537598 128.143158 30368.671875 129.069458 19589.277344 129.146454 2776.39502 130.050095 10263.787109 131.085434 28402.960938 131.117828 8759.467773 132.101913 2969139.5 133.065002 4878.117676 133.105728 217408.84375 134.105225 17810.925781 135.080322 19904.882812 135.116714 43406.207031 136.120163 4416.435059 137.095932 16321.589844 137.132553 52123.234375 138.100601 3070.664795 138.136154 5268.814453 139.111496 15465.769531 141.069763 2472.641357 141.127274 226006.90625 142.130844 22595.699219 142.15918 14986.189453 143.085602 17047.886719 143.106094 2731.540039 145.100922 35592.519531 146.117996 8216.400391 147.080536 14746.477539 147.116516 23431.496094 148.06076 3143.149658 148.120071 3160.215576 149.096039 3355.974609 149.132584 10241.864258 151.112213 17966.351562 151.148087 13002.196289 152.105789 2865.162598 153.090927 12955.182617 153.127274 11571.34375 155.085693 2914.722412 156.137802 4949.54248 157.064667 5150.088379 157.101212 24739.222656 158.059296 2819.72168 159.08046 9389.678711 159.117035 21182.943359 161.095657 23780.070312 161.132263 24914.986328 162.135925 4727.950195 163.074387 3338.25293 163.111694 10090.025391 163.147949 176296.34375 164.1521 8656.019531 165.091293 2567.984619 165.127365 14089.992188 169.101181 5086.672852 169.122589 4519.272949 171.079529 3084.105957 171.102203 7735.907227 171.116699 22899.267578 173.096329 9455.855469 173.118088 2556.949463 173.132675 10431.005859 174.149536 16864.453125 175.111832 23077.341797 175.148621 11887.333008 177.126968 3264.282959 177.163849 2419.203857 179.106445 5083.417969 179.14299 4541.555176 180.102234 3057.364014 181.158417 66667.460938 183.115814 3844.090332 184.205826 2772.086914 185.095703 3335.612549 185.13295 10042.282227 186.221222 19444.953125 187.111557 3107.438721 187.131165 2729.650879 187.147903 3008.236816 187.225082 34029.78125 188.165344 2599.931885 188.228989 3263.900146 189.111557 4623.174805 189.127319 11633.268555 189.163315 4815.775879 191.17981 3955.990234 193.195129 43108.335938 194.198914 16958.5625 195.116821 4297.586426 197.117462 4233.799805 199.111313 4717.32373 199.149902 6819.227539 199.169434 15444.27832 201.126511 2592.498779 201.195221 2709.181641 203.106796 3290.790527 210.222656 2628.518555 211.148102 4352.241699 211.205536 69098.007812 212.209656 23658.992188 213.127838 4257.413086 213.163757 14535.323242 217.121841 2083.035156 217.194626 37192.679688 218.197693 18252.220703 226.180145 13030.34082 226.216385 154712.515625 227.127258 4670.98584 227.179855 17267.275391 227.219269 31673.373047 227.921661 4062.205322 228.131592 2706.51001 228.175079 4711.754883 231.138779 3009.151611 235.205017 19750.75 236.208664 12571.926758 237.163696 5301.649414 244.227219 9059.209961 245.189667 72765.15625 245.229996 2568.401123 246.191238 3974.636475 253.213425 2879.085693 254.175415 4099.134277 254.211563 31829.724609 254.247772 4516.521973 255.173676 23786.423828 255.195587 15927.880859 256.170471 8376.017578 271.154266 10271.462891 271.318634 642004.6875 272.160431 13884.388672 272.22345 53453.617188 272.321899 149118.734375 273.184753 149971.078125 273.221252 43131.03125 273.325714 11963.209961 274.181305 34365.949219 274.273529 40199.5 END IONS BEGIN IONS TITLE=CCMSLIB00016339889 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339889 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339889 SCANS=1484 75.391106 819.695679 84.960983 5513.451172 85.10228 929.384521 87.045349 865.501648 89.144638 804.26001 90.050148 2210.781006 90.055481 66856.539062 90.977921 971.307983 91.059204 1071.713623 93.444695 851.373962 95.086823 4249.378906 99.358162 954.558289 99.737488 872.491333 109.102211 959.973267 169.296234 1055.318604 192.913483 3576.488037 210.92395 2096.250488 220.908875 1402.756714 232.928955 1788.907959 238.918488 1079.378662 248.903152 1746.318848 266.914612 1833.734619 273.098022 3578.658936 273.169739 1064.83374 END IONS BEGIN IONS TITLE=CCMSLIB00016339890 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339890 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339890 SCANS=1485 77.10054 751.827698 79.445045 879.437805 84.961014 3607.071533 87.045105 1388.43396 90.050446 4101.40625 90.055435 70647.453125 95.086517 3013.881592 96.583481 964.939758 101.751358 907.947327 102.971573 892.989258 109.10231 1732.858154 150.104538 3920.641113 161.01297 953.562805 176.940918 1178.446777 192.913589 4742.471191 201.520004 1052.725708 210.923462 1658.657959 230.142883 1224.980591 232.92981 1462.599121 248.903549 4276.479004 250.94043 1764.447388 256.382141 1059.597656 273.099396 5679.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016339891 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339891 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339891 SCANS=1486 79.669121 917.633728 81.07048 14654.680664 83.08609 11161.410156 85.101692 21334.652344 90.055458 871680.0 91.053123 2958.533203 91.058647 32844.738281 92.059723 1054.348511 95.085945 38276.230469 96.089104 2440.549805 97.065033 5755.189941 97.101624 4855.459961 100.669762 991.264343 101.469299 1102.430054 104.11528 1047.096802 107.085945 1865.284546 109.101364 24024.689453 110.071671 1713.751587 110.104866 1474.711304 111.080406 2078.425293 111.116768 1197.872803 112.08667 1256.797852 121.065254 919.319031 121.101616 1426.796875 123.117165 7980.554199 130.077866 961.780762 133.101532 1336.422607 135.08078 1283.930786 135.11702 998.151855 136.086914 1803.829224 145.100967 1892.290771 149.095871 1867.787598 149.132721 1139.848633 150.102661 6886.366699 151.096695 1079.583862 161.133286 948.911316 163.110535 1446.341553 163.148621 1502.251709 177.163727 1209.975586 183.17424 17301.5 184.177628 1255.043823 185.13327 969.635864 190.108109 1678.33374 201.163818 7852.650879 203.143723 2039.282715 210.01561 1185.28479 212.235504 1100.222412 217.160172 1446.335938 230.247925 6366.630371 254.211212 1398.294312 271.206604 4555.723633 271.24295 4713.94873 271.28302 1215.945435 272.157318 6728.249512 272.222961 20305.560547 272.250488 2574.846191 273.093353 4020.211914 273.16153 3174.450439 273.221222 109043.0 273.969177 1122.25293 274.172333 3757.607178 274.224365 16021.763672 274.273041 1796.665283 END IONS BEGIN IONS TITLE=CCMSLIB00016339892 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339892 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339892 SCANS=1487 83.404633 904.045105 84.960999 3921.253174 87.045341 848.992615 90.050491 3076.414795 90.055504 53221.074219 91.059601 1259.676636 95.086479 3188.933105 115.818398 979.068909 150.10434 3280.55957 151.674973 872.696472 174.901917 1106.002197 192.098862 984.902161 192.913879 3956.199219 195.141235 1016.209595 200.794098 897.767578 210.922821 2375.790283 220.908661 1384.422852 232.930359 1747.009399 248.904144 3664.85791 250.940475 1476.719238 256.646362 935.324585 266.914124 1643.619385 272.154633 3308.05957 273.097565 1398.301514 END IONS BEGIN IONS TITLE=CCMSLIB00016339893 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339893 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339893 SCANS=1488 81.07103 3981.408936 83.086624 1580.079102 83.180649 817.040161 85.10228 3804.470215 88.076721 1829.66748 90.050407 4348.671387 90.055412 79074.8125 91.059593 3302.561279 94.053482 888.053101 95.085892 7679.342773 105.07122 1156.140381 106.087502 1476.133545 107.086952 1004.285522 109.101509 6308.07666 109.284439 912.804626 121.066437 1106.265991 132.366791 923.330505 150.104065 2002.342529 158.638779 885.63324 183.175919 2634.663574 230.142105 1124.890137 238.451111 960.218567 256.266998 1636.877197 271.170227 1778.292114 271.320801 1050.054199 272.126923 1531.109009 272.2995 3778.30127 273.098724 15473.773438 273.143341 1953.060791 273.189606 6691.907715 273.225769 7851.844727 273.255859 884.354858 274.09964 2735.007568 274.273682 44578.003906 END IONS BEGIN IONS TITLE=CCMSLIB00016339894 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339894 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339894 SCANS=1489 81.070129 2638.02417 85.101257 8199.018555 90.055008 268277.59375 95.085678 12345.446289 108.588104 1343.447754 109.100998 7464.134766 123.116653 1622.222656 139.448334 1365.529175 183.174683 2751.434326 254.24826 2834.25 255.829956 1589.700928 272.222168 6176.277832 272.264038 2817.394287 272.294647 36784.714844 272.323303 2482.33252 280.80423 1291.532593 END IONS BEGIN IONS TITLE=CCMSLIB00016339895 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339895 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339895 SCANS=1490 81.069756 1884.287476 83.085754 1718.081421 85.10141 7505.857422 90.055077 239401.984375 95.085617 10036.158203 97.101288 1979.696167 109.101234 6904.696777 132.838898 1358.468384 205.685745 1393.303223 254.246048 2108.683105 272.22171 2288.213135 272.294922 35106.042969 END IONS BEGIN IONS TITLE=CCMSLIB00016339896 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339896 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339896 SCANS=1491 84.960625 2682.741455 87.044968 1277.914795 88.97155 836.169678 89.17485 844.742676 90.050331 3118.035889 90.055428 53668.050781 91.05941 1319.447266 95.086868 852.177002 95.681328 975.993286 96.410477 824.88147 107.25489 919.876953 109.102806 975.342163 148.815201 842.807617 150.104218 1651.873413 192.911957 2398.639404 204.937164 1018.676208 210.923538 2027.997437 220.908081 1212.954102 232.930054 3379.880859 248.90387 1662.030518 250.94101 913.597412 266.913788 1803.015381 271.705048 971.854004 272.150543 979.97345 273.097748 1520.61792 273.168274 1120.404785 END IONS BEGIN IONS TITLE=CCMSLIB00016339897 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339897 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339897 SCANS=1492 81.070885 1576.513306 83.086548 1442.975952 85.1026 1022.531555 88.076881 1589.510864 90.055473 40542.269531 91.059502 1500.64502 95.085854 6418.408691 97.066154 1448.145142 106.087402 1569.460449 109.06636 1186.801758 109.102791 4417.522949 110.105888 1101.272217 121.541626 828.751404 124.087997 948.240967 150.103317 2792.939209 163.113327 1094.62207 164.806656 976.723755 183.176773 1474.814209 188.781326 958.311279 203.145554 1242.542969 256.266357 4388.070312 271.208099 974.769714 272.125763 1111.122559 272.152679 2102.555664 272.298828 3977.952881 273.098938 6577.242188 273.145782 1037.185181 273.18924 6548.692383 273.225891 6475.319824 274.228607 1600.508301 274.273651 49646.902344 END IONS BEGIN IONS TITLE=CCMSLIB00016339898 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339898 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339898 SCANS=1493 81.070969 3493.147217 81.616081 791.815613 83.086769 1788.58728 85.102509 5863.646484 90.050232 5957.908203 90.055481 121535.445312 91.059258 2158.134766 95.085968 13468.53418 96.090584 977.536194 97.102142 3265.064209 106.087135 1618.341553 109.101578 8926.555664 123.117859 1500.6427 131.086502 1152.875732 135.11792 1162.770386 136.093628 915.745728 138.742859 859.429016 145.866928 785.435974 150.10408 2132.211426 183.177032 5534.111816 199.135101 1006.829956 203.145721 4207.898438 213.167465 1190.164307 217.125122 872.919128 222.919769 902.329041 230.141907 1287.627563 233.079834 1133.609985 271.172516 1643.697754 271.20752 1059.24939 271.318268 7293.208008 272.151917 2690.183838 272.266876 1233.81311 272.299316 4775.813477 273.093506 14813.216797 273.145508 1763.886719 273.188507 8598.5 273.221008 8666.089844 274.098572 1734.373047 274.228302 1389.578247 274.273712 30934.181641 END IONS BEGIN IONS TITLE=CCMSLIB00016339899 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339899 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339899 SCANS=1494 84.961143 5122.229004 87.045052 1237.542847 90.050392 3756.636719 90.055428 67612.359375 90.978012 1075.012939 91.059319 2521.23999 95.086815 2260.240479 99.471573 813.399902 100.516548 896.920776 106.373161 895.272461 109.102371 1486.684204 139.063034 942.905212 150.103577 1245.071289 178.474747 907.210815 179.356033 762.458496 182.023483 858.130432 192.913559 5732.255371 210.906464 905.3703 210.924118 3669.642822 220.908157 1636.724365 232.930542 1966.68457 238.919434 1381.700317 248.904907 4211.553711 257.907776 946.483276 266.914581 1849.426147 273.099365 1452.504028 END IONS BEGIN IONS TITLE=CCMSLIB00016339900 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339900 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339900 SCANS=1495 84.960976 3829.098877 85.102631 1470.796509 90.050323 2479.797363 90.055481 49561.539062 91.059418 1687.963989 95.086754 1421.585449 118.395042 958.269409 150.104416 1336.59314 174.901245 1058.604736 192.913925 4264.422363 210.923706 1947.134399 222.945007 920.672241 232.93042 1311.889526 248.903183 2053.783203 250.939636 1285.96521 266.914032 1584.483398 272.156677 1470.280396 272.227539 983.617188 273.16925 1993.03064 END IONS BEGIN IONS TITLE=CCMSLIB00016339901 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339901 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339901 SCANS=1496 84.96067 2694.200684 85.102417 908.863281 90.050423 3397.797119 90.055412 52960.539062 90.978073 1108.204346 91.059372 1059.689209 95.086975 1377.787231 96.381767 801.919556 150.10498 1289.273438 162.756195 958.732971 163.195526 824.602234 163.99614 835.209106 187.834305 780.199463 192.913239 5297.07666 210.923569 1681.202271 232.930817 1316.900146 238.918472 1184.810181 248.903229 2044.292114 250.940659 1860.494507 273.096222 2514.260254 273.169067 1558.415283 273.223938 1001.081421 END IONS BEGIN IONS TITLE=CCMSLIB00016339902 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339902 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339902 SCANS=1497 81.604614 925.290955 84.961037 3979.054932 85.102165 1203.785156 90.050362 2857.0896 90.055458 53572.125 90.977676 1530.037598 91.059616 1725.107178 93.215729 771.213562 93.926582 886.115234 95.086594 926.021606 109.101967 930.967346 109.70546 823.066589 150.103882 1716.324829 192.912796 4453.941895 210.924133 3380.247559 230.1427 1316.673706 232.930344 2885.893555 238.918365 1096.359009 248.878769 891.916077 248.901947 2890.472656 266.913452 1605.843506 273.095764 2574.970947 END IONS BEGIN IONS TITLE=CCMSLIB00016339903 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339903 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339903 SCANS=1498 80.048447 800.790527 84.956116 945.114868 84.960632 2751.080078 87.045052 890.340576 89.380402 921.881531 90.055496 31099.583984 95.086983 1094.777222 97.085777 867.878662 101.125595 776.468018 113.837189 803.905579 131.996063 974.431641 150.104004 1237.375366 180.889023 1056.745483 192.913101 3894.668945 220.90863 1088.761597 232.930725 1721.213501 238.919144 1711.77478 248.902039 2906.871338 250.943085 1647.483521 266.915894 3549.818604 273.098389 1902.962036 END IONS BEGIN IONS TITLE=CCMSLIB00016339904 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339904 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339904 SCANS=1499 78.715805 802.547729 81.071129 4325.63916 83.086571 3405.738037 85.065895 979.912659 85.10247 5227.672363 87.283394 820.133789 90.050163 5966.209961 90.055428 107210.28125 91.059738 3943.21167 91.30761 850.700562 95.08606 11073.629883 97.102638 1024.836182 106.087631 1093.760376 109.101402 7986.758301 123.117645 1049.81665 147.11792 996.040405 150.104279 1767.219238 183.177032 4520.423828 183.442963 1045.214478 203.145523 4174.983887 232.171036 1171.200562 233.079285 1302.561157 254.252655 1061.308105 256.264526 1246.105713 271.171021 1123.218384 272.268066 1775.091919 272.299011 4280.649902 273.098755 16093.295898 273.150146 3405.379883 273.190155 8428.46582 273.225586 7665.531738 274.273712 32496.677734 END IONS BEGIN IONS TITLE=CCMSLIB00016339905 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339905 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339905 SCANS=1500 80.945808 1062.231079 81.070473 31901.394531 82.073776 1191.568604 83.081673 1845.383911 83.086105 27997.830078 83.650658 1142.48877 84.089218 1158.466675 85.065109 1629.2146 85.101662 57718.027344 86.105042 2655.649414 90.055435 2490205.0 91.052628 12015.387695 91.058617 93281.828125 92.059669 5151.399414 93.070335 1597.192017 95.085938 99299.835938 96.089104 8389.168945 97.065132 2516.121338 97.101471 14947.297852 99.117065 1581.739746 107.086098 1911.457764 109.101433 61525.757812 110.071396 2421.299316 110.104774 6733.28418 111.080368 6579.977539 121.10125 1353.065674 123.080971 2229.323975 123.116966 16504.916016 133.101303 1562.767212 135.080292 1883.790039 135.116409 1600.061279 136.087631 1405.750854 137.0811 1343.579956 145.100906 1426.734009 147.116714 1364.591797 149.096375 2560.678955 150.102432 6795.682129 159.117035 1326.254272 163.111176 1387.030273 165.163635 6943.419922 173.132462 1291.807251 175.147476 1812.355591 183.174286 46503.832031 184.17807 6475.43457 189.163086 1546.554688 190.10849 1453.296997 199.14827 1794.074707 201.162994 10664.241211 203.142181 2753.969482 215.175964 1270.317261 230.247894 8939.00293 231.251038 1763.883667 240.231964 1499.936768 254.21048 4986.661621 254.247299 1486.242065 255.211105 2606.644775 271.204346 2412.776367 271.244537 7413.711914 272.155121 9535.501953 272.222076 58360.675781 272.255219 5681.233887 273.221344 159079.46875 274.141907 1395.402466 274.171143 5760.233887 274.225189 18977.357422 274.271637 2103.367676 288.860596 1238.529297 END IONS BEGIN IONS TITLE=CCMSLIB00016339906 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339906 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339906 SCANS=1501 76.040039 14414.731445 79.035217 1328.390015 79.05484 12366.617188 81.07048 76470.015625 82.074471 6480.183105 83.050217 2596.266602 83.08606 55679.300781 84.090141 5990.408203 85.065247 15244.292969 85.1017 76140.8125 86.105759 5225.48584 89.060669 1876.34436 90.055443 2880331.75 91.047592 2193.966553 91.053444 16718.529297 91.058685 112678.757812 92.0597 9237.602539 93.070282 12941.629883 95.050278 1386.739136 95.080429 7587.895508 95.085922 151581.0 96.089233 13675.029297 97.059425 3481.7146 97.06517 66033.5625 97.101517 33130.046875 98.069527 6533.424805 98.105827 1684.027954 99.045052 1568.673096 99.081833 7926.555664 100.084549 1777.197021 101.060898 5884.311035 105.07135 5336.48584 107.08606 16686.519531 109.065849 2387.308105 109.094681 6235.751953 109.101448 106671.820312 110.104897 10894.994141 111.04483 1594.157471 111.080643 8765.248047 111.118279 5869.241699 113.097549 4971.141602 114.09227 1986.696411 115.040192 2143.3125 115.07663 2973.606201 117.071037 2412.472656 118.087158 2909.675781 119.085899 9990.628906 121.101387 20645.603516 122.105827 1783.509521 123.081154 2093.378418 123.116852 37575.101562 124.121162 4948.292969 125.097382 7153.72998 127.07608 2071.238525 127.113228 6705.240723 128.116333 2021.529541 131.07724 1342.261963 131.087097 6625.855957 132.617767 1270.699585 133.065796 1683.301636 133.102798 9096.599609 135.081421 2717.466064 135.116898 16824.546875 137.097656 9043.432617 137.133621 5176.635742 139.075912 1677.016235 139.113388 5173.607422 141.091568 2181.816895 141.127258 43444.632812 142.132294 6213.78125 143.087189 7319.791992 144.090256 1289.954346 145.065765 2524.157715 145.101471 10447.397461 147.082123 1871.820679 147.116623 13013.764648 149.097855 2425.174561 149.134216 8095.986328 150.104385 1778.883667 151.150085 1746.509277 153.129272 7675.60498 155.107925 2056.278076 156.11171 1610.045532 157.08876 1253.606445 157.103012 5854.473145 159.08194 2323.04541 159.118378 7232.234375 161.097397 2634.835205 161.134369 2752.848145 162.136749 1988.890747 163.136002 2347.15332 163.149963 10228.485352 165.165848 4866.928711 169.102966 1414.931274 171.118729 6463.365234 173.132233 8808.967773 175.016891 1617.776733 175.113846 2714.618896 175.150604 5295.154297 177.165298 1581.567993 181.160324 4336.979492 183.174225 48431.894531 184.17984 7776.068359 185.134781 6882.368164 187.113541 2290.891602 187.148956 1499.760132 189.091843 1850.35498 189.164871 3815.842285 191.181854 5470.57959 199.113937 2373.268311 199.150513 6924.54541 201.13031 1568.436401 201.166336 4907.275879 203.145325 2907.786377 209.191895 2222.940674 211.150009 2175.93042 211.207352 1891.733643 213.129456 2068.923096 213.166107 3118.62793 213.187363 1460.853271 215.182068 7141.762207 217.126373 1648.268433 217.144897 2847.669189 217.195694 1921.660278 219.17778 2384.883057 219.213455 4955.534668 221.191986 1545.358398 227.145187 2060.267822 227.18335 5077.5 230.162521 1334.485596 237.184875 24687.425781 237.224792 4397.479492 238.191895 4783.836914 253.160629 1473.643799 254.213303 9445.550781 255.142395 1539.510498 255.153549 1975.727295 255.176224 8006.854492 255.196884 5638.649902 255.215591 6952.206055 271.169586 3043.890381 271.212433 8972.490234 271.317993 14691.405273 272.174683 6197.397461 272.222809 57293.570312 272.257721 3597.202881 272.326477 1452.12439 273.097107 1786.985107 273.150085 17527.382812 273.18869 20847.232422 273.22644 30693.847656 274.157562 1444.041992 274.189514 4693.859375 274.228271 2854.383545 274.273285 22382.068359 END IONS BEGIN IONS TITLE=CCMSLIB00016339907 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339907 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339907 SCANS=1502 81.070847 2181.267578 83.086311 2705.330322 85.102654 4945.133789 87.355072 923.255981 88.076775 1584.565063 90.050148 2955.148926 90.055481 82072.75 91.059464 2236.10376 95.085953 8671.84668 97.102295 1321.63208 107.086609 955.525818 109.101494 8635.858398 123.118126 1304.459473 129.926575 1005.930359 135.118027 1457.352905 135.589157 897.572693 143.316559 1014.311707 146.642014 982.064087 147.774155 833.657959 148.505737 934.371338 149.133759 1035.361694 150.103943 1442.181519 179.557587 1069.678833 183.176453 4903.393066 203.144577 1924.758301 213.130386 1153.550293 230.140945 1389.449341 255.178543 1573.185059 255.213348 932.924683 256.266632 1880.731445 271.170837 1622.478271 271.321991 1029.260498 272.153961 4126.034668 272.233948 1149.824585 272.262604 4007.670654 272.298889 3781.236816 273.094177 16215.21875 273.145264 1440.606323 273.193451 8823.814453 273.225311 8549.243164 274.100739 2142.102539 274.192291 1162.668579 274.273987 42051.347656 END IONS BEGIN IONS TITLE=CCMSLIB00016339908 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339908 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339908 SCANS=1503 81.070938 3325.141357 83.086708 3153.960693 85.102554 5222.09082 90.050171 4166.250977 90.055511 97845.648438 90.195137 874.266479 91.059418 2160.02832 95.085854 9703.353516 96.090172 972.665771 97.10247 1402.178101 109.102638 6380.98584 121.102875 1238.52832 123.118362 1456.412964 134.559479 913.532227 150.104126 3827.769287 153.091171 872.879517 156.878448 1210.780884 183.176849 4074.817139 203.14592 4468.702148 215.109177 906.564758 238.144562 1062.931396 238.451492 1564.862793 256.265289 1023.851013 271.321869 1130.899048 272.152252 2505.379395 272.298584 3991.228516 273.098419 12085.944336 273.152588 3686.300537 273.189178 8621.017578 273.225067 7655.060059 274.100281 1602.213501 274.273834 38473.457031 275.256104 1060.589722 END IONS BEGIN IONS TITLE=CCMSLIB00016339909 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339909 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339909 SCANS=1504 84.961014 4751.741699 87.044998 950.332214 90.050385 1911.615967 90.055405 34135.675781 90.977943 1029.582031 95.086708 1361.701782 107.488052 870.14502 109.102135 1068.094971 174.901749 1199.087524 178.88089 1056.599121 192.913391 5836.963867 210.92334 3552.110352 211.925537 1183.722046 220.908752 1045.352051 232.931107 1812.637451 238.917892 1124.19165 248.903763 2002.834351 266.796661 925.591309 266.914032 2052.62085 272.155182 1440.389282 273.097992 1330.41687 END IONS BEGIN IONS TITLE=CCMSLIB00016339910 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339910 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339910 SCANS=1505 55.054691 2252.520264 57.070354 54515.773438 58.009922 862.766235 58.073849 1738.748657 60.59565 844.012634 62.060463 4196.036621 62.990002 1142.704834 67.054489 4883.260742 69.070221 9815.974609 71.085777 11282.402344 77.005791 4734.362305 81.069931 9885.543945 83.085686 9832.104492 85.101028 8354.420898 90.055016 150246.4375 91.021523 1013.437317 91.058632 2357.979248 93.069695 1735.026367 95.085503 15239.641602 96.088707 1319.604736 97.029182 1047.49939 97.064903 1118.7854 97.101242 6465.38916 107.085579 1872.543823 109.101341 12578.763672 110.10466 1715.690796 111.116692 2471.977783 121.101219 2039.63147 122.105148 1643.683228 123.116966 7261.32373 124.119995 1714.901611 125.096107 4910.89209 125.385902 1020.820862 126.099297 2520.49707 137.132614 2286.68042 139.111664 1629.590332 143.6875 1000.19751 151.14801 1210.249146 190.216949 1262.494507 195.137589 5505.655762 231.124222 1073.113403 253.206451 1774.503052 254.247849 2301.227783 255.134171 1262.18335 255.195358 17674.701172 256.197754 1296.869995 271.209595 50268.464844 272.149597 10052.25293 272.214325 23354.878906 272.262299 2267.034668 272.29422 38454.644531 273.13385 1846.827271 END IONS BEGIN IONS TITLE=CCMSLIB00016339911 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339911 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339911 SCANS=1506 78.600327 1453.283447 81.069977 20501.429688 83.085564 120172.765625 85.101196 32353.830078 90.054893 764994.25 93.070351 1431.145264 95.085434 38102.640625 96.088692 2194.083008 97.101089 128530.085938 99.116814 2725.393311 109.101074 22436.324219 111.11673 66440.84375 123.116737 5697.475586 125.132347 26113.894531 136.120026 1891.570679 139.1483 7864.998047 165.163986 1973.402466 183.173767 12375.667969 195.137497 3362.118408 213.221039 28257.992188 218.199341 1833.144531 218.455811 1502.929321 226.904434 1498.48877 254.247208 3117.953125 255.159332 1891.548218 272.221985 21183.054688 272.29425 3660.228516 272.321198 20533.044922 285.496063 1626.022095 END IONS BEGIN IONS TITLE=CCMSLIB00016339912 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339912 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339912 SCANS=1507 81.070946 1089.140869 82.458595 963.966248 84.960991 4182.896973 90.050331 1356.639404 90.055527 40029.324219 90.977837 1515.39856 91.059105 1005.276794 95.086624 1607.519531 102.891472 796.985168 109.102333 1032.504883 113.125626 911.340393 150.103577 1205.916016 192.9133 4269.284668 197.926987 882.608093 205.523285 1041.335449 210.924057 1772.197266 232.930435 1227.080322 238.918716 1373.198242 248.904373 1576.94397 266.915192 1681.446045 273.097107 1798.460449 END IONS BEGIN IONS TITLE=CCMSLIB00016339913 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339913 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339913 SCANS=1508 78.511154 738.559021 84.960907 3400.376709 86.62384 760.078857 87.044624 831.005859 90.050507 2283.210693 90.055489 43724.253906 91.059509 980.909058 95.086571 1270.312134 139.594604 804.019653 150.104492 1683.580444 155.894363 884.639954 183.314377 1046.714722 192.912018 2103.936768 210.923813 1813.087891 220.908905 1192.866821 238.919907 1152.892456 248.905014 4225.077637 250.941879 1148.555664 266.914124 1360.994995 273.096283 2481.349609 273.225403 1400.402344 END IONS BEGIN IONS TITLE=CCMSLIB00016339914 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339914 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339914 SCANS=1509 84.960976 1841.607788 85.102707 987.141357 90.050514 2218.989502 90.055504 40960.886719 90.97789 1062.907227 91.059624 1409.146118 95.086861 1940.112305 109.102501 1227.552979 145.893372 869.261414 150.104279 1825.894409 163.174606 1107.62793 186.752136 878.781799 192.913788 856.298706 204.960999 1181.87915 210.924225 1665.861694 228.197525 2216.422119 238.919678 1149.069092 266.915527 4347.952637 273.099487 4261.498535 273.226044 4347.92334 END IONS BEGIN IONS TITLE=CCMSLIB00016339915 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339915 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339915 SCANS=1510 77.814613 1223.047485 79.417122 1356.691772 81.070099 8896.082031 82.445457 1167.908691 83.085686 5760.702148 85.101158 12102.429688 89.701302 1353.428955 90.055023 510189.96875 92.009193 1347.881836 95.085556 24256.039062 109.101112 13729.654297 119.055016 1337.163208 127.592453 1385.589966 130.443085 1351.366211 157.016327 1531.00708 160.075897 6405.813965 183.174667 9512.292969 188.071533 5770.884766 190.353531 1401.876221 227.146271 1909.501953 272.164673 135262.5 272.209717 8474.573242 276.245056 1591.777588 END IONS BEGIN IONS TITLE=CCMSLIB00016339916 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339916 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339916 SCANS=1511 76.0625 1265.504395 81.070015 2169.618652 85.101379 5305.540039 90.055008 175158.328125 95.085579 7468.73584 103.73877 1257.5979 109.101181 2412.874268 125.807404 1219.554077 127.611 1321.808594 159.340515 1320.331543 229.277115 1382.748657 254.247116 3027.777832 272.221588 1600.671143 272.263336 2785.365234 272.294464 48104.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016339917 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339917 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339917 SCANS=1512 84.960968 3600.828369 85.102402 738.649597 87.045349 1445.264526 90.050316 2993.318848 90.05542 52691.558594 95.086388 1248.713623 107.461563 791.660583 112.930267 907.578064 150.103851 1429.269409 181.645859 1042.849121 192.913757 4569.108887 210.923462 2109.483887 220.907883 1710.720825 232.929871 3433.290283 248.903687 1832.895874 266.913574 2852.335449 272.152863 2422.266602 273.09848 3399.160645 285.341217 941.050293 END IONS BEGIN IONS TITLE=CCMSLIB00016339918 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339918 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339918 SCANS=1513 81.070976 1142.857422 83.086746 812.37561 84.96096 4239.913574 87.044983 1225.559814 90.050148 2255.937256 90.055473 67958.234375 90.978058 1100.94519 91.059456 1461.866211 95.086632 2011.838013 103.216103 847.233826 104.288483 816.195312 110.688248 899.009277 141.741501 1077.361938 146.379471 849.38678 150.104294 4123.774414 159.82486 920.020386 168.067276 1051.945068 174.901703 927.053528 183.176926 1246.316895 192.913223 5922.224121 210.922974 1444.915405 220.907883 1031.780151 225.842636 892.049316 232.931244 1502.70813 237.542847 873.849731 238.92012 1127.621826 248.90271 1628.193237 250.941711 1704.531616 266.914673 1984.526855 272.151062 1306.123291 273.09845 2128.930908 273.138458 928.733154 273.226532 1464.664185 281.878082 1024.431641 END IONS BEGIN IONS TITLE=CCMSLIB00016339919 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339919 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339919 SCANS=1514 81.070923 2022.700317 83.086617 2070.060059 83.628098 820.287476 85.102493 3800.24292 85.259705 942.362549 90.050041 3069.28125 90.055458 79969.921875 91.059364 1361.856201 95.086029 9547.271484 97.102242 1077.367798 103.479042 781.86792 106.087608 1321.495972 109.101456 6798.008301 109.614014 802.10675 124.087921 1267.02124 148.089142 860.053467 150.104492 4959.676758 183.176132 2211.407959 203.145462 4288.57959 222.622864 1006.228882 230.086975 981.445129 231.125336 1129.930542 232.168777 1561.052856 235.657593 981.227051 238.451477 1463.312744 255.119583 1147.425903 256.268494 1268.976074 271.320801 1239.689697 272.124634 1243.254883 272.154114 3536.691162 272.265564 1707.760986 272.298218 4914.228516 273.093933 14924.53418 273.147827 1655.220581 273.190796 7387.851562 273.224213 6441.057617 274.273804 37366.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016339920 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339920 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339920 SCANS=1515 81.070724 2397.510986 83.086571 1940.708618 85.065598 1082.567749 85.102448 5857.349121 88.076744 1292.17749 90.050102 3042.67627 90.05545 72062.5 91.05957 1335.145508 92.436897 914.319885 95.086037 6653.436523 97.102119 1002.15802 109.10154 8328.430664 111.081085 1117.121094 111.118515 945.517944 123.118225 3616.906738 125.364922 832.995605 150.104156 3680.232178 157.103241 1057.680176 162.670975 951.538635 183.176605 3474.207031 195.138855 944.925659 203.145493 1699.637695 227.147003 1034.912231 230.141464 1844.438965 232.171936 1482.224976 256.267029 2022.913818 271.172516 1465.94751 271.322235 1539.743774 272.12265 1573.27124 272.153656 3788.747559 272.297668 1865.380615 273.098541 14900.208008 273.189392 7081.300781 273.225128 4930.866211 274.101685 1163.004517 274.273834 53542.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016339921 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339921 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339921 SCANS=1516 84.960976 1711.772949 85.38385 926.262512 87.045822 997.88031 90.055428 30802.740234 90.978264 1511.661377 91.059525 1218.159424 95.08638 867.9198 109.102119 877.80304 118.371979 932.371704 139.50087 919.24054 139.781311 1009.345764 150.104324 3646.335938 163.412643 1039.164551 192.913025 3460.329834 196.070694 916.687622 208.956024 1394.615845 210.922729 2446.456543 220.90802 1864.455688 232.929993 3331.560059 238.918442 1580.633667 248.903702 3717.552002 266.915558 4385.53125 273.072723 895.096802 273.099731 5202.433105 273.137268 1438.62085 END IONS BEGIN IONS TITLE=CCMSLIB00016339922 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339922 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339922 SCANS=1517 81.0709 3642.584961 81.630829 870.180481 83.086609 1308.363525 83.401527 811.560181 85.101738 7110.38916 88.076675 1357.393311 90.050163 5591.505859 90.055466 122911.867188 91.059303 1571.536499 95.085991 11563.318359 96.090492 1039.413452 97.06591 1198.996826 97.102478 1171.688843 99.045006 887.798584 109.10141 8919.730469 111.302124 899.217651 119.086937 986.149536 123.118118 1496.322144 141.109955 912.969116 143.310699 892.634583 150.104095 3515.168457 154.10614 907.758545 183.17627 6166.845215 203.145248 4791.615723 218.454529 1078.571045 219.059448 1014.563538 230.141647 1840.338501 232.169708 1097.014771 254.251572 1947.238037 271.170197 1838.536133 272.152252 1802.319214 272.297943 4186.17041 273.098511 18233.248047 273.146912 2776.522705 273.188568 11214.341797 273.225739 7565.499023 274.100952 1640.503906 274.230591 1613.776245 274.273895 36615.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016339923 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339923 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339923 SCANS=1518 80.195961 1174.164551 81.070206 1537.804932 83.085487 1835.921265 85.101349 6794.608398 90.055016 200448.359375 94.659492 1314.52417 95.08564 8053.371094 102.313286 1287.007568 102.377357 1300.387817 109.101372 5263.997559 180.689224 1341.15918 195.137848 3192.651611 195.832596 1508.588013 234.093124 1319.946655 254.24762 1991.796509 272.223297 1688.500122 272.294983 49250.933594 END IONS BEGIN IONS TITLE=CCMSLIB00016339924 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339924 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339924 SCANS=1519 85.101326 2126.556152 90.055008 163604.90625 95.085388 5742.285645 96.257957 1300.487915 109.101044 5521.946777 165.699081 1251.210571 182.614929 1296.392578 195.13884 1845.207397 220.533127 1335.474731 234.570908 1359.930908 254.24791 2891.243896 272.294342 31653.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016339925 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339925 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339925 SCANS=1520 75.936325 747.236694 77.308914 823.36853 81.071297 3747.787598 83.086517 2101.067627 85.102562 7173.566406 88.076973 1473.682983 90.047646 5272.69873 90.050308 8221.969727 90.055473 143139.890625 90.977943 1336.014038 91.054802 997.626221 91.05983 5673.895508 95.086044 12416.681641 96.090004 976.822205 97.102386 1646.571533 109.102814 7998.758789 124.087921 1434.959595 125.692726 918.984009 127.312538 801.984131 133.102859 1192.756836 133.158585 985.047607 148.088257 1041.442871 150.104248 4093.588623 155.977036 1092.743042 183.176987 4744.697754 184.179138 1559.481567 186.12912 1695.907593 202.880157 941.38562 203.146561 1452.255371 213.131577 1006.48584 215.144821 934.420471 230.143814 1753.356689 230.250885 1128.627441 232.171204 1826.894775 255.216446 997.015503 271.16925 1295.357056 272.126099 1343.794189 272.153992 4637.883789 272.202179 1392.34021 272.232208 1103.799561 272.266357 1584.402832 272.298309 5284.873535 272.68866 988.261902 273.099243 14248.260742 273.148071 2024.57666 273.186523 9166.306641 273.225677 7290.806152 273.300568 1040.89209 274.101044 1758.997681 274.159271 915.493591 274.22934 1377.238525 274.273987 34518.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016339926 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339926 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339926 SCANS=1521 79.054359 4273.370117 80.79734 3884.372314 81.070099 122190.195312 83.080925 6573.148438 83.085678 108545.59375 85.06485 6908.223145 85.101295 238755.03125 86.060234 6422.769531 86.484604 4592.771973 90.055016 9093592.0 93.069939 6493.911621 95.085533 388026.125 96.052322 5770.917969 97.10112 47384.132812 99.080399 4347.992676 107.085876 6869.540527 109.10125 251050.625 123.080589 4268.425781 123.116867 57622.441406 124.112053 6447.239746 129.853821 3978.726318 157.178192 4836.310547 158.190491 36562.28125 159.194183 101166.851562 160.197601 49572.753906 165.163879 20413.480469 172.120087 5896.291504 183.174332 151470.234375 198.136154 10440.125977 226.167984 6161.211426 231.138016 10509.47168 254.213028 21027.400391 254.246902 7277.949707 254.287491 4619.42041 272.06546 9731.138672 272.169739 19765.347656 272.223785 165093.21875 272.322327 3240986.0 276.967468 4937.080566 END IONS BEGIN IONS TITLE=CCMSLIB00016339927 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339927 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339927 SCANS=1522 77.241928 837.412964 81.070953 2033.36377 83.086563 1352.041992 83.408234 757.184387 85.102753 5249.933594 88.077011 1359.321777 90.050201 3755.847656 90.055458 76948.992188 90.568764 1144.20874 91.059288 1384.815063 95.086105 6826.969238 96.734589 840.164429 97.101997 1875.938721 99.690422 849.517639 107.086906 1408.512695 109.101463 6821.899902 123.118195 1463.92334 135.118088 1004.038635 140.157913 908.215149 147.117752 1064.963745 148.08873 1196.217896 149.133926 1257.319702 150.103348 2031.939331 166.854477 1166.835571 171.119492 1106.535156 183.176041 1493.698975 194.029938 1068.35083 195.532501 909.66156 199.113876 1013.782166 203.145477 2104.292725 232.1698 1250.365723 255.177994 1207.254395 256.26474 1294.306396 271.170258 1368.640259 271.322632 1747.311401 272.152283 1308.794434 272.30011 4891.212402 273.099182 16256.895508 273.156921 1579.64624 273.188416 11206.204102 273.224823 6512.557129 273.302002 1653.498291 274.273865 29548.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016339928 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339928 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339928 SCANS=1523 78.976593 710.44165 79.612213 788.007446 81.071083 3886.460693 83.086708 3789.318848 85.066055 888.388855 85.102684 3773.120361 90.050186 4768.021973 90.055443 83245.695312 91.059723 3835.023193 95.085968 8101.520996 98.419853 941.100342 100.474838 974.613647 106.087891 1074.953247 107.086655 1165.83667 109.102684 6357.759766 150.10405 1303.329102 161.719299 972.680237 183.175873 3242.213867 203.144974 1796.825195 230.142731 2041.723145 255.177612 1295.831665 256.26535 2126.237305 272.152252 1872.029297 272.299072 4163.744141 273.098755 14655.665039 273.170898 8416.808594 273.191711 5268.263672 273.225677 6630.286133 273.751038 881.364929 274.273743 47760.796875 277.92688 900.065552 END IONS BEGIN IONS TITLE=CCMSLIB00016339929 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339929 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339929 SCANS=1524 79.055588 6659.270996 81.066177 1823.964355 81.070496 35149.90625 82.074432 4324.944824 83.050537 1244.698364 83.081703 1307.14856 83.086098 25989.326172 84.090073 2085.942139 85.066093 5979.743164 85.102592 18758.322266 86.105446 1656.240967 89.06076 1521.036987 90.050308 32440.451172 90.055504 580406.125 91.05439 2202.898193 91.058945 17876.529297 93.071388 8437.595703 94.074127 1423.542358 95.050278 1245.685547 95.080475 2843.287354 95.085991 58709.332031 96.084198 1436.401367 96.09034 6864.786133 97.06002 1467.930298 97.06617 5633.834473 97.101562 20668.261719 98.10582 1908.244385 99.08181 5933.787598 105.071365 5331.084473 106.073975 966.650696 107.086014 10377.847656 109.065598 3048.2854 109.094696 2161.498291 109.101501 38187.679688 110.10614 6668.101074 111.081711 3818.005371 111.117088 8706.049805 111.856453 1007.979675 112.121246 1907.055542 113.097778 4570.291504 114.100388 946.807251 119.087158 9705.942383 121.102806 15687.5625 121.403099 1051.577148 123.081886 2275.588379 123.117088 13613.919922 124.121887 1149.893188 125.097481 4212.055176 131.086563 1821.997681 131.977112 998.99353 133.087921 835.359619 133.09137 1268.459961 133.101196 15682.467773 134.105774 2369.006836 135.081848 2304.28418 135.117004 14056.974609 136.121567 1680.709717 137.097183 2410.541504 137.133804 4667.63623 138.101212 1366.689087 139.113297 4731.813477 141.092148 1242.292114 143.086411 1588.958374 145.103104 4771.949707 147.116837 10256.555664 147.692139 1118.994263 149.097885 1545.283081 149.134689 5512.029297 150.103745 1225.990356 151.113342 3950.720459 151.150284 4623.998047 153.128784 1217.105957 157.102707 2103.042969 159.118881 3899.070801 161.09761 1255.872681 161.132614 8830.472656 163.113693 1223.186768 163.149918 2228.10791 165.12915 2042.459717 171.119781 2304.799805 171.139664 1111.319336 175.150558 4573.886719 179.144943 2121.412842 183.119797 1601.255615 183.174896 10388.500977 189.094391 1608.855591 189.114365 1233.948975 193.196945 1252.666504 195.139557 1492.311646 199.150909 1717.734497 209.135956 1242.429321 213.129807 1348.704346 213.167023 1186.185425 213.806717 1108.978271 215.146164 2119.93457 217.198471 16198.119141 218.198532 7364.168945 227.18161 1411.699219 235.20607 7521.106934 236.212845 4879.485352 255.176468 2057.731689 255.215759 1836.45105 271.176392 985.763062 271.206238 1608.699585 271.231079 5317.000488 271.319153 8541.772461 272.176086 1988.44043 272.200989 1386.439331 272.225769 11285.548828 272.32431 1815.326782 272.693542 1539.179932 273.097321 2291.326416 273.151703 4679.769531 273.18927 9627.644531 273.223541 13631.987305 274.152283 2110.862793 274.190125 1291.586182 274.278748 16948.019531 278.133148 1010.782104 END IONS BEGIN IONS TITLE=CCMSLIB00016339930 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339930 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339930 SCANS=1525 76.955826 1024.057739 79.054726 8325.363281 81.070465 47669.285156 82.074394 4616.407227 83.0504 2170.722412 83.086113 36947.46875 83.658356 1031.907715 84.090324 4555.393555 85.065948 4231.288086 85.1017 20012.429688 87.044724 1078.724365 89.060333 10411.582031 90.011108 1065.824585 90.055458 645706.625 91.054703 3208.284668 91.059059 21380.294922 92.059959 1738.56665 93.071251 13740.831055 95.050323 1598.953979 95.080536 4142.315918 95.085983 77379.882812 96.090225 11377.068359 97.066093 1562.431396 97.101562 31054.486328 98.105606 2347.870605 99.081696 5373.325195 101.060875 1305.934448 105.071404 6902.797363 107.085854 11346.271484 108.089897 1774.827515 109.065964 1906.346924 109.101433 51180.578125 110.104836 8224.901367 111.081505 1375.485352 111.116966 13888.675781 112.121124 1415.264038 113.097527 4333.885254 117.070435 1435.620117 119.085922 11259.797852 119.565018 1164.284668 120.08992 2191.785645 121.101364 18259.5 122.10585 1672.959106 123.082138 4629.784668 123.116997 17267.484375 124.121552 2319.404541 125.097527 4201.433105 125.133888 2273.529541 126.136528 1255.696533 127.076447 1278.245972 127.112885 1574.010742 131.086105 3014.488525 133.078537 1039.469604 133.087402 5942.809082 133.092361 1493.665527 133.101303 16683.791016 134.106003 4250.166504 135.081818 1444.593018 135.116837 20526.34375 136.121613 4262.980957 137.09761 5984.163574 137.134186 6924.583008 138.10051 1158.592651 139.113083 4242.086914 141.092026 1539.474976 145.102692 2323.976318 147.106384 1946.705933 147.116714 14993.263672 148.08783 1047.926636 148.121384 1977.896118 149.097412 1871.672974 149.134369 6315.446777 151.113556 5399.537598 151.149933 5827.463867 152.152817 1476.950684 153.128815 1218.9021 155.087234 1433.034424 155.108765 1773.438232 157.124146 1114.197388 159.080902 1218.876953 159.118622 2267.671143 161.132416 13716.162109 162.137741 4822.029785 163.149582 2218.10791 165.129242 5639.9375 167.144608 1320.808472 171.118088 1588.239136 173.133957 4035.934082 175.150208 4322.402832 176.153397 1894.324951 179.144974 1177.059814 181.159714 1563.33313 183.11879 1599.487183 183.174713 10323.160156 189.164734 3536.401855 191.180893 1983.823486 193.197784 4624.559082 203.128952 1591.094604 203.14592 1480.098511 207.213669 4481.962402 208.216232 1552.421631 217.194916 31505.505859 218.19873 14409.032227 225.222 1632.658447 235.205887 17829.359375 236.209259 9831.673828 253.219742 1395.250366 255.140915 1502.236328 255.214294 2317.487305 271.227203 12927.911133 271.322784 5718.067383 272.175354 1628.477295 272.224609 14157.500977 273.150085 3586.991699 273.187897 8024.944336 273.225983 15430.624023 273.26181 1216.832031 274.183411 1067.843018 274.273956 10937.689453 END IONS BEGIN IONS TITLE=CCMSLIB00016339931 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339931 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339931 SCANS=1526 79.055542 4870.620117 81.070503 23380.625 82.074249 2345.451416 83.081299 1792.875 83.086143 21411.205078 84.089806 3034.41626 85.066116 4815.974609 85.101784 7672.105957 87.045151 1891.812012 90.047821 6502.474121 90.055466 214296.0 91.054825 1188.40332 91.059807 6697.852051 92.059875 1018.294495 93.071304 5403.199219 95.086014 44111.398438 96.089294 7044.661621 97.065926 1159.220703 97.101654 14541.200195 98.105522 1532.648804 99.081398 1528.494873 105.07061 1253.476807 107.087021 5452.35791 109.10154 33180.671875 110.105827 3828.306152 111.081619 1645.740356 111.110748 1638.583008 111.118408 7332.302734 112.12188 1181.880005 119.079109 992.741516 119.087227 3901.70459 121.065834 1031.856201 121.101707 8716.962891 123.117081 11918.209961 124.121597 1244.298706 124.139015 870.994507 125.097878 4108.345703 131.08638 1309.064575 133.066269 1237.904297 133.103073 5374.141602 135.116882 13154.075195 136.121765 2096.527588 137.134155 4767.558594 139.260788 1030.930786 143.086624 1323.400513 147.081238 1176.552612 147.11853 3931.225586 149.13385 1995.824097 150.105621 1049.101929 151.11322 1279.076416 151.150253 3970.422363 153.129059 1407.196289 157.102997 1248.956299 161.133835 1899.481445 169.10257 1072.710083 173.689331 1006.600098 174.74707 1033.012573 175.149841 1666.217041 179.144791 1108.690063 183.118408 2297.369385 183.176712 4775.083008 187.227875 1086.869995 193.160889 1488.252563 205.170395 998.725708 207.214127 3580.20166 211.172089 1428.803955 213.166122 1950.817749 217.195587 8224.28125 218.200653 1161.871338 225.223618 1408.807007 233.157135 7333.105469 235.20726 3393.173584 236.211151 1906.507446 237.187729 3942.334473 253.220322 4845.149414 255.174927 1454.986938 255.197662 1761.735962 271.173218 1624.593994 271.227325 13967.132812 271.318787 40973.390625 272.177307 1923.959351 272.228302 9149.699219 272.297668 3173.783447 272.327057 11294.402344 273.153046 4567.487305 273.188416 8012.600586 273.224701 3635.885986 274.273529 7574.211426 END IONS BEGIN IONS TITLE=CCMSLIB00016339932 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339932 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339932 SCANS=1527 75.172104 1111.227295 75.359192 881.381592 75.5476 1041.668213 78.290909 915.768127 79.055351 3923.316895 81.07045 31807.408203 82.074463 2288.899414 83.086136 24189.828125 84.08989 1587.74707 85.066071 4609.069336 85.101738 23270.142578 87.045181 2210.937256 90.055481 888943.9375 91.053505 4654.223633 91.058777 35931.367188 92.060478 2034.497681 93.070938 3971.46167 95.080399 3023.159424 95.086006 65677.976562 96.089569 8490.198242 97.101585 14833.371094 99.0812 2824.966797 101.061188 1038.317505 105.071182 1247.428955 105.954247 1120.88269 107.087044 5653.245117 109.10154 46993.449219 110.106018 5508.990234 111.081543 1738.11853 111.117317 8947.009766 115.897034 1041.820679 119.086533 2333.341553 121.101593 7712.318848 123.117058 16131.380859 124.121628 2570.754883 125.09771 4416.852539 125.133423 1339.124512 133.102402 2155.854248 135.117126 9173.091797 136.121918 1320.532349 137.134216 5412.355469 139.112976 2064.72168 141.128906 1410.522583 145.103348 1126.474365 147.08255 1115.094849 149.13385 2307.47998 150.104401 1379.957397 151.114075 1260.611572 151.150146 4398.093262 152.152954 1363.413818 153.128677 1385.466431 157.102066 1247.157959 161.134094 1935.828735 163.149384 1091.70459 165.130188 1207.764282 165.165878 1670.359863 171.118958 1669.134766 173.133713 1434.418701 175.149109 1114.226074 183.120163 1170.159424 183.174744 14082.30957 186.224625 1312.511719 187.227783 1445.74585 207.213806 4186.223633 209.192795 1091.637085 217.198792 4946.938965 218.201843 1763.56897 226.229431 1269.766357 235.208633 2305.871826 236.211929 1534.766235 237.187851 2087.85376 241.83905 1158.880127 254.16391 1410.615601 255.175552 2174.603516 271.227753 10075.125 271.318634 45435.609375 272.224152 17884.044922 272.297577 3005.249756 272.326965 11970.611328 273.154999 1986.645752 273.188965 7401.410645 273.228851 5854.066406 274.274323 9948.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016339933 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339933 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339933 SCANS=1528 78.65136 747.624695 81.070938 1631.730225 83.086632 1735.20874 85.06591 1298.810059 85.102554 4493.022461 88.076431 1092.466797 90.050156 3586.988281 90.055435 76834.898438 91.059677 1269.985962 95.085899 10268.099609 96.089989 889.204712 97.102486 1366.190918 106.087517 1759.634277 109.101646 8645.988281 123.117874 1378.358887 150.104218 3747.917725 159.142868 980.78125 159.43045 939.013794 161.061859 842.009399 183.175369 3659.143311 203.143433 1209.39856 230.142517 1708.64563 242.484894 948.40741 265.254547 1050.679932 271.170502 913.419434 271.321655 1266.610229 272.152283 1756.272095 272.262756 4394.67334 272.297516 4064.795898 273.098816 11267.731445 273.150757 966.82196 273.194092 9027.892578 273.225037 8696.304688 273.299988 1055.817261 274.102844 936.696289 274.151306 921.2771 274.246368 2424.390381 274.273804 48521.898438 284.90683 936.482361 END IONS BEGIN IONS TITLE=CCMSLIB00016339934 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339934 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339934 SCANS=1529 76.040009 1262.679077 79.054932 2121.047607 81.070496 22783.886719 82.07402 1248.677246 83.086128 20537.134766 84.089851 1234.035522 84.137108 1011.366394 85.065315 6223.992676 85.101738 17209.419922 90.055496 724836.375 91.053543 3085.082031 91.058823 25151.050781 93.070152 5352.773926 95.086021 49395.320312 96.08934 2542.181396 97.065033 1730.246582 97.101715 11458.242188 98.104988 951.555603 99.081116 1414.935181 101.059471 1438.877197 105.070351 4224.634277 107.0858 6166.07959 109.065018 1564.887695 109.10157 29053.357422 110.104881 4109.786621 111.081169 1903.037354 111.117126 4235.004395 119.085915 4171.946777 121.101601 8261.617188 123.117073 11302.449219 124.120285 1075.844116 125.096542 2289.952637 131.085678 1989.876587 133.06546 1079.879272 133.10141 4237.189453 135.080215 1077.60022 135.117004 7906.783691 137.132477 1219.460815 139.112061 1354.067627 145.100998 2065.728027 147.080704 2292.716309 147.116638 2413.481689 149.096207 1632.264771 149.13269 2138.889893 150.101868 1098.862427 151.111343 1652.208618 153.127014 1887.833984 157.100922 1714.02356 159.116623 1348.029785 163.147812 4785.777344 165.163727 1704.707275 171.116333 1230.635864 175.148972 1161.125366 177.163834 1273.450317 183.117172 1378.757568 183.173996 8729.639648 185.132217 1143.244995 187.226257 1515.380859 207.210342 1821.744873 213.16391 1987.647583 215.181488 1088.518066 217.194595 1416.241089 218.197861 1974.686523 219.21109 1437.73584 237.184784 4563.302246 255.173187 1547.245605 255.195816 2106.523193 271.167389 1373.39209 271.203888 1357.783325 271.318665 61724.367188 272.223511 9163.719727 272.295624 2970.38501 272.322021 14281.749023 273.147705 3974.489014 273.183075 7379.568359 273.223236 4599.1875 274.186859 1552.741821 274.273529 8968.027344 END IONS BEGIN IONS TITLE=CCMSLIB00016339935 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339935 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339935 SCANS=1530 78.486305 1290.848755 79.054733 6984.727051 81.070381 72595.398438 82.0737 7636.11377 83.049889 4123.838867 83.085991 54999.621094 84.089317 5697.719727 85.028984 2469.368652 85.065155 9159.193359 85.101639 71604.5625 86.060425 1373.80127 86.096901 28860.851562 86.105019 7162.154785 90.055405 1011735.625 91.053421 6585.797363 91.05883 35113.855469 92.059425 2142.962158 93.070335 15151.604492 94.07354 1670.470703 95.04969 5749.206055 95.085892 150725.1875 96.089233 16458.101562 96.486008 1107.587769 97.065155 11792.538086 97.101517 36951.289062 98.10466 2329.093018 99.044037 4082.888672 99.080826 14934.647461 104.070877 34933.886719 105.069862 10363.026367 107.085732 18917.009766 108.088524 1268.839722 109.029099 1462.368164 109.065285 4747.745117 109.101372 91879.265625 110.104767 12893.423828 111.044777 2197.422119 111.080795 7652.44043 111.117119 12231.93457 112.120331 2426.589111 113.059883 1629.720337 113.096191 2410.520508 114.091743 1892.796143 115.039398 2127.174561 117.069893 2514.808105 118.086388 204850.0625 119.085655 11345.613281 119.090164 7882.070312 120.088921 5184.535156 121.064629 1686.215942 121.101357 22221.59375 122.104477 2755.469238 123.080589 8096.17627 123.116882 28740.152344 123.125214 2027.35083 124.121048 4027.64502 125.059425 1331.865601 125.096252 7271.226562 127.075348 2629.798828 127.111839 2624.740723 128.10759 1331.844849 129.070526 1788.333984 131.085892 10938.981445 132.101852 19497.314453 133.101105 18493.558594 134.10463 2524.490967 135.080505 6470.293457 135.116882 17915.353516 136.119873 2433.818115 137.09668 4881.681152 137.13266 9601.522461 139.111633 7009.416992 140.11525 1372.883789 141.091049 1863.853638 141.127304 2038.565674 143.085632 2673.919189 145.064911 5686.407227 145.101364 7944.194336 147.080093 2928.179932 147.116867 13327.382812 148.120056 2780.760254 149.096695 2015.143188 149.132401 5695.478516 151.111679 6624.741211 151.148361 2954.186035 153.12735 6966.515625 155.085571 1601.726929 155.106949 1419.00293 155.142776 10812.574219 156.147232 1368.992798 156.174667 1627.463867 157.064667 1640.850708 157.101181 6671.116699 158.108536 1468.939575 159.079102 1573.413818 159.116913 6340.0 160.120956 1577.619873 161.095901 4815.803711 161.131927 13068.433594 162.13562 2088.69165 163.111649 2317.233398 163.148193 2973.906494 165.127213 4989.436523 165.163849 10652.805664 167.107758 1588.993652 169.101212 3065.126709 171.080017 10227.735352 171.116959 8181.189453 173.096359 2442.914551 173.132065 5170.54834 175.111893 2252.150391 175.148132 5264.775879 177.164017 2412.84082 179.143982 2135.05542 181.035721 1439.408325 181.099335 1487.122314 183.116531 1435.396484 183.17421 136289.15625 184.177811 20199.556641 185.09642 3018.478516 185.132721 5477.138672 187.111328 6369.555176 187.150253 1545.411743 189.126663 2560.873535 189.164337 1358.821655 191.178604 2592.278076 193.195267 5667.795898 194.198944 1518.69873 195.11734 8867.365234 197.132446 7811.41748 199.111816 7935.404785 199.149231 2306.72168 200.200256 9499.679688 201.164276 4540.038574 203.142715 5201.487305 207.049591 2209.428467 209.133301 2321.686279 211.112381 2684.645264 211.148087 2856.673584 211.205429 1667.097778 212.118057 1460.568237 212.200333 46070.214844 213.126923 29251.064453 213.163574 4958.015137 213.20459 7476.772949 214.131668 2726.036621 215.142654 1835.143677 217.194794 18773.738281 218.198685 11214.751953 219.172913 3943.035889 226.216232 20079.5 227.142731 5720.708984 227.178268 5771.128418 227.219391 2290.015137 229.122299 1933.404785 231.137711 6886.343262 235.205978 9743.768555 236.208862 5668.058594 237.163116 5072.39502 237.185013 19033.460938 238.188141 1606.539062 240.231613 5294.479004 243.172729 2596.318359 244.175919 1579.715332 245.189651 6785.603516 245.226196 1475.64624 251.07486 1646.208984 253.15712 1806.014282 254.211136 251980.6875 254.246063 9401.817383 255.13826 6138.174805 255.173676 30564.205078 255.214233 50147.292969 255.245804 2586.829346 256.17691 5132.015137 271.170471 13536.464844 271.196777 2091.486084 272.118134 1533.862061 272.177124 15548.44043 272.222229 66031.367188 272.258148 157482.859375 272.289581 5122.444824 273.148346 25603.128906 273.184448 48561.210938 273.223602 22472.833984 273.261658 34946.648438 274.149811 5870.181641 274.187256 8161.777832 274.227295 1533.802124 274.274414 25486.871094 END IONS BEGIN IONS TITLE=CCMSLIB00016339936 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339936 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339936 SCANS=1531 84.960991 4361.306152 85.10228 1126.375977 90.050468 3206.942871 90.05545 67278.546875 95.086655 1403.80835 96.65519 832.615723 109.102425 1643.476318 123.118179 1481.14624 157.397003 888.715698 166.997604 1002.432068 167.841232 957.868774 174.901306 1084.723877 192.913513 5579.859375 210.923416 1678.253784 220.908539 1469.676514 232.930481 1513.479004 238.91922 1567.759644 248.903976 2124.986328 250.93988 1099.839844 251.090134 1066.505981 266.915192 3592.324951 273.098206 1015.213562 END IONS BEGIN IONS TITLE=CCMSLIB00016339937 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339937 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339937 SCANS=1532 75.071167 1377.45813 81.070023 2621.677734 81.355087 1104.755249 83.085571 3223.009766 85.101295 8916.742188 90.055061 262374.90625 95.085594 14310.158203 109.101219 7000.691895 126.555206 1533.406982 154.578583 1291.852173 183.173798 2637.423096 225.877884 1252.871948 272.222229 6235.172852 272.295227 28933.107422 END IONS BEGIN IONS TITLE=CCMSLIB00016339938 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339938 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339938 SCANS=1533 79.029968 1229.531738 81.423866 1386.273682 85.101135 2658.980225 90.055031 100444.945312 95.085442 2863.732666 102.728096 1400.226318 109.101311 2153.281738 138.214172 1271.731445 139.767426 1398.115601 183.174667 1818.49353 185.109604 1319.658325 195.138153 2214.874023 254.247879 3130.73291 266.045319 1413.337158 272.221771 2146.848877 272.294373 47771.601562 272.322998 2398.16748 END IONS BEGIN IONS TITLE=CCMSLIB00016339939 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339939 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339939 SCANS=1534 81.070328 2616.695068 81.506371 1310.660767 85.101448 6670.867188 86.632568 1287.28125 90.055092 214359.875 95.085823 7845.949219 97.195694 1207.656738 100.546318 1205.700073 109.101402 7463.605957 123.116432 1513.780151 183.174469 2474.619629 218.2547 1312.053223 242.960052 1392.397827 254.248032 3028.739746 272.222626 5569.42041 272.294922 45750.851562 272.322601 3222.970215 END IONS BEGIN IONS TITLE=CCMSLIB00016339940 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339940 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339940 SCANS=1535 75.057854 817.978455 81.070999 2002.813843 83.086662 1307.169312 85.102692 3903.682617 88.076782 1301.362915 90.050171 3522.726807 90.055435 71506.507812 91.059433 1266.693115 95.086014 8083.000488 99.081741 996.745361 103.804932 930.370361 109.095764 1155.229004 109.102776 5239.634277 121.103172 1046.486694 123.118233 1190.216431 148.088409 1525.3302 150.103577 2726.943359 150.270752 962.076294 153.651718 873.508606 161.031158 1006.409241 183.175827 3070.577393 195.105453 877.614685 195.139648 1118.348999 203.145035 1408.419678 211.435837 1128.000977 212.241211 980.779358 230.144821 1290.627808 230.252518 1023.447998 271.322876 3834.806641 272.126556 1449.24292 272.154327 4746.444824 272.261505 1107.596436 272.299377 3831.483887 272.690094 1991.307251 273.09375 10400.144531 273.189087 6318.182129 273.225281 9307.150391 274.190521 1044.339355 274.27359 47616.808594 END IONS BEGIN IONS TITLE=CCMSLIB00016339941 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339941 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339941 SCANS=1536 81.071083 1923.037354 83.061424 1063.667969 83.086739 1950.304321 85.102119 1147.962524 87.045265 1450.4646 90.047791 3609.639893 90.050224 4369.51709 90.055466 109278.625 91.054138 970.154724 91.059547 3956.116943 95.061409 1112.161011 95.081406 1278.85022 95.086967 6061.808594 97.065666 1987.197144 98.072487 1083.318115 107.086716 1355.858887 109.077103 3642.10791 109.102066 3313.171143 110.072929 4190.961426 111.080536 1342.27478 111.61438 1029.752441 112.087868 1472.831787 121.065842 1511.945923 121.102463 1054.259766 124.088249 1453.543945 132.684402 928.530518 134.072495 1373.521362 135.081757 2239.348145 136.088394 1309.283203 137.083466 1218.650513 139.099106 1179.223267 146.998871 1730.936768 148.087738 1242.863525 149.083817 2072.293213 149.097656 1498.866699 149.13382 1129.371948 150.102661 14327.263672 151.098373 1050.954834 158.567902 1055.05957 161.083359 1070.641968 163.099716 1598.070679 163.113098 1146.732544 165.010696 6075.57373 174.011017 8667.447266 175.005096 998.737 177.114883 994.111572 178.109314 1003.332031 183.177582 1204.911987 201.166504 1944.96167 203.144623 1977.758423 214.112335 1049.050293 230.11853 1062.416748 230.14238 1106.87561 231.138153 1656.389893 232.156815 963.890625 244.371017 1024.684692 255.138809 1372.041748 258.256989 979.731812 271.208191 2115.753418 271.249847 1204.990601 272.128113 1130.949463 272.160858 2620.404297 272.222656 1202.652832 272.255066 1104.075562 273.094391 11365.432617 273.190857 7058.905273 273.22113 67680.890625 274.180084 1450.913208 274.225494 9803.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016339942 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339942 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339942 SCANS=1537 80.846146 914.795044 84.444229 766.439941 84.961006 5279.847168 85.102348 3362.998291 87.044563 7527.52002 90.050308 4624.766113 90.055443 89538.515625 91.059364 2115.490723 95.08638 1965.869507 109.102486 1295.252197 137.31958 966.346741 140.23201 869.940125 189.448944 866.903564 192.913589 5732.045898 210.923233 2162.928955 220.909927 1656.818481 232.928757 1417.27771 238.919235 1340.037476 248.903885 4786.019531 266.913208 3246.922852 273.098999 909.708496 273.224976 1174.684204 292.59021 1122.237427 END IONS BEGIN IONS TITLE=CCMSLIB00016339943 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339943 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339943 SCANS=1538 77.80278 756.475891 81.070869 938.543396 83.086746 1457.996094 84.960739 1772.128052 85.102013 896.413757 90.050522 3487.424561 90.055489 65952.484375 90.977486 1068.150635 91.059547 1807.248657 95.086945 3876.984375 97.102509 1246.959595 109.102608 1950.017212 137.978622 848.722046 150.104004 1301.803955 159.684616 898.238098 161.067932 1034.766479 161.100601 1113.036133 175.150833 4426.013672 192.913712 1890.70459 193.161636 3784.427979 198.025238 984.597229 210.923447 1445.475342 228.199249 7166.72998 230.142792 915.406799 248.903717 1978.399536 266.914337 1525.228882 272.153687 1273.592163 273.09903 4796.8125 273.170593 1794.199585 273.22583 5657.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016339944 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339944 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339944 SCANS=1539 75.289352 881.772095 81.577995 809.579407 84.961281 4136.699707 85.102608 1050.505127 90.05027 4095.400146 90.05545 68222.992188 90.672722 849.966064 90.977867 1167.419556 91.059097 1624.946045 95.086464 3082.418945 150.104553 996.021484 163.982513 1005.477234 174.900818 1067.640625 192.913528 5262.5 210.923248 1667.817993 220.907974 1524.369995 232.930618 1926.948364 238.917969 1020.982971 240.815735 953.042786 240.840668 1005.432129 248.902466 1131.662598 251.091019 1038.122192 266.913574 1888.606201 273.096924 1963.881714 END IONS BEGIN IONS TITLE=CCMSLIB00016339945 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339945 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339945 SCANS=1540 79.135231 908.540894 81.071182 1392.397461 83.086555 1217.323975 84.956367 1021.174622 84.961037 3907.169189 85.733925 991.158142 90.050346 3378.335449 90.055496 70589.210938 95.086716 2024.262207 109.10276 3721.553955 119.587402 960.080383 131.988724 924.732605 150.103973 2027.299316 173.997742 875.948669 174.901917 1448.887939 192.913162 4553.712402 210.923035 1836.293335 219.372757 897.091187 222.098236 901.126587 230.142303 854.752686 232.930542 2133.603516 248.902298 2134.204102 266.913971 1696.408691 273.09845 1949.661499 273.226898 1177.579102 289.887939 1092.569336 END IONS BEGIN IONS TITLE=CCMSLIB00016339946 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339946 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339946 SCANS=1541 75.231064 802.260437 80.676491 940.58905 84.961098 4048.528564 90.050423 3471.323975 90.055466 67154.265625 90.573654 828.252686 90.978165 1638.680786 91.059608 1768.453247 95.086792 3822.493652 109.102379 1185.405273 150.104095 2018.862427 174.902054 1050.009033 183.174789 1129.740967 192.913269 4825.449707 194.862411 926.532776 204.935959 1086.193604 205.281952 1158.641846 208.95697 1271.672241 210.922363 2536.182373 232.931488 1219.799683 238.920868 1304.693848 248.903671 4182.75 250.941528 1168.623413 266.914276 2024.710815 273.069031 1131.713867 273.096375 1611.953857 273.166962 8139.61084 END IONS BEGIN IONS TITLE=CCMSLIB00016339947 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339947 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339947 SCANS=1542 75.992249 1256.348022 83.656532 1152.8396 85.101662 1800.047974 90.055084 114038.75 95.085472 3148.203613 109.10128 2260.988525 132.825348 1523.664429 144.115829 1223.989624 195.137863 2244.422607 215.495102 1302.404541 216.770599 1207.98291 227.301285 1283.399902 254.247406 5038.071289 272.223572 1602.351929 272.29483 23630.619141 END IONS BEGIN IONS TITLE=CCMSLIB00016339948 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339948 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339948 SCANS=1543 84.960861 2041.672241 87.045372 1061.712646 90.050247 2966.515869 90.055458 64222.871094 95.08654 2054.885254 102.9711 1088.354126 108.466843 918.967773 109.102112 966.240479 148.77594 797.656921 150.103699 1672.561157 169.815094 907.128601 192.913437 5540.709473 220.90715 1587.796631 232.930069 1748.827637 236.26088 1095.049194 248.903046 1690.791016 250.942123 1529.498901 256.716156 863.959167 266.913208 1651.09375 273.096954 1818.473022 273.138428 1024.453613 END IONS BEGIN IONS TITLE=CCMSLIB00016339949 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339949 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339949 SCANS=1544 76.973549 783.324219 77.833763 886.088623 83.08683 1110.500366 84.960953 1637.254272 85.10244 1642.404297 86.016891 808.036865 87.045219 2126.060303 90.05014 3423.049561 90.05545 66900.140625 91.05912 2878.918945 95.086761 2022.984985 109.102371 1437.677368 150.103699 1256.488525 164.984848 958.438354 189.258743 858.81958 192.91301 3563.99707 210.924774 982.950256 220.908554 1594.263306 232.929886 3251.401855 248.902435 1802.927612 250.940231 1007.277283 259.875671 1024.173584 266.914001 1088.745972 272.224854 1333.560059 273.095612 1300.909546 END IONS BEGIN IONS TITLE=CCMSLIB00016339950 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339950 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339950 SCANS=1545 78.566391 970.156555 79.054848 4558.505859 81.070557 30814.271484 82.073853 2083.898193 83.086105 26271.679688 84.089561 1883.513306 85.065445 5277.124512 85.101784 37040.578125 85.415413 1261.536865 86.10498 1945.143799 87.044617 2010.524536 90.055511 1695384.875 91.05304 5658.868652 91.058807 59441.859375 92.059776 5529.531738 93.070374 2575.375 95.086021 85890.960938 96.089584 8030.72168 97.066025 1231.771729 97.10157 16530.873047 98.105354 1218.82251 99.08091 2076.041992 101.059906 1190.410645 102.897064 1160.35498 107.085884 5233.109863 109.064636 1168.847534 109.10154 54104.953125 110.104935 7699.555664 111.080864 2283.963623 111.117157 4280.199707 117.069695 1247.111328 117.313072 1092.300537 121.10141 7073.541016 123.080986 1212.269287 123.116829 16989.091797 123.816963 1297.057861 124.120918 1594.43457 125.096207 1849.401611 131.085815 2003.017456 133.101303 1751.341309 135.117081 7258.23584 137.132751 5631.185059 138.136108 1318.60376 139.112503 1981.398315 141.127182 1373.464355 145.101181 1433.225342 147.080292 1225.47522 147.116547 1748.816528 149.132736 2313.527832 150.10379 1204.929688 151.147156 1719.916016 153.128006 1770.666626 161.132553 1868.025635 165.163834 6821.979004 167.143219 1261.541992 175.148056 1650.947998 183.117813 1410.726685 183.174423 23862.019531 184.176697 1645.309448 186.221832 1559.588989 209.18959 1633.897949 217.194382 2056.40332 227.143356 1214.7677 235.205505 2442.556152 237.185684 5310.945312 254.212662 2220.44751 255.173828 2151.078125 255.196869 2096.53418 271.227356 5405.791504 271.318634 61815.339844 272.221863 32989.964844 272.294189 4163.141602 272.322174 16787.083984 273.092346 1185.205811 273.14917 1801.791748 273.184814 10574.170898 273.224152 8892.325195 274.273163 7399.393066 END IONS BEGIN IONS TITLE=CCMSLIB00016339951 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339951 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339951 SCANS=1546 81.071144 2197.32959 83.086815 1645.856323 85.102669 4367.382812 88.076881 1232.818726 90.050179 4942.957031 90.055458 77974.210938 91.05938 2126.563721 95.086044 9093.933594 96.089706 1245.432251 97.102325 1057.394653 105.070816 1108.074463 109.101562 7045.455566 121.102303 1402.811035 123.118118 1023.914185 129.407639 957.803101 130.83812 944.834412 150.104538 3942.966797 183.176895 1803.268921 203.144547 1353.587158 230.141281 1320.773315 256.266724 1656.86853 271.170929 1361.958618 271.323761 1537.459473 272.15332 1696.665771 272.269714 917.22168 272.299561 4821.215332 273.093933 13459.826172 273.167511 4254.880859 273.189941 7721.129883 273.225433 7767.737793 274.273895 48245.585938 END IONS BEGIN IONS TITLE=CCMSLIB00016339952 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339952 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339952 SCANS=1547 76.127304 775.273499 78.692619 895.682373 80.235474 720.085388 81.071075 1647.271973 83.086525 1195.812866 85.065811 1169.894165 85.09787 825.833435 85.102501 2176.956055 85.248474 762.581726 90.050331 2325.783447 90.05542 45033.230469 91.059166 1291.761963 95.086952 4541.234375 97.102936 1244.091553 109.102303 1998.642578 180.156174 855.992981 183.175858 1099.735107 213.046722 938.807617 230.14325 941.835938 231.14444 1140.022949 254.250336 1270.106445 260.440643 1024.490356 271.208405 1102.623535 272.262421 1664.572144 272.296936 1680.133057 273.098785 14217.637695 273.192108 2110.295654 273.2258 3820.251709 274.192078 1060.567505 274.228943 1332.995605 274.273529 28001.630859 END IONS BEGIN IONS TITLE=CCMSLIB00016339953 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339953 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339953 SCANS=1548 80.447197 907.999512 83.086784 798.235535 84.960846 3727.998779 85.102654 1228.008789 86.735779 740.722107 87.044899 1019.407471 90.05024 2317.938232 90.05545 51894.695312 90.977814 1500.251343 95.086456 2145.944824 96.503181 800.323547 97.658249 926.806213 98.866791 862.052856 109.101891 985.958191 150.103973 1831.571289 192.913177 3365.443848 219.483337 874.905334 232.930481 3159.637939 233.079514 4439.473633 245.07103 1286.583008 248.902283 2943.794678 249.093842 2016.343628 251.090103 3821.940674 273.138306 1128.498901 273.168365 1319.906128 END IONS BEGIN IONS TITLE=CCMSLIB00016339954 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339954 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339954 SCANS=1549 81.070129 3510.93457 83.085838 5682.937012 85.101425 8830.933594 90.055092 315542.5 95.085663 12252.963867 109.10141 8436.510742 160.299973 1390.866699 183.174271 7077.540527 237.18541 1730.773315 240.398132 1528.677979 254.247375 1956.016968 272.222656 6610.897949 272.295074 40313.765625 272.322815 3357.839844 286.213165 1475.974731 290.651855 1472.484741 END IONS BEGIN IONS TITLE=CCMSLIB00016339955 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339955 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339955 SCANS=1550 79.054817 2170.964355 81.070496 21023.425781 82.073853 1515.977539 83.08609 19312.740234 85.065285 6726.370605 85.101639 16292.466797 87.044708 2287.849365 90.055481 651716.4375 91.053787 2007.938232 91.058861 27482.855469 93.070229 6628.319336 95.085999 46017.046875 96.089386 5025.437988 97.065147 2360.346436 97.101677 10285.396484 98.105095 1193.21814 99.080986 2329.067871 105.069969 2361.620605 107.085854 5875.443359 109.065552 1581.155518 109.10154 30447.029297 110.104584 2366.011963 111.080658 2232.661377 111.117195 4574.995605 113.059441 918.00354 117.070793 1352.279541 119.085739 2311.032227 121.065323 1092.957764 121.100975 7903.882812 123.117104 12819.385742 124.122917 983.13269 125.096298 2417.479248 129.108688 903.462463 131.085831 1456.877319 133.101227 4373.503906 135.079681 1736.551392 135.116928 8628.955078 139.112045 1826.226929 145.101608 1873.311035 147.116913 1951.359741 149.132568 4088.940186 150.1026 1723.003418 151.14827 1121.885986 153.127441 4343.963867 161.132294 2038.418823 163.148132 2192.260498 165.163849 1413.618896 169.100037 1437.49353 171.117615 1811.361938 173.131836 1393.792969 175.147919 1277.311279 177.164337 1565.634277 183.11673 1781.823608 183.174133 7337.755371 185.930527 1046.916748 187.225632 4731.994141 191.179657 1520.31311 197.132309 1306.194946 213.000244 1425.759033 213.162903 2214.314941 217.195236 2017.044189 231.173859 1637.387207 235.205566 1279.010132 237.18428 4120.505859 237.221939 1154.852661 255.172913 3506.791992 255.195297 1342.952515 257.210083 1149.177612 271.203766 1902.332153 271.318481 61627.441406 272.22345 8967.289062 272.295074 3287.676514 272.321991 14548.014648 273.148407 4650.792969 273.184113 8410.425781 273.222198 6003.20459 274.273376 7681.505859 END IONS BEGIN IONS TITLE=CCMSLIB00016339956 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339956 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339956 SCANS=1551 84.96109 3823.083984 85.10247 939.926025 87.045097 1033.782349 89.230774 775.259338 90.050369 2633.691406 90.055473 50075.765625 91.511513 766.889648 95.086601 1394.714478 106.313789 896.939819 112.802811 797.209351 150.104385 4372.267578 192.913208 3509.902344 220.910294 1067.623047 232.931137 1422.387695 238.919632 1189.396606 248.902176 2826.39502 250.940369 2080.13208 272.156158 1120.458496 273.098938 4284.404297 273.137085 1142.131958 273.16983 1543.946289 END IONS BEGIN IONS TITLE=CCMSLIB00016339957 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339957 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339957 SCANS=1552 81.070541 1438.74292 85.101357 2687.669922 90.055016 113289.984375 91.700478 1402.354614 95.085953 2831.410156 100.801247 1173.821533 109.100967 1798.914917 123.848587 1267.535645 136.533997 1319.050293 254.248352 2862.955566 272.22641 1669.559448 272.261932 2623.164551 272.294525 37065.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016339958 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339958 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339958 SCANS=1553 81.071014 4035.258789 81.710045 914.881714 83.0867 3758.3125 85.10231 4941.531738 88.076706 1235.645752 90.050346 3471.80127 90.055443 92174.890625 91.059471 3810.157227 95.08593 9906.289062 97.102425 1490.069946 106.087273 837.205078 109.101379 9477.992188 123.118309 1000.364197 150.103958 2046.098145 155.029541 846.6474 183.17691 5465.088867 211.96167 904.896667 213.166199 1195.895264 230.142014 1009.941711 240.742737 1060.432129 255.176834 1389.549805 256.266937 1398.716064 271.170715 3525.699463 272.23114 1128.976562 272.269897 1197.320312 272.294006 6589.694336 273.098816 13367.700195 273.148315 2352.289551 273.187744 6759.721191 273.224609 5761.05127 274.229706 1522.2146 274.27359 39770.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016339959 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339959 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339959 SCANS=1554 81.048325 1223.91394 83.085182 1931.551392 85.100891 1548.372437 89.963799 1294.343384 90.054893 61496.546875 95.085609 2304.925049 125.096252 1709.415039 192.910538 1735.348511 195.138077 7103.064453 199.419968 1420.800049 254.246567 2142.399414 255.159271 2536.381348 272.258789 2769.940918 272.295044 6057.447266 END IONS BEGIN IONS TITLE=CCMSLIB00016339960 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339960 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339960 SCANS=1555 81.070854 1725.856079 83.086639 1525.053345 85.065674 998.310913 85.102699 3997.704834 88.076935 1149.808472 90.050468 2418.345947 90.055473 48141.300781 91.059708 1848.543457 93.071602 891.675903 95.086044 7118.897461 99.081627 1082.556152 106.087753 1414.898804 109.102692 6174.12793 115.954643 943.358948 119.038803 973.238098 123.117416 1112.133301 148.088165 1023.632141 150.104324 6109.265137 237.187439 1366.543701 255.175995 1370.166992 256.267303 1482.485352 271.211121 1213.824219 272.15213 2492.287109 272.297974 3837.042725 273.094086 7143.604004 273.148956 1323.722046 273.188995 10382.394531 273.225525 6865.460449 274.273865 56699.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016339961 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339961 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339961 SCANS=1556 81.071114 5688.831055 83.086731 2316.508789 85.102501 6241.217285 86.106232 942.636719 88.077217 1549.343262 90.050156 4866.335938 90.055481 117259.585938 91.059608 4699.655273 95.086021 11736.595703 96.090179 1006.63855 107.086716 1060.124878 109.101593 9260.52832 123.118103 1595.842041 134.193222 938.560486 148.087814 972.353088 150.103775 2154.114014 155.976044 1045.228149 169.087906 1068.217041 183.174393 7499.705566 194.948059 1004.526245 195.020386 1131.337769 203.144669 1735.282715 230.143311 938.018616 232.170868 1534.578247 237.188217 1336.952026 238.453781 1439.710083 254.21669 1073.104614 256.266174 1351.028442 271.171112 1303.251099 271.209076 1190.580811 271.321625 2231.782227 272.151733 1068.827881 272.295105 11301.271484 273.098785 14744.084961 273.145599 1081.637207 273.188965 9346.15332 273.220428 10844.005859 273.301483 2201.376953 274.101532 1033.21814 274.274109 35642.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016339962 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339962 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339962 SCANS=1557 76.039986 18732.427734 76.076271 1151.068848 79.054825 6806.026367 81.07045 54786.230469 82.073639 2288.778564 83.049652 4838.033203 83.086105 41978.617188 84.089462 1565.313354 85.065292 9315.341797 85.101753 38540.414062 85.412621 1141.387817 86.104797 1301.526489 90.055466 1200051.125 91.053726 6638.151367 91.058861 45210.191406 92.059662 2089.837891 93.070351 20197.222656 94.073647 1532.387207 95.049629 5491.429199 95.085938 103844.921875 96.089233 6676.294434 97.065056 9672.796875 97.101547 39334.507812 98.10498 2881.410156 99.04451 2891.433838 99.080765 7823.500977 101.060326 5015.760742 104.070992 42429.871094 105.069473 10198.552734 107.085854 25063.5625 108.089272 1909.781128 109.065041 5509.253418 109.101471 62775.210938 110.104843 8162.517578 111.080719 6856.027344 111.117149 13434.457031 113.060371 1320.997681 113.096581 4142.983398 115.039444 1947.880371 119.085701 16100.607422 120.088898 2339.905029 121.101501 25556.587891 122.104515 4577.927734 123.080482 5863.071289 123.116959 24657.443359 124.120331 4131.019531 125.096527 12466.189453 125.132698 1735.349243 127.075272 2184.95166 127.111977 2283.056152 129.070038 1396.706177 129.091339 1531.86499 129.127853 1233.220581 131.085602 6622.412109 133.101151 18125.658203 134.104492 1579.631592 135.080521 2688.811523 135.116714 18289.439453 136.120163 2288.57959 137.096207 5119.15918 137.132416 7458.788086 139.075165 1340.260376 139.11203 6189.547363 139.158142 1242.973389 140.115341 1410.189575 141.09111 5338.126465 143.085739 1493.021973 143.105713 1359.368042 145.101089 6837.747559 147.080887 1151.201416 147.116837 15171.828125 148.119919 1257.858643 149.095932 2127.83252 149.132172 9198.463867 151.111938 2651.980713 151.148499 4529.114258 152.115448 1409.728027 153.091034 1841.556152 153.127502 5646.276855 155.085815 1219.639526 155.107162 5112.856445 157.101364 5042.756348 159.080124 2338.337158 159.116821 7680.856934 161.096542 2042.917358 161.132629 9299.782227 162.135834 1821.174683 163.111771 2503.36499 163.147919 28897.095703 164.152283 1439.306152 165.127548 1785.811279 165.16391 2593.179443 169.1008 1262.287842 171.11705 2631.306641 173.132126 18608.044922 175.111633 1477.761108 175.148239 7829.550781 177.164276 2771.519531 181.158493 13575.181641 183.117188 4264.577148 183.174347 23740.75 185.131989 2608.385498 189.11232 2422.859863 189.163757 5100.146973 190.205597 1160.892456 191.070633 1349.256836 191.142822 5021.794922 191.179749 2658.168213 193.194931 2239.126709 197.13118 1618.458496 197.18956 1599.764038 199.148819 2331.722168 201.163925 1480.010254 203.070267 1356.512573 203.144012 2764.156982 209.153107 1743.329834 209.613953 1253.685791 213.126312 1820.733032 213.163635 1747.141235 215.143097 1970.723877 215.179489 6587.830078 217.161453 1307.173584 217.195251 15135.200195 218.198029 5985.152344 227.163025 1752.717529 227.200653 4182.801758 235.205444 12645.131836 236.208344 2562.63916 237.18454 1650.79541 237.220169 1458.674683 245.173676 2440.053223 255.174225 1997.61438 255.210266 7014.470703 271.203735 4264.035156 271.229065 2169.857422 271.318787 9020.486328 272.222687 22515.210938 272.258057 209146.375 273.146881 4776.856934 273.181885 7766.759766 273.20462 13032.678711 273.223602 16529.564453 273.261353 43937.585938 274.181671 2689.05249 274.273865 15857.492188 END IONS BEGIN IONS TITLE=CCMSLIB00016339963 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339963 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339963 SCANS=1558 77.69487 1197.094849 78.116608 1257.22937 79.744026 1692.917358 85.10141 2570.896973 90.055008 153254.1875 92.101318 1110.106445 95.085518 4767.14209 97.101715 1445.532959 109.101295 2901.916016 254.247223 2693.010742 272.220703 1609.893433 272.295074 5802.293945 END IONS BEGIN IONS TITLE=CCMSLIB00016339964 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339964 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339964 SCANS=1559 81.070534 8237.87793 83.086067 6315.168457 85.101807 13586.40332 86.10453 1437.522095 87.044357 1576.990112 90.055443 554490.9375 91.0532 1638.121704 91.058708 19596.501953 95.085922 23996.246094 96.08934 1385.841309 97.064987 1605.237183 97.076172 1353.823486 97.101448 2274.861816 108.661385 920.781006 109.076591 1240.024902 109.101418 16772.824219 110.071472 1704.56897 110.104553 1000.147522 111.080254 1852.265747 112.087067 3668.179443 121.06546 1039.909668 122.070877 1284.762451 123.092415 1145.495239 123.117172 5324.926758 135.080124 1391.410889 136.087204 1674.150269 137.081055 1346.250854 145.101074 1129.632202 146.997925 1167.049316 148.086334 1570.86853 149.08197 1744.177124 149.094208 905.220764 149.13353 1180.007202 150.102585 10209.350586 163.097763 2239.923584 163.111343 932.93219 165.008408 2288.861572 171.900665 989.596741 174.00856 6058.518555 175.279358 999.449524 176.091446 1404.877808 177.163498 967.232971 183.174393 8684.000977 190.109421 1234.475708 190.431412 832.483276 198.01329 1149.616089 201.163956 1336.78064 217.158691 1317.92041 225.626968 857.239258 230.139679 1372.251099 232.155762 1740.429443 255.210587 1176.817505 271.2052 2190.341309 271.244934 4092.891113 272.159546 5061.230957 272.220764 11415.101562 272.253571 1889.09436 273.093781 12164.958008 273.185608 4058.204102 273.221008 89759.445312 274.095184 950.172363 274.135986 1329.600342 274.178589 1772.401611 274.224976 9086.702148 277.246887 1191.411377 END IONS BEGIN IONS TITLE=CCMSLIB00016339965 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339965 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339965 SCANS=1560 78.490997 1053.813721 84.961021 4054.47583 87.04554 1041.920044 88.819717 955.086365 90.050316 4377.450195 90.055443 69686.710938 90.978096 914.994934 91.05938 1774.755371 95.086876 1952.297852 109.101891 859.899048 123.117271 896.094604 150.790924 898.392578 192.913269 5410.005371 208.957687 1175.972168 210.924118 1514.947144 220.907333 1631.312256 238.919037 1158.021851 248.903854 1945.653076 250.941467 1421.180664 266.914337 2175.037598 273.097839 3616.497559 273.141235 1649.629639 273.171783 10282.233398 END IONS BEGIN IONS TITLE=CCMSLIB00016339966 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339966 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339966 SCANS=1561 81.066849 825.904297 81.07103 3467.072998 83.08699 4169.403809 85.102463 4141.000977 88.07692 1356.290161 90.050232 3810.085938 90.055489 76586.734375 91.05928 1913.041382 93.875885 902.920654 95.086014 8725.967773 97.072411 848.210754 97.101791 1561.896606 101.054314 846.469177 105.071617 961.081482 106.087479 1111.998169 109.102638 6285.455566 123.117889 1371.154785 148.089371 1010.029663 150.104431 2069.092773 159.119186 1044.460938 160.802505 839.304199 183.177368 4445.605469 203.145248 1351.581909 209.56044 1040.589966 210.045364 1061.618042 220.926208 1057.628662 230.143143 935.064819 230.249878 1301.906372 255.214996 1229.478516 271.321716 1439.533813 272.178162 1246.813721 272.299011 4162.199707 272.69043 1870.079102 273.098969 12806.253906 273.167664 3385.08374 273.190186 8002.834961 273.226013 9337.239258 274.073425 904.712463 274.101288 1403.443604 274.273895 43299.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016339967 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339967 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339967 SCANS=1562 83.086784 800.621033 84.960777 3609.896729 85.102226 962.342651 87.044922 1220.634033 90.055496 62816.683594 91.059067 1430.713623 95.086617 1742.353271 104.296837 851.494202 109.102585 1067.990601 150.103439 1791.833496 167.623245 892.780029 183.176102 1251.918701 186.690704 1010.801453 192.913498 4363.562012 210.922485 1196.415527 220.907364 1341.535889 224.919235 1074.350952 238.921585 974.37738 246.427917 1050.506958 248.905914 1137.171875 266.912415 1194.65918 273.225677 1159.532227 END IONS BEGIN IONS TITLE=CCMSLIB00016339968 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339968 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339968 SCANS=1563 81.071259 3858.434814 82.922295 900.064453 83.086349 2360.363037 85.06617 869.089111 85.102562 5846.692383 88.076912 1084.918335 90.050247 5337.524902 90.055458 99720.140625 91.059616 1663.328979 95.085938 11410.506836 96.872963 1015.395691 96.88002 1050.547729 97.102348 1809.901245 106.087265 1126.18689 109.101456 7119.875977 110.133324 1024.228027 123.118263 1040.440063 124.087738 1136.505249 128.667053 959.882385 141.549988 906.172546 148.087784 1075.210815 150.10437 1310.091187 166.83519 857.533813 183.176941 3869.995361 203.145569 1971.355103 230.14238 1867.103638 232.169434 1790.653442 233.081451 1116.804932 246.457581 911.596191 256.266235 1315.871948 271.172424 1294.727417 271.322021 1674.528076 272.152344 1755.695312 272.225525 1858.456299 272.267944 1493.81897 272.298889 5480.132324 273.099091 15386.332031 273.151703 1341.333374 273.192169 7361.839355 273.225586 6878.023926 274.100891 1149.718384 274.192596 1155.723755 274.227692 1208.585815 274.27359 31240.949219 END IONS BEGIN IONS TITLE=CCMSLIB00016339969 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339969 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339969 SCANS=1564 76.040604 8804.563477 76.076935 1159.42627 79.055351 1781.254395 81.070412 23265.263672 82.074417 1683.452637 83.086067 17628.873047 85.066154 6832.642578 85.102562 21884.554688 90.050186 38252.425781 90.055458 735701.3125 91.05883 23164.136719 92.059891 1498.981934 93.071274 7057.871094 95.080498 2623.612793 95.085968 51109.816406 96.090172 4510.615234 97.066124 5155.861816 97.101646 13096.71875 99.081055 2698.302002 100.084732 1085.846191 105.071205 6176.575684 107.087029 10415.397461 109.065849 1788.017334 109.101448 28186.326172 110.10582 2275.688232 111.081146 3230.658203 111.118011 1708.318726 113.09726 1237.183838 115.040321 1533.042969 115.077255 1240.045532 118.816605 1055.183716 119.087181 6407.582031 121.101471 9390.625977 123.081863 1720.072388 123.116898 10969.847656 125.097664 5829.321289 127.076698 1706.697876 127.660515 1201.52063 131.086761 2340.532715 133.102829 5667.694336 135.082001 4773.955566 135.118607 8109.591797 137.133759 1275.449585 139.113419 2084.19458 141.09259 1196.536743 141.128632 1362.001831 143.087051 1684.726318 145.103027 5368.773926 147.081238 949.50769 147.118683 6678.828125 149.134293 4166.796387 151.113174 1047.348755 152.118027 1148.168091 153.092789 1592.13501 155.107742 1628.532593 157.102905 2021.838135 159.081848 1359.842896 159.116821 7884.991211 161.096954 1340.926636 161.134811 4331.597168 163.148163 9296.327148 171.118683 3713.662354 173.134613 6181.621094 175.11348 1517.42334 175.149612 2386.020752 177.583664 1156.045532 181.159775 2442.082031 183.17421 12689.791016 184.179596 1567.229858 185.134384 1694.370361 189.113846 1488.936279 189.129837 1468.48645 189.166321 5442.395508 191.071808 1267.36499 197.13414 1476.555298 203.071472 1346.634155 203.145264 1891.414429 209.193008 1416.421265 213.130615 1499.604614 213.16568 3413.665039 215.146317 1574.8396 215.182358 5495.644043 217.197754 2390.753906 227.14386 1403.664429 230.250153 1433.02771 235.208786 1423.813599 237.18811 1430.786987 240.231628 15715.866211 241.239853 5795.330078 245.228928 1974.007568 254.251022 1368.439575 255.140701 2320.078125 255.179016 1778.073486 255.215195 5086.524414 271.209778 4373.700195 271.277588 5724.072266 271.318512 36261.28125 272.171539 1934.121948 272.223511 12892.526367 272.299042 2918.324707 272.326691 6813.935059 273.149994 12481.34082 273.187897 11018.291016 273.225067 18455.601562 274.157227 2025.415894 274.185181 4821.270996 274.27359 13862.581055 END IONS BEGIN IONS TITLE=CCMSLIB00016339970 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339970 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339970 SCANS=1565 77.510483 753.377258 81.071007 1736.315796 82.105957 857.472473 83.086662 1104.710327 85.065826 1462.927734 85.102379 2073.752197 88.076935 1994.233521 90.050423 3245.377686 90.055458 48633.203125 91.059906 1072.658325 95.085983 6774.704102 97.102242 1062.146484 106.08799 1740.997192 109.102684 4469.53125 121.103096 1015.956543 124.088531 1017.679504 148.08783 972.865356 150.102951 7864.383301 203.145706 1538.596436 215.108368 924.139587 230.141708 1310.534546 232.157318 1383.666748 256.266296 2063.298828 271.169891 1570.869507 271.322357 1761.061646 272.151703 1105.168579 272.17807 1318.876953 272.26947 1001.400757 272.298859 5149.718262 273.070862 1504.965088 273.099182 7521.860352 273.149139 1001.82843 273.194794 7375.900879 273.225891 6418.272461 274.273743 54583.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016339971 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339971 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339971 SCANS=1566 75.121033 1377.79248 81.070374 7995.872559 83.086136 5048.772949 85.101723 9053.169922 89.35334 1224.716797 90.055565 233529.375 93.07048 2347.577148 93.415176 1480.875488 94.705597 1235.368164 95.086098 20537.599609 97.101616 1487.596313 105.410713 1394.420288 107.086067 2401.805664 109.101669 14935.553711 121.101715 1555.395752 121.485924 1376.095337 123.117149 4410.953613 133.101807 1764.678589 135.117386 2108.099121 170.106125 1745.682373 172.122192 1638.748291 174.135696 1693.22168 183.174088 7229.550781 184.119446 1956.737549 188.483582 1383.051392 191.963318 1424.861572 197.095184 1543.68042 204.192825 1390.008911 212.152649 2564.11377 212.201126 3445.981689 226.167786 3198.375 240.196167 2693.111572 254.161514 3214.145752 255.231873 6217.328613 272.142273 2182.089844 272.171936 20499.0 272.203705 8532.014648 END IONS BEGIN IONS TITLE=CCMSLIB00016339972 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339972 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339972 SCANS=1567 78.008553 909.947144 81.07106 2068.195068 82.074455 784.905884 83.086624 3518.396973 85.06572 865.542297 85.102592 7033.226562 87.954346 803.889465 90.047745 4061.468994 90.050201 6528.259766 90.055374 115988.90625 91.059563 3928.029053 95.085899 13135.62207 97.102058 1076.877441 103.691696 837.606506 108.270149 792.039673 109.102554 8533.543945 111.081902 942.850891 123.118217 1871.466064 150.104416 3918.55542 183.177048 5645.566406 184.179199 1469.300171 186.129669 1484.45105 203.144287 1652.88269 230.142212 1294.561768 240.235672 6126.236816 254.250153 1817.204224 256.265564 1171.280029 271.173126 1397.208984 271.206421 1200.250854 271.325897 1269.588745 272.124329 1553.18335 272.151917 2296.932373 272.177307 1303.527832 272.23233 1087.988647 272.298676 4828.272949 272.327332 1160.752319 272.689575 2596.003662 273.098846 14963.573242 273.18927 7284.011719 273.2258 10014.75293 274.273346 27786.435547 END IONS BEGIN IONS TITLE=CCMSLIB00016339973 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339973 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339973 SCANS=1568 75.502014 1004.633789 84.960785 1898.312378 87.045166 1928.471313 90.050568 2682.037109 90.055489 49029.195312 91.059814 1089.682861 95.086639 922.930359 102.972054 1087.665161 120.284706 903.812073 174.902725 1219.096924 192.913391 4042.874268 210.923126 1783.614258 221.342972 1062.991821 232.930664 1985.086792 238.919601 3708.753906 248.903397 1677.280151 250.94194 1696.297363 252.355362 933.300659 266.913055 3245.858887 273.100128 1486.90332 273.132172 1316.655396 273.223053 1614.727783 END IONS BEGIN IONS TITLE=CCMSLIB00016339974 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339974 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339974 SCANS=1569 82.530388 950.069214 84.961098 4090.75 87.045433 1255.508057 90.050461 3396.27124 90.055496 56234.875 91.059387 1661.533447 94.79554 971.099121 95.086708 1650.224243 109.103104 1097.28064 150.103943 1328.280884 174.901688 1305.920288 192.913406 4468.42041 210.924271 1061.357422 211.326523 880.33252 220.802994 1081.184204 220.907516 1113.052246 230.14415 1364.895752 231.507233 926.614868 232.930832 1330.496948 238.919846 1244.89624 248.904251 3772.310059 266.914429 1738.117432 272.151672 1315.352295 273.096313 1499.022827 281.385742 909.631409 END IONS BEGIN IONS TITLE=CCMSLIB00016339975 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339975 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339975 SCANS=1570 79.410431 823.213501 81.045135 1016.716064 81.07029 4272.960938 83.060699 1029.395996 83.085938 3843.847168 85.076324 1421.048218 85.101707 4263.983887 90.055428 252933.4375 91.058792 7169.720215 91.72451 842.932495 93.070473 1017.092773 95.06057 1279.641235 95.085861 10382.037109 96.089325 1423.037964 96.852852 938.271606 97.065247 2044.597534 97.101555 2287.177002 98.071121 1048.952637 107.085945 1476.352051 109.076103 1820.253296 109.101372 9947.486328 110.071609 4379.737305 111.08046 4202.76709 111.091957 1485.032349 112.086945 3551.027588 113.791283 924.806274 117.182503 1015.002808 122.071693 1040.684937 123.090347 1039.040161 123.116653 1415.298462 124.086906 2039.580078 132.632172 888.807678 134.071945 1381.7229 135.080307 2319.275391 136.086945 1505.363281 137.082169 1020.599121 145.923325 969.558044 146.997406 1635.485107 147.065353 1175.413086 148.086868 1294.79834 149.082092 1676.615234 149.095001 1448.438721 150.102478 14199.8125 163.098557 1393.902466 163.111618 2294.944092 165.008133 7340.269043 165.1129 1188.725342 174.008499 8737.90332 175.098099 1370.906982 177.164108 1204.889648 183.174393 4478.5625 189.113754 1857.692017 190.109848 1215.283081 190.190887 1016.217773 201.163864 4357.046875 203.143402 4736.329102 231.136169 1672.784546 232.156082 1799.436768 255.209915 1365.968262 258.196655 1189.343384 271.20578 4031.316895 271.246155 2258.512695 272.160828 5393.37793 272.221313 4547.394043 273.094788 10039.382812 273.186249 5145.416016 273.220978 112575.273438 274.140747 1054.075806 274.223907 12346.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016339976 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339976 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339976 SCANS=1571 78.301605 862.266846 81.070808 3021.636719 82.065536 957.281067 83.060905 1235.605469 83.086342 1539.863159 85.076263 982.235962 85.101707 5100.561035 87.044914 1012.560059 90.055466 207268.359375 91.053551 1342.097168 91.058823 7603.173828 91.853058 933.630066 95.060654 1083.625366 95.08606 8656.201172 96.089554 1257.102173 97.065147 3559.269775 97.076431 1485.184326 97.101639 1558.216431 98.071815 1070.028687 109.076317 3503.253906 109.101662 7563.708008 110.071632 3634.640381 111.080276 3884.487793 111.091652 1039.771362 112.087105 2053.0896 114.350006 1133.624146 121.064804 1498.989624 121.101265 1596.15564 121.190346 867.770813 122.071274 1607.073853 123.117432 3432.750244 124.086922 1336.408203 125.081711 904.514282 134.071121 868.184753 135.080475 1850.668457 136.086914 1489.813354 137.082397 1256.50293 143.085266 973.014526 145.100815 1364.052734 146.997238 1731.43457 147.066116 1021.263123 148.085709 1434.716553 149.082138 2231.814941 149.094925 1339.747681 150.083694 896.040405 150.102615 15297.293945 162.102661 1598.390137 163.0979 1654.012817 163.111603 1461.107422 164.093872 914.216858 165.008224 9993.795898 165.113953 1038.333252 169.951187 1093.557617 174.008499 10485.138672 175.005142 908.924011 175.097183 1283.13147 175.148056 963.469482 178.108047 1239.279053 183.174957 3293.605469 188.09314 1550.498779 189.113159 1580.888794 189.12822 1157.50708 190.108322 1550.277954 192.431046 913.514832 201.163162 4610.100098 202.109344 990.954407 203.143494 2274.799805 230.964645 1235.603516 232.154541 1167.497681 258.197968 1030.244385 264.23822 1110.928589 271.20517 4685.862793 271.245636 3899.717041 272.157928 4676.950684 273.092926 9482.933594 273.18576 4896.716309 273.221039 110988.03125 274.137817 1371.456909 274.178741 1867.294556 274.224213 11636.478516 END IONS BEGIN IONS TITLE=CCMSLIB00016339977 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339977 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339977 SCANS=1572 81.070427 4853.680664 83.060822 1470.886841 83.086113 4911.10498 85.101723 7947.597168 86.747009 917.565002 90.05545 274797.9375 91.058762 10448.338867 91.173058 860.622375 95.08593 12110.864258 97.065308 3587.744141 97.101494 1976.937378 98.071915 1300.210449 107.085861 1140.922485 107.734856 940.605774 109.076378 1584.547119 109.101555 8010.824707 110.071167 2218.283447 111.080872 1593.570557 112.087311 1953.409912 119.08567 1138.134644 121.064178 1014.607788 122.071068 1666.973022 123.117035 1715.088013 124.086823 1026.397339 127.02565 975.443176 135.080353 1652.862427 136.086304 1528.417358 145.087769 968.496216 145.100143 1003.130615 146.997406 2030.155518 148.087585 1232.953369 149.082275 944.453369 149.095779 1278.986328 150.102554 16883.503906 151.097397 1166.234253 161.082245 1216.852173 162.103348 1094.407471 163.098175 1413.315308 163.111313 1208.220703 165.008011 8374.892578 165.113556 1302.104126 173.082077 964.688843 174.008362 8118.403809 175.098083 1067.191895 183.174667 5482.929199 189.113541 1211.031494 201.163757 4632.493164 203.143188 2397.778076 204.12352 1384.227905 206.17453 1467.144653 230.139587 1549.890503 232.155518 2034.757935 250.728867 1107.821533 255.210999 1697.338135 258.197968 1156.516968 271.205353 5345.460449 271.244232 1742.074097 272.125 962.198486 272.159851 1870.926758 272.220154 4229.133789 272.252686 929.529419 273.093842 9883.509766 273.220978 95355.40625 274.224701 14450.249023 END IONS BEGIN IONS TITLE=CCMSLIB00016339978 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339978 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339978 SCANS=1573 77.005981 3714.175049 79.054359 3647.46582 81.070084 80837.507812 83.085716 70513.734375 84.088921 2861.23291 85.065018 5442.138184 85.101326 135241.46875 86.06002 6021.642578 90.055031 5653571.5 93.069939 4686.57666 95.049454 4190.749512 95.085556 237293.9375 96.088539 4096.19873 97.101166 26663.214844 99.080635 3466.595703 99.116898 5595.819824 101.059364 3303.892822 102.055679 2673.207031 104.070679 28502.691406 109.101273 149535.828125 110.104431 3293.656006 111.11702 2757.827637 119.085442 2678.683594 121.101456 4201.603516 123.116859 34034.101562 124.1203 4154.833496 125.895798 2457.348389 137.133163 4238.558105 147.116882 3149.02832 160.120712 2953.313965 161.09549 3021.380859 162.136414 3606.391357 165.164261 13519.142578 171.116165 2805.789307 172.11972 4024.469238 174.134949 3663.523193 175.015671 55160.304688 183.158051 4549.059082 183.174484 87724.640625 185.133057 3321.66333 186.135056 2767.287598 198.40126 2147.836914 212.152054 4509.72168 213.127655 7150.787109 214.166092 2929.371826 226.168259 3376.450195 231.138229 28628.824219 231.175247 6146.74707 240.110779 9442.756836 244.175842 2671.925293 254.160995 8258.835938 254.208847 4418.019043 254.249268 4899.98877 254.283585 5866.837402 255.115707 2702.205566 272.169617 32845.871094 272.200226 50709.355469 272.22226 75517.9375 272.25885 133015.375 272.292419 5456.221191 272.320557 23106.755859 END IONS BEGIN IONS TITLE=CCMSLIB00016339979 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339979 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339979 SCANS=1574 81.677353 848.023132 82.916679 863.810059 84.961151 4243.451172 90.050545 1789.370728 90.055458 26221.662109 95.086555 1110.431885 102.897476 846.377625 150.104248 3813.562256 182.799377 900.948181 183.177948 855.603699 188.258652 1090.120728 192.913345 3431.232422 210.923538 1002.057556 220.907516 1914.885742 232.930359 2990.883545 239.002197 979.404358 248.903366 1991.208374 256.727448 1000.463684 273.096497 2292.473633 END IONS BEGIN IONS TITLE=CCMSLIB00016339980 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339980 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339980 SCANS=1575 84.961067 4254.637695 90.050453 2519.643311 90.055458 48362.863281 91.05986 1126.959839 95.086746 1795.706177 109.102257 1107.655396 116.35173 869.8526 123.013092 897.236572 145.804016 1004.075867 174.902313 1173.453003 192.912323 2242.077393 209.996475 1012.604492 210.923676 3585.713379 220.906967 1251.03772 238.919159 1468.791992 251.093964 1186.356445 266.915161 2007.480103 273.097473 3983.853027 END IONS BEGIN IONS TITLE=CCMSLIB00016339981 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339981 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339981 SCANS=1576 77.420723 829.161743 81.070885 3805.465332 83.06147 1769.765991 83.086868 1158.299927 85.102264 986.715698 90.050499 3174.017822 90.055489 65196.835938 91.059212 2832.203369 95.061707 1051.125366 95.086922 4354.937012 96.056564 1000.286194 97.066139 4051.988525 109.077179 3680.24585 109.102585 4011.689209 110.072937 5216.039062 111.081871 4521.389648 111.092743 1058.053833 112.088165 1395.075317 115.521706 964.695618 121.065674 1313.828491 121.077003 1127.606323 124.088257 3294.901855 135.081985 1525.755249 136.088394 1876.822876 137.083572 951.117065 146.999313 3531.127686 148.073624 917.312866 148.088333 1491.085693 149.084534 1808.64624 149.097748 2099.593262 149.180161 1079.670776 150.102509 15526.180664 159.118958 1350.07019 161.135544 1031.935791 161.970474 912.20813 163.099197 1517.376221 163.113144 947.714966 165.00856 9240.705078 165.114441 1021.189392 171.768021 995.567688 174.011353 8571.378906 175.005173 985.614014 175.100037 1057.331909 177.117157 1096.63916 177.165741 1336.3302 190.111053 1385.217529 201.166275 4968.378418 203.146042 4230.216309 204.128677 1379.21814 230.143311 2174.763428 231.13829 2017.828491 232.072876 3781.700439 232.15918 3793.430176 271.208374 3080.437744 271.25061 1156.203003 272.164398 5292.565918 272.213623 4055.362061 272.262939 1341.602051 273.099274 14663.953125 273.163635 4095.045654 273.191711 9141.855469 273.221069 99743.632812 274.179718 1222.221313 274.224213 11034.924805 END IONS BEGIN IONS TITLE=CCMSLIB00016339982 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339982 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339982 SCANS=1577 81.066925 1016.658508 81.071159 5849.524414 83.086792 4186.185547 85.066467 1027.580444 85.10173 7212.712402 90.047844 4112.353027 90.050209 6639.212891 90.055443 131931.859375 91.059708 5772.884766 95.085915 14243.635742 97.102417 1835.24353 104.51429 1023.946411 107.086578 1321.611816 109.101379 8752.75293 114.255264 1028.094238 123.118156 1722.427002 124.08831 1302.790649 124.817917 942.312073 143.087662 1066.256348 145.851486 994.816101 150.104309 4148.609375 183.176804 7992.818359 186.129501 1266.480225 203.145584 1974.850342 230.142761 999.927124 233.0802 1262.389404 237.186981 1360.386597 240.755005 1224.424438 256.267181 1223.222656 257.215424 1203.796509 271.169373 2120.805664 271.208771 1417.650391 271.323181 6188.389648 272.126709 1430.353516 272.151917 2114.576904 272.17746 1952.535034 272.294403 8640.62207 273.098663 13774.773438 273.147827 2464.858643 273.190826 9770.069336 273.226135 9077.435547 273.301514 1389.656128 274.101898 1190.531128 274.1922 1201.862183 274.22879 1234.218628 274.273712 33820.261719 END IONS BEGIN IONS TITLE=CCMSLIB00016339983 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339983 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339983 SCANS=1578 79.055481 1671.542358 81.07045 22346.537109 82.074585 1387.750366 83.086067 17218.214844 84.089958 1760.360352 85.066154 1775.793335 85.102539 6941.521973 88.076752 1033.789917 90.047707 9734.922852 90.050285 14389.364258 90.055443 261255.96875 91.059769 9629.30957 93.071159 4254.74707 95.085991 36910.277344 96.090263 5769.166016 96.853752 983.481995 97.102699 12549.152344 98.105507 1581.893677 105.070831 1261.224854 107.08699 3898.689941 109.102684 25050.341797 110.106049 2089.175781 111.08168 957.334961 111.118393 7642.848145 112.121437 1081.876587 119.087059 1328.742188 121.095337 885.686035 121.102829 6098.730469 123.116951 9230.772461 124.121674 1380.810059 125.133461 3534.501709 129.134521 1008.499207 133.102371 1760.47876 135.117294 8164.230469 136.121216 1355.893555 137.134186 4207.125977 138.137314 997.079834 145.102249 1503.866333 147.118301 1286.092285 148.088486 1162.973145 149.134415 1254.927002 150.104446 4488.387695 161.134247 1730.947021 161.873367 910.684937 174.128052 1221.552368 175.149948 1072.795044 183.118134 1099.159302 183.177567 4450.580078 203.14505 2186.390869 207.213013 3901.32666 208.217224 1515.142578 213.168671 1036.711426 213.196411 1173.054443 214.161194 1575.310791 217.198425 4387.447754 218.200577 1169.19165 225.224014 1316.539185 230.142227 1785.117188 235.209747 4521.858887 245.231888 1049.449707 271.170563 1698.409912 271.227478 12110.984375 271.321411 1442.961182 272.152466 1675.7677 272.176147 2330.588135 272.204163 6973.572754 272.227448 10133.770508 272.270721 952.743835 272.29892 5039.537109 273.094604 18432.210938 273.187958 8278.109375 273.222748 11851.019531 274.100067 1484.378052 274.274078 27388.441406 284.711151 952.885864 END IONS BEGIN IONS TITLE=CCMSLIB00016339984 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339984 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339984 SCANS=1579 76.039902 17970.865234 79.055489 13083.378906 81.066109 3795.038574 81.070419 60648.414062 82.074219 4902.662598 83.08152 2254.292725 83.086021 37649.167969 84.090103 2097.92627 85.065262 15204.21875 85.101685 41608.777344 86.105621 2753.672119 90.055428 1516345.125 91.047546 1059.914673 91.053642 7647.39502 91.058731 49473.378906 92.059998 2195.952393 93.070381 16862.96875 94.354446 1113.463135 95.050232 2294.906494 95.080444 5530.982422 95.085907 96301.695312 96.090218 9120.286133 97.059509 3329.591064 97.065201 56022.535156 97.101562 26841.894531 98.069313 4785.786133 98.105217 1808.627441 99.045181 2660.981445 99.080635 9590.69043 100.076569 1766.916992 101.060638 2461.713135 105.070297 9976.061523 107.085754 19462.693359 109.0662 6027.511719 109.094635 3845.302246 109.101402 65506.734375 110.10463 10351.255859 111.082199 5339.277832 111.111244 2056.892334 111.11837 7705.520508 112.121323 1323.07666 113.060989 1310.286255 113.097565 2559.737793 114.878639 1049.012451 115.040215 2335.88916 115.076805 1565.197266 117.07122 2671.509766 119.085564 13585.772461 121.066254 1615.202637 121.101357 17858.150391 123.081161 2006.744995 123.116867 32432.775391 124.121689 4745.243652 125.097786 6288.838867 126.100449 1312.893066 127.07621 1350.374512 127.103287 1956.481934 127.111855 13749.113281 128.116409 1675.27832 129.091934 1301.742676 131.087219 6304.127441 133.102829 12285.291992 134.105911 2438.074951 135.081772 2292.056885 135.116806 16795.984375 136.121384 1852.712402 137.097061 2437.523926 137.133942 7191.96875 139.076736 1254.493408 139.113144 2595.292969 141.09201 2067.576904 141.127258 38017.042969 142.131927 3987.388184 143.035416 1600.663208 143.086716 3957.29541 145.101547 8213.668945 146.106659 1243.731079 147.067612 1254.226318 147.116669 16115.520508 149.097595 2201.123291 149.132385 10139.588867 151.113098 1504.025391 153.092758 1798.699951 153.128845 4267.230469 155.10849 5981.741211 156.112244 8216.416992 157.102264 5281.637695 157.114471 7861.362305 159.082245 2280.002441 159.118912 18436.59375 161.098068 6441.594727 161.134842 8990.879883 163.113129 1374.244629 163.150284 9251.883789 165.165222 2496.634033 167.144684 1755.618286 171.119049 5823.907715 173.096558 1497.352783 173.132599 8383.089844 175.150345 7577.512207 177.166046 5087.006836 181.16124 5963.202637 183.174271 28443.482422 184.180161 5024.174805 185.098267 1353.180054 185.134506 4886.560059 187.149857 2821.695557 189.093735 1579.098389 189.163559 18536.023438 190.170395 1398.380737 191.144623 1919.214844 191.179504 8319.597656 193.197647 1935.672729 195.176743 1568.736816 199.114838 1554.355835 199.134964 1579.119141 199.151108 6192.20166 201.166901 2202.810791 203.07402 1710.764648 203.145111 1903.087891 203.181854 2401.560547 209.191803 2001.337646 211.150024 2580.467285 211.208298 1659.015869 213.129852 2049.294434 213.167068 6721.885254 213.186874 4738.894043 215.14592 2672.746582 215.18251 14118.935547 217.161652 2408.149414 217.196991 4224.034668 218.199905 1392.539307 219.175613 1222.09668 219.213257 5165.965332 225.214767 2746.478271 227.181641 3911.101074 229.197723 1596.63916 235.17421 1259.067261 235.208374 2089.511475 236.2108 1405.577637 237.185028 18853.710938 237.223846 1469.615356 238.190674 3861.523438 254.215576 5864.330566 255.142029 5118.474609 255.174988 3273.368164 255.217255 13180.84668 256.200073 1940.81311 257.21463 1775.274048 271.170166 1565.220581 271.318481 20863.65625 272.173553 2537.872559 272.225891 30638.425781 272.261841 7376.771484 272.297607 1905.67749 272.325867 4832.705566 273.149292 13450.067383 273.189484 15318.025391 273.226044 48147.492188 274.156281 1656.867554 274.185059 4125.416504 274.229065 2763.108643 274.273865 18994.482422 END IONS BEGIN IONS TITLE=CCMSLIB00016339985 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339985 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339985 SCANS=1580 81.071175 3817.211914 83.08667 1757.076416 84.960907 1330.40918 85.065956 1329.397461 85.102539 5793.417969 90.055443 97338.25 91.059517 2089.980225 95.086082 10539.277344 97.102348 1775.564819 109.101585 7408.096191 109.681465 1114.694702 119.086441 821.740845 121.102158 1020.897339 123.118484 1377.596924 124.088181 1513.697144 149.071426 1022.101868 150.104309 4394.707031 183.176529 3931.162109 203.146179 2113.320312 230.141739 1994.904785 232.170395 2170.665771 254.282867 1046.44751 262.52951 1030.430298 271.208618 1289.128052 272.151062 2140.934814 272.299133 9243.274414 273.098694 17422.746094 273.156372 2712.126465 273.188873 8665.358398 273.225464 12390.360352 273.266388 1071.626465 273.300995 1666.043091 274.273682 31169.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016339986 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339986 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339986 SCANS=1581 81.070953 931.91394 84.955956 1038.216309 84.960953 3666.454834 90.050385 3271.428467 90.055473 66276.78125 91.059479 1537.811279 95.086708 1623.324951 109.102394 1379.585327 150.104172 1482.016113 166.996216 1253.122314 182.991898 1018.940674 192.517685 794.146179 192.913895 4062.035889 195.68544 823.965881 204.626434 1202.4021 210.922516 1329.449707 220.908585 1295.472534 232.929642 1557.651978 238.918655 1088.054565 248.902481 2712.574219 250.942108 1257.141846 251.091492 1037.967896 256.455505 1010.191895 266.914124 2123.888672 272.22467 1175.588501 273.099731 3964.806885 END IONS BEGIN IONS TITLE=CCMSLIB00016339987 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339987 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339987 SCANS=1582 84.960655 2731.202637 90.050194 4132.685059 90.055428 67393.859375 90.977905 1399.271484 91.059082 3120.744629 91.74675 1119.802979 95.086952 1990.321289 107.616859 823.892822 109.102112 3061.825195 122.963554 870.644165 150.103378 2748.812988 192.91301 3962.296875 210.922577 1539.083008 220.907288 1209.273682 230.141998 1387.2771 238.920364 1032.138794 248.904266 3539.979492 266.913544 1546.146851 271.213837 1021.121826 272.154144 1551.72168 273.09787 1679.273804 273.225983 3633.996582 END IONS BEGIN IONS TITLE=CCMSLIB00016339988 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339988 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339988 SCANS=1583 80.184875 883.336365 84.961227 4662.780273 87.045097 896.424011 90.050491 3245.966797 90.055466 62880.59375 90.787407 782.346375 90.977913 1021.38385 91.059471 1521.327759 95.086708 1797.250244 109.101952 818.548157 111.94738 839.130005 150.10405 1176.828491 174.90152 975.214905 192.913422 4739.061035 210.923386 1443.294678 220.907639 1459.420532 232.929169 1233.441528 238.918823 2016.7052 248.90416 4184.442383 251.090454 1286.437622 266.915161 4304.937988 272.154022 1087.087036 273.098816 1806.515869 278.146423 870.753235 END IONS BEGIN IONS TITLE=CCMSLIB00016339989 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339989 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339989 SCANS=1584 77.042053 851.44574 80.96666 867.0979 81.071037 2187.998047 82.066307 1245.357422 83.061745 1590.694702 83.087082 1368.797729 85.077278 1692.147095 85.102348 1982.341797 90.047829 4669.374512 90.05024 7915.064453 90.055473 148182.25 91.054176 1158.984375 91.059578 4482.54248 95.085999 7151.244141 97.066208 4076.532227 98.027733 902.325195 98.072594 1553.961426 109.077599 4595.140625 109.101616 7510.461914 110.072762 5087.300781 111.081398 3868.568604 111.09285 1410.068726 112.087669 1969.040283 121.066208 1694.457397 121.102615 1432.586792 122.072464 2291.793945 123.092621 1283.936279 123.118469 1375.223755 124.088272 2013.258423 124.429428 1050.347778 125.286415 909.559387 134.072113 1256.654419 135.081696 1737.877563 136.088501 3830.070312 137.082901 1708.524292 146.07251 977.788513 146.998581 2005.977539 148.087875 2169.436279 149.083679 2012.897827 150.102448 14152.90332 151.099167 1164.317139 161.084122 1207.970825 162.104767 1210.334839 163.098862 2025.005981 164.997849 1107.677246 165.010345 5063.526855 165.114838 1291.111694 174.00885 8584.485352 177.164307 1049.819092 179.607864 1028.475708 183.176544 1869.963867 189.115173 1247.968628 190.110809 1966.53125 192.126266 1881.790894 196.36702 904.715088 201.16658 4569.75 203.146149 3930.778076 204.127991 1205.465332 213.114655 1004.958435 230.142639 1171.380371 231.139008 1279.502686 232.072754 1083.750854 232.135483 1431.766235 232.158905 3734.50415 258.200653 1431.758423 271.209259 5274.655762 271.250214 2005.052002 272.128204 998.608093 272.161774 2227.565674 272.225708 1278.545288 273.068542 1903.529297 273.099304 10148.916016 273.191467 9065.69043 273.220978 97197.320312 274.099152 1025.612183 274.143311 1696.79187 274.181091 1996.5271 274.196259 1152.128906 274.223877 11638.608398 END IONS BEGIN IONS TITLE=CCMSLIB00016339990 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339990 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339990 SCANS=1585 81.071228 3896.369629 83.0868 4565.614258 85.102394 3939.503662 88.076729 1760.731812 89.716896 892.978943 90.05014 4238.418457 90.055412 75372.085938 91.059608 2010.610474 95.085938 7321.032227 97.930801 851.234558 106.087845 1224.292114 109.102791 4791.740234 123.117996 1473.314575 150.103531 2723.286865 183.17569 3152.018311 203.145706 1337.189453 217.797775 910.843445 228.891098 1097.076782 230.142914 1694.733154 232.170349 1207.409912 255.216217 1272.725098 256.266846 4464.098145 271.171082 1856.765991 271.320587 1723.222656 272.152283 2058.737061 272.260193 1064.273071 272.298096 1888.663208 273.09433 13301.839844 273.188538 7215.486816 273.224182 4036.651855 274.19455 1354.563477 274.273682 47558.761719 END IONS BEGIN IONS TITLE=CCMSLIB00016339991 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339991 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339991 SCANS=1586 79.62249 1399.560059 81.423828 1394.80835 83.085754 1977.315918 85.101517 7670.9375 90.055084 185703.9375 95.085655 7269.363281 109.101448 7074.800293 123.117012 1430.153442 143.837555 1381.790649 254.248169 5447.161133 272.148987 1647.955444 272.222321 2322.185303 272.295013 41237.394531 END IONS BEGIN IONS TITLE=CCMSLIB00016339992 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339992 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339992 SCANS=1587 81.069771 3765.291748 81.087318 1698.207397 85.101128 2616.953125 90.054878 118565.617188 94.58168 1930.115479 95.085281 6116.749512 109.100998 6048.84668 183.174393 2207.049805 186.106155 1675.353027 END IONS BEGIN IONS TITLE=CCMSLIB00016339993 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339993 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339993 SCANS=1588 81.070473 7470.758789 83.086098 3876.581543 85.10183 10954.493164 87.044891 1148.438965 90.055481 471388.53125 91.058746 17595.248047 92.059944 1183.531982 95.086014 18724.115234 96.08947 1642.001953 97.065102 2000.215088 97.076675 1145.799927 97.102043 944.542419 99.7705 853.200623 101.187683 948.481323 101.602097 920.59436 105.969238 883.052307 109.07682 1669.202393 109.101494 11499.148438 110.071426 2306.678223 111.080414 3821.216064 111.092094 1755.127075 112.086967 3472.126221 119.086281 1374.470581 122.071602 1292.085083 123.080856 1229.284302 123.116776 1983.416626 124.087341 1459.745117 135.080322 1427.143921 136.086838 1731.423462 146.997635 1738.920776 148.086914 2257.942627 149.082092 1492.832886 150.102432 8727.555664 151.098236 1226.556396 153.114304 1039.260498 163.098175 1772.448242 165.008484 4745.438965 165.163589 1235.458496 174.008514 5233.936035 183.174271 7312.950684 187.097809 1242.365112 189.114532 1526.082275 190.109573 2253.830322 201.163452 1521.729614 202.108139 1178.078491 203.143524 1426.765503 208.913849 985.726685 230.140884 1336.024658 254.212387 1339.083374 271.205963 4425.022461 271.246887 1856.914307 272.158752 4455.687012 272.224091 7427.149902 273.094574 8117.214355 273.221039 96261.953125 274.136841 1070.378418 274.177094 1300.46521 274.223969 9331.816406 290.390778 1047.950562 END IONS BEGIN IONS TITLE=CCMSLIB00016339994 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339994 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339994 SCANS=1589 78.885941 757.713684 81.07122 4058.200439 83.086983 1107.636841 85.10247 4278.335938 88.076988 3769.843506 88.854568 874.797974 90.050423 3902.270508 90.055496 75089.148438 91.059608 1661.374878 95.086044 9249.008789 97.102295 1826.220459 104.072144 1392.777466 108.461876 995.237976 109.101776 6589.894043 123.118073 1427.088379 125.098015 971.628784 125.926155 881.798706 128.161331 956.102539 149.072815 1068.371826 150.103775 1972.832642 181.088394 883.039978 183.175888 2109.791992 203.144745 1749.250244 230.143692 1390.663696 230.250031 1064.898438 254.251572 1218.932983 255.213867 951.042114 256.264801 1440.51355 272.153717 3588.727295 272.262848 6947.17041 272.297668 2127.671387 273.09903 10539.984375 273.191711 7312.496582 273.225861 6562.786133 273.801758 959.330139 274.273682 44746.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016339995 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339995 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339995 SCANS=1590 80.515121 736.515991 81.070908 1556.173096 83.086517 922.401428 84.961075 5785.996094 85.102524 4066.921875 87.044548 9847.373047 90.047829 4026.540771 90.050194 6189.410645 90.055473 133661.03125 91.054283 902.243042 91.059624 4559.734863 95.086884 5574.133301 103.512939 803.592468 109.102562 4056.486816 150.104584 862.136475 174.903137 1205.339233 178.177307 804.097595 183.176468 1910.142822 192.898376 970.06958 192.911179 6454.891602 210.924118 4178.89209 220.907211 1403.458496 232.930923 1172.083252 238.919495 1086.841064 248.904022 4038.860596 250.940414 1144.216553 266.91452 1729.505249 272.223846 1220.430908 273.671173 1103.052124 END IONS BEGIN IONS TITLE=CCMSLIB00016339996 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339996 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339996 SCANS=1591 81.071205 2250.768311 83.086517 2032.62915 84.961105 1595.830811 85.1026 1135.36853 90.050369 3486.921875 90.05545 63460.785156 90.978004 1431.608521 91.059441 1491.867798 91.927299 930.71344 93.908188 947.522156 95.086929 4633.467285 97.102417 1697.341553 109.10276 3886.909668 116.632759 960.513611 119.086845 990.563843 147.118637 1051.122314 150.103943 1429.208984 151.149185 991.021423 171.986298 927.851379 175.150253 5269.132812 192.912018 2557.675293 193.145798 1106.510864 193.161377 6264.475098 205.357071 928.117004 210.923904 1391.039062 211.17099 1936.532227 214.976395 968.262634 218.362671 1079.720093 228.19574 16466.720703 229.181259 1164.375854 230.143295 969.148376 232.930099 1160.472778 248.901871 1155.275513 266.91394 1503.428345 272.155945 3724.206299 273.099182 6231.764648 273.143127 1030.597168 273.223785 2920.087402 274.277771 1736.503296 END IONS BEGIN IONS TITLE=CCMSLIB00016339997 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339997 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339997 SCANS=1592 76.040405 2278.481201 76.076889 1108.12915 76.491997 984.680298 78.46463 893.796204 79.055222 1501.42395 79.299202 923.169861 79.421005 1045.380981 81.070534 22660.316406 82.07412 1028.81189 83.086151 18294.972656 84.090118 1939.992188 85.066216 6144.120605 85.101707 14107.19043 86.105873 1044.434082 90.055504 497276.625 91.054047 2360.130127 91.058907 17905.435547 92.060257 1803.977661 93.070236 7048.116211 94.49131 826.101624 95.050323 1958.068237 95.080582 2169.862793 95.086029 37911.503906 96.090508 3861.904785 97.066208 5213.040527 97.101738 14685.552734 99.045364 1142.936401 99.081871 5391.619141 101.060852 1514.516113 105.071373 6013.04248 107.080383 962.842773 107.087051 6589.152832 108.089867 991.410706 109.066101 1366.745483 109.10154 28355.871094 110.105965 2223.859863 111.081657 3953.76709 111.118286 5241.685059 119.085854 7043.861816 120.090248 2049.017578 121.101303 10874.037109 121.210724 950.845459 123.081673 1911.429932 123.117081 9010.345703 125.097275 1614.709106 128.826126 1018.487671 131.087021 1341.747314 133.102844 7082.893066 135.116943 8149.100586 137.097061 2210.103271 137.133942 1557.63562 139.112854 3274.773926 141.092621 1140.378296 145.103409 5252.843262 147.118607 5901.849121 149.097366 1335.990967 149.13385 1913.002563 151.148972 1670.65979 153.128952 1404.974731 157.102814 4423.27002 159.081726 980.878296 159.119308 1434.103882 161.134567 5513.524414 163.14946 1618.046631 165.128845 1459.587036 165.16507 1461.483154 171.119003 4508.36084 172.516525 1217.440552 173.098206 1045.864136 173.134964 4812.871094 175.113144 1077.924683 175.149933 1594.210938 177.165451 1160.472046 183.174698 7040.850586 185.134369 1214.861206 189.166046 1732.341309 191.182037 1438.826416 199.150833 1105.316528 203.146454 1512.927856 213.167053 1390.325806 215.145065 1425.603516 215.181503 1595.484131 217.195343 10137.999023 218.20166 4213.643066 235.209091 5870.997559 236.211731 1260.986206 237.188995 4660.310059 238.190887 1426.454834 245.191666 1353.123657 255.176529 1608.449707 255.196945 1823.600464 271.207001 2225.557617 271.31839 10198.71875 272.17395 1775.61145 272.226959 11102.462891 272.263397 3857.761719 272.32547 1397.272827 273.100037 1341.567017 273.15213 4668.157227 273.18866 9201.953125 273.225983 14386.876953 273.264038 1401.040161 274.155548 1387.534912 274.183136 1569.104736 274.273621 17666.251953 END IONS BEGIN IONS TITLE=CCMSLIB00016339998 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339998 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339998 SCANS=1593 75.036041 828.036682 81.071091 4719.592773 83.086563 3416.651611 85.065895 1286.283691 85.101791 7274.336914 90.050171 5472.162598 90.05545 123642.140625 91.059532 3891.065186 95.086052 11464.638672 96.089752 1025.225708 97.102333 1579.85376 100.484215 891.108032 109.101372 9459.363281 123.117897 2030.921509 150.103806 1388.808594 163.076691 1114.797974 183.176941 6302.202637 186.129639 2001.27832 195.140213 1270.481689 203.145203 3823.466064 226.218048 1236.846436 230.14209 1343.179077 240.232101 6452.17334 241.239899 1182.491577 256.265045 1312.765259 271.278198 2184.00415 271.322784 3919.747559 272.151184 1334.389404 272.17804 1423.984375 272.264374 1846.679688 272.298279 8547.875 272.691803 4279.938965 273.094208 11949.305664 273.146851 1896.801392 273.191986 8796.445312 273.225616 7117.57666 273.300293 1291.454834 274.192505 1011.134949 274.226532 1280.00415 274.273743 28925.523438 END IONS BEGIN IONS TITLE=CCMSLIB00016339999 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016339999 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016339999 SCANS=1594 79.055626 4939.401855 79.930237 1086.518921 81.07048 35138.710938 82.074432 2539.506348 82.703766 1084.462769 83.050438 1779.481445 83.086121 24253.601562 84.090088 2198.866699 85.066284 7321.706543 85.102654 28859.662109 88.076874 1030.197144 89.061043 2092.661865 90.050308 34485.367188 90.055504 603936.125 91.054588 3820.41748 91.059807 21630.826172 93.070457 7490.586426 94.074654 1271.397461 95.050247 1669.291626 95.080513 4038.133057 95.085999 72124.085938 96.090324 5740.737305 97.066177 6553.4375 97.102692 18131.554688 98.106384 1787.747192 99.045303 1542.993652 99.081985 9108.320312 99.11808 1399.395264 105.071571 8432.100586 107.050034 1336.113037 107.087166 11645.825195 108.090218 1350.852783 109.0662 4208.70459 109.101524 52632.492188 110.105995 6698.306152 111.081848 5457.856445 111.118401 3817.849121 113.097 1175.716431 117.07093 2293.014648 119.085899 9004.005859 121.06633 4193.925293 121.101402 12673.467773 122.106155 1490.315552 123.081818 5632.280762 123.116959 19510.525391 124.621017 1108.833008 125.097679 5126.322754 126.101685 1124.98584 127.076424 2604.150635 127.113266 1706.249023 129.070969 1368.390625 131.087418 6379.770996 133.087006 1834.89502 133.101273 7793.038086 135.081802 2589.790771 135.116882 9099.489258 137.097748 5360.818848 137.134277 4756.231445 139.11351 4529.432617 141.092316 1620.932983 143.087265 6137.041016 143.107895 1321.18335 145.103287 7250.732422 147.081802 1878.268311 147.116882 9989.068359 149.097824 4724.185059 149.134537 7767.191406 151.113419 1351.567749 153.092102 1358.246826 153.129059 1279.875977 155.08696 2166.534668 155.108002 1536.770996 157.10321 7296.660645 159.082458 1433.13916 159.119034 10932.702148 161.097153 3428.946289 161.135086 5453.223145 163.076874 1930.872192 163.113495 1528.456787 163.150269 4121.815918 165.129135 1661.036743 165.165375 3938.200439 167.144745 1883.933472 169.103424 1822.16687 171.081985 1269.917847 171.119263 7214.307129 173.098557 1445.572876 173.120438 1851.733398 173.134949 6778.68457 175.114182 2644.818115 175.150345 2381.648193 177.165649 2306.648926 180.149109 1094.696411 181.10556 1136.476807 183.174301 26061.261719 184.179382 3457.708252 185.13446 2256.873291 187.114777 1522.467529 187.149841 3788.480469 189.094421 1382.13916 189.130112 2042.013794 189.166428 4712.429688 191.181122 1630.266602 193.160736 1109.601929 193.196793 1256.821289 194.108139 1088.90686 195.120544 1131.121094 195.176147 1457.115234 197.134735 2331.504395 199.077728 1284.682495 199.115753 2275.408936 199.134659 4653.546875 199.151047 5648.100098 201.130264 1031.289795 201.166046 1545.691772 203.14621 11196.735352 203.181946 2099.160889 207.176102 1564.505371 209.135696 1266.491943 211.150925 1742.187744 211.208817 1234.033325 212.117432 1878.058228 213.129852 1898.603149 213.166779 6538.208496 215.146698 4402.634766 215.183136 8303.777344 217.125427 1183.00354 217.162262 1175.158325 217.199036 4881.347656 219.212326 1896.771484 227.145584 4132.035156 227.182388 5251.026367 229.125427 1980.71936 229.197739 1472.80188 230.250076 1903.989136 231.140839 1867.377197 231.177414 1983.764404 232.169312 1516.411621 237.166351 1844.030029 237.187164 2373.462402 237.223831 1921.537109 245.192398 1210.981079 245.229889 3636.317627 254.163971 1418.93811 255.118134 1899.928955 255.141815 4557.550293 255.175461 10228.422852 255.21077 12686.613281 256.179596 1349.366943 271.171967 7650.167969 271.210114 11054.555664 271.318787 20771.796875 272.141754 2756.98291 272.173798 14162.779297 272.226044 7113.904785 272.266357 2383.222168 272.295013 23001.929688 272.324249 4240.242676 273.095276 3560.654785 273.152954 14866.09082 273.189301 52848.21875 273.225555 30955.726562 273.258667 1684.140137 273.302094 4762.887695 274.15921 1857.536865 274.190643 7722.197754 274.228851 5418.830566 274.273865 47127.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016340000 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340000 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340000 SCANS=1595 79.054871 875.767456 81.07103 1786.248413 83.086754 4328.340332 84.96093 870.603699 85.097801 854.148193 85.102325 5667.603516 88.076454 1641.616943 90.050262 5591.15625 90.055458 113635.304688 91.059616 4783.616211 95.085831 10818.15918 97.102173 1755.96582 109.101677 8075.972656 123.118744 1186.058716 128.441315 884.939514 133.857971 929.171875 148.087402 942.187866 150.103134 2789.770264 161.749512 947.593872 183.176346 4304.960938 184.180573 1327.010742 203.144165 3236.395264 206.455856 1047.319946 211.112396 986.337158 212.510696 890.692566 225.83934 1078.636597 230.142578 1785.248413 232.169418 1517.511719 235.531189 1054.233643 256.270996 1069.03125 271.171631 1357.003052 272.152771 3914.31543 272.269958 1261.005127 272.298492 5460.337891 273.098541 20722.546875 273.155609 2072.025146 273.188446 10741.575195 273.22522 9334.388672 274.273712 38716.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016340001 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340001 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340001 SCANS=1596 75.403282 832.966064 81.07122 3724.552979 83.086784 4490.541504 84.961044 1028.138306 85.065819 864.031189 85.101944 6700.732422 88.076866 1779.995361 90.047577 4367.012695 90.050354 5720.545898 90.055481 122868.929688 91.054001 1069.563477 91.059654 4284.240234 95.085899 10005.386719 97.101997 1690.536255 104.460228 877.502319 109.101646 7898.830566 110.105507 1237.244751 111.025993 829.494324 123.118332 1969.660889 124.088089 1205.606079 125.953903 829.227722 148.087585 1186.039307 149.07312 898.752136 150.103699 2038.03772 150.678284 975.593628 156.605728 1041.150269 179.221481 1090.135986 183.176697 5765.362793 193.572037 992.425049 203.145325 2082.685547 230.142044 2029.168213 232.16925 2046.402344 238.45134 1310.254883 243.215561 1045.693115 255.117081 1113.894897 271.16925 1309.865112 271.32254 1964.734741 272.123199 1220.962891 272.153473 5420.888672 272.294647 9063.918945 273.098724 18362.992188 273.155853 2244.564941 273.189148 10399.023438 273.2258 8118.228027 273.302887 1503.988159 274.10141 2100.375732 274.229095 1550.813477 274.273956 39049.371094 END IONS BEGIN IONS TITLE=CCMSLIB00016340002 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340002 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340002 SCANS=1597 75.928192 922.751099 81.045303 1044.376465 81.070366 1941.765015 83.061089 1647.807373 83.086143 2233.374268 85.101707 5826.921387 87.044434 1526.876953 88.888046 936.912659 90.055428 254492.9375 91.058746 8728.182617 95.085915 12327.611328 97.065033 3887.50708 97.076408 2139.927002 97.101509 1434.272339 105.069946 1047.414062 107.085617 2040.805908 109.076576 2011.918579 109.10144 11984.808594 110.071678 3983.173096 111.080681 1988.040771 111.091667 3609.408936 120.055771 965.412903 121.076546 955.653503 121.101173 1676.154419 122.070854 1373.596558 123.080894 1024.195679 123.092033 1109.507935 123.11692 2345.520996 124.086769 1928.791626 134.071503 990.313416 135.066055 1113.516235 135.08049 2016.194946 135.09021 932.036987 135.116394 1099.076172 136.086914 1774.687012 137.082672 1259.172607 139.09848 1086.561157 145.100815 1590.358398 146.997665 2049.845215 147.117325 1451.177734 148.086929 1961.533325 149.082657 1773.653931 150.102356 17386.882812 161.082489 1035.441772 163.0979 1916.70105 163.110992 2028.543945 165.008759 6885.631836 173.082382 1095.349243 174.008148 8901.316406 175.097687 1943.274536 177.163589 1688.407837 183.174164 4289.854492 187.097916 1115.385864 188.093109 1425.262695 189.113266 1447.896484 199.149673 1211.698608 201.163391 4397.348633 203.14328 4882.052734 214.109024 1600.078979 217.159256 1265.091919 227.258957 1018.141663 230.140945 1194.420532 231.135895 1549.528564 232.154968 2092.35083 255.212006 1407.956421 271.202911 2088.115479 271.245331 4927.618164 272.122192 1019.7948 272.160217 5957.47998 272.223877 2205.452393 272.252594 1329.34082 273.093079 8601.408203 273.157166 2397.243652 273.185394 4620.94043 273.220856 117383.257812 274.135132 1025.069824 274.174927 1536.363281 274.224365 11180.985352 END IONS BEGIN IONS TITLE=CCMSLIB00016340003 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340003 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340003 SCANS=1598 81.071274 1919.878418 83.086967 3889.330566 85.102432 4191.276855 88.076714 1818.116211 88.680092 868.159546 89.473854 883.314209 90.050339 3051.917725 90.055489 69500.382812 91.059723 1989.467529 95.086052 7355.237793 103.29969 767.914001 106.087608 1796.961426 108.885696 1055.71521 109.101395 6605.887207 122.643394 844.137573 123.119011 1503.576416 143.087799 1070.079834 146.266769 934.922241 149.097916 1023.035278 150.104187 4107.814453 150.664749 890.948608 155.975983 1280.575684 183.177322 4243.278809 213.165237 1004.789795 230.141953 1187.180908 255.17778 1061.080078 256.266235 2170.030762 271.17215 1371.313354 272.126312 805.834229 272.154266 3943.740967 272.298706 3827.297852 272.691559 1201.208008 273.093933 12139.890625 273.1474 2717.279297 273.189331 8558.708984 273.225311 11746.854492 274.230011 1396.036621 274.273621 52666.523438 END IONS BEGIN IONS TITLE=CCMSLIB00016340004 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340004 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340004 SCANS=1599 81.071007 941.287903 84.960587 2916.756348 87.045433 1143.023193 90.050247 4061.993164 90.055443 64769.714844 90.977707 1058.175049 91.059433 1592.939575 95.086617 1721.435547 109.102036 1379.990601 118.993042 916.124146 144.388947 898.463196 144.530731 926.76825 150.10408 1611.045166 182.992218 976.768066 192.913666 3980.824951 210.923477 1705.720337 232.930466 1298.27356 238.919418 1398.369751 248.904266 4525.990234 250.942444 1353.661621 251.091782 1509.744751 266.913361 2934.19043 272.152557 1146.312988 272.225708 1140.867065 273.097107 1633.303711 273.168518 1276.913208 END IONS BEGIN IONS TITLE=CCMSLIB00016340005 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340005 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340005 SCANS=1600 77.322578 739.819702 84.960938 3693.924316 90.050201 2401.644043 90.055443 58532.363281 90.977615 1550.943359 95.086365 1390.388306 104.870468 889.445251 106.797569 883.654114 108.124107 865.146362 117.129532 905.579041 122.139946 850.357178 124.088165 1042.859863 150.104279 1154.335693 157.910736 1029.057861 162.1763 979.82489 174.901947 1233.915649 183.175964 1169.861938 192.912445 4054.986084 195.037842 823.008728 195.498825 872.663025 210.923508 1711.332886 238.917938 1241.572144 248.904419 3630.549072 250.940979 1642.039429 266.914124 1798.770996 272.153198 1591.322754 273.097839 3768.58667 273.223816 1989.529907 END IONS BEGIN IONS TITLE=CCMSLIB00016340006 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340006 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340006 SCANS=1601 81.070961 1799.374268 83.086884 4613.720703 85.065788 1090.067505 85.101936 2883.954834 88.07679 1591.263794 90.050331 2374.749756 90.055496 57197.808594 93.070869 1034.421875 95.086853 5799.424316 97.102547 1173.360596 102.092255 1069.702148 106.087303 937.050476 109.102638 6048.215332 111.081772 1096.855591 120.877411 815.848267 147.842194 1090.5354 150.104202 6173.492676 161.134918 1204.857666 183.176239 1603.550537 200.967453 946.664368 230.141678 1691.744385 256.265503 1853.072144 271.207123 1286.718994 271.323273 1039.676147 272.153656 3224.935303 272.298248 3848.855713 273.098358 9985.501953 273.143433 1165.262573 273.189117 9572.361328 273.225739 8577.941406 273.30127 1171.774658 274.273834 52902.5625 280.368011 1006.930481 END IONS BEGIN IONS TITLE=CCMSLIB00016340007 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340007 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340007 SCANS=1602 78.190613 889.891663 80.611107 788.53009 81.071068 2222.633545 83.086617 3705.053467 85.102608 3976.647217 85.58725 805.197815 88.076729 1659.602295 90.050285 4171.256836 90.055435 72286.804688 90.78611 799.345825 91.059486 1518.033447 95.08596 8755.900391 97.102364 1044.036987 105.070923 1075.262329 106.087685 1296.723022 107.086472 1022.872742 109.102882 5242.27002 121.066772 1128.500488 121.103058 1095.621094 127.383209 944.129272 150.104111 3783.167236 161.097412 1166.2948 183.176468 1488.777222 186.129776 1622.647339 201.165802 1194.67749 203.144791 2915.609375 230.141464 1708.803345 256.267792 1035.845337 271.172974 1586.782959 271.321564 999.25592 272.152679 2424.193359 272.265656 977.515808 272.297363 2040.380371 273.098877 13565.873047 273.167023 1474.26416 273.192841 3906.067871 273.226349 7099.215332 274.192505 1520.130981 274.228577 1609.112183 274.273743 46984.148438 274.629364 1073.685791 END IONS BEGIN IONS TITLE=CCMSLIB00016340008 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340008 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340008 SCANS=1603 77.629951 795.794617 81.071014 2187.550293 83.086647 1942.220215 85.066162 881.016174 85.102287 1280.101562 88.076546 1776.230835 90.05024 3690.820801 90.05545 67100.390625 91.059586 1281.678711 91.497574 822.034607 95.086029 10436.861328 97.148712 799.619873 103.17852 1017.657471 104.468636 887.979492 105.071297 1122.822144 106.087692 1446.211792 109.101501 7446.436523 110.106697 851.074524 123.11795 2071.927002 138.063583 907.355347 148.087891 1096.391724 149.072739 991.586243 150.104614 7445.741699 183.176254 1851.713623 195.139526 960.395874 203.145386 1145.085327 211.113495 1214.270996 230.14212 2046.21582 232.1707 1561.321411 236.636902 1094.248779 255.117493 1283.921753 256.267578 3970.072998 271.1698 1982.880493 272.152252 1448.38501 272.271027 977.141541 272.298645 5147.931641 273.098572 8639.318359 273.193359 9400.339844 273.225433 8764.987305 274.230225 1554.83313 274.246887 3575.546631 274.273712 63919.535156 END IONS BEGIN IONS TITLE=CCMSLIB00016340009 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340009 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340009 SCANS=1604 75.586494 863.793091 79.055267 1687.75293 79.787178 997.297241 81.070457 9028.787109 83.050522 4138.902344 83.086807 4607.103027 85.06604 1882.92749 85.775215 797.317749 86.097717 911.714478 90.050423 2727.218994 90.055481 46761.941406 90.948746 1012.834351 92.29081 1104.768555 93.066025 1449.869995 93.071373 5746.724121 95.050552 2098.394531 95.086128 12498.126953 97.066208 4496.078613 97.102333 1626.291748 98.976662 996.157349 99.04451 11488.908203 99.081711 1996.796875 101.060928 1313.974609 102.05629 2111.380859 102.092651 1923.526855 105.03434 956.34613 105.071396 4425.304199 107.087212 5752.332031 109.066437 4985.806152 109.096031 1402.11438 109.102737 5913.265137 111.045403 1971.33606 111.081612 1922.69165 113.061012 1477.547729 119.079254 886.181946 119.087059 6222.950684 120.058708 994.063782 120.066765 3579.432373 121.065964 1974.517456 121.10289 4254.479492 123.045197 993.892151 123.081978 4478.342773 123.11837 5352.772461 125.09787 6128.75293 127.07547 8311.785156 129.056274 1150.859619 130.087601 3560.757568 131.086655 2011.79187 133.103104 4968.503906 135.081558 2325.086182 135.118484 1273.750366 137.096085 7587.53418 140.107086 7158.707031 141.092392 1995.831909 141.128159 977.157776 145.102539 1293.266479 147.082153 1417.829346 147.117645 1623.098633 149.062027 1175.253052 149.097763 3656.08252 150.100723 1094.9823 151.077118 1224.685791 151.113174 1910.691528 153.020172 2115.057617 153.092682 3936.4375 155.106705 11054.261719 157.103683 1313.23291 159.081772 1583.72644 159.118622 1137.56897 161.097427 1444.182129 167.107864 1572.586914 168.140106 1604.608276 169.088303 4593.899414 171.118057 1236.228882 173.098328 1432.591553 173.134445 4073.339111 175.09967 1056.7052 175.113632 1433.460205 176.173309 2806.520752 179.107712 1375.425049 181.068619 1222.289062 183.081879 1166.188599 183.103897 2070.378662 187.113998 1239.649292 189.129913 973.355652 191.109818 1369.675171 191.145065 1545.3396 193.125244 1516.482788 205.081573 11011.407227 207.083328 1170.810059 208.13588 1401.199951 209.156525 4814.628418 212.083115 1570.345459 213.092499 1919.390747 215.108688 954.743225 220.680191 1404.780884 220.699799 4243.569336 221.201019 4682.772461 233.082779 4854.141113 239.16629 1322.80957 241.159073 1284.975342 255.126373 4609.241211 255.176849 2250.35083 258.137787 1546.071533 272.099609 7947.045898 272.155334 5740.395996 272.227875 1976.128784 273.078156 3592.022705 273.113464 6536.104004 273.150452 2946.796387 273.189606 6226.810059 273.225861 1604.548218 274.18335 1349.293945 294.285522 1422.569336 END IONS BEGIN IONS TITLE=CCMSLIB00016340010 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340010 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340010 SCANS=1605 81.071243 3792.765625 83.086746 3077.260254 85.102592 4505.623047 88.076775 2219.631104 90.05024 3847.966064 90.055466 80979.734375 91.059517 2195.277344 93.070938 1243.344727 95.086075 10407.248047 95.626831 831.603882 97.066109 1014.916321 97.102356 1354.410889 106.086769 1166.890381 107.086578 958.986145 109.102463 4212.373047 119.086945 1301.585693 121.818855 949.327087 123.118385 1549.869019 123.730331 896.364624 124.088791 1426.443726 127.477707 842.684998 140.075821 914.343689 148.088486 1290.666382 150.105011 4257.978027 173.013397 1082.207153 183.176544 3941.823975 186.13205 876.783691 195.141434 959.06311 199.114334 1181.210449 203.146194 1725.690918 230.141373 1663.246338 230.250275 1132.690796 256.268707 3901.702881 271.174652 1515.67981 272.126556 1044.928955 272.153656 3668.091064 272.262207 4321.84668 272.297028 1862.360352 273.093628 10555.672852 273.148285 1490.581543 273.192474 6887.858887 273.225739 5532.799805 273.264618 1225.977295 274.100067 1187.923584 274.191711 1293.327759 274.273651 49002.847656 END IONS BEGIN IONS TITLE=CCMSLIB00016340011 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340011 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340011 SCANS=1606 81.071259 3882.624512 83.086945 905.013062 85.102348 1784.981567 87.045082 849.683411 88.076942 1627.12915 90.050415 2125.113525 90.055458 48828.90625 91.059624 1164.880005 95.086075 6955.077148 106.087067 1282.438354 109.102631 5064.577148 111.082092 879.885498 121.028313 893.048035 123.117752 906.409912 124.088585 1139.104492 133.685165 870.299622 150.104736 5598.447266 183.176041 1953.848511 203.146332 1408.170898 254.251617 1569.066772 256.266968 3583.938477 271.170746 2141.124268 271.208435 1118.99939 271.322662 1828.206177 272.150604 1453.887329 272.264557 1233.963379 272.299011 3911.053223 273.094666 9256.833008 273.189117 8252.407227 273.225891 5793.625488 274.228699 1817.605835 274.273773 50926.324219 END IONS BEGIN IONS TITLE=CCMSLIB00016340012 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340012 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340012 SCANS=1607 76.040047 1115.765747 79.05471 6669.582031 81.070465 71810.015625 82.073708 8556.987305 83.049599 2757.565674 83.081215 2101.999268 83.086075 54389.5625 84.089447 6965.371094 85.065208 9559.661133 85.101677 39432.460938 86.104935 2363.015137 87.044838 1977.110596 89.060272 2217.674805 90.055458 1166540.25 91.053673 6937.232422 91.058899 38133.75 92.059509 1740.56189 93.070251 21606.347656 94.073708 1429.786255 95.049278 2044.907837 95.085938 122232.445312 96.089165 17693.529297 97.065071 10742.080078 97.10157 45077.753906 98.104797 7244.077637 99.04438 2391.470947 99.080811 6567.036133 101.060013 1639.939697 102.322525 1077.118652 105.070145 16589.582031 107.049637 1128.397461 107.08577 19734.183594 108.089233 4664.266602 109.065239 2737.010254 109.101456 88562.273438 110.10463 11558.270508 111.044128 1042.515869 111.080574 9107.125 111.116982 17521.263672 112.120277 4616.983887 113.09642 6914.186523 117.070274 2648.27124 119.085663 18492.597656 120.088799 2602.72168 121.064819 2368.031982 121.101379 27724.767578 122.104691 5674.040039 123.080673 6366.249512 123.116875 34724.027344 124.120224 7211.923828 125.096298 9711.501953 125.1325 4741.753906 127.075592 2034.850952 129.070343 1428.386108 131.085678 9597.118164 132.088684 1360.660156 133.085709 1902.090698 133.101303 26866.683594 134.104858 5959.824219 135.116791 29201.748047 136.120117 6934.130859 137.095825 10510.532227 137.132401 10193.910156 139.111969 7352.144531 141.090836 2150.563232 143.069916 1380.105469 143.085541 5159.682129 143.144455 1232.369263 145.101303 17832.806641 146.104004 2668.289551 147.080597 1764.868042 147.116623 20930.216797 148.119812 4629.09375 149.096008 5277.488281 149.132339 10630.826172 151.111572 6771.204102 151.148788 8442.407227 152.152161 1976.722168 153.091232 1352.302124 153.127213 2373.36084 155.106705 1525.583374 157.101334 7861.912109 158.190948 2496.703613 159.117188 9498.047852 159.193604 6275.466797 161.095734 1705.299561 161.132629 15832.490234 162.135712 2480.401367 163.111862 1361.826172 163.147919 12299.448242 164.151428 1238.964966 165.127106 7182.414551 165.163956 2023.487915 166.130157 1294.443604 167.143127 2372.111084 169.10141 2197.947021 169.159012 1193.515259 171.117035 8501.688477 172.119629 1412.760986 173.094482 1591.239624 173.132233 13564.44043 175.110672 1855.430054 175.14801 7623.38916 176.151367 2023.830811 177.127991 1445.805664 177.162842 1520.723389 181.159164 2606.426025 183.11705 1932.652954 183.174011 21935.433594 184.177582 5387.964844 185.132004 2113.264648 187.111511 2596.475098 187.148117 4391.193848 189.112 1846.296753 189.127747 2601.130859 189.163651 1736.119873 191.179779 2486.071533 193.194702 5070.869141 194.198776 1294.577026 197.132095 2653.080566 199.14801 5274.453613 201.163208 2242.298096 203.143265 5451.171875 207.21022 5857.078125 208.213852 1622.176147 213.163818 5581.347168 215.143463 4698.706543 215.179245 2893.994141 216.148285 1149.413452 217.195084 29697.728516 218.198059 12695.533203 225.2211 1601.443115 227.142578 1393.811157 227.179779 2454.007568 229.157837 2139.788818 230.23056 1368.622559 235.205032 19924.722656 236.208206 8138.776855 253.19429 4661.774414 253.217896 1871.003174 255.173645 2145.180908 255.212051 13929.574219 271.167297 2041.244995 271.205078 15899.300781 271.231873 9370.383789 271.318542 111884.59375 272.167969 3675.103516 272.226562 20205.291016 272.321594 24716.884766 273.146881 10445.879883 273.183838 9405.19043 273.221222 26955.595703 273.25473 2463.713623 274.149231 4682.84082 274.186005 1594.488647 274.216553 3523.662354 274.273346 16554.888672 END IONS BEGIN IONS TITLE=CCMSLIB00016340013 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340013 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340013 SCANS=1608 81.814117 893.77478 84.96109 4659.337402 86.355286 850.357117 87.04512 1727.526123 90.050278 2054.079346 90.055405 35291.898438 95.086617 1294.599243 109.102737 936.194519 124.088013 1215.741333 129.265121 917.593018 150.103729 1317.43335 192.912704 5024.783691 210.767807 941.876587 210.922287 2738.39502 232.930984 1743.772827 238.918442 1271.121094 248.903519 4171.488281 250.941956 1501.974976 265.647583 924.991272 266.913544 2968.765137 271.168579 1735.709351 273.098602 1624.100708 273.167206 18267.138672 274.175537 1498.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016340014 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340014 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340014 SCANS=1609 79.055115 1187.06189 79.55368 839.055786 81.070335 8816.007812 83.086761 6555.221191 85.101685 10260.923828 85.762482 832.688599 89.388863 825.349548 90.055443 326994.53125 91.05378 1984.613892 91.059525 10264.587891 93.070961 1668.699585 95.08593 18891.324219 97.102509 5009.793945 101.060944 2289.989014 105.070541 1142.105225 107.086655 1399.810913 109.101456 13781.99707 110.106094 1047.519287 111.08136 1403.316406 119.086876 3878.075439 121.102692 2208.340088 123.081184 2183.571289 123.118248 4299.586914 125.097534 1104.585327 133.1026 2193.869629 135.081787 1403.8396 135.117447 1258.401367 145.102844 1434.492065 147.082092 1131.543213 147.118698 1648.400391 149.097672 4641.405273 150.10379 956.682617 151.136749 940.820374 155.071777 1126.730713 159.118179 927.338257 169.123566 966.383789 172.954224 1227.652832 181.120239 1938.790649 183.119049 1013.94989 183.176758 5425.400391 189.12854 1184.462402 199.15036 1274.542236 228.981339 2050.924072 232.149582 979.448364 246.410645 925.033203 254.24881 1816.396484 255.21405 1603.844727 271.207184 2066.282715 271.321503 1777.093872 272.226929 1648.102051 273.100159 2137.303467 273.135803 4603.876953 273.188934 7127.294922 273.225494 11537.504883 274.228912 1182.444214 274.273438 20660.109375 292.376434 1006.544434 END IONS BEGIN IONS TITLE=CCMSLIB00016340015 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340015 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340015 SCANS=1610 67.056564 187.0 71.086403 171.0 81.070381 340.0 83.087708 151.0 85.10247 300.0 90.054871 4918.0 91.058388 295.0 95.085602 1213.0 96.088608 96.0 97.101265 132.0 109.100876 654.0 110.104965 131.0 123.115364 103.0 183.176224 129.0 218.577072 76.0 257.066559 175.0 272.089417 279.0 274.070312 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340016 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340016 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340016 SCANS=1611 84.960938 3671.466553 87.045525 1012.607544 90.050499 2344.427734 90.055481 39455.953125 90.121529 912.111023 90.97773 1666.997681 91.059563 1221.574951 91.713562 947.054871 95.0868 1815.090332 150.104141 1781.846436 164.50145 801.126587 176.938904 869.605591 187.187866 887.345093 192.913193 3256.888672 207.019501 957.207214 210.923508 2108.174805 232.93103 1250.763306 251.091507 1245.911255 266.912628 1599.057129 273.099091 4589.214355 END IONS BEGIN IONS TITLE=CCMSLIB00016340017 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340017 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340017 SCANS=1612 76.756378 856.385742 83.086823 1169.467163 84.960953 3869.950684 90.050407 3157.620117 90.055473 65148.066406 90.977722 1047.200684 91.059563 1312.666992 95.086922 3614.37915 109.101738 1002.224182 124.087341 1030.065308 130.686752 827.604431 150.104218 1804.412231 155.908798 872.610474 174.901932 1552.522827 192.913116 3497.887939 209.137482 1007.210815 210.922638 1682.216797 220.908356 1458.596313 230.143066 843.535767 232.929184 1156.393066 238.921295 1293.324585 248.903641 4104.547363 266.915283 1136.309204 273.097198 2083.816162 273.227448 1040.332764 END IONS BEGIN IONS TITLE=CCMSLIB00016340018 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340018 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340018 SCANS=1613 76.166611 900.609436 81.07103 4496.310547 83.086868 5636.539062 85.102516 5807.811035 90.047813 3960.718018 90.050209 6113.242676 90.055481 148158.625 91.054352 1288.787354 91.059692 6076.797363 95.085991 12664.229492 96.09037 995.644531 96.201706 928.796143 97.065804 1039.541504 97.102135 1684.933228 99.081413 1221.86499 105.071053 1056.308472 106.0877 1070.898071 107.04924 1043.44397 107.08667 1403.795776 109.101433 10678.304688 121.10257 1226.578125 123.117653 1838.30481 124.087959 1280.862183 135.118317 1192.487793 149.134613 962.794983 150.092361 1061.723633 150.104233 4456.674316 166.038773 896.693359 183.176971 3954.682129 186.130188 1274.759644 203.14447 3066.589355 225.955185 952.287537 230.142258 1541.305786 232.169235 1090.285522 239.450562 988.922058 255.177521 1397.373779 256.264465 939.368591 271.319489 7222.560547 272.150757 1785.029907 272.177368 1724.966309 272.224762 1337.84021 272.268738 1886.541382 272.294312 11211.737305 272.691895 3429.322266 273.09848 14283.977539 273.145599 1005.520691 273.191956 9267.49707 273.224976 8682.880859 273.300873 2156.102783 274.192047 1960.173706 274.230194 1373.147949 274.273956 35449.464844 END IONS BEGIN IONS TITLE=CCMSLIB00016340019 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340019 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340019 SCANS=1614 81.045425 1264.230225 81.070351 7628.287109 82.029816 962.427185 83.060959 2174.591797 83.086075 4049.310303 85.101646 8808.797852 87.044579 1186.03833 90.055435 344777.78125 91.053185 1655.452148 91.05867 11604.320312 94.131386 943.723511 95.060936 857.641052 95.085869 13975.272461 97.064766 1419.022705 97.101639 2043.995972 107.085968 1608.570557 109.076599 1176.848999 109.101509 11170.578125 110.071434 1856.869263 110.105087 915.801819 111.080063 3575.281738 112.087059 1456.707764 121.064796 1384.401733 122.071617 1616.75769 123.117165 2274.980469 124.086761 1472.863037 134.072037 1459.537964 135.080399 2391.490234 136.086548 1304.708008 146.99762 1773.067261 147.067551 914.127563 149.082474 3655.825928 149.09494 2007.49939 150.102539 16752.949219 151.098083 1206.882324 159.066635 1091.224976 163.098618 2047.558105 163.111389 1294.842407 164.118652 1249.813232 165.00824 5503.825195 174.00853 6899.827637 183.174149 7160.123047 189.163956 1868.309448 190.109177 1352.636108 201.163696 6216.019531 203.143158 1461.042969 204.124146 1580.564697 213.115448 1027.592163 230.139282 1657.737427 231.135193 1122.526611 232.155548 1470.210327 255.210648 1349.40271 256.158905 1432.558472 258.196991 1639.497681 271.205872 1743.887207 271.2453 3902.706787 272.124176 989.355774 272.15976 2234.711914 272.220428 5959.484375 273.092896 8919.888672 273.186279 4751.63623 273.220917 89928.742188 274.175415 1213.636841 274.224518 10151.526367 274.271545 1059.38623 END IONS BEGIN IONS TITLE=CCMSLIB00016340020 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340020 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340020 SCANS=1615 81.070572 2580.480713 82.066071 1183.206421 83.061623 1363.561646 83.086617 921.136108 85.077286 1952.869385 85.102325 2278.415039 86.061485 929.918152 89.558884 880.024475 90.050194 5837.329102 90.055428 111152.484375 91.053963 1020.917664 91.059647 4364.036621 95.061401 1587.348022 95.085922 6812.899414 96.056625 972.458557 97.065643 3441.125732 97.077614 1212.328857 102.324585 815.887268 107.086609 1003.410461 109.076637 2367.562988 109.102356 2201.863037 110.072464 3720.230469 111.081413 4030.578857 111.092613 1534.679932 112.088516 3827.337158 121.076698 1165.034058 122.072388 1816.982422 123.117737 1444.235962 124.088226 4002.556641 130.407822 987.888062 133.10321 1132.440918 135.081467 1552.899292 135.118011 983.574158 136.087967 2025.645996 137.082809 1181.316162 139.56958 879.592651 146.999191 1714.689453 148.088226 1606.01062 149.082977 1552.588013 149.097168 1074.785889 150.102478 11785.353516 151.09996 1977.20166 160.074875 1005.053101 160.086838 870.957031 161.083817 1344.018066 163.099716 1584.53064 165.010788 6098.498047 174.01091 5031.212891 175.099274 1487.26355 176.095917 1018.190186 178.108948 968.470825 183.17688 1017.683899 188.095276 1476.35376 189.115433 1838.53772 190.111038 1814.697876 192.890213 999.720215 201.166702 3896.261475 203.146194 1450.509277 214.111435 1285.178467 229.122299 1053.129883 230.141663 1134.73584 232.072006 3402.071289 232.157715 1303.454834 243.141205 1066.745972 271.208344 1611.950562 271.250275 3926.82666 272.163696 4751.950684 272.223602 1369.413818 273.094238 18905.15625 273.169098 2662.813965 273.19104 9095.543945 273.220856 79909.992188 274.100494 1443.660767 274.180267 2239.022949 274.223877 11938.94043 END IONS BEGIN IONS TITLE=CCMSLIB00016340021 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340021 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340021 SCANS=1616 80.331108 965.474731 81.070663 2224.591553 83.061287 1351.28418 83.08654 2080.012939 85.077003 1214.996704 85.102234 1508.893555 87.045303 1011.703796 90.050255 5084.240723 90.055435 94967.398438 91.059143 3150.277344 95.061592 1342.266724 95.086884 5614.782715 97.066025 3919.406982 102.234032 877.595093 107.086922 1485.698486 109.077179 3370.782715 109.102768 4520.109863 110.072655 4311.241699 110.68251 1039.380127 111.081345 2286.869873 111.093033 1918.041016 121.066055 1498.594238 121.102119 1181.424316 122.072533 1487.497192 123.119095 969.851074 124.088249 1573.147217 130.801437 862.328064 135.081421 1861.421509 136.088486 1396.75 137.096497 1219.585083 146.999283 1371.139771 147.118195 1088.600708 148.088058 2906.473877 149.084351 1301.428955 149.097824 1373.174683 149.133743 1385.325439 150.102463 15368.320312 161.083969 1387.475464 163.113525 1147.997681 165.010468 6358.486816 165.11496 986.564941 174.008606 7394.969238 177.165482 1800.694702 183.176117 1506.039551 190.110626 2000.533936 191.13147 1272.834595 192.129669 1051.251709 201.166382 4167.568848 203.144684 3127.840332 216.129349 931.060547 232.07045 2604.890869 232.158707 4261.131348 258.19989 1472.318481 265.548828 940.469849 271.209869 3678.220215 272.162445 4926.678711 272.210632 1066.177612 272.258942 1304.782104 273.099152 15195.613281 273.159393 1528.370728 273.191071 7593.308594 273.221008 83925.632812 274.10025 1267.333252 274.179443 1270.800537 274.223938 11384.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016340022 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340022 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340022 SCANS=1617 76.826004 796.641357 83.08654 1195.808105 84.960945 3512.842529 90.055496 39041.050781 90.296967 972.864502 90.977905 1129.018677 95.086876 1997.836792 109.102303 1335.099609 135.331406 950.201599 150.10379 1477.54126 155.976028 936.399048 156.175232 1115.170654 160.576355 877.979797 183.469757 836.9422 184.777069 1087.847168 192.911575 2796.924805 195.140747 7266.421875 219.185272 906.319702 220.908295 1489.502075 228.198837 1067.004883 232.929886 1234.15332 248.902649 1361.934937 255.162445 3540.068604 266.915619 1656.735474 272.153717 3438.454834 272.237396 1554.914185 272.260254 7607.282227 273.098785 5775.969727 273.223724 1046.613159 END IONS BEGIN IONS TITLE=CCMSLIB00016340023 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340023 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340023 SCANS=1618 78.184296 820.501099 78.285744 732.774902 81.071205 3656.899902 83.086494 3212.429443 85.102486 4018.380371 88.077003 911.188171 90.055443 68161.476562 91.05941 1198.72876 93.071381 851.218567 95.086159 7561.993164 97.102158 1158.593262 105.767723 898.71637 109.102669 4754.338379 123.118217 1158.241211 130.916031 839.823486 150.104416 4578.244629 161.095901 1122.172119 183.17691 4223.145996 203.145691 3654.286621 245.228043 963.794922 271.17218 1669.229004 271.206329 1217.010986 271.322418 5027.109863 272.124268 1282.24292 272.265137 1744.544922 272.299011 10218.924805 272.324829 1288.908936 273.093842 14926.216797 273.149292 1820.781616 273.189453 8340.318359 273.226135 8487.113281 273.301758 2087.481689 274.230316 1562.973022 274.273315 23557.904297 END IONS BEGIN IONS TITLE=CCMSLIB00016340024 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340024 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340024 SCANS=1619 79.271965 2033.063354 81.070038 32511.660156 83.085579 27770.150391 84.201363 1887.668701 85.064941 2570.066895 85.101265 55824.609375 89.502205 2225.179443 90.054993 730847.25 91.904991 2706.654541 93.070007 3355.007568 95.085518 101555.640625 97.101143 13881.438477 106.919258 1977.957031 109.101196 73066.992188 123.117126 13562.091797 136.020996 2754.023193 165.163132 10862.052734 183.174286 118467.007812 200.200485 7926.246582 212.115631 4571.849609 212.200623 35142.230469 225.284698 2029.511597 226.217377 2891.888428 254.211655 155851.109375 256.195526 2606.746094 265.836578 2507.988281 272.174896 12645.088867 272.223053 34968.011719 272.29538 7989.099609 END IONS BEGIN IONS TITLE=CCMSLIB00016340025 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340025 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340025 SCANS=1620 79.05529 995.480164 81.070412 16361.699219 82.074547 1813.426147 83.086082 13938.701172 85.065964 2018.012817 85.102547 4354.230469 86.127472 857.372803 88.077354 1296.222168 90.050308 6460.818848 90.055443 111391.523438 91.059692 4452.489258 93.071068 1261.230591 95.086014 30750.130859 96.090355 5333.897949 97.102592 9053.699219 107.086464 3103.658691 109.101524 19531.380859 110.105637 3257.658691 111.118362 4722.149414 112.12191 990.340515 119.077339 934.760925 119.086746 1147.032837 121.102966 4745.281738 123.116844 8298.739258 125.133629 1391.318359 133.102859 1327.37085 135.118607 7276.427734 136.12175 1279.583374 137.133972 2126.299316 138.368332 1069.043091 143.086258 1061.036743 147.118317 1117.278931 149.133789 1136.329102 150.103897 2221.113525 165.053772 1026.218872 183.118118 2379.132568 183.176575 4329.878906 203.145798 2089.342529 207.212646 2495.199463 208.218048 1034.196045 214.162674 1330.161865 217.197327 1461.318115 218.199341 1207.207031 227.145477 983.5979 230.142334 1321.629883 235.207153 1597.408447 236.21048 1241.781738 253.21965 1648.732056 255.179504 1238.08252 271.170227 2080.333252 271.227142 13297.823242 272.154053 3676.946045 272.204773 5286.22168 272.228333 6854.379395 272.298676 4333.473633 272.691528 3954.260986 273.094208 18735.818359 273.157654 1480.345581 273.185303 9685.665039 273.22168 10970.772461 274.101746 1726.595215 274.229218 1791.725098 274.273743 30721.890625 279.612457 1063.651489 END IONS BEGIN IONS TITLE=CCMSLIB00016340026 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340026 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340026 SCANS=1621 81.071182 4996.75 82.517593 1008.162415 83.086624 2113.599365 85.102402 5382.381348 85.505318 1088.58252 88.076958 1133.893677 90.05014 3114.988525 90.05545 78829.765625 91.059471 2073.260254 95.085983 10835.237305 97.066277 1035.198853 97.102501 1377.10083 99.081314 945.73877 101.060715 969.808472 106.087395 1063.858032 107.043221 926.508545 107.086372 1181.203369 109.102524 5924.289551 111.358849 851.157043 121.066254 982.748352 123.117821 1562.806641 124.088097 1183.425293 145.102859 1200.078857 147.010574 1013.135132 150.103943 2191.953125 183.176178 1723.684814 203.145096 1762.299316 229.686447 959.031372 230.1418 1688.629639 256.265717 2104.544922 271.173462 1057.883301 272.151825 1962.982544 272.264709 1197.001709 272.29718 2760.637207 273.09375 12281.657227 273.143585 1231.703247 273.191498 8236.604492 273.225006 7058.841797 274.101929 1217.081909 274.192993 1050.243408 274.230072 1690.946289 274.273682 49002.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016340027 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340027 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340027 SCANS=1622 76.040627 4977.306152 79.054817 8781.911133 81.066238 2738.991943 81.070518 48346.699219 82.074463 2423.960938 83.050255 1668.64502 83.086121 37470.070312 84.090195 2536.938965 85.065361 27122.482422 85.10183 35102.257812 86.10585 4104.58252 90.055519 1191162.875 91.04763 1072.678711 91.053894 7175.134277 91.058846 42078.675781 92.060539 1519.128174 93.07045 15759.513672 93.408882 1056.445312 95.050461 2375.179932 95.080551 5589.977051 95.086021 91939.40625 96.089554 12456.84375 97.066315 6964.651367 97.101669 30042.509766 98.105782 2325.210693 99.045006 1091.575562 99.08094 8979.074219 100.085022 1190.146973 103.076706 4437.221191 105.070633 9281.99707 107.050781 1097.056763 107.087135 15338.478516 108.090034 1166.359131 109.058029 967.993958 109.065613 3397.993652 109.094727 3696.434082 109.10154 62938.792969 110.105217 8701.646484 111.082199 4795.722168 111.1185 7924.772461 113.060875 1531.095825 113.097473 2157.614258 114.373451 1030.421021 117.071243 2018.858032 119.087158 12400.085938 120.057205 1068.300781 120.09037 1466.899658 121.101418 20673.404297 122.105522 3530.039551 123.081612 1944.520752 123.116982 18425.148438 124.121666 1694.634521 125.097908 6718.553223 125.133873 1363.300659 127.112289 1332.303711 131.087296 4734.429688 132.359528 1201.710327 133.101318 19204.345703 134.105606 1826.853516 135.081787 2181.586182 135.117065 20176.439453 136.121796 1298.144775 137.098068 6068.386719 137.13356 4543.209473 138.100433 1511.695068 138.882706 1003.030823 139.076675 1555.691406 139.113632 7285.598633 141.092499 1686.322144 141.128632 2600.923096 143.086472 2529.424072 145.103241 8991.063477 147.081238 1634.996094 147.116684 10696.796875 148.121841 1294.966675 149.097504 1898.220703 149.134735 6498.52002 151.07782 1322.96936 151.11348 4611.538574 151.149994 5561.402832 152.116974 1091.939209 153.127716 8513.19043 155.086884 1498.742676 155.108215 1502.325195 157.103012 4685.779297 159.08252 1761.588257 159.116913 9564.256836 161.132278 10321.681641 162.137634 1686.520386 163.113251 1518.577026 163.150314 6412.804199 165.128693 1856.635742 165.16568 1511.035156 169.103531 1305.288208 171.119141 7062.654785 171.140564 5468.864746 173.132446 8516.933594 175.11377 2030.836182 175.150436 5852.92627 177.165894 2570.405518 179.14473 2013.866699 181.161423 1768.338867 183.118546 2006.574829 183.174393 18922.197266 185.12001 1403.983154 185.135712 5325.006836 187.15007 2019.912964 189.129272 1897.317505 189.165817 2591.135498 191.18132 1933.480225 199.112793 1583.472412 199.15126 4804.695312 201.166077 1955.113281 203.073441 1671.940552 203.129517 1543.337158 205.155502 1197.986206 212.151978 1508.595581 213.12912 1587.382935 213.165863 1705.656006 215.145081 4119.67334 215.182327 4040.104736 215.96637 1312.996826 217.125473 1581.615723 217.144089 1676.935669 217.198532 14467.483398 218.202042 8280.063477 227.18219 1426.5448 227.203049 1524.517822 229.16153 1594.92395 235.205627 9452.102539 236.21312 4389.348633 237.18959 4658.486816 237.221588 1224.655273 253.198227 2123.07666 254.218018 1759.314453 255.142593 2218.254639 255.175964 2611.61792 255.215042 7027.492676 271.172791 4560.946289 271.206299 2334.425781 271.229584 3598.414062 271.318939 12065.328125 272.176575 3202.948242 272.224701 23412.425781 272.325684 1570.622314 273.098999 1848.82373 273.152252 11130.712891 273.187866 12188.117188 273.22583 20194.882812 273.254211 1438.659058 274.153656 1951.793579 274.185852 2478.23584 274.228638 5407.119629 274.273895 22586.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016340028 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340028 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340028 SCANS=1623 82.490021 841.754944 82.981178 846.4245 84.960701 2038.711304 85.436897 838.371216 90.050491 2308.534424 90.055496 51799.417969 90.977882 1539.707642 91.059792 1908.975342 95.086594 1937.311279 105.960449 971.303162 106.937248 804.740417 109.102356 1062.631592 115.297409 983.912354 123.118095 1193.287598 123.25872 831.152405 144.937347 932.100403 176.521423 951.247986 183.814529 841.417053 192.912857 4077.66626 210.924072 1038.989624 220.907608 1786.531128 221.39328 838.974487 232.931213 1400.126099 248.902008 2966.598389 250.941162 983.984253 266.913605 2117.045654 273.097443 1568.799561 273.137421 973.641235 273.170135 1547.187378 END IONS BEGIN IONS TITLE=CCMSLIB00016340029 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340029 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340029 SCANS=1624 81.071083 3634.563232 83.086479 1828.347168 85.102486 5672.552246 88.076942 820.85199 90.05545 78351.601562 91.059547 1947.057129 95.086052 8410.115234 97.102341 1394.126709 106.087502 1205.004639 107.086494 1188.245605 109.102791 5130.936523 123.11821 1133.417603 139.441177 911.161011 150.104156 3868.790527 155.976425 1115.982056 174.105408 892.831421 175.148788 1230.282593 183.176941 3905.094971 184.179611 1318.651733 192.912018 1212.276611 203.144699 1461.732666 230.141617 1627.28186 231.125031 1016.005493 232.169876 1529.197632 255.177811 2011.446533 271.170441 1960.359985 271.207336 1258.034546 272.295105 13580.097656 273.093689 15606.896484 273.188171 11682.899414 273.225464 8755.803711 273.299957 2677.943604 274.100952 1321.830811 274.189209 1122.81543 274.274048 31471.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016340030 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340030 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340030 SCANS=1625 81.071037 993.286621 81.893295 871.191162 83.086967 967.095459 84.961121 3972.088379 85.25824 1004.182861 85.927536 766.867004 90.055489 33437.960938 90.977707 1217.542847 95.086761 3662.048828 99.805672 878.685181 100.014061 779.041931 109.102295 1451.958374 124.08831 1062.910034 150.104507 1201.074097 151.149185 1276.567261 175.149643 1885.805542 192.911667 2640.194336 193.161591 1861.216064 194.911774 940.424744 195.137878 9036.941406 210.922775 1111.444946 228.196228 6880.76123 232.929886 947.204773 238.45105 1209.669678 248.901077 1512.693604 250.944504 1247.720337 255.139053 1215.943115 255.162933 4602.413574 255.252426 913.553528 266.914093 1510.420166 272.153839 1252.749634 272.236969 1307.396973 272.262817 2098.474121 273.097717 5285.342285 273.222046 1238.031128 END IONS BEGIN IONS TITLE=CCMSLIB00016340031 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340031 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340031 SCANS=1626 79.619507 881.94281 81.07058 8129.963867 83.086052 7310.590332 85.065826 1046.776001 85.101791 10659.708008 90.055473 441191.625 91.053688 2485.745361 91.058739 16292.574219 92.060402 1146.442017 95.08699 19619.832031 96.090065 1444.154053 97.10257 4345.219727 106.087631 1616.668579 107.086929 1164.754028 109.101456 13494.179688 111.118301 1261.118286 119.087097 1470.480469 121.102402 1140.741089 123.118576 5218.22168 137.993683 991.562561 147.117905 1634.791748 150.103378 2926.766113 183.17688 8854.086914 186.130005 1537.351807 186.617157 1322.550049 203.145767 4382.15332 255.139221 1233.542236 271.171875 1441.860229 271.210571 1376.78064 271.318634 8551.338867 272.202484 2367.640625 272.22467 8788.958984 272.299164 12327.28125 273.098755 13919.400391 273.154144 1325.00769 273.188538 9966.589844 273.221832 12444.207031 273.302826 3954.286133 274.193817 1934.904785 274.229309 1291.109131 274.273621 30374.833984 282.15863 1011.254456 END IONS BEGIN IONS TITLE=CCMSLIB00016340032 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340032 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340032 SCANS=1627 77.718979 982.781006 84.960991 5002.600586 85.102264 1351.265869 86.118988 839.786377 90.050423 3507.305176 90.055481 69812.929688 91.059639 1340.566162 91.631729 975.628601 95.086502 1393.524048 107.21154 898.43103 109.102524 2062.907959 150.104446 1387.395752 161.442245 938.049072 192.912872 5325.302246 195.465378 985.207642 210.924911 1072.40686 220.907822 1632.052246 232.929626 1251.734131 238.919647 3716.332764 248.902344 2936.484863 250.942474 1736.7677 254.1017 1046.931763 266.915344 1951.33728 272.154877 1400.46228 273.098969 3971.67627 281.221436 885.355774 END IONS BEGIN IONS TITLE=CCMSLIB00016340033 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340033 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340033 SCANS=1628 81.070473 9576.329102 82.073936 950.273071 83.086105 6312.930664 85.065414 1020.380798 85.101685 14748.064453 87.044708 3800.041748 90.055489 701349.125 91.053131 2833.313477 91.058739 27003.240234 92.05983 1172.369873 95.08609 26782.119141 96.089226 1214.04126 97.065193 3880.693604 97.101532 1086.168335 98.224449 1003.614075 109.101509 15344.458984 110.071617 3743.244629 112.087021 1358.670776 115.964211 1012.069031 121.101891 926.11908 123.116776 2044.045044 131.070084 1000.04303 135.079819 1506.812256 136.086258 1014.953552 145.102081 1207.907349 146.997833 1130.523438 148.086533 1583.360596 150.102661 12943.152344 163.097885 1734.739502 165.008621 5138.336426 172.615234 1149.379761 174.008911 3952.718994 181.608902 940.229004 183.174271 10860.897461 184.178391 1033.133545 189.112137 1376.7229 190.108383 1514.499634 199.148407 1233.863159 201.165146 3703.230225 203.14212 1285.859253 214.335632 910.745056 217.159424 1242.8927 230.115723 972.490112 230.140747 1762.36438 230.24736 1707.545166 231.135941 1358.156982 255.211044 3647.092529 271.204895 1749.372681 271.245483 7248.457031 272.1604 5158.980957 272.222504 17508.375 272.250854 1538.054565 273.093964 12280.240234 273.221222 90455.125 274.141418 1562.518433 274.175232 1773.796265 274.225067 11297.567383 END IONS BEGIN IONS TITLE=CCMSLIB00016340034 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340034 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340034 SCANS=1629 78.144287 882.434448 81.065971 861.882568 81.07016 6728.686035 83.06089 1036.286255 83.086227 1515.271362 85.101761 6470.978516 87.044388 1496.316284 90.055458 241998.171875 91.0588 8975.048828 95.0858 10502.175781 97.065208 1931.600464 97.101334 972.304321 104.02668 1379.196777 104.734566 842.917297 105.070412 1181.272949 109.076523 1409.114868 109.101593 9320.474609 110.071693 2005.667358 111.080421 2351.605469 112.087013 1238.779907 120.090599 929.539307 121.10096 1138.341187 122.071228 1669.134399 123.081505 1182.495728 123.091911 1102.687378 123.117012 1260.780273 125.070862 1001.169678 134.071945 1395.876099 135.080154 1299.268188 136.086563 2043.624878 145.10141 1059.053711 146.071503 1045.447144 146.997589 1670.043823 147.116058 1015.637634 149.082764 1216.075317 149.095581 1484.928955 150.102509 16470.945312 151.097809 1608.504761 156.428391 1001.78363 159.87941 1049.06311 162.102448 993.634888 163.097687 1463.724121 163.112137 1042.987183 164.093262 968.16394 165.008286 7176.516113 174.008499 6427.702637 175.42952 929.709106 177.164185 1003.305847 183.173981 3827.90625 188.092682 1017.414368 190.108963 1561.817993 201.163834 4469.012207 203.104889 1047.801147 203.142792 4224.79248 210.321915 1074.495728 230.140915 1206.070435 230.246796 1450.686646 232.154663 1487.376221 258.197906 1539.109497 270.933258 959.897888 271.205231 4146.837402 271.245605 4962.42041 272.159973 1934.792847 272.222992 3297.843994 273.094238 12279.375977 273.189453 4034.270752 273.220917 94643.179688 274.099609 1241.696289 274.177521 1002.609619 274.223511 8768.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016340035 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340035 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340035 SCANS=1630 81.070511 13560.692383 82.074333 1838.463379 83.08606 13241.849609 83.525131 865.553528 84.089851 1532.262817 84.447586 985.363159 84.891243 1047.356934 85.065742 1508.068359 85.10247 6070.377441 90.050163 11854.217773 90.055481 253450.5625 91.054543 1505.212524 91.058838 8251.613281 93.070854 1048.00708 95.085991 32672.494141 96.089836 3725.459229 97.102585 8453.557617 99.081726 1369.293213 107.086716 2222.801758 109.101608 20888.09375 110.106155 4410.407227 111.082245 1061.200073 111.118065 3708.301514 119.086731 1237.213379 121.102951 4330.094727 123.11705 8070.312988 133.102432 1445.342773 135.118317 5842.039062 137.133636 3575.657715 146.106033 1091.352417 146.384811 908.777283 147.11824 1167.692383 149.098175 1002.420044 149.133957 1133.187622 150.103851 2152.289551 151.149155 2191.119629 153.129929 1145.18103 161.097382 1287.602539 161.133743 1169.556763 174.129822 1390.410889 175.149765 1102.809448 183.176727 4638.067383 203.145203 2256.247559 207.212769 1716.798218 213.166168 999.04718 214.160934 1172.259521 217.142502 1080.077148 217.198257 2217.383057 227.144836 1779.620728 235.207184 1587.0625 238.452316 1345.69812 271.172882 1266.74939 271.227692 9249.134766 271.322632 1383.970703 272.15271 4589.871582 272.203888 6908.263672 272.232483 5157.216797 272.298553 4599.708984 272.692291 1104.107422 273.093445 17167.640625 273.144989 1158.46814 273.188538 9553.947266 273.221252 11582.240234 274.100525 1433.244385 274.193665 1396.597656 274.228668 1532.853027 274.273926 30920.443359 END IONS BEGIN IONS TITLE=CCMSLIB00016340036 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340036 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340036 SCANS=1631 78.643883 864.533875 81.071266 1862.8573 83.086281 2804.954102 84.360741 841.50592 85.102631 4295.33252 88.076584 929.58783 90.050316 4600.48584 90.055473 72135.140625 91.059494 2237.60498 95.086067 10014.892578 95.92112 929.025757 97.066483 1322.202026 106.087364 1031.663574 109.101418 8194.461914 123.118034 1959.957031 124.08812 1496.101196 137.589386 888.207153 137.599121 1003.442871 150.103439 1841.666626 151.11351 882.580994 183.176025 1632.092773 203.145798 2027.649902 213.907562 973.455811 240.233917 2769.45459 244.036209 959.720703 254.251038 1318.067383 255.176743 1092.174561 256.266418 1219.977539 269.212921 1112.987061 271.171539 1529.621338 272.126282 1355.224854 272.154541 4699.488281 272.300018 4946.03418 273.098999 10123.760742 273.145172 1728.528076 273.189758 7816.930664 273.221588 6889.241211 274.230133 1602.777344 274.273926 42588.925781 END IONS BEGIN IONS TITLE=CCMSLIB00016340037 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340037 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340037 SCANS=1632 81.070953 2233.545166 83.086594 1906.651367 83.512886 901.068054 85.102089 2419.828125 90.050301 4333.770508 90.055458 74561.710938 91.059357 1745.087891 93.070839 1239.285889 95.085754 7395.835449 96.090309 1045.578491 97.066116 1414.306274 97.102798 1342.580933 101.407417 985.974609 104.072128 4326.667969 106.087341 1404.463379 107.756714 956.209045 109.101486 8159.605957 110.105507 1485.466675 121.102165 1087.680664 124.088257 1669.42749 148.08844 1038.22644 150.103943 1878.390747 177.009003 966.130493 177.166565 933.738342 183.17543 1481.886475 203.14505 2123.713867 217.197266 978.34729 230.14212 1621.35791 255.177963 1443.280029 256.266235 1392.965088 258.454956 1064.79248 271.210175 1237.090332 272.124146 1209.308472 272.153961 4717.589844 272.232269 1824.83313 272.262665 25101.814453 272.298309 3988.7146 273.094208 12681.884766 273.146637 1080.685913 273.190033 7427.83252 273.225555 7457.891113 273.265625 5878.705566 274.23175 3937.703613 274.273712 52969.359375 279.551605 969.204529 END IONS BEGIN IONS TITLE=CCMSLIB00016340038 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340038 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340038 SCANS=1633 77.63797 838.613159 81.07135 4207.814453 83.086609 1680.441895 84.791618 793.261841 85.066277 916.708496 85.102638 4793.433594 88.076836 2905.469727 90.050308 4488.933105 90.055519 91000.679688 91.059532 2544.305908 95.086105 11241.364258 97.102699 1501.777466 106.087563 1740.130127 109.102921 6459.267578 110.106033 970.194824 111.118446 967.328674 123.117561 1021.69751 131.087296 924.564331 135.117645 993.251465 142.834396 930.19635 148.088531 1052.00061 150.104599 3612.956787 159.117584 1003.527588 183.176895 4115.267578 195.14151 1080.704102 201.129532 999.653625 203.144775 1624.82312 230.143509 1249.046021 230.250931 1567.061157 237.187988 1122.793213 256.2659 1141.695679 272.15274 1859.773193 272.229218 1185.567627 272.260223 1114.750854 272.298981 3874.980713 273.099457 13900.135742 273.169434 5496.713867 273.189697 9722.439453 273.22641 8459.298828 274.102203 1578.911865 274.247223 3477.353271 274.273926 52319.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016340039 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340039 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340039 SCANS=1634 81.07106 3947.032471 83.086403 1653.381958 85.102455 4606.120605 86.105705 990.168213 88.076653 1484.498779 90.05011 3598.365479 90.055443 86237.226562 90.990028 1041.445557 91.054695 1001.601501 91.0597 4734.210938 95.086029 8797.600586 97.102486 1236.026978 109.102707 6235.93457 111.683083 907.968872 123.118217 1277.046265 145.102509 1071.457275 150.103119 3115.17334 160.259796 873.738953 161.135788 968.364258 183.177185 3961.094727 203.144821 968.891907 216.346725 855.275818 227.147766 1103.52063 238.452621 1089.783691 255.176178 999.409058 256.267303 1539.958252 271.321991 1759.373169 272.125702 994.622253 272.151886 3011.391113 272.297913 1889.075439 273.098816 9805.345703 273.144196 1967.477539 273.18924 8029.96875 273.225494 5173.401855 274.273499 37834.222656 END IONS BEGIN IONS TITLE=CCMSLIB00016340040 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340040 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340040 SCANS=1635 81.070976 1971.171875 85.065659 1215.910767 85.102516 3890.251709 88.077034 1605.849731 90.050247 3910.403564 90.055496 69064.765625 91.059586 2187.046631 95.085938 7165.007812 97.1026 1170.776367 102.092155 1259.741211 106.086746 841.790344 109.095726 988.335388 109.102684 4800.063477 124.088493 1173.82666 135.118271 1283.722778 147.082397 1242.487671 150.104095 2165.696289 179.147095 984.902222 183.176987 3976.654297 188.708832 1030.671753 230.143478 1103.210571 230.250854 1320.196411 254.251129 1420.555176 256.267609 1499.608276 272.127472 1238.096436 272.154388 4121.510254 272.298706 3656.863525 273.098938 11498.306641 273.146301 1069.852783 273.189331 5129.496094 273.224884 6341.561523 274.228943 1338.445068 274.273987 47308.925781 END IONS BEGIN IONS TITLE=CCMSLIB00016340041 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340041 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340041 SCANS=1636 81.046127 1096.390137 81.07103 1682.188599 83.061554 881.192322 85.102272 1282.651978 90.050285 6011.927246 90.055473 107503.6875 91.059486 1792.284302 95.061554 1207.965942 95.086212 6726.741211 97.066147 2244.959229 97.077156 1306.4198 98.072395 1071.711426 107.086563 1353.398193 109.076736 1976.196411 109.102821 4878.688965 110.072792 3770.202393 111.081657 1558.802856 111.092705 1363.211914 112.087967 2134.278564 121.102478 1463.724976 122.073036 1908.320679 124.087883 1405.690186 124.128044 925.685364 135.067627 985.130676 135.081696 1877.782837 136.088318 1849.662476 137.083679 1016.506409 146.999847 986.79895 148.088058 1705.239502 149.083817 1964.250244 149.096924 1454.710693 150.102768 16188.520508 163.09938 1672.194824 164.094742 1310.326294 165.010773 6477.802246 174.011276 8274.262695 175.785141 1151.148926 187.100052 1465.429077 188.095337 1745.063843 189.166595 1269.473755 190.111145 1919.224609 201.166336 3835.687988 203.145325 1366.478149 208.35083 938.027588 229.19838 924.279236 230.14209 1434.565796 231.139145 3784.724609 232.071899 3654.507812 232.158859 1855.011719 271.2099 4829.229492 271.249512 2208.749268 272.165375 5633.036621 272.225677 1831.204834 272.256042 956.609802 273.094208 16183.553711 273.143463 1461.6604 273.191437 8933.993164 273.221069 98531.164062 274.102509 1310.221191 274.180939 3970.88623 274.224548 10916.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016340042 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340042 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340042 SCANS=1637 85.101151 1165.115479 90.055069 89169.695312 95.085747 2738.016846 109.101234 3026.235352 178.97287 1664.047607 195.138321 11832.59082 222.288849 1376.790405 254.248459 5405.848633 255.158951 7280.873047 272.295105 2883.501221 END IONS BEGIN IONS TITLE=CCMSLIB00016340043 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340043 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340043 SCANS=1638 81.070488 6323.346191 83.060951 1571.849976 83.086037 5034.686523 85.065254 1059.328247 85.101578 7808.019043 88.076523 867.876404 90.055481 377162.0 91.053802 1677.114624 91.058838 13005.782227 91.691269 898.625366 95.060966 1678.630981 95.086052 13940.935547 97.065063 1382.624512 97.076744 1569.985229 97.101448 1356.160645 106.086952 1091.317139 109.076622 1700.198853 109.101654 9695.443359 110.071663 2315.005615 111.080345 1483.381104 111.092102 1281.892944 112.086967 1933.664185 121.100868 1078.665405 122.071327 2391.476807 123.067604 1140.511841 123.117111 1220.36377 124.086761 1070.418457 135.066299 1582.394287 135.080048 1259.47583 136.08638 1048.363892 137.082352 1244.897095 138.101883 1141.170532 146.997711 1575.68811 147.067276 1018.933167 148.087387 1051.867676 149.082214 1971.292236 150.102646 14575.3125 163.098038 1959.70166 163.110947 948.659729 165.008087 7335.934082 165.163681 1248.069092 171.116241 1123.963989 173.132492 1132.696899 174.008682 7658.321289 178.10878 1109.284302 183.173615 6995.793457 189.113129 1800.072632 201.163666 5555.583496 203.143295 1731.733154 214.110245 1078.244629 229.11908 1685.488159 231.137024 1275.090332 232.156464 1981.597168 254.212357 1203.605957 271.20639 4314.23584 271.245331 5550.517578 272.1604 6915.47168 272.22348 8200.871094 273.093689 8380.036133 273.151337 1694.713135 273.185852 4413.21875 273.221039 95250.953125 274.136169 1106.127075 274.177795 2023.707275 274.225403 10934.764648 END IONS BEGIN IONS TITLE=CCMSLIB00016340044 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340044 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340044 SCANS=1639 77.34433 882.917419 81.070824 1838.845215 83.086639 3562.873047 85.102692 4028.187988 88.077034 1821.281616 88.47699 1044.894287 90.05027 2310.740723 90.055542 59853.71875 91.059135 1088.850708 95.08596 10589.991211 109.102615 6267.662598 119.087128 832.432007 121.101967 1019.414429 123.117546 1022.692383 132.931473 839.512085 145.102097 1008.63446 147.004898 824.572571 148.966965 830.78363 150.104019 1685.953735 153.654068 859.28302 155.976364 947.098816 183.175919 2900.300537 192.146561 911.055237 203.144974 1491.042847 205.787323 946.972656 230.141861 1348.583862 244.008316 1122.656006 244.208374 1071.077393 256.267487 2126.560547 271.173523 1015.199524 272.299072 1956.707397 273.093689 12746.71875 273.145905 1134.269897 273.167633 3850.834717 273.190857 6210.796875 273.225586 7527.714844 274.101776 1311.674316 274.194824 1187.217529 274.229492 1666.214966 274.273926 46771.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016340045 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340045 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340045 SCANS=1640 77.971024 768.491943 83.086525 898.726929 84.961105 768.437927 85.102402 1041.004272 87.044548 10982.969727 90.050354 1561.56189 90.05545 34235.644531 91.059242 1046.788086 95.086555 2116.394775 116.705856 890.825317 128.98056 1036.558228 134.120407 1124.465942 142.878845 1034.524048 162.445114 891.714539 206.191284 918.859985 215.699707 1157.430908 236.390228 934.659851 END IONS BEGIN IONS TITLE=CCMSLIB00016340046 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340046 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340046 SCANS=1641 81.07093 813.551331 84.961037 3612.749268 86.226196 895.582825 90.050224 4308.475098 90.055428 74161.195312 91.05925 2698.51416 95.086525 1185.200439 95.741211 957.609863 104.02076 964.734802 109.102112 1444.906616 115.065689 899.477661 117.800865 838.213135 150.10437 1245.184204 174.901718 1328.53833 183.175766 1028.050171 192.912888 1705.344116 210.923264 1549.996338 220.907837 1431.287231 232.930908 1833.986206 238.918152 1226.001465 243.198471 845.832947 248.903885 4361.38916 266.915253 4067.360596 272.153473 1557.583496 272.226074 1015.194519 273.099091 4692.822266 274.278259 988.216858 END IONS BEGIN IONS TITLE=CCMSLIB00016340047 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340047 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340047 SCANS=1642 76.848907 780.046387 81.071198 4421.803711 81.931595 832.831055 83.086716 3532.659668 83.327972 735.61615 85.09774 1316.040039 85.102547 6019.400879 86.308632 1012.282043 88.076797 996.893005 90.05027 5993.763184 90.055481 112876.890625 91.059631 4916.749512 95.085983 11204.498047 96.090126 901.972778 97.102051 1503.094482 100.649033 878.329224 101.289413 979.047241 102.092354 1294.553711 107.086143 1192.246826 109.102814 7715.762695 110.794937 903.514343 121.102158 1102.162354 123.11805 1602.606323 130.697891 987.61261 137.097076 1165.847412 150.103867 1917.810791 151.439697 966.48822 171.118851 977.566345 172.395737 1019.948547 175.151154 979.207825 183.177002 4555.650879 195.791687 982.148438 203.14534 1455.84375 230.142181 1633.099487 233.080292 1382.27771 238.037201 1036.161499 255.178986 944.496826 256.265503 1223.196045 272.153442 2202.35083 272.267456 1543.488037 272.299072 5883.855957 273.099243 13380.791016 273.146698 2725.672363 273.190948 8615.988281 273.225433 8024.664062 273.265381 919.183777 274.10022 1079.41626 274.273773 31105.056641 283.266541 1534.564453 END IONS BEGIN IONS TITLE=CCMSLIB00016340048 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340048 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340048 SCANS=1643 77.977028 1025.815186 79.881706 851.041687 81.046089 1122.512085 81.071266 4821.089355 83.061287 954.219971 83.086739 1180.733276 85.102264 1717.066528 87.045319 1323.143921 90.047661 5593.850586 90.050179 7347.09082 90.055428 151228.265625 91.059616 3646.292725 95.061348 1692.938965 95.085884 8229.828125 97.102486 1086.446777 104.027054 1153.859131 109.077576 1433.305908 109.102745 5665.781738 110.072311 3766.519043 111.081528 1581.046753 111.093124 1160.759766 111.103905 899.542664 112.087883 1476.563354 121.065918 1781.735107 121.102371 1441.866699 122.072762 1264.340088 123.118172 1263.334106 125.083244 1908.747559 135.082077 1741.042236 136.087814 1371.827148 137.083435 1676.530396 146.999283 2041.458252 148.087967 1845.305786 149.083496 1186.018066 150.104568 14935.041016 150.624329 1040.532593 163.099762 2010.064331 165.010681 7503.525391 174.011154 8039.641602 175.005875 1323.136108 175.099564 1097.63916 183.176575 3707.053467 190.110336 1985.222412 201.166855 4095.08374 203.144928 1372.836304 214.111481 1239.423096 230.118637 1198.462769 230.142487 2234.192871 231.139221 1312.036865 232.071823 1803.772583 232.157486 2769.980225 271.209961 2239.505859 271.249725 4080.227051 272.129364 1183.623779 272.165466 4905.075195 272.225098 1458.731689 273.093811 15721.208984 273.191345 7314.757812 273.220856 77920.617188 274.104492 1140.46228 274.224457 12292.091797 END IONS BEGIN IONS TITLE=CCMSLIB00016340049 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340049 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340049 SCANS=1644 79.055458 1401.615479 81.070435 24002.482422 82.074165 1158.282593 83.024811 988.531616 83.086014 18507.085938 85.066124 5318.865234 85.096954 2063.37793 85.101692 36440.210938 86.105461 1209.383667 90.055428 666808.9375 91.053612 4000.950439 91.058807 22476.007812 92.060333 2212.744141 93.065483 1013.65509 93.071167 4578.737305 95.085915 60359.5625 96.090294 5464.116211 97.101692 9918.563477 99.081451 1886.993042 99.118561 1331.214233 106.087311 1324.114868 107.086823 1639.055176 109.101402 50597.21875 110.098938 1122.73999 110.106094 5596.700684 111.081886 1809.900879 111.117287 989.024597 113.097359 1085.204224 119.087021 4611.05127 121.065849 1670.96167 121.102776 5194.054199 122.675308 1286.828613 123.08149 1212.702759 123.116859 11510.364258 124.121292 1331.918823 125.097549 948.420959 127.112564 1384.731445 133.102737 5311.465332 135.081039 1047.192871 135.11795 2026.952759 137.097336 1401.03479 137.133835 1956.678345 143.086609 1446.416138 145.10228 1446.937988 147.081436 1778.914551 147.118637 1632.061157 149.134064 1523.487671 149.860672 981.847717 150.103088 3252.624512 155.976181 1300.187012 157.102646 2186.155029 159.117905 1808.799683 161.099014 1153.84375 163.07663 2365.15332 165.16597 4799.364746 167.144714 1234.19043 171.118973 1549.460449 173.099197 1474.436157 173.133087 1597.932739 175.113205 1230.616577 175.149292 1246.98645 183.17421 32405.728516 184.180435 4988.92627 185.098312 1213.293457 185.133881 1270.376709 186.130356 9375.529297 186.631973 5277.361816 189.129959 1464.295532 191.181885 1363.358032 195.119827 1649.383789 197.134399 1094.106567 198.388748 1143.922119 199.113983 1880.601318 199.134293 1941.595459 202.385269 995.222351 203.142944 8780.085938 203.180862 1230.947388 211.150665 1617.331787 213.130249 4205.48291 213.166687 1449.265381 217.197327 1435.757202 219.211761 1233.299805 227.145477 1962.390625 227.181854 2004.772827 229.161758 1479.224976 230.142914 1543.706787 230.250656 6013.139648 231.140976 1877.832031 232.167526 8179.596191 233.154785 4775.118652 237.18486 7954.696289 237.224136 1463.571655 238.450943 1390.744263 245.193497 2153.915283 245.230301 1572.986694 254.115173 1166.806763 254.21402 2034.591797 255.118484 4665.640625 255.139786 3550.603516 255.17421 7653.203125 256.265411 1348.625366 257.214691 5314.284668 271.120361 1337.327515 271.171478 2082.313721 271.209747 4592.123047 271.322845 4614.70166 272.123108 4185.529785 272.175018 5634.908691 272.225494 6890.92627 272.294525 37174.132812 272.687103 8850.56543 273.097992 7286.178711 273.120728 3864.220703 273.152008 15922.988281 273.18924 52499.257812 273.225433 16020.112305 273.297485 9270.673828 274.158478 1221.665649 274.192596 5449.523926 274.230347 1756.101685 274.273834 54638.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016340050 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340050 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340050 SCANS=1645 81.071274 3841.900635 83.086723 1655.612549 84.612541 839.884888 85.102669 4299.305176 88.07682 1520.87854 90.050285 4035.837646 90.055557 78197.710938 91.05394 1036.14209 91.059357 2865.442139 93.045723 968.842896 95.086082 10366.449219 107.086472 1492.613403 109.101501 8645.324219 150.104401 3738.636963 151.067322 1028.578613 173.765045 866.476379 183.176376 2176.91626 203.146011 1306.657715 210.173843 925.417664 221.146255 972.555115 254.249939 957.247375 256.265747 1049.127563 271.208618 1461.39856 271.323059 1495.299805 272.153412 2197.979736 272.264008 1856.973267 272.298462 3777.379639 273.099457 14845.485352 273.169983 7034.907227 273.191559 7701.758789 273.226227 8805.544922 273.259491 1016.21991 274.10199 1260.44397 274.273987 41713.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016340051 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340051 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340051 SCANS=1646 79.054123 5592.438965 79.187012 2555.281982 81.070084 147492.265625 83.085655 112896.265625 85.065056 8089.324219 85.101318 265474.125 86.060173 329450.5 90.055 10049177.0 93.069954 7468.702148 94.072884 3615.692871 95.049438 2970.174561 95.085541 478153.65625 97.101128 55759.230469 99.080215 6348.757324 99.11705 7478.286621 100.075363 4255.345215 104.070168 14249.611328 105.070343 4286.882812 107.085541 4912.748535 109.10125 287733.0625 110.104446 3654.894531 111.116348 4211.583496 118.086029 26967.738281 121.101326 3952.672119 123.080765 2638.203857 123.116943 66843.648438 133.100845 5441.86084 146.105927 2949.264648 147.0811 2760.371338 149.095657 5096.077637 150.099747 5221.441406 155.142761 5285.196777 156.174744 5857.788086 157.178238 7705.501465 158.179703 4548.630859 158.190796 50634.203125 159.116745 3164.849365 159.19397 138974.03125 160.197586 79300.304688 165.164047 24788.033203 170.105377 3805.5896 175.075577 3774.427002 183.174469 150637.015625 199.169052 6079.729004 213.128571 5017.47998 226.166931 3406.951172 231.138718 14403.413086 236.151917 3426.236572 240.10968 4516.261719 240.195938 61689.339844 254.160522 3893.026611 254.213211 17112.744141 254.247131 5301.520508 255.231461 5454.223145 272.222351 228440.21875 272.322357 4323057.5 END IONS BEGIN IONS TITLE=CCMSLIB00016340052 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340052 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340052 SCANS=1647 79.054314 5584.26123 81.070122 103979.46875 82.073395 6865.719238 83.080757 4389.84082 83.085716 90407.609375 84.088684 3475.646729 85.064842 7026.854492 85.101357 181194.96875 86.059967 10295.523438 90.055046 6895097.0 91.054565 2768.814941 91.869743 2345.222168 93.069962 7153.769531 94.073082 3158.364746 95.049324 2654.850098 95.085587 322331.625 96.088852 8487.520508 97.101135 35477.546875 98.104736 3169.343506 99.080208 5591.743164 99.117058 4133.255859 102.366714 2237.864014 105.070015 6032.07959 107.085716 7447.133301 108.380112 2485.866699 109.064522 2972.69165 109.101273 208973.265625 110.104668 8125.739258 111.080795 2657.881104 111.116562 4191.445312 119.085403 3243.496582 120.088631 4151.737305 121.101036 5335.177734 123.116837 43272.808594 124.120224 5749.849121 127.075935 2361.520264 127.111725 2392.489258 131.085419 3946.081299 133.101135 4468.353027 134.104874 4476.658691 135.116776 9273.668945 136.120346 6458.334473 137.133362 2638.281006 145.101105 3521.986084 147.11705 4754.623535 148.12001 4911.331543 149.095901 5090.808594 150.135971 2792.666504 153.127228 7416.457031 157.104477 2661.770752 158.191422 4058.915283 159.117874 2642.015381 159.193817 7329.791992 160.120956 2595.032715 160.197037 6024.826172 161.132721 2335.178467 162.13562 3954.977051 163.110474 2433.982178 165.164139 13719.348633 172.120361 3021.05542 173.095062 2259.935059 176.151474 3013.087891 177.163208 3294.099121 183.174561 100577.734375 184.119659 4127.569824 186.134811 2398.79126 195.116043 3122.950195 195.136139 3315.902344 198.137436 2579.296875 202.301834 2468.034912 208.214218 2830.114014 212.113876 4707.474609 218.198685 6226.188477 230.162567 2152.395752 231.138016 10364.179688 231.159119 12967.333008 236.173172 3801.027832 240.109451 2484.853271 240.195694 5340.765137 254.121674 2414.48877 254.160339 6177.621582 254.211853 8573.987305 254.247437 5357.370117 255.232544 12835.479492 272.135559 7561.620117 272.169678 29355.035156 272.200806 19551.558594 272.222015 98980.859375 272.297119 16948.736328 272.322296 354037.4375 292.324524 2722.510986 END IONS BEGIN IONS TITLE=CCMSLIB00016340053 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340053 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340053 SCANS=1648 79.137718 806.038574 79.959526 797.593811 81.070389 7223.614258 83.082634 1043.239136 83.086983 6666.079102 85.06617 1140.342041 85.101738 14823.880859 90.050278 28082.230469 90.055473 508942.625 91.053505 3157.257812 91.059769 16240.15918 95.085915 21075.054688 97.102539 4984.427246 105.070885 1030.558472 109.102753 13081.998047 111.480537 1005.995178 121.101974 1103.632812 123.11805 2675.962158 133.102234 1265.174805 147.527618 1061.601562 150.103378 2970.943359 155.156067 1210.106567 175.113174 1009.5802 183.174545 10359.478516 186.129669 1691.652344 203.145462 1750.619751 232.170334 1248.923828 255.177612 1059.609985 270.274628 1057.334717 271.171143 1541.849731 271.321442 1857.81958 272.152679 1905.451172 272.222595 12421.124023 272.294037 7883.722656 273.093811 18129.652344 273.149414 1547.532959 273.190002 8952.064453 273.226318 11006.463867 274.101532 1565.73584 274.230469 2023.145264 274.273895 33393.597656 END IONS BEGIN IONS TITLE=CCMSLIB00016340054 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340054 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340054 SCANS=1649 76.039474 3054.651855 77.00602 2826.789062 79.054375 9629.499023 81.033638 3758.429443 81.070099 77308.226562 82.073433 7795.706543 82.077827 3834.774414 83.049332 9514.09082 83.085709 62931.265625 84.057152 7845.436523 84.089035 6558.258789 85.028542 8406.537109 85.064911 24635.966797 85.101311 89768.460938 86.059921 3340.40332 86.104622 2483.134521 90.055038 3220485.75 91.05439 8363.356445 92.057991 2083.281982 93.069908 18636.46875 94.073112 4294.630859 95.049294 11238.116211 95.085579 175040.765625 96.056847 2128.125244 96.08873 16076.006836 97.06501 17383.615234 97.101219 31112.328125 98.073204 5004.310547 98.104652 7213.104492 98.983719 2842.348389 99.044243 7192.643555 99.080528 16902.330078 99.116837 3651.600098 100.075684 4095.733887 100.083275 2494.351074 101.059395 4628.793945 101.262367 2080.808105 104.070763 4697.090332 105.033981 3003.105957 105.070084 12721.835938 106.066895 2211.208984 106.073364 8199.000977 107.049362 2796.235596 107.085724 18486.544922 108.08886 5700.755859 109.064835 13519.455078 109.101288 120982.140625 110.073143 3270.473145 110.104309 16663.677734 111.043793 1953.687744 111.080261 18845.767578 111.116776 10339.832031 112.052124 2072.290527 112.088921 5427.195312 112.12043 4250.358887 113.059868 6179.350586 113.096016 11430.261719 115.075302 3110.171631 117.069786 3735.481934 119.049515 2724.820801 119.085602 14754.958984 120.088913 7787.667969 121.065117 4148.794922 121.101257 17413.085938 122.104851 6454.706055 123.080551 10001.366211 123.116852 36983.71875 124.120293 6748.577637 125.06002 4308.180664 125.096146 16343.06543 125.132477 2485.09082 126.103943 3889.823486 127.075432 9792.923828 127.111946 5914.591797 129.069534 2395.924316 131.085281 8968.180664 132.088913 3537.411865 133.065277 3758.043945 133.101501 8254.023438 134.104446 6219.55957 135.080597 5854.743164 135.116699 16308.246094 136.120667 6105.134277 137.059998 2730.591309 137.096252 11788.026367 137.132553 5762.514648 138.100006 6378.594727 138.136444 3362.965088 139.075302 8515.438477 139.111679 11081.449219 141.090851 12854.658203 141.127274 4578.706543 143.085587 6068.380371 144.089767 3953.809326 145.100876 6113.530762 145.121658 2357.430908 146.105347 2741.360352 147.080627 3655.262207 147.116913 7920.055176 148.120239 5578.768555 149.096115 14978.691406 149.132965 4114.479004 150.099503 17675.375 150.136032 2618.143799 151.111893 7340.94043 151.148361 2193.384277 152.151855 2472.476562 153.091431 6289.853027 153.127289 7701.612305 154.135651 3195.397217 155.086029 3362.743896 155.107025 15050.524414 156.089584 3698.116699 156.174942 24574.714844 157.100662 4367.229492 158.10527 3289.05127 159.117294 8424.665039 159.194092 3680.96582 160.084152 2882.772705 160.12059 6446.079102 161.096649 6399.108887 161.133316 5163.218262 162.100494 3798.918945 162.136154 5215.394531 163.11113 2707.602051 163.14975 2458.074219 164.115921 3296.301514 164.151764 2274.031006 165.091965 2798.316895 165.127487 7164.036621 165.163864 8113.130371 167.106995 4559.185059 167.14238 3645.143311 169.087006 2575.14209 169.10083 3544.216553 169.122421 9816.498047 170.104767 9041.964844 170.117615 2772.898193 171.080185 3729.790771 171.11705 4042.219238 172.12056 5363.560059 173.096878 4117.037598 173.132935 5259.609375 174.13623 3527.398193 175.015671 120630.554688 175.111893 4146.316895 176.115646 6332.020996 176.152237 4289.016113 179.142914 4211.501953 180.147415 2964.476562 181.122833 2254.895752 181.158264 2227.298828 182.131165 4242.736816 183.101654 5060.557129 183.116882 5148.157227 183.138565 17633.277344 183.174438 57661.128906 184.120499 11291.196289 185.096298 3099.130127 185.133255 4790.706543 186.102783 3177.722168 186.135757 3013.667725 187.111877 3307.330811 187.148499 4311.014648 188.115402 2765.506836 188.151871 4392.788086 189.127075 5580.873535 190.095917 2537.282959 190.130829 6513.618164 190.166718 3280.09082 191.142151 2012.015015 191.179459 6044.44043 193.122467 2172.638916 194.104767 3393.284912 195.11763 3240.19873 195.13765 2275.350586 196.182877 1901.205811 197.115585 3231.22998 197.133072 3145.5354 197.153656 9700.969727 198.100662 2871.979004 198.136612 6328.796387 200.152695 2658.813232 201.12793 3318.055176 202.132675 2838.283447 202.167419 2848.478027 208.120926 2513.12085 208.142868 2092.76001 208.17746 2022.998169 209.190536 7222.988281 211.112762 2242.996338 211.148499 3346.153809 212.060776 2646.010498 212.115097 17591.34375 212.152222 12389.536133 213.070816 2109.736816 213.127518 7735.961426 213.164246 3625.527832 214.131348 4074.872314 214.167557 3007.516602 216.110519 4088.232422 218.161636 2055.087646 218.199203 13583.930664 226.077652 3146.263428 226.129776 2406.010742 226.167862 17581.675781 227.143631 2460.723145 227.180176 3661.192383 228.183075 2783.565918 229.122559 2058.97876 230.121582 3172.969482 230.163315 9547.068359 231.101852 3959.491699 231.138336 19168.757812 231.175262 9300.578125 236.151672 8844.725586 236.210175 8416.950195 237.185379 6073.900391 240.110413 5679.635254 244.103012 1969.116089 244.134033 2186.981201 244.177704 8233.467773 244.214569 4923.439453 254.125443 4493.654785 254.16188 25462.498047 254.197617 7072.537109 254.248459 14955.928711 254.283432 6520.847168 255.11615 20556.646484 255.195663 6707.464844 255.231796 15014.390625 272.116425 12768.920898 272.140656 23982.537109 272.170135 77770.117188 272.202148 165613.640625 272.237091 44811.953125 272.294861 119361.679688 272.322754 239983.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016340055 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340055 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340055 SCANS=1650 81.071045 3138.965576 83.061462 1458.676636 83.0868 2073.515869 85.102539 3961.987793 87.045181 1605.99707 90.05024 8552.920898 90.055466 156960.140625 91.054298 1581.691406 91.059845 5726.244141 95.061584 1055.49292 95.0868 6341.478516 95.664337 835.720886 97.065895 1000.771179 97.077179 1999.379395 98.07235 955.0802 107.086693 1608.975952 109.076836 1296.207764 109.102798 6173.11377 110.072922 5511.9375 111.080948 1717.678345 112.088531 6459.400879 114.082947 867.874695 122.072838 1528.92749 124.088242 1835.397339 135.068039 1239.381226 136.088104 2233.885986 137.083282 1614.241089 143.532074 1043.795288 146.998444 2949.167236 147.068466 1826.228882 149.084656 1622.509521 149.097107 1535.615356 150.104538 11020.352539 161.085037 1077.805542 163.099503 2130.749512 163.149399 1165.381592 165.008301 8109.728516 174.011368 4840.446777 175.099731 2077.296143 177.166794 1235.006104 183.176758 3817.279785 187.098495 1074.313965 188.095184 1815.791992 189.090866 1534.620972 189.115509 2154.255615 190.111481 1453.140381 192.12619 1218.21228 195.140579 1264.815918 199.150253 1100.721313 201.167099 4311.848633 203.145615 1899.290771 214.112503 1576.61377 231.140335 1125.014038 232.070694 1296.195068 232.158844 1735.0 255.139084 1377.593384 271.209381 3869.408447 271.249084 3594.458008 272.1651 5051.430176 272.227692 1195.782715 273.094421 14593.141602 273.190979 10729.049805 273.220886 80862.96875 274.103821 1073.580566 274.138184 3090.791504 274.181549 2074.927002 274.224335 10575.154297 274.278564 1135.539429 END IONS BEGIN IONS TITLE=CCMSLIB00016340056 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340056 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340056 SCANS=1651 78.41687 842.070679 81.071075 837.725464 81.328484 783.450989 83.086502 980.794067 84.961105 3979.456055 85.102249 850.970337 86.160667 852.298096 90.050369 2409.549072 90.055458 52082.25 90.978088 1657.699585 91.059494 1600.389282 93.070999 1015.986572 95.086708 2050.599854 109.102402 1053.168823 126.719391 781.650696 135.181168 893.327576 138.50708 1036.49585 148.192307 824.82782 150.103928 1992.564575 192.913727 3685.323486 220.907211 1287.082886 230.143356 983.102844 232.930481 1719.753052 238.451675 1105.866211 238.918564 1788.275757 242.51944 951.376099 248.904144 2006.038818 266.913757 2791.891113 272.155914 1548.823853 272.22467 1124.889526 273.099457 5458.94873 273.136932 1097.97876 273.224854 1966.926758 274.279938 1005.832153 281.969727 950.400513 END IONS BEGIN IONS TITLE=CCMSLIB00016340057 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340057 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340057 SCANS=1652 81.07061 1903.193359 83.086021 3499.974854 85.101822 4278.416504 87.044296 1373.924683 87.699745 1015.513977 90.055458 183402.25 90.971069 883.030823 91.058876 4586.146484 95.08596 10292.358398 95.622726 826.534058 96.05619 889.292175 97.065468 3798.422852 97.101608 1912.882202 99.50444 1028.673706 109.076637 1876.161011 109.10141 7992.926758 110.071854 2146.615967 111.080566 3948.817383 111.09169 1235.83252 111.746574 907.965088 112.08741 2304.991943 119.085609 1336.919434 122.071312 1416.943604 123.117119 1889.303101 124.086899 1429.428101 125.081337 1018.991028 134.071381 1129.803589 135.080566 1801.271484 136.087387 1625.125854 146.998352 3689.249023 147.079224 875.225891 148.086884 1631.682129 149.082748 1502.052002 149.09552 1805.486206 150.102448 14930.65918 151.097397 1275.508179 157.623169 944.408936 161.082581 1417.230713 163.097824 1924.388794 163.110565 1113.932617 165.008392 8705.223633 174.008331 8239.143555 183.175003 3276.009033 189.113693 2108.983643 190.108734 1448.634521 190.569916 1019.901794 201.163391 6906.109375 203.143295 3759.840088 230.140869 1151.761719 232.156128 3917.365723 255.211533 1349.884155 258.197601 2198.270996 258.958954 980.399414 271.204865 2172.302979 271.244751 1504.206909 272.159515 3960.774902 272.221008 2037.218628 272.255951 1452.315796 273.093842 9407.956055 273.186188 6029.145508 273.220978 106914.460938 274.139374 1060.956909 274.176758 1582.917969 274.223633 14553.683594 END IONS BEGIN IONS TITLE=CCMSLIB00016340058 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340058 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340058 SCANS=1653 77.255638 850.164368 81.071114 1157.065186 84.960846 2200.374756 85.102463 1333.087646 90.055496 52607.753906 90.977661 1386.18335 91.059296 1616.918945 95.086624 1902.213013 97.12207 884.398621 109.102325 2095.1521 120.852875 822.353394 131.990204 991.027649 150.103317 2885.072021 156.176041 1482.677246 175.149704 1123.474487 192.912598 2033.779663 195.138596 6920.015137 210.922577 1172.160034 248.902481 1636.020874 255.16301 4657.958496 266.915466 1776.211548 272.152802 1189.661621 272.236908 1225.80603 272.262482 6242.568359 273.098297 7790.613281 273.148285 1197.872681 273.194092 1687.625122 273.22464 3552.005127 273.266296 1009.036194 274.276154 1685.652466 END IONS BEGIN IONS TITLE=CCMSLIB00016340059 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340059 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340059 SCANS=1654 77.47554 822.748535 80.813782 941.033325 81.07122 3953.608398 83.086563 3841.772217 84.120804 835.795532 85.102547 4507.273438 90.050163 3489.673584 90.055458 78191.359375 91.059525 1223.592651 92.154305 810.7229 95.08609 7263.283203 96.089745 852.249634 97.102325 1597.653564 109.101509 7300.11084 119.086853 973.060974 119.218788 974.911621 123.11853 1094.702515 150.10405 1429.664673 174.939346 1213.744019 183.176666 2142.382812 188.007187 979.076843 228.148224 1164.267944 255.252792 947.244202 256.265656 1110.814209 271.171753 1542.446533 271.321777 1841.878418 272.152832 1253.675781 272.296906 2742.336426 273.09436 15082.194336 273.167572 4116.581055 273.189819 7130.413086 273.225616 8316.977539 274.230255 1426.537354 274.273773 38713.160156 279.062408 1140.169189 END IONS BEGIN IONS TITLE=CCMSLIB00016340060 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340060 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340060 SCANS=1655 75.4758 843.195801 76.087585 912.159241 81.070839 2213.050049 83.086929 5380.424316 85.098267 989.388245 85.101883 6775.446289 85.431778 845.603149 86.629364 865.225037 88.076736 1207.031982 90.05024 6245.189453 90.055443 112271.257812 91.059738 4154.547852 95.086029 9269.456055 95.1875 887.689331 106.08773 1251.250488 109.102791 7843.706543 110.871407 827.467468 120.058243 873.837952 122.041199 1066.955688 123.117439 1774.575562 145.141144 861.930115 146.857712 856.362305 148.087509 1085.548706 149.213242 1147.059082 150.093964 875.946106 150.104965 4626.081055 166.481598 1029.664917 183.174576 6690.209961 198.022751 1012.692505 203.145477 2229.796143 223.764832 901.13092 230.1427 3751.792725 233.941879 1055.377808 271.170654 1008.572144 271.208069 1014.178894 271.322876 4764.825195 272.154083 3756.053223 272.268982 1183.365356 272.298492 5379.806152 272.69104 1907.053833 273.099121 11949.71875 273.149231 1453.797974 273.189392 9580.786133 273.225769 7441.768066 273.30069 1221.199707 274.273651 35193.917969 END IONS BEGIN IONS TITLE=CCMSLIB00016340061 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340061 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340061 SCANS=1656 81.071266 4746.367676 83.086601 3259.479492 85.101768 7123.432617 86.461838 732.254883 89.489807 847.344421 90.055466 115342.046875 91.059792 4249.696777 95.086922 11224.268555 96.090088 1040.051147 97.066017 1014.196228 97.102295 1459.749878 106.08754 895.987427 109.101578 10653.217773 111.081429 898.111206 121.101929 1096.689697 123.118393 1075.690796 145.102081 1106.697754 150.103897 2229.762939 161.133438 1188.825317 183.174744 7597.598633 187.298141 1011.830688 195.141418 1063.868042 203.145401 1984.476074 232.170639 1155.15918 256.266785 1259.266357 271.172424 1171.692261 271.209595 1428.211914 271.319153 6834.057617 272.153839 3737.867676 272.228424 1637.254395 272.26825 1932.940186 272.294647 11166.927734 272.323914 912.546936 273.098694 14643.543945 273.143707 1442.577881 273.193054 10543.775391 273.225311 8762.266602 273.3013 3890.766602 274.228424 1297.894165 274.273651 26500.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016340062 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340062 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340062 SCANS=1657 84.960724 1849.741699 87.045387 1289.186279 89.425117 914.056824 90.050346 2379.328369 90.055466 42814.894531 91.059509 976.511169 95.086792 1892.726074 96.510475 901.671326 116.591034 904.777771 118.672852 835.803772 123.936119 888.710632 124.214645 887.312683 136.784851 1048.41333 150.104111 1682.230835 170.322479 1184.921509 189.115982 1310.353882 192.912476 1726.713501 238.919418 1179.262695 248.904449 4575.538086 266.9133 2892.234131 273.098572 4529.896973 273.192871 1006.743164 273.22345 1720.521606 END IONS BEGIN IONS TITLE=CCMSLIB00016340063 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340063 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340063 SCANS=1658 81.071198 3882.648682 83.086708 1486.649902 85.065933 878.674377 85.102554 3894.906982 88.076996 1395.291016 90.050453 4513.875977 90.055458 71879.085938 91.059402 2111.654541 93.070389 811.959961 95.086143 7627.989258 106.087296 1176.804077 109.102654 4305.497559 113.713623 927.530273 121.102402 1362.584595 123.11805 1562.662964 142.707352 877.368774 156.464447 1028.137085 179.296265 929.612793 183.175537 1057.563232 201.167267 1339.432861 230.1436 1363.30127 230.252808 899.887634 256.267944 1813.411133 271.17395 1068.17627 272.150818 1018.595947 272.270966 992.079163 272.298798 3524.265137 273.098877 16771.128906 273.145172 2419.495117 273.189514 8816.648438 273.225311 7926.524902 274.102173 969.713867 274.273956 34221.625 END IONS BEGIN IONS TITLE=CCMSLIB00016340064 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340064 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340064 SCANS=1659 76.820572 841.558289 81.071098 4234.583984 83.086494 3112.133789 85.10244 4900.626953 90.050308 5193.380371 90.055458 103558.492188 90.93367 833.251953 91.059334 1862.953857 95.085907 11105.745117 97.200882 850.171448 107.079674 827.177246 107.086494 1167.641724 109.101517 7709.376953 123.118271 2112.77832 123.834213 854.634155 124.088089 1066.601318 135.117966 923.728271 148.087692 1565.521851 150.104126 3912.87915 183.17662 4199.750488 203.14502 2194.330811 230.141556 1060.303589 232.171051 5066.234375 237.18927 1031.628174 238.453079 1484.402588 266.91684 999.530334 271.170929 1371.709717 271.208221 1364.694336 271.320709 1161.453735 272.151123 1904.101562 272.17804 1318.342041 272.265442 1644.969971 272.299194 11296.05957 273.09848 16940.785156 273.151154 2155.388428 273.187286 10240.725586 273.225433 9444.296875 274.099915 1309.565796 274.273468 32152.177734 END IONS BEGIN IONS TITLE=CCMSLIB00016340065 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340065 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340065 SCANS=1660 76.039925 28118.347656 79.054771 14603.999023 80.058128 1462.357544 81.070419 88260.085938 82.073822 8404.125977 83.049713 6468.260742 83.086067 60842.25 83.090065 1134.498047 84.08918 5994.368652 85.065262 14554.140625 85.101654 76296.546875 86.096954 2039.517822 86.105072 6677.144531 87.045036 1469.167358 87.080833 1229.327759 89.060188 1355.813232 90.055412 2572012.25 91.052986 9262.791992 91.058617 90395.703125 92.059547 7138.316895 93.070175 19543.810547 94.073456 1569.065552 95.04966 2963.663574 95.085907 167094.375 96.08918 18080.375 97.065178 65268.78125 97.101555 42696.984375 98.068443 4697.937988 98.104713 5776.261719 99.044395 2202.408203 99.080826 14616.880859 99.11718 1847.075073 100.076065 2619.241211 101.059891 2475.837646 104.070847 18592.929688 105.070244 13761.830078 107.08596 27702.236328 107.092926 1613.152344 108.089226 2119.664062 109.06498 6644.427734 109.101402 110569.851562 110.104843 11755.969727 111.044312 2697.472412 111.080536 9584.813477 111.116867 16274.935547 112.96106 1241.595337 113.059677 2125.296875 113.096382 7305.486816 114.091782 1830.220825 115.039345 2963.154297 115.07589 2425.476807 117.070015 3108.507812 119.08551 22653.943359 121.065445 1410.421631 121.101334 27959.802734 122.104721 5229.325195 123.080986 5872.151855 123.116882 44780.242188 124.120453 9308.21582 125.096085 12286.210938 126.098671 1609.523438 127.075264 2384.725342 127.1119 7138.210938 128.114929 1847.236084 129.054504 2987.149414 129.070343 2335.848877 129.091553 2242.060303 129.127563 1314.977295 131.085678 8036.320801 132.089874 1412.100342 132.101562 2902.586426 133.101227 14506.557617 134.104706 2216.915039 135.080307 6610.825684 135.116898 25649.970703 137.096191 6496.793457 137.132523 6466.662109 139.075211 1514.58667 139.111771 5956.574219 141.091171 5276.973633 141.127182 47137.34375 142.130936 5209.132324 143.085449 6114.374023 143.105911 1729.654175 145.064728 8271.759766 145.101013 13644.896484 147.080063 2763.861328 147.116745 17847.330078 148.120239 1982.649048 149.096085 5715.60791 149.132233 10406.62207 151.11203 2551.630615 151.148209 5794.200684 153.091492 1409.986938 153.127518 8795.916992 155.106812 7051.659668 156.109787 10358.94043 157.101028 9959.385742 157.113113 5363.503906 159.080627 2031.87439 159.116653 17643.224609 159.193542 1955.846191 161.096085 5604.704102 161.132462 11800.942383 163.075058 1718.620361 163.11145 1869.143799 163.147995 8306.647461 165.127365 5577.783691 165.163696 7998.984863 167.142929 3094.157471 169.122559 1908.898926 170.104187 1429.478516 171.080551 2067.877441 171.116653 7821.521484 173.095352 3065.679199 173.132523 7778.932617 175.075485 1733.4375 175.111252 6055.839355 175.148499 5963.624023 177.163757 6226.70166 179.18071 1598.411621 181.159164 2715.444824 183.117203 1795.952515 183.174225 44979.070312 184.177719 8552.907227 185.131775 2027.36792 187.111588 2149.407227 187.148224 2884.755615 189.090958 2407.085449 189.127243 2964.064209 189.163559 12882.979492 191.142517 2225.202637 191.179321 6553.026367 193.194885 2868.060303 195.116898 1547.577148 197.13295 2496.19458 199.112076 2834.090576 199.148315 7561.918945 201.126343 1618.595093 201.16394 5646.741699 203.142349 2079.941895 203.17955 5720.653809 209.133087 1734.100342 209.189774 5708.67041 210.192841 1550.634033 211.206116 6607.801758 212.150345 1599.896484 212.201508 1584.262085 213.126846 5309.405273 213.16423 7291.235352 213.183655 2155.209229 215.144104 2271.669189 215.179611 10741.216797 217.121155 1379.139038 217.195938 8827.09375 218.198425 5367.058594 219.173737 1908.916992 219.210602 6600.352539 221.189621 2890.174561 225.211929 1399.892456 227.143402 2806.199463 227.179428 8065.165039 235.204788 6835.803711 236.20813 5348.755371 237.184296 22498.523438 237.220688 3018.148682 238.188568 2641.27417 239.199966 1813.443726 245.190262 2039.141235 245.226334 2372.289062 253.157791 1684.137817 253.206329 8185.831055 254.212845 10305.790039 254.24762 5303.684082 254.622437 1295.282104 255.137924 5460.73291 255.173355 11926.097656 255.194809 9870.203125 255.213013 8690.272461 256.198792 1679.986816 257.211456 7120.023438 271.168488 6582.414551 271.205688 8165.106934 271.318604 71310.429688 272.117004 1674.90625 272.16925 7154.312988 272.221802 54055.867188 272.258087 89405.96875 272.320801 18708.421875 273.148499 26790.974609 273.185059 31854.375 273.222015 44021.578125 273.260559 21191.527344 273.969299 1228.805176 274.152496 2016.553833 274.18335 6835.539551 274.221558 3054.958252 274.274384 15085.248047 291.005035 1616.440796 END IONS BEGIN IONS TITLE=CCMSLIB00016340066 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340066 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340066 SCANS=1661 81.045151 998.049683 81.070473 3951.62085 83.060715 1359.271606 83.086388 1919.57666 85.07692 1075.633179 85.101784 5684.339355 86.06134 981.950928 87.039146 995.03064 87.044548 2263.141357 90.055489 195692.28125 91.058937 7553.012695 95.061195 1174.538452 95.086113 7561.308594 97.065216 2179.182617 97.076401 1687.625 97.101677 1394.344849 103.693924 1120.454346 106.072662 1021.729248 107.085571 1247.917236 109.076393 1974.854248 109.101501 5505.047852 109.956421 852.124878 110.071548 4448.852051 112.087212 2385.7146 117.956818 954.221497 122.071518 2201.768555 124.086815 1541.393188 125.082535 1328.110352 135.080414 1415.368286 136.087082 3636.696777 137.08226 2091.5896 145.101578 1088.962158 146.997467 1967.605347 147.067215 1097.294678 148.086075 1312.38501 149.081833 1398.990845 149.096466 1119.774048 150.102554 16078.661133 151.097595 3813.239746 161.082367 1494.884644 162.103058 1210.638306 163.098755 3087.548828 165.007904 7526.64502 165.113007 1357.595093 174.008286 7662.492676 176.092743 1044.05542 177.113174 1161.944336 177.164276 1710.950928 183.174789 3852.076172 188.093491 1495.581543 190.108994 1791.925659 191.129471 1019.674072 201.163208 4210.042969 203.144058 3498.797119 216.125366 1347.994873 227.106583 936.236511 228.125092 1232.993042 229.119461 1331.89978 230.115555 1022.567627 230.140121 1911.445068 231.135345 2310.362061 232.15596 1175.566895 255.136475 1525.797119 255.211227 1931.704346 261.472626 1136.31958 271.205505 2179.228027 271.246552 3527.927734 272.161255 4177.687988 272.221832 1679.853516 273.093842 14826.604492 273.184906 6512.527832 273.221191 104459.570312 274.097931 1015.48468 274.134827 1088.698242 274.177277 4551.851074 274.223267 10378.942383 END IONS BEGIN IONS TITLE=CCMSLIB00016340067 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340067 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340067 SCANS=1662 81.070549 12780.514648 83.086052 9227.948242 85.066124 1440.466797 85.101685 21933.021484 90.050285 44657.113281 90.055496 901296.375 91.053497 4301.594727 91.058777 35258.035156 92.060486 1628.763184 93.070869 1260.866699 95.080284 1696.60022 95.085999 34919.523438 96.090065 1734.562866 97.102554 7360.101562 106.088097 1690.531616 109.101562 25253.353516 110.105713 2255.417236 121.102531 1926.015381 122.895004 951.538391 123.118347 7184.465332 126.834732 1143.181274 135.053116 1105.191162 135.117691 1730.61731 150.104355 5071.57373 165.164825 1292.271851 183.174042 17087.796875 184.179504 1291.571777 186.129684 2365.914551 203.144531 1502.288818 255.213501 1238.483521 261.82135 1152.038696 272.152832 1367.517334 272.222137 14371.660156 272.294434 10170.509766 272.690857 1762.632568 273.094116 18397.09375 273.151733 4069.331787 273.189148 11591.279297 273.226532 14220.851562 273.300751 2209.393555 274.103607 1076.765137 274.228485 1358.565552 274.273621 31572.802734 END IONS BEGIN IONS TITLE=CCMSLIB00016340068 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340068 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340068 SCANS=1663 81.045547 1126.155151 81.070526 4552.53125 83.060966 2020.235352 83.086014 4205.336914 84.519524 854.055786 85.076645 1104.663452 85.101715 7616.45166 87.044395 1038.811279 87.245987 850.105713 90.055466 259230.859375 91.058815 8133.314941 95.085976 10505.016602 96.056267 1053.810425 97.065636 3670.676758 97.076279 1256.286133 97.10144 1630.835815 107.086128 1958.561035 108.056488 967.981506 109.076317 4283.070801 109.101112 8378.511719 110.071335 1931.825317 111.080429 3977.387695 111.092163 1084.932983 112.087265 3968.320068 121.065468 1395.157104 122.071556 1558.546143 123.066689 1199.524292 124.087288 1994.129883 126.065826 1040.621826 133.102005 1082.179565 135.08046 4249.140625 136.087082 1680.675903 137.082001 1623.351807 142.40239 847.596497 145.100876 1111.997192 146.998413 3659.510986 148.08699 1973.835327 149.082672 1874.574463 149.095932 3573.594727 150.102631 11804.767578 151.096695 1303.907471 161.081558 1030.492188 162.102722 1339.006836 163.097992 1922.823853 163.111588 1739.059448 165.008682 6002.748535 174.008789 8039.340332 179.108444 1068.682861 183.174149 4527.537598 189.113113 1526.927612 189.164673 1043.368164 201.163986 5088.699219 203.14299 3920.083008 214.108704 1633.431396 219.057861 1036.96106 230.139191 1157.263184 231.135559 1446.6604 232.15657 1672.56189 255.210052 1496.266479 258.198364 1306.711914 271.206573 2010.339722 271.244446 4265.330566 272.122528 1199.683838 272.160431 2015.236938 272.220184 4574.132324 272.251892 928.928772 273.09256 10736.232422 273.221008 108418.070312 274.17569 1602.650146 274.224182 15220.016602 END IONS BEGIN IONS TITLE=CCMSLIB00016340069 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340069 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340069 SCANS=1664 76.801659 904.261902 81.070992 1948.888794 83.086761 1333.002319 85.102409 4880.423828 90.050133 3802.073486 90.055466 81877.125 91.05938 1965.208252 95.086052 8183.660645 97.065712 1475.195557 109.101486 8521.755859 119.086327 980.169556 127.112656 1085.65625 133.102417 1316.678101 150.103897 1928.920044 183.17688 3738.121338 190.93605 953.346497 203.145081 1267.362549 237.113785 1051.020508 240.235672 1861.104614 254.25029 1924.049927 255.173981 1059.213623 255.214859 1102.440063 256.266937 1417.156006 271.172089 1081.480347 271.321167 1893.562134 272.152618 1896.041992 272.265961 851.719788 272.298431 4155.970215 273.094269 14749.933594 273.146545 1256.323364 273.18988 6861.521484 273.22522 8195.323242 274.273682 37571.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016340070 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340070 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340070 SCANS=1665 78.068581 945.656311 80.141571 821.516235 81.071243 3745.017334 83.086708 1953.03064 85.102341 3595.375977 88.076782 1852.612305 90.050209 3177.050781 90.055504 76203.125 95.085892 8547.266602 97.102402 1184.385742 103.276825 857.790039 106.087013 1395.02417 107.086296 846.313721 109.102417 5676.619141 119.086639 1239.433105 121.101997 1303.806519 123.117714 1558.64856 124.088562 2034.796753 150.104279 3835.029053 159.117859 945.302795 180.650864 917.630127 183.176529 1622.611694 195.140503 1035.314087 199.151581 1105.889648 211.171249 1027.597168 230.142258 1370.255981 255.178879 1099.643433 255.217773 976.495422 256.2659 1355.063232 272.151672 1712.957275 272.297852 1483.230469 273.093781 14161.583008 273.189209 7562.77002 273.226379 8501.099609 274.273865 47417.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016340071 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340071 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340071 SCANS=1666 71.085938 8312.942383 79.960258 1144.963257 81.070251 4789.240723 83.08564 2677.212891 84.959999 1649.098022 85.101509 6805.38623 90.055161 249393.359375 95.085579 13621.678711 97.10173 1654.605103 104.819313 1108.174683 109.101692 6198.645996 123.116928 2070.461182 139.41243 1208.885742 171.858627 1118.202271 183.174637 3232.42334 271.319153 4643.313965 272.15741 1329.952515 272.222748 4905.5625 272.258911 2195.471191 272.322906 2924.94458 END IONS BEGIN IONS TITLE=CCMSLIB00016340072 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340072 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340072 SCANS=1667 77.039192 2581.583008 79.054375 4098.634766 81.070137 65725.296875 83.085754 47930.652344 84.796883 2258.312744 85.064911 4446.162109 85.101395 101248.148438 86.060219 58160.925781 90.055099 4115399.0 91.704788 1859.11731 93.07003 5328.307129 95.049362 14765.442383 95.085632 176762.265625 96.08876 5476.859863 97.064522 3212.689209 97.101227 27668.185547 99.080734 3711.951904 100.075645 4026.953125 100.112251 7648.410156 101.646912 1900.798462 102.055504 2041.464966 104.070595 32142.296875 105.070091 6086.614258 106.073174 2469.842285 107.085655 6161.299316 108.089119 2596.888184 109.064903 2428.592529 109.101349 125497.171875 110.104645 5527.344727 118.086266 19237.414062 119.085358 4078.44043 120.089165 3137.443115 121.101196 4419.075684 122.104378 3244.596191 123.117058 28106.519531 124.083534 2376.13208 124.120483 3071.396729 125.096321 1939.296021 131.08551 5735.322266 133.06665 2298.811279 133.101135 4900.594727 134.07048 2528.690918 134.104446 1929.60376 135.116989 3496.62915 136.120026 2661.04834 137.097031 2339.744141 137.132736 3670.907227 142.07309 2435.47876 143.085938 2810.192627 145.101425 6210.819824 146.104584 2605.708252 147.080399 3214.04126 147.116989 2295.44873 148.084473 2214.415771 148.120392 2330.918213 149.096024 10351.666016 150.099991 7742.447266 158.105011 3558.219971 159.117508 3228.667725 160.121536 2931.709229 160.133667 10402.541016 162.136078 6451.377441 165.164139 12371.727539 169.099762 2108.739014 170.104523 3974.452881 171.115997 2689.452881 172.119995 2485.513672 175.015717 326371.21875 175.111755 2613.803955 176.115707 2867.191406 176.151749 3919.167725 177.163956 2894.045166 183.174561 64714.382812 184.120071 3446.574219 185.132278 2645.380371 186.133804 2049.352295 187.148102 2439.490967 190.131454 4317.446289 192.872894 2200.335693 194.161667 3699.926758 198.136093 3852.272705 199.169174 2755.44165 202.130112 2752.330322 204.182236 1976.249512 212.116348 3728.99707 212.150055 6013.749023 212.16861 10573.375977 212.202118 3254.158447 213.128281 3974.146484 213.162659 2969.849854 216.043106 2624.506836 216.112152 2201.476074 222.15683 6620.101562 226.168518 2467.287354 230.160873 2599.412109 231.102142 2968.234619 231.138687 29984.199219 231.175583 3944.790283 231.251373 3934.242432 240.110291 9930.802734 240.195786 22587.230469 244.142014 2358.786133 244.175201 3597.848389 254.156815 3475.933838 254.177231 7571.845703 254.211594 7520.62793 254.24791 3216.679932 272.135529 6823.881836 272.169739 35269.863281 272.201019 56471.671875 272.222748 57334.011719 272.259003 126771.078125 272.29422 17042.439453 272.317841 22820.876953 286.830994 1890.272217 END IONS BEGIN IONS TITLE=CCMSLIB00016340073 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1673) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340073 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340073 SCANS=1668 71.085854 11176.736328 72.388565 967.833923 79.784286 1048.041626 81.07016 4858.567383 83.085777 4113.331055 85.065041 1389.492798 85.101273 6656.047852 90.055099 264816.21875 95.085693 10669.135742 97.101204 1235.433228 97.420906 1327.516479 104.053032 1127.91626 109.101227 6866.638672 112.387924 1388.686279 123.116623 1858.443604 130.857254 1207.583496 165.164688 1122.411133 183.174393 4727.880859 223.251236 1257.272461 237.469772 1419.244385 254.248428 1881.740723 271.319489 3960.510254 272.222443 3414.703369 272.322083 3173.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016340074 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340074 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340074 SCANS=1669 81.070938 3051.581055 83.086761 2278.652588 85.065918 958.150146 85.10244 4507.054199 88.077065 904.928589 90.050369 4788.805176 90.055473 107770.203125 91.059471 5291.157715 95.085976 9101.075195 96.089867 974.588135 97.102264 1461.240601 99.612396 920.35376 103.396065 813.58606 108.836212 878.085876 109.101433 9418.251953 111.081856 1346.877563 123.118088 4108.794434 133.102005 1055.367554 135.118317 1038.776611 149.133453 1078.47876 150.104446 4625.869629 183.177032 6168.541504 203.14476 1255.046753 232.169922 1910.712891 255.119675 997.930603 256.265564 1606.240234 271.323425 5333.403809 272.123901 1146.622314 272.150818 2945.990723 272.177124 1709.527222 272.264862 1781.199707 272.298431 8444.283203 272.691467 946.960632 273.098938 14028.688477 273.152161 3654.597168 273.188477 8721.599609 273.22525 9229.05957 273.300873 1519.287842 274.099915 1706.793457 274.191345 1815.013062 274.273651 32863.386719 END IONS BEGIN IONS TITLE=CCMSLIB00016340075 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340075 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340075 SCANS=1670 78.836571 807.726257 81.07119 3940.417969 83.086594 1634.08728 85.102493 4437.134766 90.050438 4348.129883 90.055473 81266.257812 91.059158 2739.030762 95.085953 8848.648438 109.102509 4504.9375 123.081802 1288.784668 134.996475 938.126099 138.736649 944.680603 150.104172 2144.187256 175.418518 921.518372 183.176712 3928.78418 230.142914 1210.553101 232.170074 1308.793945 238.452911 1126.254028 256.26651 1481.250732 272.125427 938.92688 272.298523 4658.029297 273.093719 15671.762695 273.145447 1368.968628 273.166138 1323.713135 273.189789 6025.873047 273.225616 9337.678711 274.100494 1567.998535 274.229523 1301.960083 274.273651 41783.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016340076 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340076 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340076 SCANS=1671 75.78653 952.1745 79.054871 1309.675537 81.070465 17962.056641 82.073563 1027.936401 83.086044 15334.697266 83.445816 1179.073853 85.065201 7390.126465 85.101639 20491.304688 86.105171 1349.317627 86.358696 958.724731 88.076004 1430.885376 90.055397 378767.28125 91.054131 1262.555176 91.058792 13428.480469 93.070259 4080.726318 95.085892 42673.960938 96.089371 1576.628052 97.065338 2500.317627 97.101654 9517.239258 99.080673 2338.257324 100.336334 1394.766479 104.07122 1199.707886 105.070068 4306.31543 106.086845 1959.36084 107.049431 1493.522949 107.085594 6505.216309 109.064987 1178.865234 109.10141 33304.007812 110.104744 2353.84375 111.080566 4638.010742 111.116859 2491.675049 113.096214 1089.285156 119.085724 5663.857422 121.064796 1428.31897 121.101196 8174.036133 123.080612 1159.910156 123.117027 13211.435547 124.086708 936.64917 124.120499 1516.214966 125.096466 1512.060303 127.075508 1504.643799 127.111526 1491.131104 131.08548 1984.992432 133.064514 1673.588257 133.101028 6557.851562 135.080048 2100.905029 135.116577 8312.456055 136.119598 976.849121 137.096161 4650.426758 137.132858 1698.556763 139.111633 1466.662231 143.085464 2470.824951 145.100952 6207.489746 147.080444 1257.496704 147.116455 2325.595947 149.096207 1714.435547 149.132339 5699.326172 150.102112 4507.724121 151.074875 1186.801636 151.111816 1638.802612 153.090942 1453.467041 153.127945 1890.435181 155.085312 2002.539429 157.101303 2476.485352 159.116516 2422.901123 161.095398 4123.948242 161.132294 1264.345215 163.075241 15288.782227 163.111664 1700.919067 163.148285 1661.158447 165.090134 1181.252319 165.127792 1289.349121 165.164062 2151.884766 167.143829 1267.449341 169.101074 3913.516602 171.11644 6327.310547 173.095917 2137.303711 173.132492 1356.548584 175.111816 4403.807617 175.147858 3913.466797 183.116119 1793.844727 183.174255 19495.414062 184.178329 2074.416016 185.131943 1954.463867 187.148224 1646.956909 189.164108 1397.359863 191.105438 1104.205688 191.142365 1228.394043 193.157806 1347.244995 193.194412 1235.898071 195.117706 1968.548096 195.135742 3178.868652 199.112396 1893.455688 199.132263 5452.852539 199.14856 5257.737305 201.163681 1918.332275 203.106552 1615.795044 203.1427 14006.581055 203.179123 1351.259155 204.147766 1648.109863 209.18924 1885.521362 211.148102 1780.817139 211.168213 1120.410156 213.127365 5022.837402 213.163559 1409.854004 215.143036 4476.720703 217.122711 4041.395264 217.194672 1641.139893 219.174286 1853.867554 225.163498 1272.324341 227.142593 3973.11792 227.179077 4411.525879 229.160049 1949.822144 230.248093 1579.997925 231.137726 2172.258057 231.174683 5404.216309 232.16626 10264.276367 233.151398 6786.747559 235.205658 1759.391968 237.163345 1512.797241 237.18425 8456.844727 243.173691 1554.809082 245.189835 4738.331543 253.157623 1730.978027 254.111603 2066.145752 254.160355 1949.556519 254.183853 2444.69458 254.248718 1277.32019 255.114609 5766.055664 255.138748 5273.130859 255.174072 15515.608398 255.194839 2326.207764 256.107147 1942.674072 257.210449 4688.878418 271.114075 1237.921265 271.169128 10387.527344 271.204712 10761.621094 271.319305 2441.350342 272.117371 6825.191895 272.1716 8379.161133 272.20575 8224.916992 272.29425 89971.453125 273.093597 9983.009766 273.114746 4172.580566 273.146545 24654.185547 273.184174 94595.414062 273.220245 20766.289062 273.297668 23322.636719 274.150696 4217.771484 274.187286 12182.285156 274.224915 2206.726807 274.273712 53396.585938 END IONS BEGIN IONS TITLE=CCMSLIB00016340077 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340077 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340077 SCANS=1672 81.07045 5421.74707 83.061081 1867.98877 83.086128 4261.789062 85.076813 1314.744507 85.101608 7611.772461 87.044228 1596.899292 90.055519 295551.1875 91.053139 1479.343018 91.058655 13359.550781 93.070793 1318.63147 95.086006 12761.387695 97.065056 4008.108154 97.07666 1479.377441 97.101784 1303.789062 105.578125 902.478027 107.085907 1110.761353 109.076508 4742.231445 109.101601 10561.791992 110.071754 5381.516602 110.104645 1136.929932 111.080345 2001.218262 112.087097 2029.432007 122.07148 1363.311646 123.081665 1242.477295 124.087433 1926.517578 135.066269 1301.306396 135.080719 1520.230347 136.086609 1950.274048 137.082062 1791.021484 138.102921 1245.585938 145.101074 1163.682739 146.997726 2111.50708 148.087418 1060.322632 149.083313 1668.21228 149.095749 1747.062744 150.102463 12729.660156 161.081512 1620.850098 162.102707 1152.366333 163.097885 1324.141113 163.111511 1392.075439 165.00856 9415.033203 174.008804 9100.357422 175.096954 1408.209717 183.174637 7883.292969 186.077484 1330.896118 190.107925 1719.766235 201.163788 3933.216309 203.143387 4397.416016 217.194061 1458.384521 232.157166 1566.743774 254.210236 1158.602295 255.210388 2010.275879 258.198029 1228.589355 271.204254 4895.263672 271.246979 1523.402832 272.126556 1237.524048 272.16098 4516.809082 272.220062 5247.911133 272.253082 1183.80957 273.093658 10447.335938 273.187927 5650.294434 273.22113 115969.09375 274.225403 9589.033203 274.271606 1368.431885 END IONS BEGIN IONS TITLE=CCMSLIB00016340078 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C10:0 (delta mass:154.1361) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C15H29NO3/c1-4-5-6-7-8-9-10-11-13(17)16-14(12(2)3)15(18)19/h12,14H,4-11H2,1-3H3,(H,16,17)(H,18,19) INCHIAUX=OUCCJWNTVXTJDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340078 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340078 SCANS=1673 76.234756 2024.227173 76.998978 2238.393311 81.070168 5485.585938 85.101349 8222.730469 86.060112 3437.968506 95.049278 4772.786621 95.085732 13128.602539 100.075775 5939.565918 102.638107 2055.393311 109.065224 1961.882568 118.086327 154048.4375 121.100136 2066.457764 137.133286 3265.576172 155.143127 8988.621094 179.143539 2344.025146 195.138138 8164.322754 226.216873 11400.123047 237.184662 6474.008301 254.21106 2847.468018 254.217743 2828.187988 254.247894 40515.035156 255.15947 4974.526855 255.194687 2288.708008 256.678314 2287.456543 272.221039 4433.780762 272.258606 11221.926758 END IONS BEGIN IONS TITLE=CCMSLIB00016340079 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340079 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340079 SCANS=1674 71.085922 7861.708984 73.0653 2237.991211 81.070061 5299.56543 83.0858 3715.354004 84.959778 1591.733032 85.101395 3557.073242 88.587349 1119.053833 90.055077 167660.375 95.085632 6963.699707 97.101425 1751.936279 109.101181 4844.410156 111.044121 1318.743774 123.11673 1911.847168 127.704628 1543.244873 151.075546 1265.470581 155.023636 1052.033936 169.972061 1151.292236 173.095703 1435.329712 183.175034 2542.959717 188.154877 1201.895386 243.150772 2033.068237 252.156021 1684.645874 254.245789 1339.480835 254.284607 8733.03418 271.319092 7325.38916 272.157471 1785.35498 272.222778 1561.90271 272.250336 2552.590332 272.294281 3805.017578 272.322693 3721.152588 END IONS BEGIN IONS TITLE=CCMSLIB00016340080 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340080 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340080 SCANS=1675 79.055557 6530.973145 80.05851 1081.671143 81.065941 2536.302734 81.070419 47573.679688 82.074364 2273.292725 83.050308 1822.116821 83.086113 31853.160156 84.089935 1991.429688 85.066055 6379.222168 85.101738 41904.71875 85.501991 1266.383667 86.097 31780.037109 86.105507 2272.889648 88.041115 1087.036865 88.076897 1187.524048 90.055466 611426.875 91.054497 3724.770264 91.059624 18275.484375 93.070335 13956.145508 95.050377 2496.200684 95.080475 4322.016602 95.085976 98505.320312 96.089325 9163.088867 97.06601 6480.546875 97.101585 18424.654297 98.105545 1157.239502 99.045097 1796.782349 99.080757 9275.432617 99.117973 1381.383789 104.071686 1365.407227 105.0345 2147.078613 105.070305 9170.652344 106.051292 1416.886108 106.087585 1290.459351 107.050194 1540.003784 107.085907 20325.205078 108.089752 1222.638916 109.0662 7560.289062 109.094658 3274.737549 109.101486 67179.671875 110.104935 9226.510742 111.044975 2118.277344 111.080589 10354.50293 111.117805 2705.251709 112.085396 1353.190552 113.097107 2641.65332 115.039894 1402.374146 115.967339 1339.987671 117.070938 2592.407227 118.078506 7156.916992 118.086456 151978.4375 119.087074 10462.341797 120.090027 2313.481689 121.065758 1974.29834 121.10128 18309.044922 123.081841 5071.623535 123.116928 18634.351562 123.298988 1064.949707 124.121689 1513.124878 125.097511 7285.194336 127.112709 1184.275391 129.070908 1710.340942 131.0867 7755.522949 132.092102 2233.269775 132.101898 26643.640625 133.103302 9638.839844 135.082199 5507.592285 135.116928 12790.02832 136.121353 1291.582642 137.096115 28797.841797 137.134109 5403.086914 138.100906 7670.222168 139.113052 2048.493408 141.092346 1930.549316 141.128326 2351.380615 143.076752 1194.467407 143.087341 6301.726074 145.101242 12876.325195 147.081757 2384.355225 147.116714 16119.823242 148.121658 2631.435303 149.097748 4529.615723 149.132523 8306.27832 151.113571 2706.91333 151.149353 1437.140869 153.12851 2613.106934 155.087082 6527.54834 155.143173 8777.823242 157.101395 8657.029297 159.081757 2604.02002 159.116592 15330.472656 160.121368 2087.239746 161.097931 7542.178711 161.134399 5641.99707 163.113541 1748.845703 163.150238 7044.228027 164.153152 1326.226685 165.129578 5736.089355 165.165482 4809.373047 169.103149 2365.444336 171.081833 1866.037354 171.118774 9717.208008 172.121674 1409.61438 173.097809 2534.175537 173.132919 9901.666992 175.113892 1735.925781 175.149963 1981.967773 177.129501 1549.038696 179.144699 1407.946045 181.160599 2258.059814 183.119492 2230.579346 183.159348 4064.255615 183.174286 82493.632812 184.123077 1655.439331 184.178177 13349.650391 185.097351 1455.770996 185.134201 6625.262695 187.113129 1773.226807 187.149887 2591.444336 189.092804 1071.093872 189.129288 1594.556641 191.143936 1293.906128 195.119843 6660.4375 197.119522 1220.646362 197.132553 8212.449219 198.137527 1578.690796 199.114502 5104.469727 199.151138 5261.212402 200.203232 4194.854492 201.128891 1464.266846 201.165039 3752.884766 203.145737 6028.512207 209.192108 1349.79834 211.147842 8671.831055 211.20639 1506.70459 212.153961 2614.543701 212.200439 25206.494141 213.130203 5590.252441 213.166855 4836.162109 213.205963 4091.032227 215.145294 1709.109863 217.143677 1677.316284 217.197189 4350.181641 219.177521 1511.490356 226.216278 19896.460938 227.182602 5732.108398 227.222626 1691.14502 229.162949 1444.890747 231.141632 2252.20166 236.209946 1553.986328 237.165176 2237.313477 237.188263 7598.869629 243.212509 1565.108521 244.229736 4847.299316 245.228821 1569.272705 253.198898 6994.764648 254.17276 5424.425293 254.211716 141460.421875 255.141525 2650.214355 255.174133 10911.162109 255.21463 37487.441406 256.024811 1351.222656 256.180908 1574.327515 256.219757 1884.65686 271.172638 9963.085938 271.209381 10192.029297 272.176361 5490.308105 272.22583 36231.710938 272.262146 10842.488281 273.149323 13957.050781 273.188171 22023.166016 273.226593 24346.951172 273.264404 2343.156006 274.153748 4079.668945 274.18692 2185.075684 274.241455 7402.183105 274.278229 23126.447266 END IONS BEGIN IONS TITLE=CCMSLIB00016340081 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340081 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340081 SCANS=1676 81.070946 1520.004639 83.061417 1047.421753 83.086777 1464.29126 85.040184 934.004578 85.077042 1678.877075 85.102043 2565.566162 87.045319 1411.370972 90.050285 4500.775391 90.055443 89869.046875 91.059601 2088.280273 95.061653 1201.944824 95.08696 4134.228027 97.06604 1481.87854 97.077049 1820.829102 105.070633 1082.479492 109.077454 2160.669922 109.102364 1945.536133 110.072861 4293.06543 111.081215 1931.250366 111.092651 1494.970581 112.087936 3636.209717 121.066162 968.188538 122.07254 1902.585449 123.092758 1786.114746 124.088112 2140.441162 132.232132 869.816345 135.082413 1339.842651 136.087921 1829.993164 137.083572 1287.444458 148.087982 2034.539062 149.084671 1449.841309 149.097107 1693.25708 150.102554 12579.816406 152.106766 1168.583862 161.083435 1939.961548 162.10408 955.887207 163.099182 1487.779297 163.112244 1421.038818 164.094955 1553.936768 165.010712 8628.446289 165.113907 1027.875244 174.011139 7680.676758 175.099319 1750.52124 177.115158 1456.297241 178.110779 1389.299438 187.099213 1039.422485 188.095215 1867.484741 189.115662 1610.228516 191.131714 1422.957397 199.15184 1315.287598 201.166672 3688.425781 203.145554 4384.002441 214.110947 1612.449219 230.144089 2077.678955 231.139847 2185.218506 231.701157 1022.774475 232.071289 2315.929688 232.158707 1861.075073 255.138977 1123.486816 255.215469 1468.156616 264.967743 994.303894 271.208954 1594.847778 271.248718 1655.053589 272.164276 5832.632324 272.211914 1186.293335 273.09906 31423.736328 273.190857 9238.768555 273.220978 82856.09375 274.101868 3878.312744 274.142792 1299.973633 274.182129 1802.950684 274.223846 8693.108398 END IONS BEGIN IONS TITLE=CCMSLIB00016340082 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340082 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340082 SCANS=1677 81.071022 1467.002441 83.086777 1834.728516 83.563347 868.438354 85.102531 1155.836304 88.076828 1612.049561 88.976341 801.929016 90.05024 4115.929688 90.055473 77327.273438 91.059479 1711.756348 92.912651 929.569824 95.086945 5400.63916 97.066032 1048.968384 106.087273 1665.791382 109.102356 2090.126953 124.121605 947.536621 137.097244 1121.561157 147.082397 1080.165039 150.104233 4269.223633 175.150589 1252.564697 203.142731 6880.574707 204.149872 1127.455688 230.142899 1464.928589 272.151489 2800.394043 272.177185 1482.558716 272.270966 1151.272095 272.299164 5224.745605 273.09375 15385.481445 273.149048 1373.384888 273.188812 9420.691406 273.224792 4075.220947 274.229614 1480.638306 274.273804 37412.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016340083 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340083 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340083 SCANS=1678 81.07106 2052.043457 81.85054 837.147095 84.960983 1047.562134 85.102516 1542.770386 88.076706 1836.353638 90.050224 4392.956543 90.05545 81598.710938 91.059875 4453.362793 95.086967 4230.599609 95.300331 827.455688 102.093216 1050.632568 102.377892 940.859314 106.087646 1749.846802 109.102623 5843.227539 123.118568 1333.838257 150.10466 3872.30249 152.248718 871.394958 183.177567 980.02301 195.14003 1231.298462 204.340729 1073.517334 215.069916 880.356873 272.152283 2025.869385 273.094574 12988.551758 273.187653 4734.98877 273.223511 3066.260742 274.273804 45796.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016340084 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340084 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340084 SCANS=1679 80.449936 841.140747 81.071083 1175.652466 84.960968 3639.44751 85.101898 909.058716 87.045525 1418.835327 90.050468 3254.956787 90.055481 64807.53125 91.059731 1715.319214 95.086502 2979.936279 97.065186 986.382019 98.875862 835.1474 109.066521 863.525452 109.102196 927.973694 150.104462 1699.56311 156.176636 4550.426758 165.601379 927.940552 183.176666 1551.784668 192.913223 3301.368896 195.140366 1696.887939 205.826141 857.28717 210.923691 3465.376709 230.141251 1263.782593 230.815613 878.453186 272.230774 1621.967407 272.262482 9234.69043 273.099609 5800.395508 273.265808 1798.75708 273.996368 1104.013672 274.277863 4948.572266 END IONS BEGIN IONS TITLE=CCMSLIB00016340085 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340085 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340085 SCANS=1680 83.086807 1515.584106 84.960983 3668.744385 85.102348 848.119995 87.045677 1063.644653 90.050377 3190.843506 90.055458 61263.945312 90.977562 1076.410767 91.059578 1687.603882 95.0867 1545.637939 95.271675 956.841919 109.102715 5955.517578 116.333244 1083.41748 130.21991 937.153442 139.076431 1299.88208 148.089859 1085.211304 150.103622 1401.144653 155.935028 882.309387 168.284073 929.121338 174.901672 1198.360352 175.149826 1349.161499 183.176376 1026.251709 192.912964 3568.723877 193.161987 1219.605469 195.13797 35110.320312 196.143906 6914.380371 210.923386 1525.067261 228.197418 1743.333008 246.67868 966.036255 248.904144 1968.362061 255.158493 20268.996094 256.166504 4773.421875 256.73175 966.644104 272.262695 1158.678589 273.098175 3676.458496 273.148834 1079.50293 273.22522 3738.376465 274.278107 1811.935913 END IONS BEGIN IONS TITLE=CCMSLIB00016340086 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340086 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340086 SCANS=1681 81.070854 2168.263672 83.086731 1547.452637 85.10228 3723.448486 85.560783 814.203247 88.077019 1137.854614 90.050293 3077.900635 90.055481 82898.640625 95.086235 8938.355469 97.102432 1091.879761 106.087227 1290.950439 109.10276 5988.786133 117.800751 824.450562 119.086311 1262.397339 150.103867 2071.068115 186.128342 1005.438965 203.145187 1382.131836 212.255783 1002.600586 219.55835 1002.968994 230.142288 1039.047974 272.152283 1701.842163 272.20401 1624.51062 272.268402 1603.915405 272.299194 7459.001953 272.692719 1106.329102 273.093414 12630.118164 273.145233 1464.935913 273.156769 1444.60144 273.188812 10781.217773 273.225525 5933.432617 274.273773 38427.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016340087 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340087 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340087 SCANS=1682 71.085693 157952.625 79.454582 2543.515869 81.070312 69708.875 83.085884 20831.185547 85.101654 87573.273438 90.055168 855750.1875 95.085472 154352.640625 95.090675 2639.376709 97.101097 24289.953125 109.094353 4222.257324 109.100853 64444.082031 110.994034 2718.871338 111.117256 10404.43457 111.597656 2865.592773 123.117409 15153.09375 137.132355 5216.121094 151.149597 3144.957275 182.578888 3196.86499 183.174713 10479.613281 211.205353 17075.220703 222.772903 2985.491699 254.246994 81605.5 255.230804 273152.21875 255.253784 6200.000488 272.224701 10072.185547 272.258942 295514.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016340088 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340088 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340088 SCANS=1683 81.07045 8852.935547 83.086067 7483.547852 85.101845 11025.764648 88.076805 988.357178 90.047699 14455.373047 90.05024 23479.097656 90.055458 424387.75 91.053673 2192.286377 91.059738 14183.532227 95.085922 21078.011719 96.090286 1645.465576 97.102303 2145.315186 105.325722 960.439697 107.086983 1142.761719 109.10141 11955.667969 119.087219 937.282104 121.10186 914.362427 123.118492 3744.194824 124.088135 1952.401978 149.132996 1140.706055 150.104141 2131.207031 169.547928 1005.65625 183.174438 10521.65918 230.143372 1152.853882 232.168701 2225.709473 233.078918 1307.523926 254.213852 1815.969604 271.173157 1374.533203 271.207855 1295.47229 272.151459 1699.847168 272.226715 7194.135742 272.299164 10786.513672 272.32489 1156.583008 272.691956 1099.908325 273.09845 16995.675781 273.143005 1228.886108 273.190521 11115.056641 273.226562 11044.880859 273.302765 1800.346069 274.228729 1901.771729 274.273987 29781.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016340089 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340089 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340089 SCANS=1684 83.08654 1767.22937 85.077339 1122.179932 85.102455 2245.873047 90.047829 4276.705078 90.050201 6937.449219 90.05545 138524.90625 91.054832 837.423401 91.059799 6289.669922 95.061348 1120.270264 95.086891 6395.127441 97.066032 1852.880249 97.077461 1229.991821 98.072701 1108.910522 109.077194 3346.490723 109.102661 4498.861816 110.07267 5259.966309 111.081291 1659.521606 111.092598 1474.593018 112.087975 2033.824463 122.072426 1079.288574 123.118027 1529.446045 123.982788 1085.838013 124.087166 1421.077026 135.081558 1190.638428 135.092484 1245.090088 136.087738 1531.688721 138.104279 1048.710938 146.99884 1965.966675 148.077393 928.469788 148.087906 3193.959961 149.083344 2085.141357 149.097153 919.171204 150.102448 12487.291992 151.098938 1357.053467 161.084488 1222.323975 163.099518 1579.746582 165.010651 7960.025879 165.115906 1235.055908 173.084473 1033.801025 174.011063 9646.876953 175.09967 2023.922852 180.294205 980.947876 183.176666 1546.439209 190.109619 1941.059692 191.132111 1344.029175 201.165619 2223.767822 203.146057 4834.012695 204.126007 1172.331299 214.111832 1689.986694 230.142792 1607.216553 231.138229 1746.416382 232.04982 1134.019287 232.072937 4714.367188 232.1595 1349.451416 255.139191 1528.878418 271.207458 3337.281982 272.137817 1008.173035 272.160889 7459.77832 272.216919 1751.858887 272.260315 1164.457764 273.098999 37993.914062 273.142456 1397.575439 273.191559 8483.842773 273.220947 91031.25 274.099823 2942.854492 274.224304 9134.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016340090 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340090 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340090 SCANS=1685 76.612236 848.390259 81.070503 2392.356689 83.06076 2163.381836 83.086044 3375.448975 85.076813 2163.984619 85.101822 7279.935547 90.055481 192953.546875 91.058594 3832.592773 93.07061 864.786621 95.060699 3585.630615 95.08593 10365.978516 97.065094 1324.537842 97.076462 1566.912964 97.10173 1694.266235 100.157402 804.785522 104.026093 1186.781128 104.791504 839.442688 107.036324 1053.516235 107.085312 982.348022 109.076118 3549.605225 109.101311 6692.477051 110.071663 5790.901367 111.080498 2375.533936 112.087234 4408.297363 121.064392 1172.609131 122.071442 3882.73291 124.086594 2054.773438 134.070908 1559.090576 135.080704 4200.479004 135.117249 1383.286987 136.086884 2326.399658 137.082458 1054.083008 138.103104 914.85498 141.899048 924.695007 145.101501 1145.395752 146.997482 1642.779541 147.116959 1167.873291 148.086746 2284.662109 149.08226 4786.82959 149.093597 1201.744995 149.13266 1019.017334 150.102661 19684.888672 151.097794 1490.217773 161.082123 1592.907593 163.097961 1723.256592 163.111328 1015.523376 163.146683 1147.651245 165.008362 7991.445801 174.008377 7748.699219 175.098267 1457.357422 176.092606 1152.804199 183.173645 2090.251465 185.446777 899.922668 188.092422 1404.353394 189.113525 2247.452881 190.108322 1651.746704 201.164078 5040.423828 203.104156 1679.194702 203.142593 1905.482422 216.125732 1191.5448 229.119614 1431.099121 231.09845 1103.352173 231.135803 1824.695557 232.067581 2064.093018 232.156189 3960.45752 255.134689 1363.752441 258.198822 1322.369507 271.204895 4200.755859 271.245941 4090.312744 271.281067 1095.973877 272.158844 4652.966797 272.220398 2007.428955 272.250488 1187.62439 273.094269 12432.03125 273.184418 6359.108398 273.220917 95547.40625 274.17157 1472.165405 274.224976 13609.663086 277.409576 1065.158813 285.775787 998.884216 END IONS BEGIN IONS TITLE=CCMSLIB00016340091 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340091 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340091 SCANS=1686 81.071213 5464.226562 83.0868 5690.564453 85.101768 9082.950195 90.050194 5821.499512 90.05545 127088.414062 91.054909 906.734741 91.059799 4725.545898 95.085999 10150.719727 96.089699 995.82428 97.065521 1038.065918 97.102287 1277.509399 107.086967 1468.422485 109.101555 7494.585449 119.086769 828.9198 123.118324 1461.585083 124.088417 1019.619202 135.081268 1011.634338 150.104019 1720.511108 183.176727 5348.35791 186.130905 1024.544189 203.145111 1780.832397 232.169571 1362.585083 271.17157 1551.564453 271.323364 6879.404297 272.152039 1112.068115 272.298828 8395.415039 272.314972 1301.641479 272.324432 1300.96936 272.691895 1269.598022 273.094025 16362.000977 273.188904 6006.724609 273.225555 8181.768555 273.299622 1314.243286 274.100494 1443.038696 274.226898 1047.11792 274.273407 27003.035156 END IONS BEGIN IONS TITLE=CCMSLIB00016340092 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340092 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340092 SCANS=1687 79.072433 729.777405 80.584427 796.187317 81.071121 4574.045898 83.086807 2160.08667 85.06588 907.310608 85.102516 4901.355469 88.077019 1366.613647 90.050224 3903.304443 90.05545 68686.101562 91.059486 1954.759766 93.071083 1171.655396 94.724464 857.475525 95.085976 7627.634277 107.445671 822.075684 109.10173 8172.123047 122.185867 891.876709 150.103882 1759.522949 161.133423 1000.810913 183.176834 3884.404785 189.114944 931.223022 203.14563 1584.338745 230.142761 1550.468384 230.250458 3680.448242 256.266388 1351.29834 257.92218 1033.243164 271.172058 1794.962891 271.322052 3582.900635 272.124298 1786.924194 272.152405 2679.696777 272.265411 2965.395264 272.298737 11135.368164 273.099396 6913.439453 273.146179 1784.53479 273.189117 6063.216309 273.225586 5091.135742 273.302155 1785.143555 274.273773 44029.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016340093 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340093 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340093 SCANS=1688 81.070976 2187.9104 81.53051 806.506531 85.102501 5301.546387 86.187141 1047.10498 88.07682 2176.787109 90.050514 3051.29541 90.055489 60482.484375 91.05957 1826.475098 95.086235 6369.946777 97.102699 1441.223633 101.544502 822.541992 105.071709 827.461792 105.487778 810.20105 106.087631 1652.978027 109.102814 4999.368164 111.11808 1190.72876 123.081772 1420.359497 123.118057 1363.258667 138.472244 938.674927 148.08844 1073.142212 150.104446 5373.946777 183.177032 3941.98291 187.343399 964.620972 191.143158 1021.377197 256.266754 1828.336304 271.321564 1098.776001 272.151489 1311.235596 272.299164 3964.470703 273.098969 8558.730469 273.14444 1386.024658 273.190002 9282.77832 273.225555 9366.201172 273.301697 1892.579956 274.273682 52048.425781 END IONS BEGIN IONS TITLE=CCMSLIB00016340094 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340094 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340094 SCANS=1689 83.087433 1212.651489 84.960983 3467.703125 90.050529 1730.510742 90.055519 30698.193359 90.977905 1286.253906 95.0868 1277.315552 98.540237 895.5401 98.580185 908.482788 99.248291 1013.086243 109.102577 962.256104 109.670288 894.249329 128.94072 936.753845 150.103851 1383.195801 156.164856 1114.357788 156.176926 4042.733887 192.913101 3383.630859 195.140121 1597.490845 210.92334 1410.070435 220.906189 949.793823 248.902771 1359.377808 266.915436 1570.036377 270.915955 945.342651 272.15274 1810.381226 272.258667 10767.246094 273.099426 5865.185059 273.225647 3476.313232 273.264832 1876.334351 274.276642 2605.36792 END IONS BEGIN IONS TITLE=CCMSLIB00016340095 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340095 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340095 SCANS=1690 81.070396 4485.8125 83.060982 1450.155273 83.085968 1566.369385 85.101753 4842.621094 86.182648 941.933105 87.044678 1303.739136 90.055458 190420.5 91.053658 1075.98291 91.058876 5720.979004 95.060791 1602.772461 95.08606 9037.969727 97.06501 3052.053711 98.071648 1468.955444 109.076294 2130.669678 109.101555 5290.143066 110.071381 3850.917236 111.080276 1724.649902 111.091675 1576.164917 112.087418 1794.265869 121.101227 1353.43103 122.071114 1181.812378 123.117012 1130.371338 124.087059 1858.600586 135.066727 1344.662964 135.080673 3870.231934 136.086945 4064.888916 137.082504 1090.658203 146.997803 2287.096191 147.758118 1000.48053 148.086182 3348.106201 149.082092 4694.419434 149.095444 1952.297119 150.102631 16880.654297 151.098831 1398.598389 159.636566 908.001038 160.628036 1043.835938 162.077866 1116.521362 162.102997 1115.905396 163.09819 1903.089966 163.110962 3406.512451 165.007996 9441.3125 174.008621 6663.032715 174.101776 1306.180542 175.148285 960.978516 183.17421 4209.01123 189.112946 1277.096191 189.163925 1213.596924 190.10881 4155.272461 201.163422 5339.876465 203.143097 5251.435547 204.125183 1366.550049 227.103683 1329.678589 231.136505 2318.051758 232.155075 2022.354492 258.198151 1878.263184 271.204712 4512.456543 271.244537 1418.300537 272.125702 1234.159546 272.16156 5460.293457 272.219543 2168.679199 273.094208 14263.458984 273.220978 101531.851562 274.139984 1529.134766 274.224243 10218.967773 END IONS BEGIN IONS TITLE=CCMSLIB00016340096 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340096 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340096 SCANS=1691 71.08596 10908.849609 72.044197 1123.098633 73.064865 1375.34436 81.070183 3745.491699 83.085724 3136.515625 84.959923 2694.28418 85.101311 8785.135742 85.538147 1214.444214 86.059982 1318.805664 90.055077 270363.1875 93.795311 1119.296265 95.085617 14927.714844 97.101379 2315.63501 97.343567 1039.12793 109.101151 7372.83252 117.31282 1125.655029 151.075638 2132.355225 165.897736 1082.376953 183.174835 4234.546387 231.075699 1320.880005 239.664062 1252.434937 243.150833 3627.156738 251.148941 1176.036011 252.156555 2104.000244 254.248016 1605.073242 267.817932 1360.642456 271.319611 8350.076172 272.159088 2123.943604 272.221863 5237.896484 272.322144 3644.131836 END IONS BEGIN IONS TITLE=CCMSLIB00016340097 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340097 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340097 SCANS=1692 81.070885 1814.622681 83.061676 1354.180664 83.086555 2020.546143 85.102501 4379.437988 86.022781 917.892212 87.045311 1242.847534 90.047798 3914.833496 90.050247 6284.77002 90.055466 137302.3125 91.054161 1276.57666 91.059792 5539.82959 95.061562 1499.674561 95.086723 5815.924805 96.056702 1341.747314 97.065826 2080.390869 102.778725 861.842834 103.487061 987.510132 106.137917 950.861267 109.0774 1064.430786 109.102516 4159.292969 110.072342 3882.727539 111.081421 3825.081787 111.092705 1338.421875 112.088394 1599.991333 121.102501 1544.674805 122.072037 3412.397461 123.118385 958.002502 124.088394 1312.054077 134.072205 1438.266357 135.067673 1081.351929 135.081589 1912.44458 136.088455 3901.100586 149.083908 1469.72876 149.097198 1580.284424 150.102417 17503.613281 162.066864 1103.370117 162.103348 931.284119 163.099075 2333.699219 163.112152 1323.568115 163.150558 852.612122 164.093857 1078.287231 165.008316 6782.88916 165.115372 1067.542725 174.00914 8358.34082 175.09967 949.049744 177.16629 966.614563 178.110443 1253.818726 183.17659 2095.097656 189.115356 1164.289185 190.110168 1151.587402 199.150406 1074.989258 201.16687 4404.474609 203.145248 1873.811523 205.12149 1194.490723 214.111618 3682.8125 230.118118 1291.378418 231.139099 1515.617065 232.070145 2929.670898 232.158447 2092.974365 255.21286 1758.228638 256.160858 1395.635986 271.174652 948.993042 271.207672 3964.090576 271.251068 3930.865967 272.165466 4722.193848 272.224701 4520.442383 273.098785 20001.744141 273.221008 104790.34375 274.101593 1295.869263 274.139984 1506.215332 274.180084 3591.836182 274.224854 11465.811523 END IONS BEGIN IONS TITLE=CCMSLIB00016340098 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340098 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340098 SCANS=1693 76.039978 9045.660156 79.054863 34583.902344 81.070465 385754.375 82.073921 29553.722656 83.049713 6808.411621 83.08609 371527.25 84.089127 20787.482422 85.065262 51668.871094 85.101715 465292.75 86.104965 33783.53125 87.045204 5162.138184 90.05545 18408866.0 91.05275 81085.898438 91.058647 688917.25 91.748093 4855.111328 92.059784 48854.238281 93.070435 74282.109375 94.073608 5675.22168 95.085953 904241.75 96.089203 71745.3125 97.065086 57256.910156 97.101593 220796.71875 98.104462 6422.402832 99.080719 28085.503906 99.11731 20508.527344 101.059998 10752.887695 105.070305 21669.779297 107.085907 134910.234375 109.065262 9444.716797 109.101471 517132.21875 110.104996 54126.429688 111.080513 54542.039062 111.116898 24168.052734 113.096008 8235.322266 115.075867 10191.748047 117.070511 8478.454102 119.085876 25580.078125 121.101387 120962.8125 122.104904 7366.973633 123.080643 7559.602051 123.116852 140599.171875 124.120216 8549.331055 125.096489 45559.882812 127.074623 5800.868164 128.895935 5287.614258 129.091919 6120.591797 131.08577 51394.695312 133.101028 23257.878906 135.116867 49017.84375 137.132324 10707.771484 139.111725 21949.996094 145.101044 8694.734375 147.116898 30416.376953 149.13269 40396.089844 157.102203 7572.395508 161.132111 12065.038086 163.148071 381833.5625 164.151779 34258.367188 165.164108 33857.027344 173.132492 161378.140625 174.136536 7135.255859 175.14798 9421.587891 181.158585 213442.53125 181.174026 9123.530273 182.162323 9844.113281 183.174362 312618.28125 184.177505 60959.246094 191.142075 46126.273438 209.153229 35232.84375 217.195312 32463.056641 218.198822 10194.59082 227.164352 35598.839844 227.199554 61691.503906 235.206009 9853.625 236.208313 5809.286621 245.174179 56549.414062 254.211685 34443.898438 255.21347 8958.529297 271.317474 9304.852539 272.221802 323183.28125 272.296417 5422.204102 273.203857 311758.625 274.209656 29833.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016340099 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1675) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340099 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340099 SCANS=1694 81.070969 3387.365234 83.061249 1123.843506 83.086586 1989.963379 85.077255 889.600159 85.102516 4249.890137 90.047821 4310.45166 90.050194 7085.331543 90.055481 161213.84375 91.054787 866.72821 91.059799 6271.827637 95.061066 1103.016968 95.0868 6988.270996 96.056786 843.678162 97.065903 1834.240845 97.076752 3175.305664 98.072395 2074.725586 100.402351 1035.820435 104.027222 1007.517334 107.060791 1021.917297 109.077156 2079.405029 109.102676 5247.219238 110.072548 3993.248779 111.081192 1970.110107 111.092926 1442.028687 112.088066 3355.515381 122.072411 2082.148926 123.093193 1454.899414 124.087883 1487.462158 134.073212 1306.641479 135.081985 1914.694458 136.087738 2844.437012 137.083206 1840.592407 138.103943 1242.319946 145.102554 1352.201172 146.999008 2131.016357 149.083893 4572.587891 149.096313 1119.104126 150.102798 15790.495117 151.099594 1620.103516 161.083679 1901.341797 162.103882 1839.271118 163.099197 3196.536133 164.094467 1508.013428 165.00824 7825.868652 165.114685 1051.522461 174.008728 8048.069336 175.009369 790.008484 175.09877 1609.743774 177.102844 1135.446289 183.175797 1978.29126 187.098877 1218.309692 188.095276 1356.519653 189.115692 1915.842163 189.167465 1176.957886 190.110001 1784.409912 191.13092 1208.451294 193.8367 918.363281 201.16655 5100.150391 203.145599 2079.107666 216.126465 2166.897705 217.163239 1186.29248 229.122986 1072.95752 232.157379 1322.42981 255.138702 1202.060181 258.200378 2258.088623 271.207489 3329.181641 271.249084 3906.619385 272.162567 7196.751465 272.221924 1832.709473 272.262054 1088.229248 273.093781 12441.672852 273.221008 97239.195312 274.142395 1058.284058 274.179291 1900.615845 274.224823 10272.048828 281.185028 1153.668579 END IONS BEGIN IONS TITLE=CCMSLIB00016340100 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1675) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340100 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340100 SCANS=1695 71.085922 6441.565918 74.612137 1144.219727 81.070198 2091.025879 82.938522 1184.055908 83.085831 2047.714844 84.959984 2239.998779 85.101372 4324.119629 87.696327 1010.493347 90.055153 147602.0 90.676094 1187.810791 95.085701 7001.742676 102.970337 1231.307007 105.070213 2305.952637 109.101555 4002.018555 111.254997 971.743958 114.637253 1112.324707 133.101532 2423.778076 154.298813 1136.841064 161.096436 14727.387695 175.111725 2982.53833 183.174759 1688.778564 231.174271 9041.902344 254.248993 2138.467773 271.319611 6682.584473 272.223236 2556.01123 272.258026 2164.332275 272.322479 2811.521973 END IONS BEGIN IONS TITLE=CCMSLIB00016340101 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1675) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340101 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340101 SCANS=1696 81.071045 4316.785156 83.086517 1958.036499 85.065453 1048.688599 85.101509 7091.247559 90.050278 5350.633789 90.055389 106115.953125 91.059624 5037.062012 95.085938 10902.05957 96.090096 1120.636597 97.102081 1672.451904 106.404518 889.317627 107.086876 1112.548096 109.101433 9036.34375 110.105499 1112.210815 118.823059 1000.469421 123.117729 1840.995605 150.103683 3403.185547 165.843338 868.673462 183.174362 6604.525391 192.912643 1191.44043 203.14473 1838.692505 219.74884 915.424011 230.143326 1555.923584 232.169571 1807.422729 233.077087 1109.297607 255.119034 1053.178589 256.2659 1332.544922 271.172424 1025.66687 271.318756 12610.547852 272.152924 3989.278809 272.177429 1449.676025 272.267426 2064.429688 272.298065 8999.438477 272.324554 3756.89624 273.093109 15934.532227 273.153625 3489.527588 273.184906 10854.94043 273.225067 7439.16748 273.302063 1091.191406 274.273804 31584.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016340102 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1675) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340102 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340102 SCANS=1697 78.945068 861.623718 81.07045 15374.554688 82.074142 1023.086975 83.086166 12056.857422 85.066025 1877.993286 85.101837 6565.355469 87.409996 1077.668945 90.055473 233094.453125 91.054497 1546.590088 91.058823 6742.04248 93.070969 2140.612549 95.08593 26605.193359 96.08989 2001.201294 97.101524 7595.871094 99.081612 1630.081055 107.086639 1770.436768 109.101624 19891.443359 110.105606 1910.979004 111.118011 1471.930298 121.102524 4263.433105 123.11039 1557.429199 123.118401 6773.740723 135.118027 3879.159424 137.133987 1882.621216 147.118164 1535.110718 150.103378 2670.557373 151.149506 1219.700562 161.133667 1126.99585 165.164932 1065.298096 166.248001 926.494812 174.129349 2021.380859 183.11792 1351.086426 183.175797 3133.733887 199.136017 1380.951782 203.145233 1928.303223 207.212769 1222.230469 214.161804 4107.519531 217.197433 2101.267822 230.142212 1934.26123 231.126282 1209.187744 235.207214 1245.615601 271.169373 1430.297974 271.226562 6592.272949 272.125916 989.292114 272.153046 2199.552734 272.204926 16287.731445 272.228729 4456.52002 272.298645 4019.690674 272.691071 1557.643188 273.093933 19497.222656 273.157257 1483.025635 273.18869 7818.387207 273.223541 8755.123047 274.100311 1564.957275 274.229889 1743.870361 274.273895 33543.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016340103 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1675) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340103 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340103 SCANS=1698 57.070454 11615.082031 57.723911 1770.728882 58.665382 1591.738403 62.512684 1633.274414 67.054581 3199.633057 71.085861 6719.263672 79.158615 1729.246094 83.085762 2685.900146 85.101433 3601.020996 90.055084 243023.421875 95.085732 10405.088867 97.101891 1897.403564 109.101379 5704.974121 216.400513 2006.424072 217.843185 1993.195312 272.222443 5980.503418 END IONS BEGIN IONS TITLE=CCMSLIB00016340104 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1675) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340104 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340104 SCANS=1699 76.08931 1066.779175 81.071037 3637.198242 83.086609 2013.812134 85.065971 865.50824 85.102242 2097.51001 90.050148 4231.38623 90.055489 82169.15625 90.277908 857.591919 91.059555 1375.062134 92.60434 784.048584 93.07103 871.558838 95.085876 7868.999512 97.102455 2001.58374 104.459801 1200.783447 105.070572 1170.668701 109.101433 7936.286133 110.106743 791.348755 110.294495 817.542725 116.397255 851.347961 123.118629 851.983032 131.543167 917.864624 147.118408 914.546021 150.104385 1267.485352 183.175491 3484.175049 203.144928 1248.594971 240.231903 15751.136719 241.239197 5895.519043 254.250427 1738.188721 255.180984 1205.437134 271.27887 5932.777832 271.32309 1133.087158 272.299957 2196.116211 273.093506 9000.839844 273.191376 2181.860596 273.226013 6410.621094 274.228699 1600.149292 274.273865 22876.716797 END IONS BEGIN IONS TITLE=CCMSLIB00016340105 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1675) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340105 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340105 SCANS=1700 80.00415 896.674622 81.045212 1280.686768 81.070221 1876.179565 83.060738 1202.820312 83.086037 2232.703369 85.076508 1342.074341 85.101646 5575.024902 87.044754 1044.307739 90.055428 203114.796875 91.058846 6826.12793 95.085907 14280.636719 97.065125 1720.701172 97.076149 1572.675659 101.704903 929.247498 107.086098 961.067993 109.076294 1209.177246 109.101494 5650.908691 109.808052 977.519531 110.071533 3620.193359 111.079956 3874.773926 112.08725 2256.920166 121.101578 996.927185 122.071503 1608.181396 123.06675 1133.076416 123.117729 1154.270386 124.08709 1804.978394 126.102646 1029.346802 135.080429 1842.458862 136.086609 2340.318604 145.101807 1087.006348 146.997314 3609.878418 148.0867 1228.462524 149.082153 2296.307617 149.095459 1721.201294 150.102509 16971.710938 151.097092 1324.766968 161.132919 1353.42627 163.098419 1136.751343 165.008194 6002.560547 165.076462 976.879089 166.431488 905.623535 174.008484 6528.768066 174.103653 1187.918457 175.097397 1327.098145 178.108932 1288.830811 183.174042 2360.869141 186.759262 955.808105 189.112946 2323.528564 189.162399 1032.58374 190.109009 2104.598145 195.138107 1320.828125 201.163788 4365.759277 203.142715 3636.98291 215.106689 1075.741333 217.158432 1629.258179 231.136169 1982.705444 232.15416 1574.74939 255.211014 1448.970703 258.196198 2099.285156 271.205872 3709.900635 271.246552 2058.308594 272.159912 2055.983154 272.221771 2067.347656 273.094391 10664.067383 273.18634 4540.405273 273.220947 97964.3125 274.140717 1122.3573 274.175018 1333.921387 274.224457 12172.125977 END IONS BEGIN IONS TITLE=CCMSLIB00016340106 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1675) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340106 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340106 SCANS=1701 81.071106 2276.763672 83.061531 1062.330078 83.086639 1091.250854 85.10247 1020.362793 88.217827 957.581177 90.050255 6690.821777 90.055428 110368.1875 91.059731 4765.530762 91.345589 845.12915 95.061546 1408.404297 95.086777 5329.066406 97.065971 4620.387695 97.077454 1153.427246 98.072296 861.790588 104.02758 1745.741089 107.061485 1442.804565 109.07692 1855.247192 109.102715 5030.602051 110.073006 4239.111328 111.081566 4175.952148 112.088348 4710.847168 121.065895 1337.176514 122.072075 3346.611328 122.830132 941.896301 123.093315 1286.998413 123.118195 1422.897705 124.088074 2101.577148 134.07225 1129.407349 135.081589 1911.940308 136.087769 1804.303711 137.083405 1791.185913 145.101898 1436.03186 146.99971 5162.111328 147.082764 1102.6073 147.12001 940.072632 148.088699 3923.687988 149.084076 3561.084473 149.09668 1317.2229 150.102524 8726.188477 151.099625 1644.088135 153.025146 887.500244 161.084641 955.378906 162.066925 1041.734009 163.099594 3428.900146 163.112518 1130.402832 164.094955 1372.496704 165.008286 14307.19043 174.008957 14414.896484 175.004776 1102.62439 175.099457 1488.545898 176.095291 1117.96582 177.115662 1369.657593 183.176956 1199.827637 188.095016 1332.250977 189.116455 4128.674805 190.111557 2034.519165 193.619705 1241.833496 201.166809 5426.966309 203.145798 3746.10498 230.121216 1456.954712 230.14357 6127.20752 232.073181 9117.773438 233.07756 1553.323364 235.737396 950.839783 255.138992 1414.379272 257.154724 1509.57019 258.201263 1602.142456 271.208374 3229.778809 271.249786 1854.195435 272.158997 8728.491211 273.093872 65809.046875 273.192078 8238.179688 273.220917 85125.328125 274.102264 7308.438477 274.143738 974.965149 274.182343 1639.880249 274.196198 1227.881836 274.224854 12618.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016340107 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1675) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340107 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340107 SCANS=1702 79.884773 1023.650818 81.070488 4465.796875 83.061104 1691.033325 83.086197 4732.102051 83.995697 1125.546021 85.101608 7320.5 87.044662 2141.9375 88.076149 1033.592773 90.055496 302590.34375 91.053711 1211.181519 91.058769 9965.116211 92.060196 1291.268433 93.070015 947.261353 94.908218 922.773071 95.086021 12006.949219 97.065201 3614.68457 97.101646 1211.682495 104.026588 1051.399902 106.087059 1018.183105 107.060898 1070.277832 108.056595 863.849731 109.076385 4905.974121 109.101517 9539.439453 110.071793 4234.398438 111.0802 1719.067383 121.065231 1228.555786 122.071518 1538.531738 122.416641 951.21283 123.116776 1344.502075 124.086548 1276.772095 125.082092 908.641052 126.102585 1120.469849 127.576309 902.297363 134.070999 1365.996338 135.067352 954.212463 137.081635 1250.641357 146.99765 1998.868164 149.082413 2254.720703 149.095413 996.817017 150.102737 13921.797852 151.097473 1032.256348 153.114197 966.806335 163.097885 3734.756348 163.111298 1478.974243 165.008606 7735.756836 174.008789 7100.988281 177.164566 1115.648926 183.174469 2243.298828 188.091995 1730.788574 189.114594 1082.200439 190.108719 1707.333984 192.124161 1192.462891 195.138565 1021.33551 201.163422 2248.707275 203.143494 4201.007324 212.647446 1119.222168 216.123871 943.763733 231.135941 1591.939331 232.155823 1288.029297 271.205048 4114.677734 271.245667 6191.543945 271.317108 992.919373 272.160126 4063.25293 272.222778 3426.992676 272.250366 1586.978394 273.09436 9725.385742 273.186279 4180.074219 273.2211 99171.023438 274.223938 11202.274414 285.36319 1000.453979 END IONS BEGIN IONS TITLE=CCMSLIB00016340108 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1675) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340108 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340108 SCANS=1703 77.414726 850.096375 81.071228 1300.782471 83.061699 935.129761 83.086502 1735.359619 85.10215 2192.98291 90.050156 5364.506348 90.055466 111020.523438 91.059486 2244.749023 95.086983 6345.461914 97.065826 1910.185913 97.076927 1010.046143 107.061966 934.288147 109.077271 1347.927734 109.102509 2144.752441 110.072708 3932.398926 111.080994 1649.722046 111.093391 992.443054 112.08831 4117.314941 121.06591 1464.650269 122.07251 2011.138306 123.081253 879.392944 123.093216 1019.834778 123.117958 1168.859863 124.087982 1118.11438 134.072464 1227.503052 135.082413 1265.742798 136.087952 1835.179443 142.205688 870.271667 146.998596 1544.180542 149.083786 1304.369751 150.102539 13635.500977 150.359528 963.691467 161.084122 1291.998047 163.09935 1225.21167 163.113525 1425.343628 165.008926 8115.256836 174.008499 8003.919434 175.099655 1532.55896 183.177139 1553.184814 189.11499 1335.819458 190.110641 1601.593018 201.165756 4182.870117 203.105591 1045.255493 203.145584 1867.071899 207.412811 952.212952 230.142624 1073.225952 231.138824 1241.573975 232.159241 1798.734253 258.200653 1136.024048 271.181213 1100.345581 271.210846 4393.933105 271.248657 1179.381836 272.164001 2116.67749 272.21286 1946.307373 272.258026 1155.558228 273.094757 9361.099609 273.191589 7337.786133 273.221008 99784.945312 274.103119 1315.963013 274.181488 1419.423706 274.224823 11523.496094 END IONS BEGIN IONS TITLE=CCMSLIB00016340109 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1675) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340109 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340109 SCANS=1704 81.071198 4359.855957 83.086632 3460.897949 84.258904 858.822449 85.102509 5907.930176 90.050201 6572.960449 90.055443 123743.390625 91.059578 4093.292725 93.478378 983.177551 95.085876 9936.956055 96.090393 1013.021484 97.102196 1415.361694 106.087692 961.062866 107.086891 1721.961792 109.102654 8911.046875 150.104309 4401.514648 183.17717 4686.848633 189.115952 1087.159912 203.145645 2042.81604 217.161819 1014.047363 230.143219 1897.788818 255.175293 1353.735107 256.268066 1245.507812 271.171844 1847.576416 272.12381 1341.967407 272.154114 3616.419922 272.265137 1260.401855 272.29895 5514.291016 273.098816 16909.25 273.146851 2799.890137 273.188995 9524.355469 273.226044 8167.175293 274.274109 29095.521484 END IONS BEGIN IONS TITLE=CCMSLIB00016340110 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1676) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340110 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340110 SCANS=1705 71.086037 8847.357422 79.31469 1049.799194 81.070183 3338.721436 83.085861 4172.833008 84.959991 2553.494873 85.101433 7330.354492 90.055183 240594.109375 91.054398 1891.443848 95.085869 11464.735352 97.101662 1533.647217 105.069969 3078.558105 107.085403 1261.289429 109.101173 3815.536621 133.101471 1575.159424 143.086014 1285.47876 161.09639 18777.533203 175.112381 4063.792725 183.174835 4024.148193 231.174744 11312.384766 254.248428 2176.563721 271.31958 4276.971191 272.223022 3651.523926 272.257141 1885.275513 272.322632 2920.230713 END IONS BEGIN IONS TITLE=CCMSLIB00016340111 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1676) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340111 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340111 SCANS=1706 79.051414 1483.683838 79.055557 6756.833496 80.058586 945.740417 81.066254 2631.220215 81.070465 41316.527344 82.074593 5373.637695 83.050354 2313.092529 83.086113 33120.183594 84.089989 3716.400879 85.06604 5357.310547 85.101761 18675.0 85.595535 1048.671143 87.536118 1113.880005 89.06089 1147.703613 90.055496 664839.4375 91.054543 4262.375488 91.059052 24002.945312 92.059738 2121.718018 93.070404 15771.271484 94.074165 1104.892334 95.05027 2435.567627 95.080521 3994.143311 95.085983 76628.882812 96.090309 9708.501953 97.065712 4101.791992 97.101608 22883.738281 98.105637 2076.843018 99.045685 1173.804321 99.076485 1104.200073 99.082024 5922.129883 105.070412 13484.283203 106.074173 1540.355835 107.085854 21600.107422 108.090111 1647.547241 109.066002 2134.078125 109.094704 3751.677979 109.101479 55034.28125 110.104927 10565.092773 111.080833 14054.032227 111.117302 10413.631836 112.084999 1104.924805 112.121315 1510.961792 113.097542 4327.812988 113.212822 1223.901245 119.085701 22111.927734 120.090309 1871.128662 121.066071 3947.421143 121.101357 21311.041016 123.082321 6753.296387 123.116997 22762.060547 124.121216 2640.012695 125.096428 8086.728516 125.13382 1642.633301 127.076637 1604.938599 127.112976 1295.129272 131.087051 7142.067383 133.101273 21149.771484 134.105576 1849.90271 135.082184 1726.10791 135.117004 20292.703125 136.121719 3890.865234 137.086761 2195.935059 137.096146 35728.222656 137.134232 8498.734375 138.099548 9924.318359 139.113647 6271.57666 143.087311 4310.799805 145.101395 10572.179688 147.116776 23294.503906 148.121521 4663.895996 149.097733 2127.474854 149.134521 9416.299805 150.103271 1564.350952 151.113525 2581.529541 151.149567 2610.936279 153.128967 4865.277344 155.087189 1130.990601 155.108093 1521.444458 157.103195 6001.564941 159.116867 10787.769531 161.097748 1683.376709 161.134644 11543.455078 162.137909 4326.798828 163.1138 5094.713379 163.150009 4237.818359 165.127274 8975.885742 166.132492 2168.946045 167.145355 4577.439941 169.102966 1713.270752 171.116913 7537.353516 173.134995 9991.65918 174.138947 1365.071777 175.114868 1224.082764 175.150711 6721.550781 176.152832 1220.880737 177.129456 1902.605835 179.145325 2147.605225 181.160568 1386.383911 183.119339 2529.259033 183.174637 11155.50293 184.179489 1874.685547 185.135056 6243.521973 187.149933 1619.652588 188.154587 1132.515747 189.129745 4550.698242 191.144516 3657.366211 191.181534 2589.272217 193.197113 2073.480957 197.134003 2654.302002 198.139023 1383.823486 199.148834 8077.133789 203.503983 1086.138428 207.213303 2125.78833 211.150711 1485.15332 213.166489 5001.391602 215.146072 5467.110352 215.182724 5942.995117 217.162994 1538.588257 217.195175 21541.71875 218.198364 9951.364258 219.209167 1024.467407 227.181427 3748.716797 235.205536 10151.970703 236.212494 5430.951172 253.194824 10716.657227 253.22168 1355.226196 254.201813 5577.814941 255.177383 3926.930908 255.211426 22880.951172 256.217651 1650.813599 270.021271 1187.327515 271.176971 3048.936768 271.209564 12275.287109 271.233612 1708.889648 271.318817 15649.836914 272.177216 2656.153809 272.228485 10807.643555 272.325348 1238.310303 273.151917 5637.333984 273.189026 13230.175781 273.225861 36417.550781 274.155457 1799.236572 274.228699 4937.021484 274.273987 15699.833008 END IONS BEGIN IONS TITLE=CCMSLIB00016340112 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1676) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340112 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340112 SCANS=1707 81.070496 12734.542969 82.074554 1723.009888 83.050323 1645.751953 83.086082 12062.363281 84.089874 1152.50354 85.066162 1067.21814 85.101677 12731.834961 87.581192 996.762268 88.076965 2063.312256 90.047752 6681.541992 90.05542 206665.921875 91.05899 7296.66748 93.07106 2877.692627 95.080544 1919.853882 95.085983 29704.066406 96.082008 984.145996 96.09021 1893.873779 97.065857 1507.297485 97.101601 9174.676758 97.878288 997.930054 99.045395 1221.975464 99.081772 5150.371582 105.070969 3445.129883 107.086899 5561.788086 109.065781 1074.845947 109.077423 920.359497 109.101425 23550.275391 110.105606 3633.609375 111.117584 1372.127197 113.097656 4080.146973 118.086502 7754.993652 119.087326 4700.700684 121.066162 2120.080078 121.094582 1090.001831 121.102829 5466.88623 123.081688 2012.684814 123.118523 5884.635254 125.097107 1907.379883 131.086456 2372.393311 133.102646 4216.30957 134.10585 1258.985352 135.118103 2065.447266 137.097305 2040.306763 139.137299 12500.370117 142.518448 919.696228 145.102631 4037.154541 147.118317 5809.149902 149.097946 1095.674438 149.134567 4304.089844 153.092682 1108.371094 157.102203 1400.967773 159.082031 1049.611084 159.106659 1062.87085 159.118027 2871.789307 161.134445 3831.238525 165.165176 1712.203491 171.11824 1912.814331 173.13382 1375.346802 175.113022 1142.739502 183.174454 27788.566406 184.179901 4580.091797 185.134186 1051.353882 187.113632 2019.910034 187.15094 1242.999634 191.181549 1161.258057 200.202347 1885.572998 203.144653 3419.083252 207.051666 1828.578003 212.200943 10677.095703 213.130341 1230.321045 213.166351 1345.627563 215.14595 2016.071411 217.19783 4890.430176 218.199966 1907.09436 225.062302 1132.612671 230.251511 1598.59314 231.140762 4706.010254 235.208679 3953.157715 236.212311 1626.43396 237.168274 1073.750122 237.188583 5793.142578 240.232071 27685.947266 241.23558 8976.167969 251.078644 1790.856567 254.211014 50323.464844 254.251007 4887.077148 255.141006 1332.453735 255.176834 4257.120605 255.214981 12005.073242 271.171509 1382.766602 271.246948 1866.174072 271.278717 10560.236328 272.22641 11212.779297 272.299438 5338.89209 273.15332 6595.330078 273.189301 15638.560547 273.226471 8968.211914 274.09433 1130.610229 274.156525 1787.273071 274.190399 2314.1604 274.273834 27924.173828 END IONS BEGIN IONS TITLE=CCMSLIB00016340113 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1676) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340113 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340113 SCANS=1708 78.177345 974.018005 79.171188 754.724243 81.071053 2016.136353 83.086861 1325.152344 83.233498 759.702759 85.102455 3207.908203 88.07708 1329.51709 90.050285 2356.192627 90.055481 53651.386719 95.086143 8166.714844 97.065826 1415.314087 99.081062 1095.025146 101.566727 797.432678 102.092148 862.829224 109.102654 4418.92627 118.930595 829.712708 121.126884 858.030945 121.892708 921.991089 123.118073 1181.802734 128.57373 885.307129 135.117538 1203.687622 150.10437 4764.014648 153.932312 1034.493042 186.129242 928.187378 193.209106 991.242004 229.159561 1164.132568 230.142487 1150.761963 230.250549 1188.450806 271.171936 1776.161499 271.321716 1245.263794 272.152771 1589.824219 272.298859 4714.42041 273.09848 10072.852539 273.18988 7784.332031 273.225891 9663.819336 274.273926 51617.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016340114 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1676) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340114 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340114 SCANS=1709 81.071022 1456.366089 83.061279 1015.208008 83.08667 1435.991211 85.076912 1048.324463 85.102272 1959.635986 87.045166 958.041687 90.050156 3663.731689 90.055496 95161.90625 91.059364 2136.008301 95.061607 1198.017578 95.086029 7728.544922 97.066063 1244.291504 97.076584 1758.607544 109.077621 3887.532715 109.102722 4356.075684 110.072609 3898.490723 111.081619 1222.973877 111.092842 3524.546387 112.088196 5209.006348 117.984085 832.217896 121.065903 1253.692261 122.072533 2106.750244 123.117744 1047.848511 124.087662 1685.492676 125.072891 1138.712036 125.082779 1003.836243 126.066551 924.632141 134.072006 1064.905151 135.081436 1635.257202 136.088364 1785.223633 137.08342 1665.5448 146.999283 1937.036499 148.087906 1506.41272 149.083405 1757.982178 150.102341 8325.246094 151.098663 1421.199585 162.103638 1422.64563 163.098816 1857.536743 163.112671 985.48114 165.008194 10253.400391 174.008804 11665.963867 175.100235 2258.067627 175.22319 972.265503 177.166153 1219.83313 178.523468 1189.748657 189.115829 1272.360107 190.110809 1777.951172 201.166672 4101.267578 203.144333 3256.055176 223.34613 1028.886963 230.1427 3758.935303 231.140381 1673.239746 232.072723 5516.033203 232.157883 1366.543335 245.19194 1075.98291 258.198242 1599.057495 271.209442 3958.317871 272.127899 2097.898193 272.161499 5120.650879 272.206055 1010.961304 272.262268 1238.259277 273.09375 47929.777344 273.190399 7226.998535 273.221069 83118.484375 274.102081 5501.303711 274.143005 1275.935059 274.182587 4686.549316 274.22467 9039.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016340115 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1676) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340115 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340115 SCANS=1710 81.070969 1449.455811 83.086548 1125.072266 85.077209 1587.339355 85.102493 4202.348633 87.045303 1606.295044 90.047836 4467.536133 90.05027 5978.660645 90.055466 117347.617188 91.059654 3972.22583 93.070473 1022.376587 95.061295 1404.062012 95.086868 5743.968262 97.066048 2108.878906 97.077263 2150.061279 98.072784 1077.32019 107.061195 1027.03418 107.086899 994.824036 109.077644 3737.061523 109.1026 5596.336914 110.072098 2335.628174 111.067924 1094.157104 111.081558 1330.507568 111.093147 1902.847168 112.08139 918.626587 112.088531 3776.449951 116.409096 932.05719 119.086403 1087.695435 120.057137 1004.883179 121.065994 1126.037109 121.102371 1471.269775 122.073051 2053.25708 123.068001 1064.884399 123.117783 1210.210205 134.072159 1113.048828 135.081802 1536.12561 136.088226 1787.801147 137.083237 1450.228516 146.998245 1267.723633 148.088867 4596.30127 149.083755 2151.365234 150.104523 14307.181641 151.099564 1308.94519 161.083344 1762.866089 163.099915 1604.937622 165.010727 7993.696289 174.011017 6962.186523 174.104385 960.683716 175.099228 1050.368408 187.098618 989.900208 189.115021 1931.895996 190.111191 4281.271973 201.166367 3763.326416 203.144882 2803.053467 204.127151 1469.575806 205.498856 1015.307861 230.142685 1173.521729 232.158936 2230.405762 238.857025 1041.066895 244.134949 1083.7854 245.152893 1004.953064 255.215057 1794.61377 271.209015 1660.220337 271.248871 1843.212524 272.129028 1402.599487 272.163208 4555.307617 273.099304 14012.003906 273.163177 2970.63623 273.190948 10119.740234 273.220947 91993.234375 274.101227 1603.015503 274.147064 1326.340332 274.180237 1909.998291 274.22464 14115.251953 END IONS BEGIN IONS TITLE=CCMSLIB00016340116 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1677) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340116 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340116 SCANS=1711 81.0709 2277.787109 83.061264 1034.141357 83.086502 1349.746826 85.07724 1069.642944 85.102303 2043.123047 85.189072 832.193726 87.04538 1059.538574 90.050285 6125.848145 90.055458 116146.125 91.05925 2819.611572 95.061707 1155.543091 95.086899 5426.269043 96.090591 931.425964 97.065636 2199.08374 98.072426 1354.875977 104.027084 1268.748291 109.077393 4033.660156 109.102707 4208.963867 110.072868 6897.419434 111.08139 4661.57373 111.092903 1187.98877 112.087914 1797.985962 121.066002 999.891479 122.072571 2271.109131 123.117836 1125.705688 124.087578 2797.984131 134.072983 1537.695068 135.081284 1946.062988 135.092728 1262.168091 136.088791 5193.103516 137.084045 1084.305298 137.097137 1080.316895 145.103241 1106.187134 146.999863 5190.674316 148.088074 2045.954712 149.072571 1342.883789 149.084274 2302.537598 149.097 1695.233398 150.10289 10149.224609 151.098694 1245.307007 158.179184 925.816223 161.083374 1413.094971 162.104324 903.797302 163.099106 1584.001343 165.008392 17697.857422 174.008865 19702.638672 175.099258 1201.531372 176.008591 1027.18396 176.094879 1182.379883 178.110107 1402.301025 178.714615 1036.125488 181.45665 865.673584 183.1772 1607.737915 187.100021 1422.045166 188.095825 1219.149414 188.11998 1036.950806 189.115158 2980.644775 190.111771 1570.946411 201.166351 4019.105957 203.107422 1282.134766 203.14534 2028.672607 206.036011 950.356445 213.115005 1595.174438 215.108429 900.536255 215.129211 1249.764771 217.162033 932.070374 230.140839 8412.250977 231.140366 2137.808838 232.072952 4644.040527 233.078125 2238.088135 257.155609 1183.075073 271.20929 3841.550049 271.250275 1525.630859 272.160217 10102.160156 273.066345 4276.811035 273.094055 78343.148438 273.19101 7117.163574 273.220978 76213.789062 274.098755 8902.009766 274.134888 1030.231323 274.181244 1525.932495 274.224335 7867.897949 274.27887 1183.030884 END IONS BEGIN IONS TITLE=CCMSLIB00016340117 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1677) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340117 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340117 SCANS=1712 81.069862 1674.497803 83.085571 1849.548706 85.101418 5738.313477 90.055122 187659.203125 95.085739 7690.283203 106.099983 1304.077881 109.101067 4795.591309 120.042961 1222.260742 149.540695 1214.804077 175.821884 1280.833374 190.248703 1712.94104 195.138062 5704.532227 254.253601 1399.546387 255.159393 2150.123535 272.294373 10226.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016340118 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1677) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340118 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340118 SCANS=1713 81.071037 1872.886719 82.066086 881.321838 83.061325 1354.461304 85.077217 2211.212158 85.102188 1771.314575 86.986801 827.487427 87.045158 1125.802124 90.050362 4950.075684 90.05545 92175.1875 91.059593 2247.050781 95.08606 6431.637207 97.065857 2281.997314 97.077385 1225.169312 101.021317 893.241394 104.028046 843.021973 107.086418 895.104309 109.065392 964.226685 109.077286 1659.900391 109.102127 3256.342041 110.072388 1976.27832 111.081589 4019.630127 111.092987 1960.720947 112.087914 1508.837402 121.102158 1004.721252 122.072327 2796.747314 123.081833 1204.291626 124.088036 1629.017212 135.081589 2259.686523 136.087891 1278.58252 144.219391 956.024658 146.999619 1246.285156 147.067627 974.107849 149.084213 1445.114014 149.097778 1109.317627 150.102509 8904.78418 151.086578 996.653442 163.100494 1454.699219 164.094635 1240.413574 165.008347 11043.623047 169.242065 954.805847 173.08342 1062.006226 174.009155 7525.84082 175.099091 1428.025024 189.115021 1057.011597 190.111954 1604.804565 201.163589 6745.678223 204.125916 1055.161255 217.124664 968.859009 217.161118 1209.719604 230.143784 4167.219238 231.1026 1445.444336 231.138214 2310.441895 232.073059 7971.017578 232.158615 2130.675049 233.078079 1353.106323 255.212585 1354.005249 271.20874 2215.532959 272.160645 5188.763184 272.206512 1142.397217 273.094116 55319.433594 273.191925 8425.3125 273.220917 87147.976562 274.10199 2165.259521 274.145111 1439.283936 274.224792 11851.267578 274.278687 1483.500488 END IONS BEGIN IONS TITLE=CCMSLIB00016340119 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1677) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340119 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340119 SCANS=1714 57.070911 11309.368164 61.601219 2156.754395 67.055321 2944.002686 70.066322 7158.539551 71.086723 7710.418945 71.375793 1610.777344 74.155708 1764.090332 81.070702 3111.321289 85.102242 5891.183105 90.050529 4593.14502 90.055717 245268.1875 95.086273 10660.649414 101.004662 3245.358398 109.102432 6655.04834 114.340019 1925.940308 127.087341 3062.50415 130.435928 1925.964233 142.947586 2113.098877 152.945023 5023.342285 170.95636 6256.088379 175.119095 2969.803711 183.151382 2029.770752 183.17392 3210.653564 193.880539 2077.268066 214.007996 3946.299316 229.779648 2314.988525 230.960098 3224.063965 272.173889 4307.774902 272.223328 4680.387207 END IONS BEGIN IONS TITLE=CCMSLIB00016340120 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1677) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340120 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340120 SCANS=1715 53.291779 1519.54541 56.048523 1482.47937 57.070808 14368.266602 62.204018 1687.361328 64.550331 1947.935913 70.065964 2296.391357 71.086403 8591.464844 74.931664 3193.113037 75.332565 1598.128052 81.070618 3356.558594 83.086311 3499.400635 85.10199 4808.215332 86.096886 2230.304688 90.055763 232589.84375 90.664009 1821.214722 95.086296 7764.224121 101.003708 3882.155762 106.888763 2032.453003 109.101715 6871.823242 123.117676 2047.138916 152.94574 5983.266113 170.955887 6718.143066 193.972534 2084.735352 195.486664 2243.710938 216.674973 1999.757446 231.357666 2037.184448 260.810516 1995.046021 272.22287 3997.011719 END IONS BEGIN IONS TITLE=CCMSLIB00016340121 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1678) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340121 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340121 SCANS=1716 75.650665 828.402222 79.055367 2176.734863 81.070442 21880.830078 82.074295 2128.163818 83.086113 20663.570312 84.089882 1888.138184 84.370659 893.252563 85.066208 4725.661621 85.102478 6422.318848 90.047661 5821.285645 90.050217 8592.3125 90.055443 157764.640625 91.055069 944.420166 91.058975 7470.428711 93.071121 2001.229858 95.085945 40530.015625 96.090378 5704.170898 97.065956 1271.628906 97.102654 16678.488281 98.105423 1654.958374 99.081703 1633.228394 105.070442 998.129456 106.087837 1013.672913 107.086479 3212.641846 109.101509 29371.054688 110.10553 3576.56958 111.117165 8919.350586 112.121483 1612.822388 119.086662 2153.900391 121.102821 8778.795898 122.10537 1586.583618 123.117012 13336.915039 124.121498 1461.869995 125.097549 1448.610229 125.13356 1857.174438 126.137672 1064.995483 129.996002 908.717712 133.102707 1641.131592 135.116714 13298.384766 136.121475 1293.204956 137.134186 4395.325195 143.087509 1042.380371 147.118362 2195.611328 148.088028 1035.115234 149.13446 1763.137329 150.10408 4576.135254 151.150116 4354.565918 153.128448 1854.487549 155.976501 1165.684204 161.097687 1174.798096 161.134003 2079.380127 162.137314 1197.653809 165.165909 1145.645874 167.180008 1106.175903 168.803772 1054.159912 168.817535 1123.969482 174.129852 3940.907471 175.149887 1709.206177 183.1754 1335.607178 186.129578 1184.193359 203.145477 3998.295654 207.213165 5263.154785 208.217194 1366.418091 214.16095 2363.733154 214.839935 1087.836182 215.167114 1723.78833 217.194824 7397.318848 218.201508 2192.19043 221.600082 1234.774292 225.223801 1230.707886 232.106781 1018.516052 235.205872 7338.141602 236.210602 1731.133423 253.21907 3716.893311 255.178909 1155.483032 255.212814 1510.134277 271.171082 1554.567261 271.226471 17817.212891 272.154968 5462.962891 272.175232 3040.731445 272.204895 29807.798828 272.23288 10323.47168 272.298309 3759.635742 272.689789 2083.088379 273.098846 18411.189453 273.15155 3958.126953 273.188446 8031.105469 273.226013 9803.138672 274.10199 1288.117065 274.190735 1406.262573 274.273743 25605.955078 END IONS BEGIN IONS TITLE=CCMSLIB00016340122 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1678) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340122 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340122 SCANS=1717 79.055641 1191.97583 81.070419 15895.786133 82.074295 2209.491211 83.086159 17533.736328 84.089653 947.769043 85.065872 1785.838745 85.102371 3492.055176 87.664696 915.233215 88.076622 1260.878174 90.050468 3547.819824 90.055458 76723.40625 90.990921 957.298157 91.059677 1328.726318 93.070976 2018.208374 95.085983 34765.847656 96.090279 4547.363281 97.101471 10583.3125 98.105888 1776.224854 100.096756 866.751038 105.070885 1672.328369 107.086678 2201.822754 109.101387 19061.203125 110.105225 2116.848389 111.118309 4413.209961 117.385834 949.176697 119.086418 1859.984009 121.10157 6681.308594 122.105309 942.624939 123.11834 9643.172852 124.087776 995.801453 124.121643 1549.821899 125.13308 1245.331421 135.116882 8529.650391 136.120987 1329.257935 137.09761 975.609436 137.12471 1109.217773 137.134018 5564.077637 147.118103 1595.028809 149.134277 1348.744263 150.104279 1151.211914 151.149658 1428.066284 161.134323 1847.581421 161.815109 1159.283813 163.113403 920.329224 175.150101 1256.028564 181.998734 1031.346558 183.117874 1592.699097 183.176178 1241.289917 190.097656 1388.958374 203.144806 2913.206543 207.213333 4337.075195 217.198624 4270.772949 230.141724 1512.046143 233.078461 1022.424622 235.208862 3911.183838 238.451797 989.309509 253.220245 1904.630859 255.177597 3734.329346 255.211548 1737.931152 256.265625 1158.923096 271.170563 1395.094482 271.226929 14106.786133 272.154541 5473.972168 272.204163 6323.733398 272.234039 8148.850098 272.272125 1026.585571 272.299316 5791.529785 273.094147 20697.501953 273.144104 1067.269775 273.15741 1192.435303 273.185699 9976.867188 273.221741 11863.875 274.10144 1535.915405 274.191528 1377.327637 274.229218 1441.756348 274.273621 27764.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016340123 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1678) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340123 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340123 SCANS=1718 51.139698 1068.806885 55.054661 9057.837891 55.229023 941.522522 57.067734 2421.963867 57.070415 51605.777344 59.963001 1106.750244 67.054626 18641.765625 69.070244 20510.333984 71.049347 2126.142578 71.082253 2123.97876 71.085861 40464.953125 74.509102 1050.900879 79.054329 8731.414062 80.057693 1420.075317 81.070084 35622.167969 82.073418 4675.695312 83.049278 4417.474121 83.085701 23363.921875 85.065002 8816.495117 85.101257 22428.761719 88.425476 1083.174072 90.055023 729407.8125 91.053513 1818.377441 91.058434 5440.05957 93.07003 8770.520508 95.085564 64533.078125 96.088722 2788.415527 97.064857 14640.59375 97.10125 15872.875977 99.043976 2044.48645 99.080498 9430.770508 101.059174 1574.842529 105.069763 8939.522461 107.085693 10655.826172 109.065025 4828.304688 109.101212 54500.804688 109.108315 2444.056152 110.104691 5121.311035 111.08049 6427.692871 111.116501 2338.769531 113.095924 2149.757568 115.075203 2060.7146 117.069626 1631.797729 119.085388 10276.293945 121.101173 15333.390625 122.104759 1560.268433 123.08036 4491.735352 123.116859 16130.168945 125.096115 4459.861328 127.07531 4556.660156 129.06955 1319.700439 131.085739 4250.869141 132.087219 1093.676514 133.065201 1332.256958 133.10141 12650.280273 134.10466 1595.491089 135.08075 1871.890381 135.117035 9265.297852 136.120926 1433.256836 137.059418 1186.37915 137.096024 17204.738281 137.132797 1814.341431 138.099945 1861.887573 139.112122 1627.41394 141.090836 6682.141602 141.126801 8626.527344 142.09462 1423.852295 143.085541 1269.81604 145.101212 5314.047852 147.080612 1791.789185 147.117096 11555.46875 149.096252 7183.605957 149.132706 2721.685059 151.11171 4848.163574 155.085083 1629.235229 155.106613 5354.634277 157.10112 5566.661621 159.080246 6468.494629 159.117203 6575.108887 160.121933 1294.606934 161.096039 2302.095459 161.132797 4760.510742 163.111298 1626.948975 163.148499 1676.101562 165.126923 1671.001953 165.163391 1486.512085 169.101685 2359.488525 171.11676 6523.794922 173.096207 1474.944946 173.132401 5079.173828 175.11142 1515.904785 175.148621 2780.863525 183.116592 2628.007812 183.174423 8014.490234 185.132996 1165.401245 187.148788 2000.737305 189.127213 6354.020508 191.070267 1808.300171 191.180176 2547.482422 197.131897 4326.95459 198.136658 1636.823242 199.147919 2221.479248 203.070724 1882.529175 209.190491 2528.901611 211.148773 4668.341797 213.163635 5517.913574 215.143356 27197.242188 215.177277 1184.463623 216.147171 7551.756348 217.086014 1289.693237 217.195312 2411.783691 218.199097 4877.863281 229.195679 1356.043579 235.170471 1530.310913 236.209641 2609.46167 237.185425 10634.918945 253.195084 12837.232422 254.197647 1994.377319 254.284561 13941.198242 255.195908 7814.158203 271.162415 1782.824463 271.205658 43235.789062 271.236115 1936.271729 271.318024 2018.755859 272.164673 5870.996094 272.209869 19856.060547 272.296417 8859.65332 272.322205 2146.508057 273.148529 10765.570312 273.185272 5299.416016 273.22113 2941.324219 276.466217 1341.634399 289.484192 1538.437378 END IONS BEGIN IONS TITLE=CCMSLIB00016340124 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1678) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340124 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340124 SCANS=1719 81.045509 1189.42981 81.070953 1809.362549 83.061691 1330.421265 85.077293 1786.615112 85.102234 2033.503052 87.045357 990.436768 90.050171 5969.354492 90.055458 132072.4375 91.059715 5050.950195 93.070747 1177.276245 95.061516 3556.91333 95.086044 8554.787109 97.065941 1665.224365 97.077164 1036.559204 98.072227 922.711914 109.077103 1667.284058 109.102554 3942.46167 110.072433 3624.494385 111.081322 3782.114502 111.092667 1526.948975 112.087769 1352.31543 121.066559 1161.261841 122.072151 1066.631714 124.088181 1739.649536 126.104408 1013.942078 135.069229 1125.674316 135.081482 1832.419189 136.088348 2042.11499 137.083572 1158.935303 142.039688 1080.329834 146.999252 1293.031738 149.083954 1253.133667 149.097733 1553.253784 150.102554 15252.99707 151.098709 1765.264893 161.083893 1448.752563 163.112808 1282.602539 165.010529 8068.302246 174.011139 6554.290039 175.099136 1370.605347 176.094879 1327.215454 183.175919 1682.146851 186.189194 975.398132 188.094635 1342.480469 189.114777 2019.791016 190.110504 1332.421997 201.166367 4399.798828 203.14473 2976.183838 230.144516 1380.050781 231.138397 3987.838135 231.367966 1028.562012 232.159515 1619.556763 271.210632 3891.953857 271.250671 4440.922363 272.130737 1271.328369 272.165314 4229.373535 272.225647 1632.206177 273.094269 9881.264648 273.161285 1670.942017 273.191345 9014.150391 273.220886 88252.15625 274.180511 4209.118164 274.224731 11622.777344 274.276489 1072.226807 END IONS BEGIN IONS TITLE=CCMSLIB00016340125 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1679) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340125 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340125 SCANS=1720 79.055573 4107.495605 81.07045 13919.958984 82.074272 1140.667847 83.050102 917.410828 83.086136 12511.734375 85.065994 2039.342163 85.101791 10110.995117 88.040398 2095.169678 90.04789 4609.810547 90.050285 8133.817383 90.055458 150177.859375 91.05471 2068.134033 91.05938 7987.054199 93.071358 8038.429688 95.04998 1978.299316 95.08596 30726.0625 96.090164 1720.469849 97.065834 2270.971436 97.101654 8979.381836 98.106148 1234.175049 99.081551 2127.717529 105.071556 3806.860352 106.050758 2479.567871 107.08593 10569.325195 109.029518 1934.18103 109.065796 1333.577271 109.10154 19708.121094 110.105522 1258.509888 111.081924 4547.959473 111.118134 1468.758179 113.097542 3819.518799 117.071007 1176.089722 118.087875 5185.0625 119.085838 8523.44043 121.066193 1343.505493 121.101448 8740.134766 123.082062 4464.321777 123.118546 6013.131836 125.097878 6515.658203 127.077087 1161.365479 127.112968 1300.796753 131.086594 2332.873779 133.101395 7306.388184 134.105865 1203.499512 135.081665 1594.025269 135.118652 5738.387695 137.097473 1855.679321 137.133591 1165.583984 139.1129 1674.335083 141.092987 1190.875854 143.086823 1428.129517 145.102631 3953.885254 147.081665 1188.237915 147.118469 5671.094238 149.133514 1776.578003 151.113022 3419.422119 153.093094 1111.731323 155.108154 1671.570068 157.103195 4456.602051 159.119003 4791.113281 161.098572 1563.319946 161.134674 4183.375977 165.092728 1005.522949 167.107117 1368.050171 171.081406 1393.928833 171.118591 3484.837158 173.098282 3960.249512 173.13475 3975.596436 175.077271 1827.233276 175.113068 1543.775146 175.150085 3833.183105 181.03624 1604.942993 183.174225 17213.0 184.18071 1964.886597 185.097778 1023.169983 185.133423 1082.993042 187.114563 4548.028809 189.093582 1665.566162 189.129257 1393.058228 190.062729 1131.73645 191.181122 1483.8125 195.11911 1657.13147 197.133804 1232.279175 199.047256 1141.587402 199.113556 1465.481934 199.151093 1337.51123 201.165878 1582.598633 203.145691 5366.432617 207.051636 1378.415283 209.135315 1058.139648 209.192902 1012.201172 211.114334 1139.554688 211.150818 1267.305908 212.20079 9826.71875 213.130188 1655.887329 213.166168 1621.984863 213.20723 1406.866211 215.146103 1713.716064 217.103668 919.8703 217.198395 6077.054199 218.202209 4233.668945 219.176407 1971.801392 225.063217 1173.021729 227.145447 2041.774902 227.182312 2039.093262 231.142166 3846.990967 232.874283 1099.970825 235.207092 2968.07959 237.184906 7681.728027 238.19104 1292.734985 245.192795 1085.52124 253.159988 1160.897949 254.211319 35247.46875 254.251587 1511.392334 255.14183 5645.974121 255.173645 7593.871094 255.215698 9139.75 271.173676 10144.307617 271.2099 1148.666016 272.12793 1437.4198 272.175507 8806.600586 272.223114 8002.55127 272.298065 1419.212402 273.152618 16286.856445 273.188873 19961.654297 273.226654 11096.424805 274.156311 1896.962036 274.189545 2038.098755 274.273712 33821.363281 END IONS BEGIN IONS TITLE=CCMSLIB00016340126 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.168) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340126 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340126 SCANS=1721 56.538002 1601.131104 57.070927 13238.806641 66.261566 1940.048218 67.055122 2526.799805 70.352798 1776.985596 71.086487 9174.748047 77.865189 1990.599976 81.070633 2529.756104 83.086113 2823.286377 85.102142 4832.050293 90.055786 247575.0 95.086311 13853.322266 101.003937 4182.98877 109.101814 8969.222656 116.114464 2278.776611 123.117027 2782.458252 145.726852 1946.01416 152.94635 2178.09082 170.956451 4711.378906 183.174377 3045.279785 192.186356 2160.706055 272.222809 3331.847168 285.228394 2118.424316 291.268494 2552.567139 END IONS BEGIN IONS TITLE=CCMSLIB00016340127 PEPMASS=272.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C12:0 (delta mass:182.168) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=UYTOHYBIBPDOKX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340127 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340127 SCANS=1722 81.070465 10075.27832 83.086006 10971.433594 85.066124 1061.957153 85.102448 4886.505371 88.076904 1313.200195 90.050186 5614.59375 90.055466 125359.171875 91.059502 4021.598877 95.085968 22457.666016 96.090172 1779.846802 97.101685 7661.260742 98.105591 1101.929199 106.087135 1841.590332 107.086662 1609.757324 109.101379 14148.724609 110.105461 2248.974365 111.118408 4261.166992 113.439743 874.79187 119.086578 1891.204712 121.102509 5058.923828 123.11721 7289.816895 124.088089 1855.817627 133.102402 1294.244019 135.081818 1332.029175 135.118469 4554.350098 137.133789 1788.185303 137.96521 1005.146179 139.112717 1393.307495 147.118088 1331.331421 150.104568 4732.737305 161.134079 1240.499268 174.129562 1464.692383 183.176239 1793.412964 186.130432 1842.452148 199.011108 1043.315308 199.149841 1142.109253 203.14418 1691.327026 207.212463 1751.220337 214.161652 1702.547119 217.162094 1592.542847 231.125671 1328.299438 235.208679 1032.487427 246.478836 1195.908569 255.178909 1393.432007 271.169983 2264.023193 271.230469 6282.757812 272.153778 4108.619141 272.204498 12504.691406 272.231567 4875.133789 272.294037 11033.50293 272.691162 1434.74231 273.093597 17864.884766 273.145203 1175.930054 273.156982 1358.253174 273.184906 9571.558594 273.221985 12221.963867 273.300323 2089.377441 274.100647 1896.71167 274.27359 34186.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016340128 PEPMASS=272.269 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C8:0 (delta mass:126.1041) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NCCCNCCCCN INCHI=InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) INCHIAUX=BFRZORCDZOSWOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340128 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340128 SCANS=1723 70.065445 39490.996094 70.608627 7040.466309 72.081062 916198.375 75.091942 50815.917969 84.080917 899732.875 101.107712 9803.125977 109.101364 122656.429688 112.112068 1853692.75 112.865906 7306.330566 127.11171 729052.6875 129.129913 12409.219727 129.138718 208340.140625 130.122772 40943.300781 144.138077 111180.6875 146.165146 41844.980469 156.138412 37405.460938 183.185959 12505.208984 184.169601 247568.546875 198.185287 2507681.5 201.196411 19185.183594 215.212082 262264.78125 227.212418 70616.148438 254.259018 42344.441406 255.242981 2406870.25 262.140289 8568.855469 271.095062 8392.539062 272.26947 7155025.5 273.058441 9432.208008 292.22821 8595.293945 END IONS BEGIN IONS TITLE=CCMSLIB00016340129 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C4:1 (delta mass:68.0237) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC=CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H16N2O3/c1-2-5-14(18)17-13(15(19)20)8-10-9-16-12-7-4-3-6-11(10)12/h2-7,9,13,16H,8H2,1H3,(H,17,18)(H,19,20) INCHIAUX=GZEZDWRIIBUMDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340129 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340129 SCANS=1724 118.064522 333.0 130.064423 244.0 132.081421 239.0 142.065567 191.0 144.080978 463.0 146.058624 2317.0 159.089615 997.0 160.075333 120.0 170.055893 181.0 171.08902 161.0 183.092056 116.0 188.070053 2881.0 189.072937 165.0 201.101196 169.0 205.097336 175.0 273.119324 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340130 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Asparagine-C9:0 (delta mass:140.1198) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC(=O)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C13H24N2O4/c1-2-3-4-5-6-7-8-12(17)15-10(13(18)19)9-11(14)16/h10H,2-9H2,1H3,(H2,14,16)(H,15,17)(H,18,19) INCHIAUX=ODDJEDTXOSFRCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340130 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340130 SCANS=1725 54.763428 1819.045898 57.070736 32510.367188 64.427505 1636.099365 66.969597 1891.041504 67.054886 5606.274902 70.029518 4491.574219 71.086227 36230.851562 71.907021 2175.009277 74.024368 9759.480469 81.070473 12747.233398 84.960312 2184.471436 87.05584 57408.527344 88.034798 3022.9104 88.039864 49892.5625 88.669617 1587.644165 98.023674 1779.621094 116.034355 10792.058594 123.116539 6282.90918 133.06073 90391.859375 141.127258 37008.351562 156.74295 1908.960571 158.154251 11534.286133 208.954117 3903.474365 256.153961 44770.605469 261.963715 1929.683472 273.165924 2526.270996 278.117279 2113.967529 END IONS BEGIN IONS TITLE=CCMSLIB00016340131 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C6:0 (delta mass:98.0732) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) INCHIAUX=PSJWLBCIYJBZIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340131 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340131 SCANS=1726 55.018394 872.776184 55.05468 2346.195557 56.050026 1012.70929 56.965183 1379.254639 57.034042 2210.002686 57.070267 1038.654297 58.065735 3936.882812 59.165131 806.194275 60.044907 1387.065674 60.056114 5809.840332 61.028797 1524.364014 67.054596 2406.952393 69.033852 5133.106934 69.070213 8137.626465 70.065468 33861.179688 71.049454 6948.088867 71.085823 2142.469727 72.081131 15652.631836 72.506203 844.950073 73.02887 1653.351562 74.060493 1087.179077 75.468307 868.816101 81.03363 4943.618164 81.070061 4866.470215 83.085648 4774.875977 84.044731 3975.186035 84.080841 17916.583984 85.028656 3916.536133 85.065018 4471.414551 85.215843 847.598389 86.060219 22652.230469 86.096535 34179.613281 87.044273 1196.991089 87.099876 1270.998901 88.039406 1298.590454 91.054047 1188.500854 93.069839 6432.848145 93.32843 857.145691 95.049049 1823.213989 95.060646 1273.612671 95.085724 1508.80896 97.028526 2178.404297 97.064735 3690.336182 97.076134 2188.31665 98.059975 1991.053345 98.800194 1086.601562 98.975883 1405.512939 99.044243 10575.566406 99.080681 4538.481934 100.075508 1228.412354 103.054077 1369.488403 105.069969 1870.764404 107.049301 4855.339355 107.085747 2155.988037 109.028397 1366.079346 109.064812 1296.181641 110.071266 4579.978027 111.043968 2033.509277 111.080376 2125.285156 112.07579 4950.820312 112.086952 11030.59668 112.112541 1168.675659 113.070976 4477.970215 114.05526 1992.489014 114.066307 1113.671875 114.090897 1804.74646 114.102455 4041.7146 115.038872 2046.375244 115.075127 1427.077026 115.086777 14501.548828 116.070633 20219.669922 116.107422 1286.490723 117.054871 3676.489746 118.06546 1535.833984 119.049179 1116.137085 120.043991 10800.390625 120.08078 6892.370605 121.06472 1930.41394 121.10128 1326.297729 122.060028 3984.302979 123.079987 1154.986816 124.086983 1990.846191 125.09623 1298.876465 126.055122 2080.469238 127.039062 6265.804199 128.043274 942.677124 129.054657 1676.687622 129.092438 12321.699219 129.10231 12203.509766 130.05014 1521.524048 130.065292 2345.935303 130.086258 4726.711426 130.096848 4417.907227 130.123138 1095.076172 131.049026 2318.091553 131.085724 1494.758545 131.974686 1179.573853 132.044174 15092.575195 132.102356 1494.759766 133.048141 1382.132324 134.060089 2388.216797 135.044312 1546.872314 135.079498 1160.206177 136.075699 1572.051147 137.059723 1911.642578 138.055099 4253.553223 142.050293 1868.44519 142.12323 2097.3479 143.117874 1446.778687 144.080734 1272.474976 146.060486 5054.678223 147.044296 4513.299805 149.060287 1251.626709 150.055023 11178.266602 151.059937 1299.026611 151.074936 2280.492676 153.018188 1905.507812 157.065186 1575.74707 157.109726 1198.542358 157.285446 1028.707153 158.09256 44643.320312 158.996414 1290.454956 159.076736 8102.922852 159.093506 1722.714355 159.117096 1446.555176 163.038712 1914.184448 167.069901 9281.688477 168.064423 1269.424683 169.08548 1157.171265 170.153625 2018.277954 172.074997 2200.256348 173.09613 1140.519531 175.075455 42761.277344 175.119293 27343.169922 175.143845 3722.958008 176.079315 7978.743652 181.049713 4679.503906 182.117737 1661.568848 190.086349 1393.242188 193.086105 1756.809326 195.090897 15687.719727 196.056702 1181.212402 196.094681 1835.629028 200.070969 5410.366211 201.123871 1029.764771 211.096069 1406.999023 213.159149 8982.131836 214.14389 21093.208984 214.162689 1816.81311 215.147369 1581.57251 218.080917 14776.213867 219.139023 975.700989 226.107285 1120.012085 226.155777 1345.86377 228.123199 2491.157715 236.091873 4537.90625 237.09584 1326.715942 238.181976 1443.490356 254.103119 5512.584961 255.111832 16653.210938 255.181595 1474.126587 256.096832 5892.974121 256.120148 1260.033569 256.165131 19489.224609 256.188385 2001.614868 257.168365 1765.161621 272.109711 20179.328125 272.185669 2332.024414 272.232117 1503.456299 273.081177 1232.866577 273.092194 1684.298706 273.124237 19758.414062 273.191833 113220.3125 273.217438 9287.036133 274.068939 5978.725098 274.108185 8534.586914 274.194794 21526.460938 274.222717 1872.474854 END IONS BEGIN IONS TITLE=CCMSLIB00016340132 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C6:0 (delta mass:98.0733) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) INCHIAUX=PSJWLBCIYJBZIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340132 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340132 SCANS=1727 84.080849 10997.357422 86.096474 22738.748047 88.075836 12082.578125 95.060379 14981.572266 97.076088 35214.566406 98.060249 3209.762939 99.08046 55177.105469 99.08651 3014.745605 107.197639 1693.752563 110.071205 2586.973633 112.086952 175923.671875 113.070969 96004.359375 114.054642 3254.187744 114.102592 67446.476562 114.110123 3271.409424 115.086632 261462.40625 116.070641 311373.59375 116.106972 50468.679688 116.114532 3017.570801 120.080818 2431.76123 125.070671 2091.643311 128.106598 3794.288574 129.102081 9764.19043 130.087631 4242.873047 130.097443 72511.445312 133.09726 9732.779297 140.081772 8797.830078 141.065872 4164.679688 141.453003 2149.284424 156.112991 9644.335938 157.10878 37789.820312 158.09256 823830.4375 159.076538 24845.355469 167.154404 7112.231445 168.138336 19797.712891 169.169846 7585.800293 170.154175 49061.550781 175.119034 527765.6875 186.149033 2545.806152 195.149582 25421.193359 209.070175 22179.542969 210.160034 16115.082031 211.085892 2670.915283 212.175201 7475.810547 213.129578 2716.746338 213.138657 3004.163574 213.159851 183121.65625 214.14386 402016.59375 227.081177 31251.333984 231.169815 7372.766113 237.062836 10110.891602 238.15538 8482.792969 239.139206 4018.441895 242.06958 4137.638184 255.076096 106727.070312 255.181686 54287.726562 256.165588 372615.625 273.082245 20263.753906 273.192047 2006602.875 END IONS BEGIN IONS TITLE=CCMSLIB00016340133 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C6:0 (delta mass:98.0733) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) INCHIAUX=PSJWLBCIYJBZIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340133 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340133 SCANS=1728 82.936348 1937.788086 84.044571 22325.238281 84.081062 12081.644531 86.096535 40572.804688 88.075745 13848.325195 95.060349 13888.117188 96.147072 1954.161743 96.168892 2968.828613 97.07608 31580.902344 98.060013 8013.174805 99.080467 52858.515625 102.054825 2770.516357 110.07135 19687.904297 112.08699 189218.09375 113.071037 91800.554688 114.055077 8098.51709 114.091125 3389.541504 114.093864 2832.677002 114.102646 76119.515625 114.110268 3462.509521 115.086662 272362.875 116.070656 304315.4375 116.10701 58415.441406 120.080322 14832.952148 121.084015 2586.506836 128.106949 2997.247314 129.102249 9615.061523 129.11235 2265.772949 130.050003 10180.15332 130.097534 68529.164062 130.106705 3597.196289 133.097107 8275.59375 133.309326 1921.15564 140.081863 9314.37207 141.065704 9617.711914 143.117966 2177.910645 152.143326 2401.001953 156.077927 2057.222168 156.112839 13865.705078 157.108688 38469.324219 158.09259 846072.875 159.077011 25876.408203 166.06131 4262.181641 167.154358 7819.334961 168.138092 17713.544922 169.169998 11424.115234 170.154099 53974.285156 175.119095 553172.6875 186.148773 2194.706299 195.149353 27559.574219 209.070663 4141.075195 210.161423 16609.220703 212.17543 3675.982178 213.13945 2306.373291 213.159973 169513.390625 214.143906 434491.9375 226.849548 2168.153564 227.081543 8016.783691 229.202728 2826.515625 231.170319 9303.978516 238.155228 8268.220703 239.138931 9018.616211 255.076447 33971.511719 255.181671 59697.785156 256.165619 383346.125 268.107574 2343.19458 269.110931 2430.865967 273.192139 2099750.0 285.134033 15375.576172 286.137238 3774.721436 END IONS BEGIN IONS TITLE=CCMSLIB00016340134 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C7:0 (delta mass:112.0887) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C17H24N2O/c1-2-3-4-5-10-17(20)18-12-11-14-13-19-16-9-7-6-8-15(14)16/h6-9,13,19H,2-5,10-12H2,1H3,(H,18,20) INCHIAUX=KZBBIEIJSXSFOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340134 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340134 SCANS=1729 75.022911 3984.557861 77.03878 3890.005127 91.054199 8244.751953 93.070213 5645.420898 95.08548 242625.28125 107.085953 3808.946045 111.080429 6689.182617 115.054131 16469.619141 117.056854 5112.757812 117.069847 53171.527344 118.065063 8541.550781 130.122589 93567.546875 132.080719 19002.5625 135.080322 7662.55957 143.07309 29404.058594 144.080643 7318859.5 145.064117 9306.939453 155.060257 6614.337891 156.138306 38079.269531 161.107224 588193.125 172.075531 14864.34375 200.106613 12650.163086 244.169098 8344.527344 256.169464 342416.90625 273.195984 392040.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016340135 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C8:0 (delta mass:126.1044) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C14H28N2O3/c1-2-3-4-5-6-10-13(17)16-12(14(18)19)9-7-8-11-15/h12H,2-11,15H2,1H3,(H,16,17)(H,18,19) INCHIAUX=GGCVGFFRMZLQBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340135 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340135 SCANS=1730 67.054527 2300.964355 69.070183 1702.308228 70.065453 9004.576172 71.427269 1147.061157 72.081039 2170.485596 72.41629 1121.131104 75.371834 1098.043701 84.044518 1343.668945 84.080894 208437.125 84.571968 917.336975 85.084229 5014.334473 86.060097 6599.59082 86.096519 13368.838867 87.044022 5742.524414 97.028511 1077.624634 98.060051 11340.125977 100.372459 1165.322388 107.085701 1172.610229 107.666687 1018.750732 109.101059 5078.58252 112.075554 2669.204102 114.055481 1499.414673 116.069824 1327.961914 126.054413 2158.493652 126.127907 4248.811523 128.070709 2504.262451 128.0811 1920.112549 128.143677 1266.744507 129.102097 4359.138184 130.086334 127902.117188 131.089417 5098.002441 133.032059 1741.321289 135.080856 7541.337402 139.122833 1522.447876 140.142578 1501.23938 144.138474 17613.650391 147.112869 13946.199219 156.076904 2182.856201 160.797791 1274.060669 164.892868 1090.862549 167.11795 4388.34082 168.102036 1215.007324 170.118576 1705.191528 174.087631 13485.18457 175.116653 1176.181885 181.982941 1147.154053 192.13768 9899.464844 210.185242 40210.980469 211.187592 2083.929688 213.123398 6678.425293 214.127823 1221.476196 220.133026 5905.973145 228.195602 7193.833008 236.925446 1114.220093 238.143951 5638.382812 255.206985 4356.520996 256.190796 10096.000977 264.132812 1172.69397 273.09079 1936.938965 273.123901 4959.009277 273.15625 10335.133789 273.21698 108020.875 274.164093 14240.745117 274.189148 1470.516113 274.221893 9243.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016340136 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C8:0 (delta mass:126.1047) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C14H28N2O3/c1-2-3-4-5-6-10-13(17)16-12(14(18)19)9-7-8-11-15/h12H,2-11,15H2,1H3,(H,16,17)(H,18,19) INCHIAUX=GGCVGFFRMZLQBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340136 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340136 SCANS=1731 56.050064 306074.0 56.869179 75795.65625 57.07045 8829581.0 67.054665 823552.1875 69.070328 150675.0625 70.065445 146053.4375 84.081001 53280352.0 85.064865 353051.0625 91.869293 87300.335938 99.320213 82698.398438 101.101311 160427.625 101.107468 1607235.5 102.091484 236265.640625 109.101334 1178665.125 111.09166 234615.015625 112.075844 1146164.25 126.127731 345514.84375 127.102386 111405.039062 127.111931 3900860.5 129.102402 55460856.0 130.086441 26989386.0 144.138336 660515.4375 147.113007 20735404.0 168.953629 78204.578125 210.185577 4510212.5 210.278183 81255.992188 227.212524 127656.3125 237.196609 2450818.75 255.181747 75644.398438 255.206955 3090653.5 256.19104 1933765.125 273.217682 31426450.0 274.893494 85150.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016340137 PEPMASS=274.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C8:0 (delta mass:126.1047) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C13H23NO5/c1-2-3-4-5-6-7-11(15)14-10(13(18)19)8-9-12(16)17/h10H,2-9H2,1H3,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=JCQLZKNHLVROBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340137 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340137 SCANS=1732 56.050083 52892.683594 56.50547 12072.020508 57.070427 2362971.5 59.04958 19008.267578 63.807007 16916.490234 67.054695 154614.046875 72.897125 14015.270508 73.800819 13280.307617 74.814346 15987.22168 83.085625 19367.099609 83.401886 14168.232422 84.044594 3213677.0 85.028641 25456.9375 102.055099 2528834.75 105.033356 15752.841797 109.101349 278404.90625 127.1119 1129702.375 130.050049 7838484.5 131.034393 28910.267578 148.060593 7520090.5 228.159576 63480.296875 238.363419 15471.664062 256.153931 98640.710938 274.165283 206160.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016340138 PEPMASS=274.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C8:0 (delta mass:126.1048) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C13H23NO5/c1-2-3-4-5-6-7-11(15)14-10(13(18)19)8-9-12(16)17/h10H,2-9H2,1H3,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=JCQLZKNHLVROBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340138 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340138 SCANS=1733 75.044632 4284.751953 79.054756 10859.401367 81.070541 22006.677734 83.049576 14664.348633 83.086021 11880.453125 84.044914 114369.570312 84.26445 972.319946 85.028717 2638.601074 85.048172 5306.135742 85.065414 8993.49707 85.101791 1426.331421 86.068619 1228.808105 87.044571 6215.654785 89.06015 1182.740479 91.054611 11513.768555 93.070366 23546.283203 94.073433 2077.001221 95.049553 18234.203125 95.08596 36237.949219 95.860435 1251.657349 96.088753 1153.755859 97.065193 12200.359375 97.101578 10076.015625 99.044472 16787.298828 99.080742 9834.293945 101.060303 9020.542969 102.055305 93762.828125 103.058601 2313.744629 105.070091 16852.148438 107.049118 6066.79541 107.0858 26599.720703 109.065094 24193.726562 109.101395 35007.398438 110.104836 4588.549316 111.044189 5666.956055 111.080574 14285.057617 111.117409 1298.250488 113.05999 10778.657227 113.096443 5410.533203 115.039421 2517.084229 115.075424 2122.802246 117.06974 4726.711426 119.085823 22546.751953 120.088699 1690.474976 121.064735 7938.181152 121.101433 15574.4375 123.04438 2090.000732 123.080627 15359.268555 123.116745 6373.133789 125.059525 5246.567383 125.096252 23711.458984 126.769997 1176.756348 127.0755 7884.382812 127.111786 42801.113281 128.115112 2492.636719 129.055023 2192.078613 129.069138 1104.736328 129.090912 11481.265625 130.049911 333552.5625 131.053452 22311.142578 131.085617 14858.875 132.089127 1517.970703 133.064728 1961.258667 133.101242 25052.388672 134.10527 1321.754761 135.080353 15112.542969 135.116837 9629.442383 136.084778 1170.585205 136.12027 1102.892212 137.059647 2143.738037 137.095963 9698.769531 137.132095 2345.889893 139.074982 6236.193359 139.111816 2121.450439 141.054977 1284.255005 141.090866 2337.394531 143.085236 4803.398926 143.106415 6116.58252 145.101303 15867.06543 146.103958 1561.086304 147.079819 8667.077148 147.116699 20411.322266 148.060333 311148.9375 148.119949 1876.232422 149.064087 18985.580078 149.096069 15414.793945 149.132034 2444.091309 150.064102 1876.560059 150.100555 1332.552368 151.038742 5108.31543 151.075165 5189.537598 151.111481 6253.571289 153.09082 8953.431641 153.126923 1835.947754 155.106003 1855.2146 157.088959 1443.455688 157.100708 9662.510742 159.079819 5574.473145 159.091782 1938.13562 159.116852 11572.570312 161.095901 8669.508789 161.132019 6371.947754 163.075607 1243.129639 163.111557 7004.620117 165.090622 7613.992188 165.127213 5953.90332 167.069809 1336.192749 167.106491 10356.117188 168.137878 1742.239868 169.087143 1414.386841 169.100937 6266.807129 171.116119 10512.672852 173.095932 7242.26709 173.132233 8257.887695 175.039413 2192.122803 175.111725 10121.206055 175.147781 9425.989258 176.046677 39214.796875 176.091461 1279.020874 176.117004 1121.835693 177.05162 4648.585449 177.091187 1689.146973 177.127426 6922.432617 177.163376 2296.905029 179.106903 4252.806641 181.037567 1096.076294 183.101196 1768.014893 183.11618 2378.010742 184.168991 1203.972168 185.132568 2550.20166 187.027695 1748.178467 187.111267 5627.456055 187.147949 4895.275391 189.090866 1238.660278 189.127151 35142.898438 190.130646 1489.035767 190.15918 1493.236816 191.105408 1954.20874 191.142868 1779.253418 193.086288 2193.689209 193.122375 6039.736816 193.158493 7274.647461 195.137527 1789.787109 196.070969 1203.753418 197.097427 1053.426147 197.11644 4254.782715 197.13237 6577.223145 199.111465 2196.73584 199.148209 5691.227051 201.104141 3165.325439 201.127121 5999.455566 203.141113 2209.456055 205.122284 1775.598999 209.117264 1132.906006 209.15387 1462.675903 210.155212 1282.47998 211.131424 7869.864746 211.150604 1426.186035 211.169235 4734.735352 213.128601 1420.266357 214.143463 6561.585449 215.106659 1298.636475 215.142914 5080.756348 215.179138 2594.945068 217.121994 5110.499512 217.158676 9410.485352 221.153534 1801.062256 223.132721 1659.716553 225.147964 1315.626221 228.101685 6205.24707 228.159485 2145.74292 228.195541 4846.092285 229.075562 1868.38147 229.159027 1646.466919 229.177902 1721.935791 229.197861 1498.319214 230.11586 1680.418213 233.116852 1810.542725 233.190216 1508.749512 239.180511 2175.828613 241.142426 6368.056152 243.066269 1425.950806 247.083633 7118.893555 247.132187 2193.249268 256.154297 2326.816162 257.114349 3875.5 257.137207 9185.77832 257.157257 4341.664551 257.189575 14692.205078 258.140625 2112.64917 273.183472 4295.348633 273.258453 1670.521606 274.108917 1786.651733 274.165527 8581.457031 274.236877 2116.583252 275.126556 40684.289062 275.163544 29683.587891 275.199829 47874.484375 275.268951 1342.662598 276.127258 7077.234375 276.165375 7267.047852 276.199066 8813.53418 END IONS BEGIN IONS TITLE=CCMSLIB00016340139 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C10:0 (delta mass:154.1352) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27NO4/c1-3-4-5-6-7-8-9-10-12(17)15-13(11(2)16)14(18)19/h11,13,16H,3-10H2,1-2H3,(H,15,17)(H,18,19)/t11-,13+/m1/s1 INCHIAUX=UOLTXYFSJKYBBV-YPMHNXCESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340139 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340139 SCANS=1734 55.01815 3769.731689 55.054543 14678.942383 55.056816 1009.722229 55.107883 775.486938 55.291981 693.935364 55.467865 779.770142 56.049786 20999.953125 57.033806 4811.833496 57.070156 30351.945312 58.065449 1570.631958 58.073486 1623.63916 59.049683 977.45929 60.04467 6306.470215 61.039867 20564.896484 62.060318 1435.76709 67.054321 35947.582031 68.057518 722.554016 69.033638 6365.087891 69.069969 28013.65625 70.065193 7316.117188 70.073341 1513.818481 70.868866 1379.295044 71.049271 8692.4375 71.085571 32371.458984 72.044441 3231.367188 72.080902 3491.048096 72.088913 1449.235352 74.06002 69873.101562 76.039291 8404.264648 78.043449 1676.98645 79.054253 11717.386719 81.033371 1167.103516 81.069885 47465.023438 82.073196 4386.404297 83.048988 6750.621582 83.085503 22583.6875 83.09008 753.441895 84.044449 3233.555176 84.088707 1653.701782 85.028389 1727.277588 85.039703 3009.125977 85.064766 15193.545898 85.101135 17684.28125 86.059898 3834.542969 86.096474 1372.928101 86.10463 1462.926025 87.044006 3476.51123 88.039185 2992.715576 88.075676 16160.686523 89.05938 1195.976562 91.054161 10483.208008 93.069847 22940.646484 94.072929 892.496582 95.048958 7775.859375 95.08548 55611.398438 96.088806 7589.592773 97.039764 4920.571777 97.064804 12364.803711 97.101219 15578.052734 98.060013 4402.634277 98.104614 1363.504517 99.044067 7168.108887 99.080231 8279.43457 100.075729 1285.779785 101.023186 1128.728394 101.034592 3584.871582 101.059715 9219.356445 102.054977 87260.984375 102.091408 3517.963135 103.058357 1117.309082 104.070274 1060.674805 105.069778 19096.386719 106.049896 7659.27832 106.086235 16259.912109 107.048698 3200.952637 107.085449 21648.337891 109.064621 9444.991211 109.101189 31317.689453 110.097038 781.895752 110.104622 3770.777344 111.043915 7093.038086 111.080406 9015.851562 111.116661 5245.734863 112.075729 1259.288086 113.059692 15657.339844 113.095985 4733.203613 115.050659 871.08429 115.075348 1019.18512 116.033997 4323.194824 117.054466 1342.891846 117.070145 6459.391602 119.085457 20109.808594 120.065475 234795.3125 121.028175 1042.689697 121.064713 5696.465332 121.101158 19585.935547 122.104385 1171.264648 123.080444 9313.254883 123.116631 6497.796387 125.059837 4691.825195 125.096329 7422.941406 127.075569 1616.708008 127.102791 708.921143 127.111832 5364.383789 129.054657 5708.991211 129.069504 1577.792847 129.090622 977.4198 130.049973 910.421875 130.086578 1262.518433 131.07077 8383.496094 131.08548 15967.833008 131.38205 750.953918 133.064529 3234.67334 133.101242 23915.292969 134.081039 1041.928589 135.080551 10706.789062 135.116638 12750.170898 136.120407 1753.076172 137.059814 1940.544678 137.096405 6866.453613 137.13237 10274.507812 138.13591 3020.619629 139.075211 1438.094482 139.111557 1345.871094 139.13855 978.715576 140.1073 1389.788818 141.091492 2878.863525 141.127396 1448.454712 143.085648 5777.242676 143.107208 1059.656128 145.064697 930.038147 145.101151 17683.5625 146.104721 752.021667 147.065109 1591.796997 147.080322 4593.951172 147.116898 21767.925781 148.860001 928.294678 149.059723 1234.295044 149.096054 15122.87207 149.132401 4973.069824 151.075272 3193.046143 151.111771 6031.40625 151.147858 5894.029785 153.090698 3604.815186 153.126816 3471.996338 155.085739 3340.274902 155.106232 1389.897095 155.143021 12659.860352 156.146271 1427.357788 157.101639 8211.931641 157.149521 744.499695 158.105209 903.714661 159.080139 5052.217285 159.116638 17565.076172 161.095856 9125.338867 161.132126 8462.603516 163.075027 1477.508789 163.111374 8373.706055 163.147842 4656.551758 165.091049 3037.190918 165.127106 3613.507812 166.878937 750.507935 167.1073 1672.784424 168.138245 1060.546143 168.174683 3537.193848 169.087173 892.556091 169.101074 5211.86084 169.144104 798.978638 169.158508 5518.973145 170.190094 21266.675781 171.116379 7357.944824 171.193802 3933.675049 173.096283 5843.251953 173.117188 4175.114746 173.132568 8843.782227 175.111862 6109.699707 175.147827 5057.921875 177.090759 4203.326172 177.127243 8087.286621 177.163971 3219.911133 178.166489 1304.410034 179.106552 4928.536621 180.110641 895.061768 181.122253 1021.681213 182.153061 993.350891 183.116882 3538.863281 183.174469 1329.544678 184.206146 6309.375488 185.132339 4015.059082 186.185394 5301.581055 187.11174 6809.160156 187.148514 4623.698242 189.091034 1314.179321 189.127396 5391.505859 191.106537 8382.641602 191.142792 3596.079346 191.17894 1483.858887 193.121796 1526.984375 193.158417 1173.305786 194.15358 1107.953735 194.190353 8520.686523 195.17453 21402.470703 195.191742 1772.940186 196.177368 5335.920898 197.132477 7331.189941 198.184433 919.552917 199.111969 3069.604736 199.147797 1762.625732 201.089874 872.122253 201.127045 2002.368164 201.164307 3766.826416 203.106018 1198.195801 203.143448 1319.652588 203.179825 1884.080078 205.121841 1597.009155 210.18486 1895.161743 211.147141 4240.583496 211.166382 1065.496704 212.165878 1604.667603 212.200531 18421.302734 213.163452 4473.834961 213.183655 1671.934448 213.202881 4639.458496 215.105911 958.786011 215.14389 8426.613281 215.179367 5169.545898 217.123245 1146.429199 221.133484 1425.836426 221.153702 3879.850586 223.180038 1027.210205 225.197189 1633.397217 226.179749 3779.528564 227.179443 7246.472656 227.22049 1320.377075 228.115051 3018.187012 228.160156 1606.60022 228.195572 3747.559814 229.122955 1169.526733 229.159027 4792.448242 229.194962 5890.928223 230.246994 1194.025146 231.174911 1398.134766 232.177292 1761.624146 233.115662 3419.322998 233.153412 2882.51416 233.190613 3651.447021 237.160278 4913.253418 237.197189 18200.982422 238.197479 3151.974609 238.218246 10009.304688 239.142014 2272.032471 239.161407 1570.272583 239.180222 4416.119629 241.235565 12336.371094 242.238403 82054.820312 243.24176 8688.99707 245.188812 1233.361816 247.170029 1856.576294 247.20488 2000.901733 255.173477 8005.697754 255.209198 23162.908203 256.192047 7887.716309 256.213074 3679.724121 256.259735 18299.724609 257.115814 982.142456 257.151855 9783.936523 257.171143 2276.288574 257.189911 10027.400391 273.18576 25811.482422 273.217316 104540.351562 273.280518 36589.945312 274.146027 3332.939941 274.190277 13512.000977 274.220459 33909.949219 274.273926 328306.0 275.164764 33123.179688 275.200562 120523.984375 275.276886 24831.613281 END IONS BEGIN IONS TITLE=CCMSLIB00016340140 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C10:0 (delta mass:154.1359) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27NO4/c1-3-4-5-6-7-8-9-10-12(17)15-13(11(2)16)14(18)19/h11,13,16H,3-10H2,1-2H3,(H,15,17)(H,18,19)/t11-,13+/m1/s1 INCHIAUX=UOLTXYFSJKYBBV-YPMHNXCESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340140 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340140 SCANS=1735 50.087692 4733.428223 55.054768 8123.572266 56.050037 349738.28125 57.034092 17817.556641 57.070438 190471.46875 57.073254 12485.78418 57.337799 6247.289062 67.054588 35130.371094 69.07029 19639.746094 69.453133 4836.53418 71.085907 288970.84375 74.06041 1208604.75 81.07019 123529.679688 82.025116 5283.112305 83.086067 6150.720215 84.044685 38125.972656 85.101349 146497.578125 95.085678 160996.703125 97.101021 6899.197266 102.05513 1337621.625 104.049576 5889.592285 104.313385 4984.374512 105.033615 55376.464844 109.453766 6105.310547 120.065712 2958979.25 137.132706 27555.794922 153.127869 7498.410645 155.143265 159566.09375 210.185272 21415.732422 228.195892 28024.658203 234.556305 5695.305176 256.191345 80476.3125 274.142273 5576.266113 274.202179 36346.710938 274.275818 10203.717773 END IONS BEGIN IONS TITLE=CCMSLIB00016340141 PEPMASS=274.202 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C11:0 (delta mass:168.152) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C14H27NO4/c1-2-3-4-5-6-7-8-9-10-13(17)15-12(11-16)14(18)19/h12,16H,2-11H2,1H3,(H,15,17)(H,18,19) INCHIAUX=CHFXKRRFDSSCEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340141 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340141 SCANS=1736 51.638706 1477.394043 55.055134 7782.40625 55.628574 1656.798706 57.070812 16668.521484 58.194748 1676.202393 59.875256 1799.454468 60.045319 138590.359375 62.646133 1923.508057 67.055061 3788.091064 67.132927 1734.294678 67.267296 1834.60144 69.07074 22302.146484 70.759964 2044.480469 71.086426 9513.99707 72.401894 1571.952881 76.254524 1853.349487 81.070679 36541.503906 82.157631 1788.528564 83.086266 19727.714844 85.101982 10943.491211 86.6493 1756.900024 88.040062 62514.128906 88.076447 4356.446777 95.086235 108344.148438 106.050514 555286.25 106.086884 2167.463867 109.101822 23251.441406 128.768616 2400.509521 132.280823 1999.348022 145.047852 2020.483276 151.148666 18204.837891 171.000977 2187.287354 176.908737 1951.918579 191.033447 1991.777954 219.057922 2401.924805 226.278854 1962.385986 243.299454 2032.961914 256.190918 11906.142578 256.264709 3056.60498 274.202026 13120.605469 274.274658 126410.734375 274.290009 4709.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016340142 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C10:1 (delta mass:152.1197) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C18H27NO/c1-2-3-4-5-6-7-11-14-18(20)19-16-15-17-12-9-8-10-13-17/h8-14H,2-7,15-16H2,1H3,(H,19,20) INCHIAUX=FCIPJOIXUBQWOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340142 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340142 SCANS=1737 55.018345 21688.785156 55.054688 5827.513184 57.033859 1609.112793 57.070255 5283.61084 60.85004 1038.587158 67.033577 909.809631 67.054466 4916.104004 69.070183 46289.585938 70.065262 3889.765137 71.049286 2736.092773 71.085747 2577.449463 73.5056 931.73584 75.886185 1294.240601 79.054344 6725.211914 81.069954 4557.387695 83.012611 1260.554199 83.049156 2794.098145 83.085632 22918.857422 85.064644 1493.67981 85.101295 1619.60376 88.075775 2015.676636 89.042023 9373.131836 89.982849 1006.53009 91.054161 1898.729126 93.069839 12018.933594 94.065063 2694.609619 95.085449 5001.067871 97.064728 7057.411133 103.053864 1252.146484 105.069847 66638.890625 106.068321 9284.615234 106.085899 1470.01355 107.079102 1058.581787 107.085617 7382.282715 108.08049 2233.811035 109.10128 2798.766113 111.080147 2775.209717 111.4897 1295.239258 117.069626 1954.807007 118.073296 2027.980103 120.088913 1811.695068 121.101181 1491.421387 122.096375 18370.919922 129.069 1489.664185 131.08551 2206.660645 132.088455 2364.556641 133.100372 1692.354614 135.116547 6350.879883 143.085281 1408.170654 143.435226 1185.128296 144.088425 1873.069824 145.100906 2117.459229 148.120667 1333.983398 153.127411 68941.53125 154.130646 1200.200317 159.116577 2343.883057 160.120682 1510.008301 163.147949 1565.762207 170.15448 1384.127686 172.119644 1826.847168 186.135666 2368.299316 190.166397 1878.6875 192.174698 38871.003906 192.966705 1119.970215 200.116272 1365.462769 200.151047 1718.923462 210.136032 1637.452515 226.216629 10572.428711 228.147339 1398.131714 242.342468 1058.879028 256.214447 2135.4021 256.262054 1960.570557 273.665192 1256.154541 274.186737 7825.361328 274.216461 82447.335938 274.249054 5116.470215 274.277313 20496.826172 END IONS BEGIN IONS TITLE=CCMSLIB00016340143 PEPMASS=275.138 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C4:0 (delta mass:70.0409) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H18N2O3/c1-2-5-14(18)17-13(15(19)20)8-10-9-16-12-7-4-3-6-11(10)12/h3-4,6-7,9,13,16H,2,5,8H2,1H3,(H,17,18)(H,19,20) INCHIAUX=WWXDRBYADDOKQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340143 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340143 SCANS=1738 55.054749 1655.709473 56.049931 2332.40918 56.356628 1771.445801 56.965431 8677.191406 58.065681 1587.030762 60.044933 10594.976562 68.049652 1904.834229 69.070114 2776.32666 70.065437 67780.179688 70.149673 1168.859131 71.049652 2887.669189 71.068848 1524.440552 72.044678 1722.825684 72.081093 24624.001953 72.330978 1318.376221 73.028679 2075.85791 74.023933 32005.392578 74.060501 6719.631836 79.05439 2754.074219 81.069946 3303.888428 82.0653 11574.655273 83.049271 3506.914062 84.044472 13633.689453 84.080833 23807.460938 84.95977 27436.544922 85.065132 8886.203125 86.060387 3286.547607 86.096451 20705.464844 88.039406 5725.349121 88.07579 7942.436523 90.055038 2201.344971 91.054352 7832.941406 93.069923 12026.366211 95.049652 1297.801758 96.044197 5545.58252 96.080887 1620.352051 97.028488 2093.453857 97.06514 2085.477539 98.060036 42648.894531 99.044365 3221.953857 99.055138 19154.259766 100.075653 5755.372559 101.059898 1653.567261 102.055008 2320.965332 102.969948 3400.23584 103.054405 7919.582031 109.076462 1725.584106 110.071526 2118.321533 111.04406 2885.29126 111.09198 1956.627808 112.038879 1260.377197 112.086998 6341.826172 113.023354 11387.31543 114.054642 1965.158813 114.066574 2189.180664 114.091393 30930.289062 115.053902 1919.510376 115.087036 2723.637451 115.094597 24102.701172 116.070473 15907.754883 116.986191 2545.713379 118.065071 64500.65625 120.064041 1206.115845 120.080902 20277.416016 120.980904 1936.032227 121.064789 216229.1875 122.068344 8760.522461 124.076004 6360.983398 126.054794 6692.050293 127.038757 2963.713867 128.070572 18315.699219 128.106995 2691.052734 129.054871 2046.245972 129.07019 1706.091187 129.093338 1368.471558 129.102371 14154.526367 130.06517 78430.03125 130.086349 7327.889648 130.251785 1441.861816 131.069092 2148.493896 132.08078 174957.953125 133.084503 6343.392578 134.996155 1555.576904 136.075989 7043.643555 138.055313 16870.367188 138.065399 2407.96582 139.057892 1449.640503 140.070587 5563.539551 142.06488 8173.714844 142.086899 9859.822266 143.072327 3043.19873 144.045624 3000.838135 144.065704 51534.089844 144.080872 93731.65625 144.10202 7037.13623 145.083801 6505.633301 146.060074 329534.40625 147.063751 11014.005859 149.012695 5587.684082 154.065399 1755.084961 155.081543 252564.125 156.080826 48391.4375 156.101974 3465.065186 156.446411 1435.480103 157.085388 2636.584473 157.109268 1566.734985 158.060669 1544.276611 158.083618 32284.486328 158.095779 6237.65332 158.117722 7607.533203 159.091766 448108.21875 160.075592 2266.263672 160.095398 21492.662109 161.064606 9504.478516 161.958557 2088.715332 162.076935 1685.264771 166.085312 1501.049438 168.080688 33065.632812 168.102219 2081.216553 170.060013 31562.558594 170.082672 10116.472656 170.095627 4077.209229 171.032761 2021.623779 172.097656 2116.000732 174.111908 9885.34668 175.028137 2279.122314 175.119247 12176.902344 175.143845 3461.993164 176.091949 7987.733887 182.06044 2399.987549 183.091995 5935.20459 184.063171 7574.931641 184.075714 205053.203125 185.044876 3327.317139 185.079514 10575.007812 185.106964 16940.511719 186.076874 3258.898438 186.111099 6258.750488 186.124298 5778.40332 187.02742 1726.983887 187.086136 8600.425781 188.070602 765377.4375 189.043518 6767.321777 189.073746 33392.929688 191.206223 1449.243774 194.059586 6365.594238 196.076111 2513.639893 198.054886 15082.171875 201.006668 5768.740234 201.043625 1799.558472 201.122772 1846.896484 202.086227 455557.5 203.089523 26918.636719 205.077728 3228.795166 205.097229 101623.289062 209.987137 1969.131958 211.122864 10673.515625 212.07077 14544.035156 212.088791 2568.886475 214.08667 3235.420654 216.040253 5974.161621 216.123245 6083.692383 217.0383 2289.820557 222.943329 1639.392822 229.098099 21371.246094 229.133621 46413.175781 230.130966 7940.014648 231.113251 12462.412109 232.928894 1502.120117 234.951172 24680.023438 235.049484 1978.820923 240.065613 32133.003906 256.107422 2737.737549 257.033569 2476.542725 257.091125 2331.399658 257.127991 25798.162109 257.156464 4347.874512 257.967712 2367.426758 258.075592 39733.160156 259.107513 5498.178711 274.12381 1787.277588 274.161224 3555.46582 274.187012 38569.800781 274.213867 4285.944824 275.106201 26723.359375 275.138824 400150.375 276.080444 5290.670898 276.140015 37848.660156 281.908295 1565.584839 END IONS BEGIN IONS TITLE=CCMSLIB00016340144 PEPMASS=275.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C4:0 (delta mass:70.0423) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H18N2O3/c1-2-5-14(18)17-13(15(19)20)8-10-9-16-12-7-4-3-6-11(10)12/h3-4,6-7,9,13,16H,2,5,8H2,1H3,(H,17,18)(H,19,20) INCHIAUX=WWXDRBYADDOKQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340144 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340144 SCANS=1739 55.018738 2626.58252 55.055233 22921.199219 57.034512 6035.956055 57.07085 14132.864258 59.050232 3941.792725 59.312057 2372.535645 61.04097 2973.640869 62.93956 2500.241455 67.055092 29690.544922 69.034508 5826.351074 69.070747 35727.195312 71.050079 201390.453125 71.086395 13142.246094 73.858116 2199.403076 74.096474 2711.73584 75.244896 2205.416016 76.040154 11924.488281 79.054939 33198.097656 81.070847 55035.128906 83.050079 33431.484375 83.086578 25778.193359 84.081024 2522.666504 85.029114 11002.811523 85.065727 23240.453125 85.10202 4074.383789 86.097252 67992.835938 87.100616 20415.890625 88.039925 19725.150391 88.076439 13909.771484 91.042603 3102.929932 91.054962 40820.757812 93.070641 70937.125 95.05011 11201.200195 95.086311 74345.1875 97.065605 46811.066406 97.101959 17154.496094 98.068756 4175.125977 99.044632 37560.929688 99.081314 25067.21875 101.060387 12182.608398 105.034042 4135.977539 105.070595 62911.261719 107.049736 4015.30957 107.086334 47965.90625 108.089333 2953.341064 109.065521 27743.072266 109.101814 47833.671875 110.104698 3349.077881 111.044792 26838.189453 111.081306 22919.671875 111.117798 3146.375732 113.059914 6724.538086 113.096748 5311.705078 115.055038 12259.224609 115.07589 19625.322266 117.057404 5781.382812 117.070641 27779.738281 118.065636 44107.253906 119.086044 98583.265625 121.065125 6438.092285 121.101761 59784.136719 123.044975 4473.938965 123.081093 64089.425781 123.117767 20685.050781 124.084465 3482.200928 125.060165 24749.011719 125.096596 17279.083984 127.076035 5933.521973 129.05545 6061.242676 129.070267 12206.350586 129.09201 3301.974121 130.065659 432332.0625 131.06929 5487.861816 131.085648 27687.664062 132.081238 124135.226562 132.091507 4102.833984 132.1026 5794.077148 133.065125 3704.928223 133.101578 76170.890625 135.044418 3503.8125 135.080978 12976.546875 135.117233 35146.3125 136.12085 4813.601562 137.060196 6699.996582 137.096878 43738.253906 137.133316 4635.240723 139.075729 11997.186523 141.091797 4612.23877 142.065567 12032.435547 143.073318 12233.00293 143.086182 12312.179688 144.081177 68229.453125 145.101868 34472.152344 146.060562 452191.09375 147.06395 4100.493652 147.080261 10661.761719 147.11734 73920.679688 149.096405 14424.910156 149.132797 12163.594727 151.039581 3630.361572 151.076218 4381.820312 151.112595 20154.591797 151.148331 4319.372559 153.091522 6324.077148 155.08606 3615.233398 155.107391 4691.380859 157.088684 6929.68457 157.102005 21299.025391 158.082977 4489.744629 159.04245 21918.435547 159.092178 2288747.75 159.149521 20803.742188 160.076843 25048.197266 160.095917 41715.804688 161.096558 18134.210938 161.132919 44156.277344 163.039307 16391.886719 163.112045 12126.463867 163.148788 4224.942383 165.091217 6337.371094 165.128479 4511.048828 167.108261 3327.618164 169.075394 24688.119141 169.101898 6315.174805 170.060501 143683.171875 171.117218 11413.032227 173.096481 4792.494629 173.133026 17637.494141 175.112015 21776.462891 175.148834 75490.359375 177.128998 5918.320312 179.106842 6670.450684 179.143311 4339.80127 181.122986 5662.68457 182.097504 4106.112793 182.126938 3867.862549 183.100128 27075.71875 183.117767 12983.540039 184.112869 9799.305664 185.097107 3013.455322 185.133026 44617.183594 187.087509 211926.9375 187.113434 11062.950195 187.147705 9448.611328 188.071198 4920370.5 188.144928 38560.914062 189.074799 110337.726562 191.034302 14328.383789 191.10672 4285.524414 191.143295 3606.278076 193.04451 3010.755371 193.123199 5960.175781 193.159653 30615.160156 197.116776 3484.343994 197.134018 9873.830078 201.128601 4268.800293 202.087616 5802.992676 203.143845 81819.132812 203.18045 17251.958984 205.097977 670242.0625 206.101318 20477.308594 210.090378 3535.523926 210.149338 16774.964844 211.091736 10829.584961 211.125153 34390.035156 211.151886 21924.347656 212.108139 39130.226562 215.070236 10413.133789 215.107254 3362.516602 215.142929 4037.231934 215.178482 4986.743652 220.144638 2787.706787 221.154221 192112.78125 223.17038 5600.01709 228.102173 4429.201172 228.158081 3524.914062 229.106003 17856.046875 229.134399 513311.6875 229.157593 17744.669922 230.137085 14694.53125 239.119141 27014.617188 239.140762 3665.570557 239.164337 16260.022461 247.097595 3740.127686 257.081879 15263.758789 257.130951 26918.824219 257.172394 7580.168945 257.192261 13257.520508 258.087158 3875.043945 258.112244 19497.082031 275.131805 14547.417969 275.168274 9659.28418 275.201599 99001.375 END IONS BEGIN IONS TITLE=CCMSLIB00016340145 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C8:0 (delta mass:126.1045) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) INCHIAUX=QZNATRWVQKQCCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340145 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340145 SCANS=1740 55.326893 10289.516602 56.050026 1907413.375 57.070419 2400465.25 59.04969 13153.625977 61.011093 500076.4375 63.347229 12546.577148 67.054588 149998.140625 68.002769 9591.922852 69.682091 9134.694336 69.848862 9756.294922 71.085823 20699.878906 74.024094 26566.650391 74.060349 104612.515625 76.064354 11731.058594 76.367508 13096.265625 81.070335 14972.064453 83.085823 29200.789062 83.380798 9619.515625 84.044594 12693.209961 85.028633 22390.330078 86.334572 11021.143555 87.026474 63743.828125 102.055099 441694.5625 103.05838 22762.527344 104.05294 7507299.0 105.07058 12513.652344 109.094162 17214.265625 109.101349 296577.90625 120.065636 61465.582031 121.069305 43383.960938 122.069656 54310.015625 127.111855 947004.375 133.031876 3552249.25 150.058517 9637065.0 152.143616 62789.671875 172.112488 17560.052734 182.154114 503249.1875 228.159729 1832256.75 230.157791 188289.3125 234.99086 23800.488281 258.152985 48401.039062 276.066437 60463.507812 276.162231 112589.03125 276.203278 26991.724609 END IONS BEGIN IONS TITLE=CCMSLIB00016340146 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C6:1 (delta mass:96.0568) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H19NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h4-9,13,17H,2-3,10H2,1H3,(H,16,18)(H,19,20) INCHIAUX=HHKHOXIDVUPWLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340146 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340146 SCANS=1741 55.018444 1145.561157 55.054668 1656.479004 56.965195 1773.176636 58.065594 24788.148438 59.049614 5174.13623 61.011086 1074.841309 62.060432 6628.980469 66.103874 1090.7854 67.054504 11907.445312 68.058098 1264.080933 68.400131 1121.299194 69.033691 12568.71875 69.070198 60176.238281 70.06543 5902.671387 70.073555 1569.722656 71.049568 4738.874023 71.08577 1577.155884 72.081009 6186.156738 73.028557 1737.473633 73.064995 1310.24646 74.023926 1283.632935 74.060036 1829.020508 75.026726 1274.498291 79.054352 1817.249878 81.069962 2159.715088 83.049286 2035.478882 83.085815 1690.914307 84.044434 5159.936035 84.080765 24376.748047 84.439041 1036.799561 85.064835 9449.431641 86.096497 13400.611328 87.044037 7586.035645 88.039101 1206.339722 91.054138 9684.28418 93.069748 2127.157715 95.049011 6289.163574 95.085426 4720.660645 96.080315 1347.321411 97.064766 12970.475586 99.044044 1980.392578 99.080421 1704.729614 101.059608 7738.831543 102.055176 2110.72876 102.091095 1993.835815 103.054298 7862.407715 103.111069 1046.283691 105.033455 2386.655762 105.069847 2362.980713 107.049126 15985.759766 107.085541 2004.324097 109.101242 1328.523193 113.059578 2610.802734 114.055351 1994.515747 116.070335 1603.485718 119.049095 12809.548828 119.069901 1691.144531 119.085762 1971.358521 120.057343 2338.320801 120.080788 23518.947266 121.064758 14196.582031 121.100731 1441.079956 123.043983 15893.695312 123.080788 1577.223511 124.075691 31853.386719 125.095284 1659.404175 126.091141 19337.070312 130.050034 1386.890503 130.065048 2495.289795 130.086273 19143.585938 131.049103 60926.722656 132.052841 2616.35498 133.101089 4992.561035 136.075699 148906.8125 137.079132 5885.522949 138.091095 7762.445312 145.101227 1634.417969 147.044052 16547.388672 147.081024 1263.962524 148.076294 1766.238892 149.096069 1343.677856 149.132126 1598.640381 158.447021 1098.666626 159.116806 1512.895142 162.054916 11073.621094 165.054642 97130.484375 166.058578 4558.800293 166.087021 11804.136719 173.095413 4476.211426 173.132294 2414.091309 176.083496 2102.610352 182.081131 126892.679688 183.088394 8254.276367 186.091522 2063.81958 193.097122 1695.573242 197.11676 1344.949463 198.906921 1295.515381 200.070435 1873.958984 208.061096 2344.266357 217.085541 4314.545898 231.113968 2051.666748 232.070999 1449.770142 232.131683 13451.918945 232.169662 1487.720459 260.128326 2865.883545 260.201141 5605.866699 277.101654 1998.227905 277.149567 1265.625732 277.18866 2010.589478 278.114807 6673.312012 278.141449 10908.24707 278.176086 2745.816162 278.210388 8166.055176 279.078125 2060.113525 279.120392 2348.982178 279.154419 1856.09082 END IONS BEGIN IONS TITLE=CCMSLIB00016340147 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C7:0 (delta mass:112.0887) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H23NO3/c1-2-3-4-8-11-15(18)17-14(16(19)20)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,17,18)(H,19,20) INCHIAUX=QDKWCSMAZVQAQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340147 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340147 SCANS=1742 70.073669 1463.202515 71.013397 9478.183594 71.049812 1945.796143 71.085823 1251.62085 72.081238 1165.131958 74.097015 3874.240234 77.03907 1556.354126 77.987053 1019.267822 79.054703 9150.790039 80.050102 1206.599487 81.034012 2113.791016 81.070427 54647.089844 82.073662 3320.899414 82.564796 1117.343018 83.049431 1374.210083 83.086136 1411.292603 86.096733 3580.496094 87.045067 1280.807373 87.080948 2433.134766 88.112656 1198.979248 90.846764 1403.248901 91.05468 58278.414062 92.057938 2006.493896 93.070259 19759.248047 94.073624 1623.882446 95.049568 7244.73584 95.085938 48738.589844 96.088982 3062.955566 97.028702 6652.444824 97.101303 3020.081299 98.060249 1223.878418 98.10453 1872.569702 99.008057 84497.65625 101.060127 4924.185547 102.055527 1681.193115 103.047737 2904.036865 103.054581 57424.546875 105.070305 14328.929688 106.073784 1410.121094 106.750313 1644.599609 107.049438 19950.677734 107.086006 5805.514648 109.047401 1603.516357 109.064949 1864.034668 109.094994 1799.018433 109.101677 24333.931641 110.060066 4022.187744 110.104385 1479.684814 111.044296 2793.46875 115.03891 3933.115723 117.069817 2468.881592 118.065269 5868.942383 118.072998 1650.820679 119.049423 53754.390625 119.085854 1518.100586 120.080956 2021626.0 121.028542 27727.474609 121.064911 3484.298096 121.101372 8074.150879 122.060051 1867.739014 122.068001 1733.829102 122.104469 2002.046265 123.044228 11012.362305 123.116959 2021.916992 124.03981 1704.557007 129.054611 39830.953125 130.064758 3398.323975 130.073486 1510.186768 131.049164 34094.523438 132.044708 2672.996338 132.080292 1916.171387 132.089523 2288.48584 133.991104 1384.293457 134.10434 1596.832031 135.067825 10171.470703 135.116653 11358.442383 136.075684 437427.6875 137.060257 3102.999023 140.034409 14354.710938 141.037598 19385.431641 142.039047 17838.449219 143.072739 2002.873169 145.06459 1637.74707 146.059418 9592.708008 146.10495 2741.962402 147.043503 3050.806641 148.075623 4065.410889 149.05957 21070.642578 149.070633 2268.436035 149.133316 1511.499146 150.063568 3406.797363 151.039108 2457.515869 151.111206 1311.752808 154.04985 5278.23584 155.053146 5504.521484 156.054916 6438.34375 157.102142 1698.800049 158.096893 4531.591309 161.060425 2071.237793 162.054794 2187.574463 164.016891 2441.615234 164.033463 1298.081543 165.054459 2819.200928 166.086212 431828.375 168.065399 1987.269043 170.071243 2191.022217 173.059982 3664.949707 174.054581 3521.72876 177.054764 15740.276367 178.05809 27166.484375 180.066666 1240.176758 182.081451 2299.203369 183.085724 2855.254883 184.086182 3276.244629 185.070343 2035.717407 188.070694 9911.875977 188.142319 1703.199219 191.070419 1424.882202 191.179184 32000.214844 192.0634 6921.699219 192.101883 1569.944824 193.04982 1336.660645 198.055511 1723.245605 202.166901 2819.387207 205.04837 2816.972656 206.053146 11035.354492 206.081345 3272.222656 206.136978 1873.887573 208.068207 1592.890991 209.100204 2700.489502 210.102646 2857.105713 216.06517 6374.330078 216.110901 1867.831299 216.138947 2038.256348 218.126648 2700.200439 219.056137 12160.849609 220.062531 27912.753906 220.097229 2956.101074 226.016983 4919.802734 226.094711 2257.391602 234.075851 207421.65625 234.148758 143861.453125 239.123962 6391.570312 244.105072 4202.733887 248.172287 2530.692871 262.071289 3556.174072 262.115814 16538.693359 262.144257 2688.451904 262.181671 1865.134521 262.218842 1982.595337 263.200836 2939.261719 280.030487 2165.230957 280.097229 75024.148438 280.1297 3273.625977 280.155579 9785.148438 280.181274 129886.53125 280.227448 93897.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016340148 PEPMASS=278.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C7:0 (delta mass:112.0901) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H23NO3/c1-2-3-4-8-11-15(18)17-14(16(19)20)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,17,18)(H,19,20) INCHIAUX=QDKWCSMAZVQAQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340148 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340148 SCANS=1743 77.039505 6444.921387 79.055023 16227.047852 81.070824 27993.220703 83.086548 6951.418945 84.082138 3269.787598 85.065697 228051.84375 85.102081 35232.785156 86.060905 3591.343018 86.097313 55199.601562 87.044991 3035.788086 87.448097 3256.699463 90.847488 7219.652344 91.055145 46896.40625 93.070747 39792.023438 95.050018 12586.217773 95.086395 632845.8125 96.332115 3046.469482 97.065636 3693.59668 97.101982 7346.856934 99.474495 3389.687256 100.076408 4465.032227 103.055023 80399.5625 105.070724 16002.172852 107.049606 24563.751953 107.086426 18513.902344 109.102417 19252.171875 111.116669 4766.148438 113.096931 49508.027344 114.09269 4348.787598 117.070435 3998.707275 119.086182 5823.070801 120.081497 5616205.0 121.065613 19722.890625 121.101768 24804.613281 123.117592 6221.024902 127.111732 3461.484863 128.10704 4305.916016 130.065842 8827.958008 131.049835 102339.296875 131.059875 6560.808105 131.086121 9145.99707 132.10228 10211.726562 133.101761 10105.643555 135.091736 3890.907959 135.116714 18884.339844 137.097595 4528.245605 137.133011 8897.743164 144.045166 8009.293457 145.101517 11274.266602 146.661652 2857.681885 147.11734 6675.334473 148.076447 10894.49707 149.060318 98312.882812 149.097549 7909.101562 149.133667 9156.831055 159.117874 7328.240723 161.133148 6615.309082 163.112961 8631.376953 163.148453 8171.055176 165.12674 3792.259521 166.086945 3080664.0 171.138214 22857.685547 172.142334 45586.90625 173.133347 7730.587402 174.092834 3085.838867 177.163712 19161.683594 193.70369 3155.752441 196.20665 5783.879883 204.139053 26511.53125 206.60231 3407.160156 213.923935 8205.026367 218.11821 7935.63916 219.187927 4551.360352 219.211166 12674.445312 229.954803 3520.810791 232.134094 193527.40625 232.168839 40833.316406 233.226929 4428.615723 237.16423 4392.828125 242.249634 3603.961914 243.211441 33151.769531 260.108734 4262.867188 260.165253 43846.292969 260.201569 12096.335938 260.238983 5605.499023 261.22168 27465.232422 278.064392 23868.183594 278.100983 51104.914062 278.133728 22652.474609 278.177307 35125.480469 278.214569 26241.558594 278.250336 6518.161133 295.906128 3781.160889 END IONS BEGIN IONS TITLE=CCMSLIB00016340149 PEPMASS=278.179 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C7:0 (delta mass:112.0927) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H23NO3/c1-2-3-4-8-11-15(18)17-14(16(19)20)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,17,18)(H,19,20) INCHIAUX=QDKWCSMAZVQAQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340149 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340149 SCANS=1744 88.039467 148.0 91.054794 83.0 103.055771 224.0 110.068909 84.0 120.081032 1573.0 121.085609 165.0 129.103134 558.0 130.065521 169.0 131.048553 120.0 144.084656 80.0 147.042786 354.0 149.054932 98.0 157.067429 130.0 159.089569 115.0 166.086502 213.0 167.094269 94.0 172.075012 186.0 175.087708 135.0 182.05481 86.0 200.071335 208.0 230.151672 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340150 PEPMASS=278.18 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C7:0 (delta mass:112.0937) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H23NO3/c1-2-3-4-8-11-15(18)17-14(16(19)20)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,17,18)(H,19,20) INCHIAUX=QDKWCSMAZVQAQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340150 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340150 SCANS=1745 51.914036 1084.056763 55.018341 1252.2948 55.054737 2078.848633 56.049854 1197.050537 57.070381 2887.429199 58.065575 78205.5 60.045044 1409.815063 66.565018 1091.794434 67.054756 2680.362793 69.070221 8341.334961 70.028748 1133.563599 70.065422 37841.367188 72.08107 30856.089844 73.040115 1434.984497 73.931038 1123.146729 74.06031 1485.301025 81.070068 28263.835938 82.06517 1498.263062 84.04454 35680.753906 84.080872 21638.615234 85.047844 2875.908691 85.064667 1489.517212 85.114258 1174.768921 86.096535 189044.734375 87.044182 1882.124146 87.054932 2062.177246 87.09948 1524.597534 88.039482 7346.918457 91.054382 2020.291016 95.08567 2605.611816 97.064926 9840.268555 97.144485 1117.255615 98.060448 1494.070435 99.044235 14688.373047 101.059875 1583.032837 102.091492 6097.154297 102.882195 1272.214478 103.054214 2296.813721 106.652092 1226.542603 107.049187 7969.842773 110.071365 6439.72168 112.087158 2550.229492 115.038918 11364.398438 115.075424 13901.544922 116.070389 10159.220703 118.086807 1372.93689 120.080841 397322.6875 121.084435 19808.708984 123.08062 1739.117798 123.116875 78922.765625 124.120178 5915.118164 125.059464 2311.098145 129.102295 26452.748047 130.049927 5086.794434 130.065262 2258.595459 132.102066 17964.099609 136.075836 16054.099609 138.091293 7223.821777 140.143387 19657.191406 142.596817 1884.448486 143.095932 1366.722412 143.118256 8253.03125 144.066269 1507.095703 145.049301 8519.43457 149.023361 2531.959961 157.096909 2005.355713 159.065277 26290.8125 166.086365 57701.925781 167.090027 17331.294922 170.060608 1446.085938 171.125443 205726.296875 171.627151 49007.324219 172.129822 1876.05957 176.092117 6496.697266 184.132751 9598.291016 185.1651 1872.363037 186.091507 2976.019287 187.09523 1561.834595 189.036957 2829.200684 199.143127 1201.478149 199.6492 1470.593018 202.107529 52542.140625 203.110245 6541.625977 210.809067 1180.365723 210.901291 1186.445801 212.165009 12094.584961 212.666641 1717.717773 216.123184 49241.078125 217.126358 2224.045898 228.122955 1757.429077 228.258881 1276.980713 231.112915 19693.044922 232.115967 15161.463867 233.165527 5720.839844 237.287933 1233.60022 256.189423 5040.311523 258.1698 51206.957031 259.172455 7035.98877 272.110565 2338.479248 277.116486 2831.871094 277.153229 2074.640625 278.097839 1951.070435 278.185638 93402.90625 278.686676 28292.0 279.093628 4730.358887 279.167053 19561.029297 288.203796 1962.137817 301.213074 5525.291016 313.196472 4654.064453 324.216034 5179.091309 366.131653 6318.595215 367.43811 1288.678467 380.28064 2150.740479 394.795929 2506.10498 397.305786 5343.59082 401.288422 7159.35791 416.227844 4599.216797 432.866547 1514.784058 447.347382 2437.580811 523.178406 1506.622437 523.362488 1332.406494 566.416504 1540.616943 583.546692 1352.299561 END IONS BEGIN IONS TITLE=CCMSLIB00016340151 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C9:4 (delta mass:132.0571) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=C=CC=CC=CC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H18N2O4/c1-2-3-4-5-6-7-8-13(18)16-11(14(19)20)9-10-12(15)17/h2-8,11H,1,9-10H2,(H2,15,17)(H,16,18)(H,19,20) INCHIAUX=JXCACEGNMAMPAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340151 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340151 SCANS=1746 79.05481 11999.575195 81.070251 5207.487305 83.06089 114725.289062 83.08622 2275.010498 84.044899 248839.59375 84.06414 5095.368652 84.08123 8637.128906 85.028786 4468.690918 85.048172 9587.888672 85.065216 1947.022095 86.060638 1281.301147 86.096916 72351.84375 86.80706 1322.791138 87.044594 9108.337891 87.100235 6042.124023 89.060196 15154.119141 91.054588 20791.101562 93.070145 10202.654297 95.049614 2196.7229 95.060799 1811.224731 95.085846 9987.799805 97.065163 6492.794434 101.071243 69524.632812 102.05526 22304.583984 102.074188 2003.017944 102.358276 1246.730347 103.039307 18551.150391 103.053909 2263.265381 105.070168 421345.875 106.066528 1334.557495 106.07341 37872.773438 107.049339 1997.481689 107.085655 1556.799316 109.101463 4923.887695 110.071251 1364.714722 112.087234 1714.283447 113.059822 6697.358887 114.066772 4504.530273 114.091309 1224.179688 116.070808 2455.635986 117.069542 1790.062866 118.065331 33460.792969 119.068695 1968.576416 120.080917 331568.71875 121.065285 5158.715332 121.084297 30397.683594 121.101357 7441.876953 122.071213 1630.870972 129.065887 339767.0625 129.10228 4982.310547 130.049896 1203207.375 131.053421 77540.820312 131.069733 4887.719238 132.054489 2520.049072 132.080856 1644.779175 132.101883 14714.746094 133.064728 144768.546875 133.085831 6752.110352 134.068054 17048.449219 136.074814 1810.37085 137.045929 2000.794189 137.096283 2074.229248 141.090637 1696.467285 147.076294 261915.546875 148.061417 1556.308105 148.078537 19569.101562 149.023315 14250.408203 150.091232 196545.5625 151.0755 2319.096191 151.094772 21714.974609 153.040588 3007.5271 157.838043 1127.876709 158.04509 4092.038574 158.06012 2510.028564 159.101624 2560.660645 160.075943 1271.276855 166.08609 1463.470093 167.081924 1633.936646 172.039886 1452.286987 173.080734 1931.656372 176.070328 2713.8396 179.037781 6245.782227 195.981949 1317.361938 200.41188 1216.592651 216.101456 2667.895996 219.057343 2738.203857 220.132843 2340.893799 233.068146 1500.455688 233.127899 9013.723633 233.16449 13039.642578 234.113037 5971.65918 234.166824 1451.19397 239.001038 4527.114746 243.119614 1265.499023 261.123993 18478.285156 261.161316 2054.044922 262.106079 27572.644531 262.14859 7706.719727 263.109009 5600.799805 263.145935 2207.576416 263.175232 4686.217285 278.181763 1405.635986 279.094574 14149.577148 279.133911 43578.363281 279.170898 23628.761719 280.093506 2137.548096 280.165649 67603.453125 280.195862 3003.808105 280.230713 1592.869751 281.100983 2491.29248 281.148132 9478.851562 281.186707 14408.921875 286.308838 1396.36145 END IONS BEGIN IONS TITLE=CCMSLIB00016340152 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C6:0 (delta mass:98.0727) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) INCHIAUX=CWRCPUJCLXNYLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340152 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340152 SCANS=1747 91.05426 430.0 95.048622 122.0 119.048759 795.0 120.084991 96.0 123.043716 1379.0 136.034103 90.0 136.075043 5744.0 137.07869 479.0 147.043228 568.0 165.054153 2156.0 166.055923 180.0 182.080887 598.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340153 PEPMASS=280.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C6:0 (delta mass:98.0736) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) INCHIAUX=CWRCPUJCLXNYLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340153 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340153 SCANS=1748 55.018925 6288.215332 58.960361 6763.113281 69.911415 7264.92041 70.065613 16472.21875 70.072571 7085.506348 71.08593 750899.625 75.858162 7266.861328 77.257843 6993.649902 80.70694 7259.268066 84.699249 8088.21875 86.096535 49000.425781 87.100044 33839.296875 91.054329 143664.703125 95.049484 29047.019531 99.080589 491827.90625 103.054459 12102.40332 107.049385 19877.294922 119.049332 383162.5625 120.081322 21889.142578 121.065598 16402.925781 121.084831 9585.160156 123.04422 502584.21875 124.667648 8435.56543 124.969887 11538.926758 136.075928 6430966.5 137.059525 9584.506836 147.044281 424517.40625 148.735519 10987.082031 165.054932 3383365.0 166.085861 14132.481445 168.898331 8297.537109 182.081497 4360915.5 201.887848 10345.741211 226.606125 9490.040039 234.149338 193579.828125 280.108185 9247.314453 280.155121 34615.902344 END IONS BEGIN IONS TITLE=CCMSLIB00016340154 PEPMASS=280.158 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Taurine-C10:0 (delta mass:154.1356) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C12H25NO4S/c1-2-3-4-5-6-7-8-9-12(14)13-10-11-18(15,16)17/h2-11H2,1H3,(H,13,14)(H,15,16,17) INCHIAUX=PPQGKIDZESAVRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340154 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340154 SCANS=1749 79.054886 31950.078125 80.964691 6102.782715 81.070427 861747.9375 83.049545 5500.012207 83.086113 42214.25 85.065308 24196.25 85.101692 633099.8125 87.081268 3350.124023 91.054581 5195.227051 92.058167 3226.831543 93.070526 20145.890625 95.085938 1001726.3125 97.065575 3207.81543 97.101837 21023.765625 98.097176 3889.625977 99.044426 4712.431152 99.081024 9557.050781 105.062912 2189.525391 105.070114 8794.907227 107.085747 10396.152344 108.011635 617414.0 108.995743 8595.209961 109.028496 5126.996582 109.065849 5272.700195 109.101326 14785.009766 119.085976 14444.695312 121.064545 5285.58252 121.101479 8687.713867 123.116859 7078.595215 125.060493 7049.883301 126.02198 11909911.0 128.07077 3328.660889 131.086044 5767.009766 132.08844 3980.595703 133.101776 14833.505859 135.080994 5220.009766 135.116943 30499.576172 137.095612 4111.643555 137.132324 176006.6875 140.107376 3600.992432 145.101364 4543.767578 146.10379 5035.576172 147.116684 21392.787109 149.096436 3089.048096 149.131393 4579.948242 151.075851 6570.05127 153.091705 4579.216309 153.127411 4175.875977 155.142899 583320.5625 157.100754 4650.26709 159.080856 3460.654541 159.115845 6178.084961 161.096359 6413.178223 161.132584 7646.551758 163.111084 6288.38623 164.07872 3408.192871 165.089661 3706.797119 171.116425 4897.790039 173.132538 8723.966797 175.148178 4643.693848 179.106308 10403.364258 189.05394 3648.294678 189.127838 3409.114014 191.106476 3670.690674 198.185532 5109.539551 199.111267 7549.089844 203.105804 6539.651855 203.145462 3979.825195 203.179291 17272.568359 206.190369 3281.260742 207.137833 12770.275391 216.144501 4535.275391 217.122437 19420.246094 217.158356 4306.354492 220.139801 4138.01709 221.11821 3507.443359 221.153244 8550.366211 227.106308 4628.105469 227.144882 3071.660645 234.117783 3570.69165 234.156082 4996.308594 238.180069 41176.582031 244.13855 4875.166992 244.206192 3127.745361 245.117462 20245.449219 245.153519 7909.075195 248.129791 2881.037598 262.115967 2591.332764 262.148682 9857.067383 262.180573 6880.656738 263.127258 43767.746094 263.163116 8566.148438 280.094452 4768.603516 280.129089 4198.057129 280.15741 126960.085938 280.189697 30636.527344 280.226379 20665.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016340155 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C8:1 (delta mass:124.0879) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H21N3O3/c1-2-3-4-5-6-7-13(18)17-12(14(19)20)8-11-9-15-10-16-11/h6-7,9-10,12H,2-5,8H2,1H3,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=KXVXQNDJEUEYNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340155 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340155 SCANS=1750 52.506451 1246.016846 53.039371 1752.758545 54.349342 1199.383423 55.018452 8734.25 55.054779 93409.703125 56.050049 2957.742676 57.034004 3113.192871 57.070515 2803.619873 61.011253 6292.453125 65.811386 1385.242188 67.054619 26698.535156 69.03389 3561.642334 69.070183 22775.486328 70.065483 3146.306885 71.049507 11392.865234 71.085854 3695.109619 72.080765 1564.046021 73.651588 1343.338745 74.006165 2110.455322 74.024086 12251.055664 79.054527 15575.551758 81.033585 3734.107422 81.045135 2869.848633 81.070099 43328.855469 81.772102 2675.95166 82.052689 3101.131836 82.065552 2127.964355 83.0495 3704.224854 83.060539 53345.492188 83.085716 16969.943359 84.03952 3118.869385 84.044571 89014.875 84.049461 3328.394531 84.080894 11994.645508 85.028732 13512.15625 85.047874 8387.96875 85.065025 13059.262695 86.060074 7720.524414 86.096481 9633.730469 86.990524 1575.758545 87.044228 3278.074707 88.039406 3524.845947 91.054298 58072.816406 92.057449 6966.128418 93.044624 21647.445312 93.070053 20867.578125 94.073059 2445.512451 95.049721 17038.814453 95.060448 101188.070312 95.085663 32781.480469 96.089058 2825.493896 97.028732 1641.505615 97.065048 8177.583008 97.101311 64967.46875 97.107216 3669.096191 99.04409 1745.8396 99.08065 8873.195312 101.023445 2447.82373 101.059982 6707.178223 101.071213 2662.197266 105.07 21785.181641 107.049316 7656.114746 107.085571 13648.890625 108.089203 1556.206177 109.064865 10469.71582 109.101425 13728.770508 110.071365 2094235.125 111.043915 3876.646973 111.055321 9940.481445 111.068169 3928.355469 111.074745 31908.666016 111.08078 5265.364746 112.087044 43300.171875 113.059563 3929.973633 113.096207 7502.000977 114.054764 11769.670898 115.039726 2559.949219 116.070564 14863.660156 117.069977 6758.83252 119.085579 29668.177734 120.011559 9344.341797 120.080925 153752.828125 120.08889 17163.851562 121.0289 2038.484009 121.064926 8901.56543 121.084084 22010.285156 121.101242 8012.981445 122.02713 3650.341553 122.060425 3045.827881 123.052948 27752.183594 123.080292 7108.598145 123.116905 16387.359375 124.037277 6731.025391 125.022522 1995.485718 125.060104 6275.56543 125.096115 18522.560547 126.063332 1916.068115 127.075394 8065.60498 129.067108 7955.71875 130.050034 32667.503906 130.064972 2676.96582 131.049377 1851.46521 131.085709 7443.726562 133.064926 8509.330078 133.101578 10108.68457 134.096237 30284.791016 134.104996 2322.704346 135.044113 1809.047119 135.080719 7965.70459 135.117126 3187.09082 136.050812 24422.599609 136.075882 44784.746094 137.079239 8887.347656 137.096039 41563.667969 138.066391 18591.462891 138.099701 20848.199219 139.048553 1756.575562 139.111801 2215.412354 141.091248 6710.237305 141.127441 33893.683594 142.12233 10992.697266 143.081406 44651.367188 143.091187 2007.178223 144.065613 368773.96875 145.029266 2647.236816 145.069244 39707.816406 145.101151 9322.478516 146.096603 2002.035767 147.044327 2413.915771 147.080917 11510.856445 147.090698 2214.337891 147.116592 2445.875977 148.083832 6866.08252 148.11174 1659.050903 149.023621 7262.722656 149.05983 3402.512939 149.085327 2312.177734 149.096497 8562.082031 149.107437 7912.522949 150.018845 8687.430664 150.091232 3603.609863 150.127151 1961.816895 151.047958 72124.4375 151.07515 8067.982422 151.112183 3117.752441 152.032028 82349.648438 152.051025 5494.416992 153.016678 2420.792969 153.035355 8192.34082 153.054581 6145.099609 153.091263 2481.028076 154.061218 7075.243652 155.087585 2586.607666 155.106003 4704.275391 156.076965 1395055.0 157.0811 22989.167969 157.101624 6003.271484 158.993454 7399.509766 159.08046 2840.447021 159.11702 3672.585693 161.060226 2498.640381 161.093704 11258.738281 161.132935 1985.612305 162.100586 2937.915527 163.07518 3784.064697 163.112106 3210.422119 165.091141 327699.9375 166.049774 3877.541748 166.083725 10321.671875 166.096664 60292.964844 167.070816 1948.094482 169.058426 88799.4375 169.099792 1819.342163 170.061676 7361.81543 171.117035 3122.780762 173.097107 3727.322021 173.13208 2821.400391 175.060562 2083.374023 175.075546 2041.213013 175.123688 2257.519287 176.107254 10760.728516 177.054001 12297.779297 177.091187 3176.384033 179.071121 3145.195312 180.108902 1958.7771 182.056152 71124.890625 183.101959 11078.250977 183.116287 3538.384521 184.105057 10808.59082 185.13266 2757.295654 187.111816 2530.844482 189.09169 8566.888672 189.127579 2017.72522 191.106888 3475.110352 192.101257 16764.998047 192.149811 1996.293823 193.060593 14937.020508 193.097321 41464.878906 193.133896 3231.135498 194.166962 2140.757812 197.130463 7522.531738 199.075851 1746.567383 199.111313 3764.774414 201.093185 2347.703613 201.11203 11317.981445 201.128036 3236.070312 202.115067 8452.117188 203.070389 2189.810547 203.105759 5189.73584 205.123169 2397.579102 206.08139 2710.326172 206.151764 1829.703979 208.105774 2265.478516 215.143524 3554.796631 216.076477 2197.587891 216.107117 1837.485107 216.147644 3308.436768 217.036194 6992.875977 217.086334 3039.170898 217.121445 2321.812256 218.114838 1816.458618 218.165344 6367.30957 219.114716 2047.779419 219.136017 2476.733887 220.096756 3257.393311 221.081528 5844.872559 221.12999 3920.934326 225.128723 3671.025391 226.115524 13658.831055 227.143585 2530.982666 233.124725 2638.404053 234.109482 12765.773438 234.160278 278981.0625 235.164291 9479.222656 236.176376 7523.897461 238.140564 13717.96582 239.066376 9470.275391 239.141342 9126.145508 243.137848 10385.469727 244.124847 6066.355957 245.082855 2913.768799 245.119827 7259.645996 245.154312 3438.230957 247.107605 3197.083008 252.169968 3746.057373 257.070312 1787.508179 261.072998 5689.292969 261.119843 7557.80127 261.149658 10035.066406 262.102722 83594.007812 262.153229 78395.257812 263.109161 33369.460938 263.16153 2194.785645 279.082367 16936.332031 279.131317 555866.5 279.686279 7005.918457 280.134308 123531.773438 280.165436 489899.625 280.194458 32013.460938 281.099518 51879.558594 281.136078 31333.658203 281.169067 25024.853516 END IONS BEGIN IONS TITLE=CCMSLIB00016340156 PEPMASS=280.238 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C11:0 (delta mass:168.1512) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C16H29N3O/c1-2-3-4-5-6-7-8-9-10-16(20)18-12-11-15-13-17-14-19-15/h13-14H,2-12H2,1H3,(H,17,19)(H,18,20) INCHIAUX=XWBUHMLBUOYQEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340156 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340156 SCANS=1751 51.343769 3942.231689 53.059345 6588.940918 62.30629 4654.883301 67.054642 4976.350098 68.049782 17739.591797 69.070282 34625.109375 73.551735 4125.897949 81.070023 17540.351562 83.060608 29193.519531 83.155083 4448.152344 95.060394 1615494.625 95.085411 70063.8125 109.101265 9601.480469 112.086922 1388724.5 155.070969 4946.8125 217.233917 7144.484863 239.937744 5138.603516 262.2276 113057.210938 280.238342 1248651.5 281.240356 6673.109863 END IONS BEGIN IONS TITLE=CCMSLIB00016340157 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C9:4 (delta mass:132.0568) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=C=CC=CC=CC=CC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C14H19NO3S/c1-3-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11-19-2/h3-9,12H,1,10-11H2,2H3,(H,15,16)(H,17,18) INCHIAUX=BDNXVQRUWXZTTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340157 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340157 SCANS=1752 51.543758 1253.697021 55.018307 1722.154419 55.054855 7377.364258 56.050018 249672.28125 56.96542 1787.293457 57.033981 2037.806152 57.05331 2400.931152 57.070469 3142.209717 57.874634 1191.525024 59.049603 1299.001831 61.011097 51650.941406 61.798977 1187.522827 67.054611 6788.942871 69.033913 8553.698242 69.070358 10407.484375 70.065605 5740.548828 71.049461 21817.757812 71.085938 3328.580322 72.080994 14110.033203 74.060295 10483.075195 79.054367 11760.419922 81.070183 15713.422852 82.065361 1440.400513 83.049538 2650.344482 83.08567 5727.039551 84.08094 11367.62207 85.028458 3188.195068 85.065147 8399.834961 86.096596 23857.074219 87.026283 5870.045898 89.060066 1405.553711 91.054352 39038.960938 93.069939 11892.693359 93.881302 1664.096191 95.04895 10812.999023 95.085602 15902.749023 97.064873 6629.196289 97.101257 6465.853516 99.044136 13569.310547 99.08049 8856.500977 100.047592 1822.348877 101.059937 1564.6604 102.055115 41647.34375 103.054222 2057.758301 104.052917 869890.0625 105.055878 15264.638672 105.069969 561965.9375 106.073189 18369.189453 107.049278 6744.260254 107.085869 12276.560547 109.064796 9759.617188 109.101173 9767.019531 111.08046 9321.270508 117.036827 1735.698853 117.069649 1378.556885 119.08551 11227.055664 121.065117 6643.059082 121.101074 9323.018555 123.080414 8562.344727 123.117058 2122.921143 125.05986 1878.012695 125.096466 9119.125 127.039597 1960.031616 127.075058 5437.324219 127.111748 57856.628906 128.115189 9082.683594 129.069946 2647.933838 130.065048 9276.391602 131.085571 10478.729492 133.03183 341701.09375 133.064941 27821.880859 133.101456 10292.048828 134.035339 7158.244629 135.08049 8598.151367 135.116638 6177.259277 137.059875 1535.515991 137.096344 10768.487305 139.075546 1623.584229 139.112289 2864.507324 141.091751 2135.590576 143.085846 2032.227783 143.106903 2355.015869 145.101151 8578.962891 147.080902 1905.219116 147.117081 6948.958984 149.059296 1757.54834 149.096283 8800.914062 150.058502 899069.9375 151.061478 17452.898438 151.074646 4481.663086 151.111908 10272.400391 152.143387 1640.528809 153.09108 5276.17627 153.12738 1913.203003 153.13858 4865.507812 155.106659 31370.658203 156.109909 2846.106445 157.101013 3404.277832 158.096481 2028.026001 159.080597 12222.861328 159.116592 8724.595703 161.096222 5775.965332 161.133072 1866.186035 163.112656 2221.09375 164.106186 1555.470825 165.054413 1757.262695 165.091125 7541.942871 165.128006 2223.685547 167.070068 1694.389893 171.080124 5177.968262 173.096222 9049.785156 173.133575 1626.388428 175.111649 7958.622559 176.077118 1623.032837 177.091522 23808.001953 177.127197 2111.360596 178.094666 6029.807129 179.1064 2017.236084 181.086594 2626.998047 185.082626 5283.817871 188.10701 72728.085938 189.111267 2769.965088 191.105331 1642.525513 195.10144 8858.512695 199.147964 1756.541748 205.086365 2092.4375 205.122604 1996.098389 207.101746 1656.432007 217.158524 2157.240479 223.099274 1500.013428 223.133194 2848.187256 229.122635 1789.672363 234.112595 229867.53125 235.116104 14562.795898 236.110504 58657.570312 237.112549 4831.60791 245.153412 20866.875 246.15654 7275.089844 247.08548 3082.404053 259.102478 2836.019775 262.135254 1997.970825 263.166473 14741.274414 264.105377 6301.237793 264.165924 3080.282227 264.196289 5663.697754 265.143524 2892.385254 265.181 2252.753906 281.099396 2012.411743 281.173981 13929.650391 281.221832 12383.283203 282.115662 14874.543945 282.178894 2285.86377 282.215424 2869.984863 283.151978 1973.289185 END IONS BEGIN IONS TITLE=CCMSLIB00016340158 PEPMASS=282.18 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C8:0 (delta mass:126.1032) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-12(14(19)20)8-11-9-15-10-16-11/h9-10,12H,2-8H2,1H3,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=GXEADBDXKQCWBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340158 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340158 SCANS=1753 50.731983 1323.760864 51.332233 1660.556396 55.018387 19463.072266 55.054821 32381.255859 56.050106 4178.459473 57.03405 27413.478516 57.07048 141696.5 65.039101 2630.710205 67.054749 71485.757812 68.058098 1889.865723 69.03389 7062.146973 69.070312 50312.90625 70.06546 2510.09082 71.049606 33410.652344 71.086082 12805.302734 73.028809 2386.33667 73.065308 2611.738281 76.021896 2721.205322 76.039604 20957.087891 77.038742 2562.774902 79.05452 91182.3125 80.057976 8568.402344 81.033707 10323.507812 81.070175 122858.171875 81.772018 3458.113037 81.780212 1778.978516 82.052971 8512.799805 82.06546 2652.546143 82.073555 10255.329102 82.145287 2101.838379 83.0495 28798.921875 83.0606 50064.441406 83.085762 29581.017578 84.044662 57482.503906 84.081039 45783.101562 85.028633 36954.632812 85.048027 2235.648926 85.065048 67106.140625 85.083946 2428.917236 85.101479 2407.23584 86.068352 2369.443604 87.044151 17328.886719 88.039467 2346.318848 88.047455 2502.110352 91.054359 75852.929688 92.057724 2952.817871 93.044769 33528.046875 93.070068 165539.9375 94.073128 18602.392578 95.049454 37936.304688 95.060509 114578.578125 95.085648 94344.570312 96.089081 4657.876465 97.065056 36699.375 97.101379 21140.347656 98.060265 3293.370361 98.068008 2977.477783 99.044235 16231.482422 99.080627 49594.359375 99.086609 2860.171143 100.076675 1828.322266 100.084099 3277.666748 101.023399 7688.033203 101.060051 12859.140625 101.071167 22827.976562 102.055412 4616.401367 104.01709 1845.97229 105.070045 86042.289062 106.073517 9068.242188 107.049232 24128.466797 107.085686 198060.953125 108.081886 3893.552734 108.089088 24667.794922 109.02845 1885.325317 109.065018 63912.246094 109.101349 62668.917969 110.071442 3065506.75 111.044342 20196.765625 111.068222 9207.861328 111.074753 54850.46875 111.080872 27918.242188 112.087494 18829.685547 113.059761 33898.492188 113.09639 11585.355469 114.06636 87074.8125 115.039528 7711.268066 115.05397 3433.106201 115.075165 4218.739746 117.070038 61219.074219 118.073044 9414.337891 119.049301 3369.689453 119.085709 96145.679688 120.044373 2768.718994 120.081207 3714.363037 120.089302 8117.244629 121.064926 54475.011719 121.084236 2361.591064 121.101326 51026.382812 122.060387 2090.430664 122.068565 3226.991943 122.104836 2379.686768 123.044167 3947.480713 123.080528 60073.976562 123.116753 11820.901367 124.075729 3262.071045 124.084099 3603.435303 124.766716 1900.379395 124.876312 1939.622192 125.060051 21190.8125 125.096375 38693.421875 126.100891 2027.430908 127.039368 3340.141846 127.075325 14254.942383 127.112061 35069.222656 128.061966 4438.438965 129.055298 4506.682129 129.066849 68511.453125 130.05014 198888.671875 130.086105 4254.015137 131.054276 14030.120117 131.085861 68372.53125 132.089493 4438.240723 133.064835 29007.015625 133.101379 61715.886719 134.096497 7677.753418 134.105484 3600.009277 135.044189 25829.087891 135.080582 268645.09375 135.116806 15051.930664 136.075363 3567.033936 136.084152 43373.183594 137.059891 40551.535156 137.08815 2236.210938 137.096344 28069.691406 138.066437 16371.72168 138.100494 2148.544678 139.075607 29857.246094 139.111588 3441.285156 141.054459 3747.6521 141.070084 12939.28418 141.091034 30429.085938 143.070648 9848.349609 143.085785 66883.054688 144.089203 8300.046875 145.065216 22693.136719 145.101501 101383.835938 146.105118 14624.952148 147.045029 2363.302979 147.078033 113244.46875 147.116928 36792.226562 148.080795 9406.942383 148.111481 3591.282715 148.121674 2666.26001 149.060074 9911.449219 149.096527 49901.871094 149.13324 3849.356934 150.077866 10553.949219 150.100113 3399.77124 151.021423 9149.59375 151.075638 37936.410156 151.112213 32450.179688 152.07019 3823.496338 152.107117 43478.417969 152.118027 2569.246338 153.05397 6779.302246 153.091354 22875.296875 153.110519 7677.641113 155.070786 8400.308594 155.085526 12706.575195 156.077103 2551845.75 157.062714 2043.708008 157.080536 60849.460938 157.101044 39990.808594 158.105087 8355.265625 159.08049 17764.794922 159.117233 57664.617188 160.120483 7957.943359 161.060333 7106.765137 161.096375 96686.960938 161.132843 20915.296875 162.022491 9887.869141 162.099991 9674.795898 162.136032 2694.466797 163.075684 20821.328125 163.112061 31279.181641 163.148346 3455.180908 165.054962 34082.058594 165.091095 30438.800781 165.127792 7502.415039 166.096558 2706.042725 167.070496 7488.928711 167.085785 7485.963379 167.106934 11062.665039 169.086533 11490.626953 169.101654 25837.615234 170.105042 3700.525635 171.080627 24263.242188 171.117004 29898.027344 172.119476 2669.24707 173.096527 22670.322266 173.132538 25318.673828 174.13588 2361.223389 175.075974 7972.640625 175.112091 21406.044922 175.147186 14288.838867 176.106674 3309.967285 177.055496 13558.107422 177.091476 21761.794922 177.127991 9616.335938 179.070541 12053.993164 179.083557 3600.937988 179.106781 21799.410156 180.073624 2454.620605 181.086243 9568.796875 181.101456 11177.517578 181.123215 2145.415283 182.081421 3406.732666 183.102005 4588.583496 183.116974 40155.820312 185.096481 14280.935547 185.132782 86795.132812 186.136719 22813.921875 187.076691 2606.037109 187.112198 57630.058594 187.128067 3321.960449 187.131454 2427.546875 187.148132 44506.78125 188.115524 10485.082031 189.091309 123530.617188 189.127304 18159.751953 189.163712 2695.471191 190.094513 10028.855469 191.107147 24496.095703 191.143387 7811.761719 193.086166 4105.615234 193.122894 12666.640625 194.117676 2861.421631 195.102081 8554.959961 197.12886 8590.704102 199.11203 13920.426758 199.148392 51962.742188 200.112747 2149.390869 200.152252 13042.350586 201.091629 12313.960938 201.127777 37252.347656 201.164032 22773.710938 203.10759 12897.741211 203.143219 48003.011719 204.111343 2527.843262 204.147324 9007.892578 205.087097 14299.919922 205.122772 56352.03125 205.158417 9289.22168 206.126343 12303.621094 207.101807 18478.480469 207.138748 10477.310547 208.132629 13781.576172 209.081268 7999.36084 209.116211 5050.733398 209.133591 33222.082031 210.076279 7651.137207 210.136398 10409.483398 211.113663 2671.989746 211.148376 19198.771484 214.039597 7491.353027 217.123154 17961.224609 217.158569 37292.167969 218.118179 22669.699219 218.152756 30748.392578 219.101868 15091.15332 219.13826 25726.902344 219.157806 8181.288574 219.175079 7502.014648 220.135422 2186.187012 221.081772 13449.267578 221.117157 9443.666016 221.15419 17251.261719 222.087311 2542.109375 222.113525 4646.956543 222.157257 9703.700195 223.097076 36778.710938 223.131714 15295.907227 223.1689 2512.881592 227.108505 3328.488281 227.1436 66538.054688 228.147064 23230.935547 229.087021 4068.475098 229.122665 26203.583984 229.158997 29580.333984 235.097855 3105.237305 235.133102 2670.784424 235.146393 3015.33374 235.171692 12384.833984 236.077072 3588.011963 236.128372 31013.896484 236.176132 305244.71875 237.111481 4485.035645 237.148468 10100.186523 237.179214 16889.914062 238.346786 3839.727051 239.091812 3403.468506 241.015732 14326.876953 243.054703 1972.86084 245.115784 9507.617188 245.153976 210135.15625 246.116425 15477.533203 246.157532 69919.632812 247.097031 10315.412109 247.134048 32926.261719 247.169418 70455.046875 254.139725 2476.737793 259.026367 11242.959961 263.089905 2981.796631 263.133759 10870.053711 263.164276 85639.5 264.123993 51015.015625 264.170288 112750.835938 265.105011 17755.5625 265.144135 13360.5625 265.17926 34005.867188 281.09079 7155.946777 281.144348 16360.566406 281.176483 77658.257812 282.136566 39753.636719 282.180969 693368.125 282.204407 36915.085938 283.073181 2502.140137 283.116028 18295.875 283.152557 23731.884766 283.186157 44495.402344 END IONS BEGIN IONS TITLE=CCMSLIB00016340159 PEPMASS=282.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C8:0 (delta mass:126.1044) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-12(14(19)20)8-11-9-15-10-16-11/h9-10,12H,2-8H2,1H3,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=GXEADBDXKQCWBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340159 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340159 SCANS=1754 79.054779 12050.515625 81.034126 11022.869141 81.045601 2219.460205 81.070389 23941.216797 81.768318 1692.696777 81.772461 2419.948486 82.053169 3321.134521 82.065613 2641.601562 82.073792 1480.954956 83.013466 1468.159058 83.04982 25769.0 83.060883 24383.726562 83.08609 9105.46875 84.045082 1995.637085 84.081284 3116.055664 85.028908 17819.207031 85.065254 24256.595703 86.096756 2573.073486 86.96888 1403.923706 87.044586 8776.992188 89.060211 13097.930664 91.054657 13468.290039 93.045273 17168.326172 93.070358 36122.0 94.073784 2233.756836 95.049667 43648.207031 95.060745 53449.304688 95.085907 34185.589844 96.053123 2305.811523 96.089165 1716.729004 97.02877 6174.82959 97.065285 33389.792969 97.101448 15605.624023 98.10498 8990.320312 98.975761 22525.646484 99.044441 194858.3125 99.080894 15397.110352 100.047531 13238.621094 101.023895 1820.747681 101.060089 28754.376953 105.070068 18862.667969 107.049774 9813.704102 107.079041 2636.6521 107.085854 38179.59375 108.089264 5821.856445 109.02858 6379.847168 109.065155 50760.441406 109.101395 29086.892578 110.071571 1463612.875 111.044258 10260.390625 111.068428 8449.30957 111.074852 79885.546875 111.080963 24893.632812 112.048378 1603.463135 112.087082 6110.846191 113.059914 10482.53125 113.096382 2623.029785 115.039848 1587.971802 115.075447 3053.588379 116.821182 1827.040771 116.986107 18036.798828 117.07 6266.672852 119.085701 30738.925781 120.089409 1838.131104 121.028572 84868.640625 121.038376 4378.717285 121.064751 18432.919922 121.101295 24390.470703 122.03183 2486.916748 123.043808 7401.630371 123.080482 40969.398438 123.0896 1438.142578 123.116974 7584.297363 124.083832 5454.897461 125.059845 32538.65625 125.096306 37729.414062 126.063271 2659.286865 126.099503 20923.300781 127.039101 7737.998047 127.075691 26934.957031 127.111763 31332.880859 128.115143 1823.422729 129.054718 3233.517334 129.091309 1602.07959 130.065201 26893.197266 130.086227 1421.258423 131.049377 3207.072998 131.08548 11995.188477 133.064667 10129.125 133.085831 8950.520508 133.101135 15876.856445 134.996384 2866.952881 135.044159 2025.846924 135.08046 55878.042969 135.11702 7735.088867 136.083893 6349.581543 137.05957 64885.28125 137.095978 43314.34375 138.06543 11974.966797 138.098938 1673.121094 139.039047 14638.732422 139.049515 2780.027344 139.075577 21835.296875 139.111679 8173.477051 140.078659 1737.713257 141.054718 2933.953613 141.091019 12371.985352 143.070602 3150.440674 143.085739 8760.259766 143.106659 2211.426514 145.064514 2186.033447 145.101181 19558.488281 146.10495 2197.449707 147.043381 1362.155396 147.080673 18234.136719 147.116638 8794.897461 149.059219 3460.054199 149.096069 24470.980469 149.132477 2618.147705 150.099518 2379.603516 151.038879 7489.95459 151.075409 19359.138672 151.111801 16577.03125 153.05423 3080.356934 153.090698 21129.535156 155.07048 9613.355469 155.08197 1693.772095 155.106583 17418.607422 156.076721 1262599.375 157.080475 91313.164062 157.101501 6617.190918 158.081589 2074.036377 158.996216 15836.117188 159.080246 8968.00293 159.117081 22818.957031 160.11998 2068.476318 161.095947 28295.982422 161.132614 1775.101562 162.099121 2088.899658 163.074951 19176.373047 163.111588 21774.902344 163.123108 5443.424316 165.054886 1554.407593 165.090897 56680.148438 165.126816 5551.663574 166.094818 5427.858887 167.069763 7592.10498 167.106293 21557.279297 167.118561 2159.705811 169.086792 3934.315674 169.100342 2882.945312 170.059555 2731.925293 170.484924 1514.934937 171.079514 1720.146362 171.101746 2028.303589 172.105042 5926.626953 173.09581 7086.303711 173.131744 5042.431152 175.07579 2168.958008 175.111343 7624.45752 175.148178 6816.709961 177.007172 9603.751953 177.091003 11066.927734 177.126404 12766.813477 179.070602 2776.941406 179.106598 29113.980469 180.110214 1642.316406 181.049667 2751.785156 181.085922 15498.234375 181.122986 9627.248047 183.101608 73982.71875 183.115891 4547.739746 183.137711 1659.899536 184.105499 2811.581055 185.097794 1525.358398 185.131821 2974.000977 187.075943 2052.314209 187.111465 21441.291016 188.115311 2022.682007 189.093018 14603.624023 189.111404 15753.833008 189.127945 5151.754395 190.115112 23533.328125 191.105804 6013.748047 191.1436 3347.17334 192.563065 1709.422485 193.084717 1953.830444 193.12265 3220.038818 193.158218 2828.860596 195.084213 1442.712524 195.101318 6237.123535 195.118179 1440.810181 195.13797 2600.68042 197.080673 1606.065674 197.117386 7881.461426 199.11235 1746.671753 201.067551 6261.892578 201.090729 2938.489502 201.127457 10266.693359 201.164154 1576.312866 201.56839 1386.608398 203.106522 11095.401367 203.14325 3045.462158 204.110291 2382.615967 205.086487 3205.652832 205.122223 44383.449219 205.158554 1665.784912 206.125473 2691.177002 207.101181 30973.615234 207.137802 2635.744873 209.080872 2286.339111 209.114929 1591.082397 210.072403 13385.390625 210.575684 1777.246582 211.110794 2084.584229 217.123581 1615.455078 219.102524 2717.383057 219.137543 13046.048828 220.134216 3272.548584 220.180222 5362.234375 221.11647 3368.29541 221.153168 3287.991699 222.073639 2515.53418 222.572327 1746.820679 223.074051 1563.629761 223.095642 3289.065186 223.13266 49820.300781 224.1353 5486.733398 227.127213 8367.09375 228.130783 36782.582031 229.123734 11138.181641 229.131638 10260.700195 229.158646 4123.07666 231.101089 6213.54834 236.175476 169428.453125 237.077042 1604.8302 237.178711 32761.753906 238.131851 10258.3125 238.180283 1514.792236 238.346207 2233.908936 245.069626 7272.266113 245.116653 2150.160156 245.137329 2494.95752 246.140961 28211.185547 247.096527 3091.852051 247.131012 41499.421875 247.165817 15311.085938 248.135956 8491.807617 249.111679 10799.279297 249.14859 1664.383789 251.127167 1837.987305 252.082962 2947.643799 263.128571 2868.004883 263.164673 2974.551758 264.12973 3421.891846 264.170624 62401.664062 265.071228 7094.753418 265.108795 2876.025391 265.143097 70586.976562 265.177521 26075.21875 266.144104 11945.454102 267.121002 2153.015137 273.089539 1394.339844 281.107117 1472.742554 281.136292 12187.109375 281.168549 2949.961182 282.123657 147728.203125 282.180847 476988.71875 283.122681 29857.009766 283.152008 154733.828125 283.184113 96426.820312 284.1539 14935.441406 284.187592 8807.191406 301.095581 3080.861816 END IONS BEGIN IONS TITLE=CCMSLIB00016340160 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C8:0 (delta mass:126.1048) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-12(14(19)20)8-11-9-15-10-16-11/h9-10,12H,2-8H2,1H3,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=GXEADBDXKQCWBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340160 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340160 SCANS=1755 93.045547 152.0 95.060616 150.0 110.037582 80.0 110.071693 4393.0 111.072319 247.0 120.083946 90.0 156.077805 1725.0 157.080048 84.0 167.066269 87.0 169.071365 116.0 182.103592 76.0 185.069519 93.0 206.080826 82.0 211.087357 130.0 223.087769 180.0 235.125366 99.0 236.176208 78.0 249.106583 80.0 267.110962 218.0 280.127594 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340161 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C8:0 (delta mass:126.1058) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-12(14(19)20)8-11-9-15-10-16-11/h9-10,12H,2-8H2,1H3,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=GXEADBDXKQCWBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340161 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340161 SCANS=1756 83.05864 121.0 98.975204 94.0 99.043686 109.0 110.070473 2675.0 111.074402 119.0 123.117149 106.0 145.050415 77.0 149.011078 76.0 156.077499 1025.0 164.982666 133.0 202.10817 323.0 303.047791 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340162 PEPMASS=282.207 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C10:2 (delta mass:150.1046) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C16H27NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h8-11,13-14H,4-7,12H2,1-3H3,(H,17,18)(H,19,20) INCHIAUX=UMASHEXQLRBLTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340162 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340162 SCANS=1757 50.080048 4125.973633 51.264042 4005.585693 51.853172 4450.536133 55.054726 58437.855469 56.050251 6659.861816 56.284473 4657.588867 57.034031 66333.0625 57.070351 21989.224609 60.522591 4571.396973 60.525349 7907.400879 65.038872 13573.368164 67.054611 985553.375 67.412926 4672.174805 68.840881 5890.689453 69.033875 21261.189453 69.070229 218125.671875 74.023956 51900.761719 77.793732 5213.384277 79.054482 67350.953125 81.033524 11040.788086 81.070076 763909.875 83.049255 88034.3125 83.085747 34939.082031 84.044662 29902.345703 86.09655 5299138.5 88.039101 5946.795898 91.05423 86076.851562 93.069893 104970.21875 95.04924 44045.660156 95.085625 34797.195312 95.117981 4994.619141 96.044441 6490.583496 97.064873 10150.274414 97.101326 18610.955078 98.06002 13407.461914 105.062607 7325.384766 105.069931 138455.25 107.085526 113767.828125 109.064827 18151.662109 109.101196 107808.460938 110.060181 7446.556641 112.075806 18006.462891 121.101158 8660.84668 123.080101 6057.110352 123.116859 220188.96875 124.07576 11197.825195 130.086334 86183.125 131.085556 5774.030762 132.101974 3038823.25 133.101227 417131.5 133.111893 12456.615234 135.117355 12351.786133 135.73436 6884.232422 138.091522 13019.852539 140.10701 139523.8125 151.111816 228405.96875 152.106857 15376.62207 152.143234 5862.29834 154.122726 14777.114258 160.414749 6845.060059 168.138763 51431.746094 180.138321 354211.65625 194.154144 13504.833008 194.190979 5183.814453 198.148331 15165.416992 207.502151 6336.85791 208.169662 6599.643555 218.161942 12566.833984 226.216431 34208.367188 236.201111 1787347.5 240.196732 16053.59668 248.229431 6476.76416 264.170288 6868.102051 264.195984 39252.0625 282.206604 490948.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016340163 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C9:2 (delta mass:136.0885) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC=CC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H22N2O4/c1-2-3-4-5-6-7-8-13(18)16-11(14(19)20)9-10-12(15)17/h5-8,11H,2-4,9-10H2,1H3,(H2,15,17)(H,16,18)(H,19,20) INCHIAUX=HPADNSUYGXVARU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340163 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340163 SCANS=1758 55.016357 5050.805176 55.018345 35473.707031 55.054756 43276.65625 56.050129 32018.279297 57.034157 22969.865234 57.07032 8280.359375 59.050049 4462.531738 60.081364 11640.022461 67.054626 243777.234375 69.033859 9142.319336 69.067001 7002.47168 69.070297 51137.796875 71.049553 39745.65625 71.085968 19915.550781 73.028412 4328.916504 74.383125 4417.824707 76.039665 75996.265625 77.03907 5378.956055 79.054474 96173.445312 81.033707 10884.544922 81.070114 147713.46875 82.065506 24665.873047 83.050026 42485.878906 83.060616 546969.75 83.085762 32129.46875 84.044617 954206.3125 84.063957 9642.458984 84.081001 358102.34375 85.028633 148179.734375 85.047821 11495.671875 85.065002 49925.882812 85.084488 10782.238281 85.101311 6990.706543 87.039551 4502.293945 87.044266 34735.3125 91.054344 144845.578125 93.070015 507505.0625 94.073364 21341.222656 95.049232 50119.339844 95.085663 1125082.625 96.088867 38779.511719 97.065018 45043.996094 97.10141 23165.560547 99.044106 27737.025391 99.080292 45188.855469 101.023361 9204.871094 101.071098 625914.125 102.055092 67809.203125 102.074471 7809.9375 105.070129 74667.007812 106.073708 5950.866211 107.049377 37709.773438 107.08567 95747.617188 109.064987 65902.34375 109.101334 664293.1875 110.104851 27457.740234 111.04425 30021.693359 111.080383 24148.519531 113.059937 23986.335938 115.039124 20356.712891 117.070099 63177.089844 119.085678 809456.1875 120.081169 5439.36084 120.089027 30978.566406 121.064804 52900.304688 121.101387 72997.25 121.853752 4592.76709 123.08049 65537.585938 123.116669 22984.867188 125.023727 4851.266602 125.059784 31653.804688 125.096184 46020.011719 127.075356 6809.654297 129.065948 2210678.0 130.050034 4977676.5 131.053726 138749.953125 131.085556 128880.71875 133.064911 26795.726562 133.10144 93861.007812 134.096405 71818.5625 135.044495 9812.427734 135.08075 63633.742188 135.100113 90381.71875 135.117142 36299.375 136.083954 5994.675293 137.060165 34189.058594 137.096237 1260926.5 138.055374 8284.698242 138.099747 62346.800781 139.075409 25420.8125 139.111786 10161.729492 141.07016 7028.659668 141.091095 7997.177246 143.085587 25209.679688 145.06485 22717.132812 145.101547 105703.507812 147.076569 2667920.75 147.115723 57687.824219 148.080383 67204.039062 148.111908 59854.125 149.060364 18911.169922 149.096603 83389.578125 149.115814 115043.765625 149.128525 7268.37793 149.132721 9263.462891 150.118805 21133.208984 151.039337 6264.877441 151.075485 38268.339844 151.111771 23657.064453 153.055618 4817.535645 153.091537 20616.720703 154.122849 738575.5625 155.07132 9960.429688 155.085617 28818.371094 155.106796 9203.630859 155.126236 30547.369141 156.315323 5798.200684 157.088211 5104.313477 157.100769 37178.988281 159.08046 29305.642578 159.116577 68031.234375 161.06012 6178.265625 161.096222 57166.804688 161.133087 31302.128906 162.099442 7835.489258 163.075867 41344.96875 163.111664 61371.304688 163.1483 9031.561523 164.11618 5591.281738 165.055756 7283.995605 165.0914 25198.605469 165.127792 9556.001953 167.070633 8833.180664 167.107162 22472.105469 169.087219 9758.193359 169.101242 30716.828125 171.080917 6028.010742 171.11676 25431.736328 173.096313 103342.90625 173.132751 40232.976562 174.09964 6366.990723 175.075546 8682.916992 175.111679 28053.931641 176.107315 24283.71875 176.126831 6889.697266 177.054901 11884.237305 177.09169 19119.771484 177.110809 55530.65625 177.128067 24871.904297 177.164703 9953.834961 179.082016 57427.621094 179.106857 19016.833984 181.085861 8973.376953 183.080872 6541.853027 183.117706 38765.714844 185.095764 8277.751953 185.13205 19947.005859 187.074783 7057.463379 187.111832 37705.804688 187.148193 62560.496094 189.091049 50940.210938 189.127625 17326.744141 189.164154 7462.94873 191.107056 136748.40625 191.143234 11225.0625 192.138596 23767.25 193.122192 8110.335938 195.065933 8057.709961 198.131439 21771.753906 199.149445 8420.836914 201.091339 35568.597656 201.12767 98606.484375 201.164108 67956.90625 203.070343 39955.046875 203.106705 27191.261719 203.143677 7663.839355 205.085175 36643.863281 205.122574 41730.203125 205.159195 46411.875 207.100845 7811.881348 207.138428 9061.3125 209.117523 30035.474609 211.112289 7507.186035 211.148529 58633.5625 212.147644 28785.615234 213.076431 6344.382812 219.101791 351357.03125 219.134903 55568.53125 219.172272 37887.234375 220.105774 25458.390625 220.134094 97546.59375 221.117508 47154.152344 221.974594 6635.626953 223.097092 24163.900391 223.133728 20977.173828 225.113083 8899.878906 229.087296 9960.844727 229.123535 44547.0625 229.158951 90457.289062 236.127228 6552.848145 237.112076 118957.65625 237.161118 105071.929688 237.196625 91259.375 238.118973 9040.733398 238.143341 114522.757812 239.000107 5910.375977 239.087769 6854.459961 240.142548 39802.445312 246.157471 28522.425781 247.096725 172890.0 247.133255 73355.585938 247.169418 216080.59375 248.102081 9789.399414 248.1297 23608.591797 248.172089 10665.987305 249.111542 7375.866211 254.158295 88415.429688 255.160904 23195.275391 264.123871 9743.326172 264.167542 28453.796875 265.107971 69143.007812 265.152771 124241.5 265.180542 140743.234375 266.138336 395968.28125 267.142609 27479.556641 283.07959 34820.136719 283.165253 1354703.5 283.197784 74834.085938 284.165588 96476.96875 294.444183 5378.123535 301.098389 6848.427734 END IONS BEGIN IONS TITLE=CCMSLIB00016340164 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C13:1 (delta mass:194.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC=CC(=O)NCCCCN INCHI=InChI=1S/C17H34N2O/c1-2-3-4-5-6-7-8-9-10-11-14-17(20)19-16-13-12-15-18/h11,14H,2-10,12-13,15-16,18H2,1H3,(H,19,20) INCHIAUX=CJAWJFVVHNQDOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340164 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340164 SCANS=1759 70.065651 3225.135498 71.049461 14311.697266 71.085793 13445.117188 72.081314 597559.0 73.065323 2557.977783 74.425217 1379.320312 79.054543 21011.941406 81.033691 1188.315796 81.070396 45359.4375 82.495102 1206.070435 83.049492 14323.908203 83.086037 47660.3125 84.044632 4985.791016 85.064499 15372.539062 85.101028 1866.466919 89.060043 7460.043457 89.107155 29466.712891 91.054062 8930.245117 93.069847 35988.488281 95.049576 12982.071289 95.079369 2743.606201 95.085556 68805.609375 97.06485 32445.384766 97.101234 46329.496094 98.060356 37606.59375 99.044029 31041.728516 99.080399 16237.672852 100.075699 2163.219238 101.060104 2826.374268 105.069778 7669.121582 106.974991 1300.202271 107.049538 2097.337158 107.085381 32737.677734 109.065514 12801.322266 109.09449 2536.806885 109.100922 25627.539062 111.044106 1596.124878 111.080879 25197.193359 111.117378 19956.044922 112.075699 8032.672852 113.060135 7048.225098 113.095497 1681.645142 114.091171 3043.435791 117.069252 2076.898926 119.085838 7605.540039 121.065163 2438.130615 121.10183 53488.238281 123.043747 1463.952881 123.080276 9242.057617 123.116272 6876.779297 125.059349 5644.261719 125.097054 12930.084961 126.091118 24207.900391 127.075897 2872.714111 129.070648 1358.132935 131.085754 7328.681641 133.085724 1924.124512 133.101746 6416.106934 135.081146 3158.597168 135.116959 37618.996094 137.059448 1684.917114 137.095993 6007.630859 137.132538 2099.378418 138.128021 8924.025391 139.075241 2713.008789 139.111237 9451.582031 140.107712 8061.254883 141.091293 6249.130859 143.085022 1578.825562 145.101318 8015.783203 147.079285 2372.655029 149.096344 5290.54541 149.132614 6032.410156 151.07579 1668.973633 151.112793 1530.370361 153.091339 1425.627563 154.122437 8538.994141 155.107162 3026.11499 157.101517 1650.072632 159.065948 1981.167358 159.11734 2599.911377 159.443405 1391.077026 161.096558 1585.469238 163.110641 9335.395508 165.090958 2944.109375 167.107193 2509.908447 168.138489 2687.468018 173.131683 2808.893066 175.075333 1352.48999 177.163834 53408.398438 179.105301 1724.15918 181.120636 1665.185791 183.102066 3248.481445 187.112625 1326.622437 195.117355 1416.216309 195.174026 22763.353516 196.168594 1615.758667 201.128952 1372.181152 201.164124 1680.277222 207.100189 1408.39209 212.202332 23911.189453 224.202576 13404.126953 227.128448 3326.909912 229.158157 1773.034424 237.146255 1993.005493 247.132706 2002.040039 247.169983 9544.157227 248.238235 1603.733276 265.144989 6185.88916 265.17627 11706.419922 266.246002 708696.8125 283.097229 6906.083496 283.155975 8032.487793 283.27359 483849.15625 283.309692 1810.836548 293.509979 2564.196777 293.863251 1268.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016340165 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C10:4 (delta mass:146.0738) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CC=CC=CC=CC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C18H21NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h2-13,20H,14-15H2,1H3,(H,19,21) INCHIAUX=AGJKCUXEMLQYOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340165 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340165 SCANS=1760 50.716751 714.047668 53.867363 795.000549 55.054821 2326.03833 56.029213 891.117004 57.070404 1127.261353 62.67577 788.566833 66.217369 887.241089 67.054741 1521.8396 69.07029 4057.937744 70.063774 949.640198 70.065506 4495.398926 71.049652 1014.682678 72.081207 2680.41333 72.632736 846.422852 73.065178 1792.887207 73.827194 869.260254 75.447472 928.7005 79.05442 4797.555664 81.033791 1632.375977 81.070137 5057.067871 82.065353 1558.225464 84.081024 9158.77832 85.065018 2521.962158 86.096504 7683.365723 87.04438 1643.379272 87.63868 962.476501 88.011169 996.650879 90.619865 937.132019 91.054321 8552.84668 91.888168 1650.117432 93.070084 11107.439453 94.065445 1132.126953 94.67894 968.946045 95.04921 1301.365845 95.085625 4546.685547 95.973846 873.720215 96.126114 952.258057 97.06498 3687.679932 97.261589 889.520447 101.059937 2139.682129 102.315086 986.870483 105.070175 11672.333008 107.049492 1653.982178 107.085854 5479.208008 109.065041 1534.007202 109.101562 1693.264282 110.681984 1014.200134 113.060066 1183.852051 113.09639 1105.043213 114.055222 1020.178101 115.075645 12777.99707 116.070961 1311.178589 117.070221 1586.795166 118.909607 1037.312988 119.08593 27379.746094 120.089302 1678.299438 121.06517 69783.109375 121.101486 14082.78125 122.068451 7465.658691 123.044228 2088.10376 123.080772 2052.726318 124.076248 3759.767822 126.05542 3113.077148 126.091583 3302.638184 129.070251 1772.706543 130.065659 7756.487793 130.086761 4339.495117 131.086166 2141.398926 133.065094 2473.06958 133.101715 1926.623169 135.080902 2137.024902 135.117142 1051.173218 136.076202 3823.544922 138.091843 11427.988281 139.07579 1896.243408 139.094849 1136.775635 139.112274 1139.68689 140.107468 2386.523193 140.143677 2542.754883 143.085968 2478.183838 145.101822 2790.0979 147.080887 6374.354492 147.116959 1223.134277 149.059952 2965.615234 149.096405 2218.887939 150.091568 1772.222412 151.075729 1221.84082 154.086761 1124.012207 157.101471 2671.927246 159.117065 11816.798828 160.120605 1145.702271 161.096451 1457.578491 161.132584 2475.059814 163.111847 2059.189209 164.071152 4718.739746 164.107376 2506.869629 165.091232 1140.666992 166.087036 2428.681885 168.102203 3759.437988 171.117188 1039.018555 175.112167 1511.329712 175.148438 1341.94751 179.107803 1123.008179 180.10231 2452.644531 182.118851 1440.053467 184.097824 5934.987793 185.133377 2520.039551 187.14859 1446.438965 189.127304 2248.85791 191.107193 1174.715332 198.112808 1186.722412 203.10759 1706.949707 203.143524 14194.367188 205.086624 1591.195801 205.122757 2455.720703 205.159592 1231.869629 206.118408 1484.209839 210.113037 4485.063965 212.128906 1312.252808 215.971039 1024.94043 221.154007 2924.316406 225.113083 1797.165283 231.10173 1332.421509 231.137756 5636.789551 233.153946 1282.294556 238.144165 1449.972168 239.139999 1453.196533 239.17662 1301.758057 240.102966 1088.2229 241.093811 1420.379272 249.113815 1211.267822 249.126968 1125.597412 249.149063 4701.518066 250.150482 1203.376831 261.579468 1053.117432 266.138916 2160.223389 266.18689 1393.726807 266.21167 1402.206665 267.112335 1607.711792 267.124603 2196.104004 267.138031 2220.268555 267.159546 5640.557617 268.097565 1335.378784 284.091766 2072.195801 284.128296 9138.363281 284.149139 3484.450195 284.164856 15233.436523 284.181915 1653.255493 284.198151 6085.509766 284.222076 9528.19043 285.0755 2003.965088 285.099579 6462.525391 285.123566 2948.085449 285.131561 3049.804199 285.167511 6280.200195 285.18277 4052.419189 285.200684 1202.746216 285.217407 2809.256348 286.107666 5423.612793 286.143097 5202.878418 END IONS BEGIN IONS TITLE=CCMSLIB00016340166 PEPMASS=284.22 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C10:1 (delta mass:152.1181) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) INCHIAUX=YPPFTDJUDAEWHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340166 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340166 SCANS=1761 54.650593 896.434265 60.513832 792.846497 62.091599 866.399597 62.250603 787.485474 63.093826 881.732849 73.707764 885.719482 86.096535 15518.628906 95.085541 1306.244507 109.100624 1265.940796 115.199738 976.618835 118.981888 1027.74292 132.101791 12107.793945 135.116943 1699.692627 141.578873 1150.695068 149.132248 1088.676147 198.928665 1020.99939 220.381226 1083.940552 243.3685 990.666016 249.482132 1244.973022 284.29538 1527.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016340167 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C13:1 (delta mass:194.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H29NO3/c1-3-4-5-6-7-8-9-10-11-12-13-15(18)17-14(2)16(19)20/h12-14H,3-11H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 INCHIAUX=OHLSQCAOUXHAPA-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340167 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340167 SCANS=1762 79.054482 10225.267578 81.070114 38223.382812 82.884048 1390.246948 83.085739 15942.128906 85.065002 2070.982666 86.096657 2827.493408 90.055077 644834.125 91.054146 6573.128906 93.069954 17146.447266 95.085625 73725.820312 97.06498 3092.839111 97.101418 18109.677734 97.106857 1969.704712 99.08033 2872.962158 107.085724 15119.270508 109.101517 27039.460938 111.08017 2298.020996 111.116859 3345.437744 120.080734 20475.175781 121.101395 55141.511719 123.116699 5635.842773 125.095352 1838.600098 132.102051 3001.211426 135.116882 20657.994141 137.132889 1696.467285 139.111389 2765.956055 166.0867 8721.563477 177.163834 28567.40625 195.174057 14746.396484 224.200531 10066.208984 238.216782 11113.264648 266.211304 3314.484131 284.117981 1950.900635 284.221802 76967.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016340168 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C10:1 (delta mass:152.1204) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) INCHIAUX=YPPFTDJUDAEWHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340168 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340168 SCANS=1763 55.054768 364722.34375 57.033928 336647.40625 57.070507 116313.140625 59.710815 49480.851562 67.054688 1438439.625 69.070312 3160729.75 71.049606 196568.140625 72.08123 192308.21875 76.556801 55953.964844 79.050171 98409.414062 79.054565 1187914.875 81.070206 720201.625 83.049278 99874.734375 83.085754 458584.53125 85.065201 79068.804688 86.096672 41531808.0 91.866966 87731.070312 93.070068 2082706.5 95.085716 434325.34375 97.065018 1247343.0 107.085693 2074986.25 107.092979 103824.3125 109.10154 289766.15625 111.080849 310146.40625 118.086319 158488.78125 131.254776 67830.367188 132.102127 32579838.0 135.116989 5031829.5 153.12764 959860.9375 216.84082 61847.621094 227.923126 88321.484375 238.2173 1661892.5 266.212402 249468.3125 284.222534 3609629.75 END IONS BEGIN IONS TITLE=CCMSLIB00016340169 PEPMASS=284.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C11:1 (delta mass:166.1363) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-12-14(18)17-15(13(2)3)16(19)20/h11-13,15H,4-10H2,1-3H3,(H,17,18)(H,19,20) INCHIAUX=IJBVQDPUQIGXEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340169 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340169 SCANS=1764 79.05455 57027.753906 80.057922 2259.816406 81.070175 232639.53125 82.073471 5283.975098 83.049644 9759.259766 83.0858 470570.65625 84.089249 2567.26416 85.065033 61802.660156 85.101212 2497.064941 86.060257 130257.851562 87.044235 4246.714355 89.059982 4884.16748 90.054863 1964.383789 90.063332 3489.175781 91.054474 15032.131836 92.057922 2066.614014 93.070084 258629.859375 94.073196 4400.310547 95.049164 8622.148438 95.085701 266809.15625 96.088989 8595.462891 97.064995 163661.140625 97.101387 136224.171875 98.060143 9771.360352 98.98439 4771.594727 99.044304 4823.0625 99.080612 17224.355469 101.059921 20886.310547 102.055046 4030.187744 104.070816 15712.075195 105.070206 10576.816406 106.073235 3199.180908 107.085716 250446.078125 108.089195 6209.879395 109.065102 11726.724609 109.101418 132569.125 110.104645 5860.154297 111.080688 31492.482422 111.117058 9590.87793 113.060104 3121.866699 113.096321 4676.626953 114.09948 2219.121094 115.075371 5269.22998 117.054893 7885.16748 117.069733 2788.159912 118.086479 142674.046875 119.085777 22155.486328 120.08876 3858.387207 121.064873 8634.672852 121.101418 175912.59375 122.068352 4469.494141 122.104507 6722.07666 123.08065 5686.51416 123.117065 54787.417969 124.120316 5056.680176 125.059959 5095.210449 125.096313 9964.890625 126.06382 2842.756348 126.099312 2749.468506 128.070755 17627.242188 130.086731 12571.78418 131.08551 4728.77002 132.089249 4581.763184 133.086639 2515.474121 133.101685 12529.046875 134.071426 3132.837158 134.10466 4885.203613 135.080658 7370.171387 135.116623 9604.908203 135.63884 2156.625977 136.083679 6019.413086 136.121231 3829.240479 137.096603 3602.638184 137.132645 3352.011475 139.075333 4030.665527 139.111816 5681.672852 139.148392 3987.277588 140.070786 16249.525391 141.09111 20557.943359 145.101822 2290.608887 146.105164 5142.970215 147.116928 8242.018555 148.120743 4083.980225 149.132797 858259.8125 150.136032 2190.876953 151.112198 3375.75708 153.09169 3171.706543 156.088837 2593.151611 157.101349 4223.077148 158.104858 3243.273682 159.104523 2222.941895 159.116684 12130.75 160.08522 2457.10376 160.120148 7665.200684 161.133026 2430.673096 164.115387 2106.626953 164.152451 7280.421875 165.127747 2968.279053 167.143356 440887.9375 171.11734 2602.19458 173.132919 8634.141602 174.099609 2080.424316 174.136688 10884.199219 175.112076 10249.708008 175.14827 15929.851562 177.127792 4983.490234 178.167465 2341.98999 182.104248 2896.199463 183.116928 2389.843262 184.120255 3935.695557 184.169785 5528.486816 188.151764 6147.054199 189.163879 11549.470703 190.16716 2598.433105 192.146469 6187.65332 193.122818 2853.427734 196.16983 60792.394531 197.133606 3570.755371 198.136261 4150.168945 199.147339 10028.964844 201.127502 2506.72583 202.131332 12378.412109 206.127838 2443.859863 206.162781 9953.90918 210.185593 101790.289062 214.180496 4576.444824 217.159866 15012.481445 219.139221 3136.883789 220.141632 9135.092773 224.113541 4150.708984 224.152985 4649.243164 224.176559 3749.929688 224.201324 25595.107422 225.127701 7776.268066 225.221069 7071.745605 234.156982 8320.866211 235.170181 15129.791992 238.166168 5556.138672 238.188828 2936.868652 242.158478 2199.768311 242.248123 63228.277344 243.138397 14944.6875 243.175858 5489.172363 248.173203 2646.168945 249.185349 11198.767578 252.196365 1907742.125 256.173615 5813.44043 266.158569 6189.92627 266.186768 3875.202393 266.215363 12217.798828 266.247803 2661.5625 267.195374 4537.250488 284.133942 8842.783203 284.168915 23930.013672 284.222595 187289.875 284.331696 485058.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016340170 PEPMASS=285.18 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C9:1 (delta mass:138.1038) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H24N2O4/c1-2-3-4-5-6-7-8-13(18)16-11(14(19)20)9-10-12(15)17/h7-8,11H,2-6,9-10H2,1H3,(H2,15,17)(H,16,18)(H,19,20) INCHIAUX=QMDLWGUFLFIUDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340170 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340170 SCANS=1765 53.733849 2631.322998 53.854927 2886.657227 55.018299 19095.585938 55.054668 91189.757812 55.057087 5524.315918 56.049866 26571.423828 57.033852 12859.579102 57.07032 5871.38623 60.081173 5412.400391 61.039997 6901.265137 62.378597 2705.480469 67.054573 26929.925781 69.033615 27064.912109 69.070137 914222.0 70.073524 23865.666016 71.049217 4554.339844 73.576782 3054.11377 73.724701 3023.650879 79.054359 39005.691406 81.069931 144984.5 83.049515 68717.914062 83.06041 516613.625 83.085442 7025.193359 84.044403 1299546.375 85.028412 86796.421875 85.047707 18599.322266 86.06015 4433.049805 91.0541 18914.25 93.069809 104782.617188 95.049194 6508.634766 95.085365 112258.09375 97.064705 74192.382812 97.101044 107289.421875 100.075676 6292.500977 101.070862 554948.125 102.054703 63787.6875 102.074158 14372.352539 105.069672 21591.669922 106.263725 3670.229004 107.048851 30231.912109 107.085869 4029.145752 109.06488 3714.964844 109.10112 3877.456543 111.044136 51520.332031 111.080292 3222.760742 111.116692 308868.03125 112.119972 6621.765625 114.127907 3299.671631 114.991997 3474.801025 115.005753 3545.077148 115.819435 4513.888184 117.069618 5340.588867 119.049088 7210.132324 119.085449 15477.90332 121.065002 5399.243164 121.101128 148432.96875 122.104149 4345.119629 123.080421 13903.444336 125.09655 4916.984375 129.055115 95754.039062 129.065659 1491329.375 130.049774 5897795.5 131.05336 172054.46875 131.085373 22464.90625 133.064682 28588.015625 133.101181 3436.603516 135.080276 13308.076172 135.11673 4575.589844 137.059845 5778.043457 139.111603 1316182.875 140.114853 67334.992188 143.084915 4388.340332 145.101212 29263.222656 147.076279 2065805.125 148.080063 57375.03125 149.059937 4890.326172 151.076202 4437.597168 155.070709 7829.449707 155.085251 4772.762695 156.138275 615440.0 157.142059 30376.472656 159.116791 5793.647949 161.096069 4595.473145 161.132965 6774.606445 163.111633 5875.07959 169.100876 14592.935547 171.081024 3906.572754 173.095612 23458.691406 176.115387 3283.039551 180.084106 6629.572266 187.111633 19984.404297 189.090515 5274.508301 191.106445 62873.011719 194.153549 100417.65625 203.179016 4237.109863 205.121979 8018.700684 207.100632 4150.853516 213.12674 3800.460205 215.106918 32015.712891 222.148941 100191.898438 223.153 6601.231934 231.136368 5425.944336 233.117142 53691.734375 235.926559 3513.564697 239.175201 99140.171875 240.159058 124093.90625 240.181793 5248.328125 241.163254 6875.058594 249.146896 4127.393555 249.184601 6040.299316 250.142242 3425.782227 251.127441 74976.820312 267.171051 56310.226562 268.153656 377616.78125 269.158569 34569.460938 277.885468 3878.780029 285.180237 967328.8125 286.178955 73654.671875 302.826416 4299.655273 END IONS BEGIN IONS TITLE=CCMSLIB00016340171 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C12:0 (delta mass:182.1665) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NCCCCCN INCHI=InChI=1S/C17H36N2O/c1-2-3-4-5-6-7-8-9-11-14-17(20)19-16-13-10-12-15-18/h2-16,18H2,1H3,(H,19,20) INCHIAUX=CWTPAIMKFUXMBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340171 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340171 SCANS=1766 54.695812 1231.971924 55.054668 36967.882812 56.297279 1140.87207 56.965099 1488.564331 57.067535 4274.97998 57.070312 93632.5625 57.073067 3661.283936 58.073872 1595.441895 60.081268 2977.940918 65.666946 1250.322754 67.054543 56814.902344 67.057922 2590.619629 68.057739 1593.134766 69.070152 121426.679688 70.073441 1710.967529 71.049263 11597.02832 71.085762 65930.773438 71.089615 2955.164307 79.054474 8075.579102 81.069977 92677.507812 82.07309 2263.175537 83.085602 84367.242188 84.080971 9003.850586 84.088676 2929.145264 85.028435 6678.691895 85.064911 8432.813477 85.101257 44161.007812 86.096458 1949750.375 87.099701 46175.027344 89.059921 6368.411621 91.054169 1731.530396 93.069649 10990.949219 95.085449 147475.578125 96.088943 6878.73584 97.101135 72574.289062 98.104576 2522.25708 98.975159 2593.392334 99.080849 2596.406982 99.116608 2299.325684 103.12291 200446.375 104.126396 6245.905762 105.069939 1847.673584 105.98391 2647.124512 105.99015 1812.147095 107.085381 8531.573242 109.065292 1644.305908 109.101151 119967.289062 110.104752 3740.891602 111.116966 19112.210938 115.050507 2408.707275 116.985359 2298.451904 117.07988 1744.795776 119.085533 4153.194336 121.10099 7025.677246 123.080338 2300.786133 123.11673 43942.699219 124.119888 1614.053345 125.132324 6875.914062 126.503052 1766.178955 130.086319 2598.273682 133.100281 5933.399902 134.996109 2836.691895 135.079758 1897.313477 135.116547 1895.840454 137.095596 2084.672363 137.132294 7569.153809 137.517258 1656.823975 145.064301 1841.505615 147.116898 1846.537109 149.132965 4054.688232 151.147583 3833.912842 154.760773 1757.4823 161.132019 2627.884521 165.164291 11704.603516 178.008057 1728.733521 183.174179 117424.71875 184.176331 5709.74707 189.163345 2092.697021 192.757462 1661.606812 193.157516 2140.624023 195.137283 17228.75 200.200531 29512.541016 205.000656 2135.272461 212.200912 15608.813477 236.142288 1918.423584 240.232025 10578.794922 243.11264 2464.568848 244.936035 2452.412842 245.123871 2455.372559 253.146896 2348.843262 268.263062 515020.65625 269.173401 14029.800781 269.266357 41965.332031 284.285828 6638.257812 285.28949 1709952.0 286.143646 2301.779297 286.292877 155469.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016340172 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C10:3 (delta mass:148.0896) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C18H23NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h4-13,20H,2-3,14-15H2,1H3,(H,19,21) INCHIAUX=NRHIPGYIEIEODN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340172 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340172 SCANS=1767 52.17189 7112.066406 53.039635 9972.027344 55.055172 66976.476562 61.892872 7633.609863 67.055115 67979.304688 69.034431 51998.632812 71.050179 76400.53125 77.039429 12392.753906 79.05513 476438.25 81.070778 125791.445312 83.050011 167980.40625 91.05497 99338.164062 93.070633 719231.8125 95.049736 37694.53125 103.054726 67393.703125 105.070114 63352.335938 107.049767 117949.445312 107.086273 224413.78125 116.673241 9781.463867 121.065269 1848981.625 121.10154 234129.75 123.117134 51956.957031 131.085831 59357.941406 136.075851 11137.918945 138.091599 56850.9375 149.096436 235258.90625 151.261444 8062.792969 164.070969 59436.066406 166.123016 10780.140625 180.392746 8253.681641 286.180664 642496.875 END IONS BEGIN IONS TITLE=CCMSLIB00016340173 PEPMASS=286.202 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C12:1 (delta mass:180.1524) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C15H27NO4/c1-2-3-4-5-6-7-8-9-10-11-14(18)16-13(12-17)15(19)20/h10-11,13,17H,2-9,12H2,1H3,(H,16,18)(H,19,20) INCHIAUX=OKOCSFQYQHQUAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340173 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340173 SCANS=1768 79.052696 474.387604 79.05336 1394.447754 79.054031 3698.780518 79.054695 5777.214844 79.055359 5855.107422 79.05603 3785.087158 79.056694 1498.210449 79.057365 518.573547 81.067787 732.688293 81.068481 3278.643311 81.069176 11804.507812 81.06987 22575.023438 81.070557 32953.425781 81.071251 29521.591797 81.071945 18004.910156 81.072639 7453.782227 81.073326 1610.003174 81.07402 204.972443 83.083298 542.939331 83.084015 2396.130615 83.084732 8497.693359 83.085457 16750.544922 83.086174 25086.84375 83.086891 23367.277344 83.087608 14448.466797 83.088326 6196.130371 83.089043 1395.58252 83.089767 232.602051 85.063835 726.463867 85.064583 1793.644897 85.065323 2619.709473 85.066071 2640.09082 85.066811 1891.491089 85.067558 916.812134 87.042885 989.96875 87.043655 1669.494141 87.044426 2015.225342 87.045197 1826.676392 87.045967 1221.290039 88.035652 778.437439 88.036438 1060.920898 88.037224 4027.371826 88.038002 15678.223633 88.038788 36944.683594 88.039574 60003.976562 88.040352 66684.976562 88.041138 45911.382812 88.041924 24253.783203 88.042702 7317.246094 88.043488 2102.661865 88.044273 1013.609985 91.689262 848.353699 91.690102 1708.023926 91.690933 2243.010986 91.691765 2054.131104 91.692596 1271.045898 93.067802 691.678528 93.068657 3213.702637 93.069504 6469.524414 93.070358 9705.930664 93.071205 9051.664062 93.07206 5604.015625 93.072914 2436.87207 93.073761 464.832184 95.08255 420.89386 95.083427 2276.043213 95.084305 7840.869141 95.085182 15172.641602 95.086067 22472.041016 95.086945 20981.40625 95.087822 13174.946289 95.088699 5916.373535 95.089584 1378.96582 95.090462 99.000099 97.063416 1445.532227 97.064323 2660.598877 97.065231 3456.649414 97.066139 3328.291016 97.067047 2378.915283 97.067947 1197.822632 97.098633 908.301025 97.099541 4568.781738 97.100449 9969.236328 97.101349 15719.758789 97.102257 15885.0 97.103165 10348.15918 97.104073 5148.630859 97.10498 1544.123291 97.105888 339.555481 99.078842 1449.991699 99.079773 2904.171631 99.080711 3976.078613 99.081642 3927.994141 99.082581 2792.539307 99.083519 1356.713013 106.041832 958.258179 106.042862 2588.979004 106.0439 7277.177246 106.044937 11574.729492 106.045975 14542.664062 106.047005 44318.3125 106.048042 156281.75 106.04908 324936.59375 106.050117 505171.90625 106.051147 508229.625 106.052185 328834.03125 106.053223 160049.125 106.05426 45520.070312 106.055298 14859.827148 106.056328 11959.74707 106.057365 8186.895508 106.058403 3880.491455 106.059441 1778.639404 107.082039 466.915314 107.083092 2357.126953 107.084137 7456.427246 107.08519 12893.092773 107.086243 16777.0625 107.087296 13052.109375 107.088348 7556.641602 107.089394 2446.344727 107.090446 461.742523 109.099709 829.391541 109.100792 1914.164795 109.101875 2549.987549 109.102951 2266.495117 109.104034 1318.396118 111.078262 897.487671 111.079376 2178.81665 111.080482 4659.844727 111.081596 5190.928223 111.082703 2841.748291 111.083817 1542.368286 111.08493 584.158447 121.095886 279.417328 121.097145 1540.344482 121.098412 6743.703613 121.099678 16501.068359 121.100937 27026.148438 121.102203 30180.136719 121.10347 20750.433594 121.104736 10871.890625 121.105995 3215.078613 121.107262 828.971069 125.094154 1219.203979 125.095482 2081.546875 125.096809 2497.109375 125.098137 2187.204834 125.099464 1375.685669 135.113846 934.641235 135.115326 2303.572021 135.116821 3441.062012 135.118317 3487.806641 135.119797 2417.053223 135.121292 1044.764526 163.141205 990.642639 163.143173 4904.242676 163.145157 13378.505859 163.147125 22527.25 163.149109 26981.40625 163.151077 19424.46875 163.153061 10628.364258 163.155029 2993.510742 163.157013 532.880615 172.030975 1260.303833 172.033112 1896.890503 172.035263 2088.732178 172.037399 1759.228271 172.039536 1116.289917 181.150116 95.889549 181.152435 2247.324951 181.154755 6464.225586 181.157059 10916.876953 181.159378 12743.432617 181.161682 9074.358398 181.164001 4950.376953 181.166306 1504.688354 181.168625 189.666199 196.395203 864.595947 196.397827 1693.754883 196.400436 2191.389404 196.403046 1986.465332 196.405655 1196.465698 206.327011 785.451843 206.329819 1660.783936 206.332642 2152.159912 206.335449 1880.502808 206.338257 1062.488037 211.73262 1357.11377 211.735535 2001.648193 211.738464 2195.972412 211.741379 1835.330566 211.744308 1110.05835 222.179947 773.431213 222.18309 1680.190063 222.186234 2161.359619 222.189377 1838.98291 222.19252 1009.573669 225.865814 1164.646362 225.869034 2045.561646 225.872253 2400.835205 225.875473 2006.733643 225.878693 1158.901611 268.173431 452.9021 268.177612 1523.569336 268.181763 5670.184082 268.185944 11638.662109 268.190094 17749.6875 268.194275 16916.068359 268.198425 10537.100586 268.202606 4621.533691 268.206757 1035.051514 269.16748 1120.452026 269.171661 2127.124023 269.175842 2569.139893 269.180023 2091.718506 269.184235 1085.281494 286.181763 796.009583 286.186371 1859.64209 286.190948 6427.975098 286.195557 14189.422852 286.200134 22517.96875 286.204742 23334.896484 286.20932 15070.06543 286.213928 7137.467773 286.218506 1766.967041 286.223114 522.533325 301.491425 1065.879761 301.496399 1790.545166 301.501343 2102.987061 301.506317 1772.135376 301.511292 1005.713928 306.254242 1283.310181 306.259338 2027.089844 306.264435 2329.221924 306.269501 2033.704468 306.274597 1306.687012 END IONS BEGIN IONS TITLE=CCMSLIB00016340174 PEPMASS=286.202 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C11:1 (delta mass:166.1369) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H27NO4/c1-3-4-5-6-7-8-9-10-11-13(18)16-14(12(2)17)15(19)20/h10-12,14,17H,3-9H2,1-2H3,(H,16,18)(H,19,20)/t12-,14+/m1/s1 INCHIAUX=MCZGFTBOBHDELN-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340174 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340174 SCANS=1769 76.715805 932.12439 76.716446 1585.641479 76.717079 1850.626465 76.71772 1635.932861 76.718361 1109.981689 77.093857 1230.592163 77.094505 1862.496704 77.095146 1961.345093 77.095787 1466.709839 77.096428 721.3349 79.052696 421.598053 79.053368 1478.174561 79.054031 3090.5 79.054703 4369.20752 79.055367 4437.038574 79.05603 3262.927246 79.056702 1687.769653 79.057365 614.902466 81.068459 808.691284 81.069153 2077.033447 81.069839 4410.09375 81.070534 6730.915039 81.071228 6108.125977 81.071922 3682.068604 81.072609 1266.971313 81.073303 413.104156 81.345406 910.65564 81.3461 1567.702759 81.346794 1899.981323 81.347496 1664.973633 81.34819 1005.68689 83.083961 720.677185 83.084679 2380.758057 83.085396 4850.161621 83.086113 7445.721191 83.08683 7587.520508 83.087555 4923.187012 83.088272 2387.400391 83.088989 357.035248 84.043961 1032.535889 84.044693 1640.184814 84.045425 1799.534058 84.04615 1422.494751 84.046883 759.869263 85.064583 1329.226807 85.065331 1939.459106 85.066071 2005.264771 85.066818 1452.752197 85.067558 637.724487 89.898056 1010.570801 89.898865 1647.724731 89.899673 1897.563354 89.900482 1614.545288 89.901291 976.910583 93.067009 179.442749 93.067856 1128.45105 93.06871 4410.561035 93.069557 8721.088867 93.070412 12926.212891 93.071266 11793.459961 93.072113 7194.700195 93.072968 2960.473633 93.073822 547.385315 95.083397 920.985413 95.084274 3540.593506 95.085152 6918.272461 95.086037 10219.702148 95.086914 9250.501953 95.087791 5603.64502 95.088669 2282.924072 95.089554 343.072937 97.062515 854.722473 97.063423 2291.348633 97.064323 4586.711426 97.065231 6681.661621 97.066139 5728.47998 97.067047 3362.844238 97.067955 1266.526367 97.068863 473.285431 102.050438 2029.593872 102.051414 3017.213867 102.052399 9857.206055 102.053375 34271.128906 102.054352 68243.914062 102.055328 103305.585938 102.056305 99024.703125 102.057289 62551.125 102.058266 28747.867188 102.059242 7818.525879 102.060219 2362.184326 102.061195 1839.952026 102.062172 695.099609 107.082016 286.9888 107.083061 1801.465454 107.084114 5792.810059 107.085167 10075.648438 107.08622 12730.391602 107.087265 9459.116211 107.088318 5247.14209 107.089371 1498.151733 107.090424 285.16684 109.098633 1045.939941 109.099716 2530.957031 109.1008 4015.131348 109.101875 4511.775879 109.102959 3635.728027 109.104042 2019.092529 109.105118 722.823914 115.139366 835.102966 115.140533 1638.314697 115.141708 2120.563232 115.142883 1905.488281 115.144051 1147.183838 120.057411 343.276672 120.058662 2517.322021 120.059906 3435.48584 120.061157 11056.379883 120.062401 41403.039062 120.063652 126705.515625 120.064903 217682.21875 120.066147 283433.21875 120.067398 220749.328125 120.068642 129465.953125 120.069893 43470.238281 120.071136 12232.628906 120.072388 4530.564941 120.073639 3766.752197 120.074883 643.878601 121.097244 601.129639 121.098511 1276.949585 121.099777 3777.254639 121.101036 6482.21582 121.102303 7437.227539 121.103569 5144.498535 121.104828 2649.279785 121.106094 691.661072 149.125 648.058228 149.126724 2119.630371 149.128464 8276.582031 149.130188 19631.25 149.131912 31963.447266 149.133636 35422.457031 149.135361 24097.810547 149.1371 12399.974609 149.138824 3266.740234 149.140549 595.269653 167.136414 166.878006 167.138474 1819.967896 167.140518 4585.37207 167.142563 7645.292969 167.144623 8117.396484 167.146667 5276.844238 167.148712 2576.302734 167.150772 627.087524 222.176819 637.694031 222.179962 1677.810059 222.183105 2687.161621 222.186249 2992.425781 222.189392 2354.317383 222.192535 1229.906616 240.186722 963.155701 240.190247 2200.276611 240.193787 3393.784668 240.197311 3677.541016 240.200836 2804.556885 240.204376 1387.623291 245.101501 878.664246 245.105148 1741.799805 245.10878 2138.564453 245.112427 1679.942871 245.116058 676.270569 251.120865 708.562683 251.124649 1711.463501 251.128418 2397.69458 251.132187 2277.018555 251.135971 1467.873657 268.176544 659.452759 268.180725 3968.043701 268.184875 8596.428711 268.189056 13456.801758 268.193207 13103.586914 268.197388 8331.039062 268.201538 3901.154053 268.205719 1161.811646 268.209869 791.061951 269.129791 1266.075195 269.133972 2231.888672 269.138153 2549.868164 269.142365 2006.375488 269.146545 1048.402588 286.182098 520.599365 286.186676 1637.716553 286.191284 5253.288086 286.195862 11081.889648 286.20047 17371.416016 286.205048 18280.779297 286.209656 12094.420898 286.214233 6037.825195 286.218842 1408.147095 END IONS BEGIN IONS TITLE=CCMSLIB00016340175 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C10:0 (delta mass:154.1347) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) INCHIAUX=KDQCSJBLQLMYLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340175 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340175 SCANS=1770 70.43438 796.173401 75.474785 859.09375 77.691284 946.026917 83.25045 1021.338623 83.502235 918.189087 85.028572 1146.800781 86.096527 9247.003906 98.180389 993.615479 103.043243 916.908264 106.216568 1022.373962 119.232918 1122.991821 132.101868 6574.649902 222.900558 1526.168701 240.910431 5479.042969 300.265442 1045.246948 END IONS BEGIN IONS TITLE=CCMSLIB00016340177 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C10:0 (delta mass:154.135) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) INCHIAUX=KDQCSJBLQLMYLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340177 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340177 SCANS=1772 69.070076 1582.803833 70.634438 846.61676 71.637901 900.467407 71.974129 863.14325 78.59446 893.493958 81.069939 977.157593 84.080826 941.95874 85.028641 6076.621094 86.096451 16907.035156 90.407166 995.813721 93.5326 1012.032593 95.085663 1226.407349 99.95797 955.067261 109.101151 2284.55835 132.102066 13077.12793 133.101105 2659.625 141.127792 8628.512695 163.925568 1101.099731 169.122452 8298.157227 186.148895 4358.40625 240.908859 1768.484253 267.513885 1103.704956 286.2005 1364.427124 END IONS BEGIN IONS TITLE=CCMSLIB00016340178 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C10:0 (delta mass:154.1351) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) INCHIAUX=KDQCSJBLQLMYLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340178 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340178 SCANS=1773 86.096931 809.0 95.086601 296.0 105.065712 196.0 109.10112 178.0 117.069206 102.0 123.115883 187.0 129.069824 118.0 131.085159 239.0 132.099976 584.0 133.101746 565.0 134.102539 112.0 143.084045 106.0 155.139053 98.0 159.116577 87.0 187.145691 83.0 191.177902 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340179 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C10:0 (delta mass:154.1352) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) INCHIAUX=KDQCSJBLQLMYLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340179 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340179 SCANS=1774 50.626282 712.023132 59.635342 793.200623 71.08567 1350.384399 80.483978 925.389099 84.960724 975.467224 85.028549 2137.241211 86.096382 19364.5625 94.036568 1130.673218 116.827194 1124.754639 132.101761 16260.501953 141.127258 1397.989624 240.910172 5338.532715 258.073181 1082.62146 294.645569 1297.495361 END IONS BEGIN IONS TITLE=CCMSLIB00016340181 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C13:0 (delta mass:196.1824) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H31NO3/c1-3-4-5-6-7-8-9-10-11-12-13-15(18)17-14(2)16(19)20/h14H,3-13H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 INCHIAUX=LPXFRIFRJBSPNJ-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340181 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340181 SCANS=1776 76.035568 2062.761719 76.039925 80344.796875 76.076309 444937.3125 77.043121 1534.333008 77.079491 12760.914062 77.402733 2571.854492 79.05481 5406.191406 81.070442 65635.0 82.07373 5148.375977 83.086006 37354.175781 84.089264 2097.962646 85.065323 9029.321289 85.1017 92119.476562 86.060562 5997.178711 86.105141 7070.736328 88.07621 673974.875 90.055428 2619787.75 91.052734 9334.759766 91.058624 92413.09375 92.059975 3190.848877 93.070335 8612.701172 95.085938 149725.453125 96.089386 11808.15918 97.065262 1977.675049 97.101585 48665.207031 98.105003 2343.902588 99.080902 5381.664551 99.117485 1674.23584 103.561371 1754.554199 104.070801 11280.567383 106.086578 1313669.375 107.085701 7989.908203 109.065582 1830.538452 109.101379 85996.726562 110.104927 9204.870117 111.081001 2369.040039 111.117149 15928.348633 112.916542 1278.330322 119.085884 3002.400391 121.101418 5957.193359 123.116936 41811.3125 124.120392 5182.902832 127.112488 2070.074219 129.070129 1614.322876 129.443298 1348.960571 131.048889 1606.362915 131.085892 1510.087402 133.101379 8822.100586 135.043686 1336.700928 135.116592 6069.154785 137.132187 14474.251953 141.091415 1653.582397 143.085892 1608.887573 145.031067 1524.396484 145.100937 2057.489258 147.116455 2532.959717 149.059494 6120.355957 149.132584 1884.28479 151.111038 2326.431396 157.10144 1982.627441 171.116638 5654.535645 175.111969 2727.783447 179.179398 2823.993408 183.117233 1530.166748 183.173843 3309.427734 185.096436 1948.734497 185.132294 5569.462402 197.189926 30041.083984 198.193741 5761.257324 199.148331 1712.47229 200.151199 1418.396973 207.209991 1816.958618 207.333649 1530.743774 209.132843 1944.366821 211.205612 12850.905273 212.209549 2097.579346 223.205719 5859.813477 226.216644 7152.056641 227.200302 312916.5625 233.724854 1888.943237 240.174438 3029.08374 240.231857 37390.28125 241.159073 1906.864502 241.194489 6933.46875 241.235107 15669.449219 251.200104 8313.314453 259.204376 6279.976562 268.23233 4483.553711 268.262878 59254.117188 269.189026 8443.082031 269.212311 6487.848145 269.244904 38893.042969 269.267639 6737.796387 270.242462 54182.550781 285.289551 18651.804688 286.183746 19700.316406 286.237549 57081.929688 286.273712 106617.109375 286.308289 13660.636719 287.199951 73742.046875 287.239197 18085.691406 287.276337 27235.898438 287.30899 3544.259033 288.163239 7662.30127 288.2005 13286.248047 288.252991 275850.625 END IONS BEGIN IONS TITLE=CCMSLIB00016340182 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C10:0 (delta mass:154.1356) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) INCHIAUX=KDQCSJBLQLMYLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340182 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340182 SCANS=1777 79.054878 6559.774414 81.070381 63540.8125 82.0737 7128.791992 83.049698 5488.188477 83.086082 14812.873047 85.065254 10771.361328 85.096489 1294.180298 85.101654 46687.789062 86.060493 51983.722656 86.096901 1047132.9375 87.044533 4811.978516 87.063644 1528.091064 87.094452 2842.460205 87.100136 64101.449219 90.055542 2086.165283 90.488388 1188.674683 91.054626 4932.741699 93.070259 12175.162109 95.049339 4470.521484 95.085876 77955.390625 96.089233 8132.188477 97.065186 7244.108887 97.101791 9876.601562 99.044395 1901.942627 99.080444 8422.495117 101.060303 2520.675049 104.071121 9534.077148 105.070152 7488.758789 106.086624 2641.636475 106.262146 1284.123779 107.085617 15321.351562 108.300552 1225.38562 109.065186 5062.237305 109.101463 21999.248047 111.044228 2556.218018 111.08075 8988.786133 111.117302 1692.418945 113.05957 4977.799316 113.09584 1225.972046 115.039085 2296.230225 115.075058 1412.235718 118.086365 35545.398438 119.085083 10583.886719 120.000366 1135.397583 121.064812 1799.758911 121.101212 14998.266602 122.104469 1470.547729 123.080467 2593.612305 123.116974 6451.17041 125.05999 1370.196777 125.096046 10058.239258 125.132195 1525.359375 127.075294 5618.519531 127.111679 8133.282227 128.070923 1355.95166 129.054947 1702.607788 131.08551 6178.242188 132.101868 801077.8125 133.105682 56650.328125 134.105881 2428.397461 135.080276 5948.361816 135.116577 11913.011719 137.096069 2686.755127 137.132675 11539.849609 138.135666 2186.021729 139.111115 1664.426147 141.126694 1987.383667 143.085526 2457.805664 143.665894 1156.109131 145.100861 8394.926758 147.116287 8319.810547 149.096481 2781.4375 149.132507 8583.585938 151.111359 2088.492188 153.090408 2464.275146 153.128143 2431.099365 155.10614 1324.540527 155.142776 48702.511719 155.155594 1754.052612 156.146454 10660.43457 157.101318 6708.37207 159.080231 1999.537842 159.116653 7900.683105 161.061142 1287.430542 161.0952 1548.58374 161.132278 2528.076172 167.106628 1521.792114 167.142212 1477.759033 169.100647 1677.199829 171.080139 2649.640381 173.096375 2234.291992 173.132584 5169.012207 175.111389 2328.0354 175.148178 2445.910645 177.089844 1402.195557 177.163376 2716.923584 185.095932 2189.413574 185.132294 5259.311035 187.11261 1590.289917 187.148392 2820.547363 189.126862 2209.415771 189.163422 2624.139404 191.106705 1559.641846 191.179413 2261.204346 195.11644 2752.447998 199.148331 2635.95459 201.053238 1392.308838 201.12677 1316.578491 201.163483 1613.595215 203.143417 1428.470581 205.194763 2967.727051 209.131989 2832.186279 211.147018 1411.935791 213.090088 2514.328613 213.12706 2311.930664 213.163712 1330.721802 215.178986 5705.760742 217.158463 2610.264648 217.194656 2391.345947 222.189972 1437.836426 225.165039 1595.963501 225.220856 1919.475952 227.142563 2478.321289 227.178726 2261.10791 227.199066 1702.19043 229.15892 2903.435059 233.189056 2737.565186 235.20607 1814.818359 239.200516 15751.439453 240.204025 10270.641602 240.231979 55981.4375 241.1577 2400.441406 241.195312 6532.556152 241.233994 13417.873047 242.235825 1606.373169 251.177826 2524.079346 251.200577 22987.679688 252.203766 4330.768555 259.205353 17741.978516 260.20755 2182.708008 267.196869 2091.979248 268.199219 3804.477783 268.227051 14197.879883 269.153442 5059.677246 269.188904 12297.608398 269.211761 5145.169434 270.189484 1495.472168 285.184174 2550.281738 285.290649 2827.18335 285.333954 12144.961914 285.834564 1161.717529 286.186523 4030.855469 286.237274 24409.689453 286.310638 22465.873047 286.338623 2715.093506 287.166656 3275.010742 287.19989 64970.753906 287.23703 9072.862305 287.313354 5589.924805 288.169708 1204.307983 288.202118 13293.800781 END IONS BEGIN IONS TITLE=CCMSLIB00016340183 PEPMASS=286.238 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C10:0 (delta mass:154.1361) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) INCHIAUX=KDQCSJBLQLMYLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340183 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340183 SCANS=1778 53.1315 151280.09375 56.050026 180276.765625 56.978718 206754.6875 57.070438 6751186.0 60.522984 172306.984375 67.054626 1757170.375 69.070312 1607973.125 71.085922 11498339.0 72.081062 465525.0625 75.417488 170865.4375 81.07016 4710826.5 81.074646 337588.25 83.085922 330167.6875 85.064934 194755.46875 85.101425 5993558.5 86.096649 147496816.0 88.976334 159192.375 95.085686 5946705.5 118.086891 239687.40625 130.182571 171941.59375 132.102097 90824440.0 137.132782 1180164.5 155.143143 5102243.0 227.923615 364412.5625 240.232803 2222797.25 268.227966 239058.34375 286.23819 592022.375 END IONS BEGIN IONS TITLE=CCMSLIB00016340184 PEPMASS=286.239 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C10:0 (delta mass:154.1367) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) INCHIAUX=KDQCSJBLQLMYLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340184 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340184 SCANS=1779 57.0709 15058.824219 62.348454 1943.696899 63.538765 2034.857422 64.267403 1827.611328 64.994362 1740.75293 70.066002 4758.904785 71.086433 24330.34375 72.045258 10556.943359 81.070732 8930.595703 81.424713 1847.748535 85.102005 6542.691406 86.097275 214521.546875 95.086418 11769.279297 97.435883 1999.77417 98.060234 2547.272217 101.898018 2168.874268 106.897194 2132.031738 111.044868 2391.830566 116.071518 2483.07373 120.081436 5074.033203 128.107574 120541.734375 128.11731 5230.137207 132.102478 161285.671875 132.110443 3592.769287 155.143356 5869.393066 156.102463 278635.125 159.131439 2197.789795 166.966873 2786.800537 174.113129 40916.832031 174.128143 2474.672607 175.348801 2140.70166 224.714767 2117.994141 240.233383 5178.062012 245.128723 7415.775879 286.238647 20993.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016340185 PEPMASS=286.285 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C9:0 (delta mass:140.1199) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC(=O)NCCCNCCCCN INCHI=InChI=1S/C16H35N3O/c1-2-3-4-5-6-7-11-16(20)19-15-10-14-18-13-9-8-12-17/h18H,2-15,17H2,1H3,(H,19,20) INCHIAUX=VNTSUURPRNWKLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340185 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340185 SCANS=1780 70.065392 14899.029297 72.077248 3329.398682 72.081146 85558.328125 75.092171 1699.797363 76.073563 1617.671509 79.054558 2163.035645 81.070107 35629.460938 83.08606 1972.619263 84.044609 1894.917358 84.081001 67170.421875 85.028397 2306.476318 86.096611 9584.329102 88.039406 2073.689697 95.085785 7505.748535 97.101181 3133.134033 105.070168 1900.617554 109.064713 1557.556763 110.96698 1707.794067 112.112228 148682.859375 123.11702 85974.914062 129.13858 23103.986328 130.064651 6486.623047 130.123123 2379.32373 135.080734 1915.281494 141.066513 3178.30249 141.127304 5852.510254 144.066528 1841.410889 158.154266 7621.316406 159.077652 2550.244141 159.091843 7478.763672 170.154739 7459.494141 186.12854 2362.659668 187.853882 1538.603149 193.306213 1588.709961 197.201736 1854.00293 198.185501 17500.732422 212.201248 211970.5 222.150452 3018.32251 229.227615 23607.8125 240.159805 10982.889648 241.227676 3380.290527 268.06604 1489.636841 268.154266 5822.785645 268.228119 9076.079102 268.274719 3329.826904 269.25885 199014.078125 270.205963 1672.417114 286.163666 9074.405273 286.285309 715424.5625 286.726074 1618.983154 287.057281 1648.6875 287.11026 2829.23584 END IONS BEGIN IONS TITLE=CCMSLIB00016340186 PEPMASS=287.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Asparagine-C10:0 (delta mass:154.1357) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C14H26N2O4/c1-2-3-4-5-6-7-8-9-13(18)16-11(14(19)20)10-12(15)17/h11H,2-10H2,1H3,(H2,15,17)(H,16,18)(H,19,20) INCHIAUX=LAQIBKHSPMNMRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340186 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340186 SCANS=1781 55.054806 2247.102783 57.070377 56078.867188 67.054619 15976.554688 69.070259 5516.927734 70.029083 18616.912109 71.085854 95560.664062 73.053314 1196.823242 74.023933 19678.28125 74.096642 1997.953125 79.054489 2089.917725 79.197456 1149.93103 81.070099 64824.144531 83.085793 3319.016602 84.044548 1394.397461 85.064636 1675.873169 85.101318 57817.875 86.096466 1555.907349 87.055443 243483.296875 88.039421 237060.125 88.075798 2486.949219 95.085617 69254.851562 97.10128 2636.172607 98.023743 7767.63916 99.007874 4654.452637 100.275536 1333.168457 115.049797 1480.166138 116.034279 30966.605469 130.065613 1549.494141 131.053589 1967.537231 132.054459 1693.924072 133.060852 450876.78125 137.132599 22628.173828 147.022354 2175.793457 154.158554 1991.744019 155.143127 173888.78125 158.060455 2283.541992 172.169662 46355.136719 186.102661 1367.638916 241.191635 1610.475952 242.175446 5306.203125 252.160095 4725.210449 268.072693 1228.533447 269.183868 1730.775635 270.170166 195569.28125 287.139862 3439.558105 287.196655 11315.973633 END IONS BEGIN IONS TITLE=CCMSLIB00016340187 PEPMASS=287.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C9:0 (delta mass:140.1201) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H26N2O4/c1-2-3-4-5-6-7-8-13(18)16-11(14(19)20)9-10-12(15)17/h11H,2-10H2,1H3,(H2,15,17)(H,16,18)(H,19,20) INCHIAUX=XRYUIZBQOWGEBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340187 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340187 SCANS=1782 55.054871 7729.543457 56.050125 8234.498047 57.07045 166162.21875 58.073822 7558.813477 67.05468 40515.980469 68.05806 3039.366699 69.034027 3277.730957 69.070358 10116.452148 71.049728 8630.108398 71.085938 174928.5625 72.08918 7208.666016 79.054512 10095.692383 81.070175 103432.484375 82.073494 8671.140625 83.049774 8902.885742 83.060638 308058.28125 83.085747 16615.453125 84.04464 504499.40625 84.063835 14627.392578 84.080933 2570.381348 85.028633 10574.635742 85.047928 17210.978516 85.064987 13157.581055 88.03952 1808.673584 91.054253 3619.794189 93.070045 14383.652344 95.049263 7022.29248 95.085663 24206.320312 97.064972 12943.520508 97.101234 7076.165039 98.068306 2555.227783 99.044182 11617.182617 99.08062 7827.216309 101.059837 10387.935547 101.071129 192488.828125 102.055206 51132.964844 102.074188 3371.665283 105.069954 9727.55957 107.085724 27049.283203 109.064857 9585.847656 109.10144 12183.584961 111.080513 8941.394531 113.059792 6767.479492 113.096077 3076.830322 114.992485 2919.317139 115.075607 3173.045898 119.085899 4393.840332 121.064995 11583.041016 121.101494 8618.087891 123.080582 8892.803711 123.117035 48159.933594 124.120361 3467.004639 125.05986 13167.304688 125.09626 12992.744141 127.075493 31345.152344 127.111839 12526.091797 129.06601 949026.9375 130.050079 2333903.5 131.053711 123684.546875 131.0858 7103.431641 133.101471 8597.779297 134.102875 1860.8927 135.117188 11026.692383 137.096039 4427.131836 139.07576 7502.453125 139.111847 3195.219482 141.091125 9051.379883 141.127548 172668.875 142.098007 1551.437256 142.131439 16674.054688 143.106735 3341.064941 145.088654 1983.450439 145.101685 10902.895508 145.896072 3033.339355 147.076614 837218.6875 147.116776 10511.5625 148.071106 2036.250122 148.080414 47291.953125 148.120316 2469.277344 149.096451 2964.291748 149.132111 4403.793457 151.112366 3344.881836 153.092377 3637.150879 155.107285 10317.389648 157.101486 3537.204346 158.154251 279339.84375 159.117111 12165.015625 159.157623 30092.652344 161.096893 2029.793091 161.132843 2758.921387 163.076096 3016.724121 163.112701 3551.361328 165.127686 3197.81665 167.106674 2215.783691 167.15416 6349.050781 171.116989 2502.312988 171.98111 1807.742798 173.09639 2108.077148 173.132645 8218.132812 175.111298 3274.213867 177.127991 2248.628906 181.121872 2526.907715 183.101562 1718.948975 187.111938 3056.859863 193.122635 2881.386475 194.727356 1922.435547 195.138885 3363.223389 197.132553 3447.280273 205.123642 2392.028809 211.13353 2315.236572 215.143021 2556.132568 223.133774 3954.682129 223.169724 2123.076416 224.165115 8638.399414 225.148529 2618.205566 227.118408 7818.489258 227.163559 2064.672852 233.154129 12125.875977 234.120575 2192.036377 234.156738 2180.897461 235.169403 8247.450195 241.191574 17667.041016 242.174683 4178.680176 242.247452 9375.589844 249.373779 1982.95813 251.126877 14100.318359 251.164764 9734.18457 252.166168 2582.119385 253.14325 8685.709961 253.179825 10310.970703 255.112274 14598.363281 268.227295 6992.554688 269.138489 11292.736328 269.187653 44610.960938 270.16803 40829.394531 271.15332 9708.832031 271.177734 3204.258301 286.237488 18834.953125 287.138428 3948.705566 287.19577 76992.15625 288.19696 17168.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016340188 PEPMASS=287.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C7:0 (delta mass:112.089) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C13H26N4O3/c1-2-3-4-5-8-11(18)17-10(12(19)20)7-6-9-16-13(14)15/h10H,2-9H2,1H3,(H,17,18)(H,19,20)(H4,14,15,16) INCHIAUX=YPCASTMKDJIXPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340188 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340188 SCANS=1783 75.04393 1052.888184 79.054482 5121.53418 79.734596 921.914734 81.033951 4072.489258 81.070122 4641.751953 83.049355 8335.12793 84.080833 1026.754883 85.028603 4071.860352 85.064957 2153.48999 85.101517 1295.584229 86.096649 1253.509155 87.044022 1320.688965 91.054367 4570.615234 93.070023 6942.077148 95.04911 8254.472656 95.08551 7462.504883 96.052841 1193.686401 97.028709 1185.659302 97.065018 6439.14502 97.07605 4143.433594 98.060242 1546.37207 99.044304 4370.452148 99.08046 1215.486572 100.039444 1336.207642 101.059959 1748.585083 105.070297 7967.46875 107.04911 2623.623535 107.08564 8882.875977 109.065117 8581.012695 109.101471 2228.188965 110.060349 1188.357178 111.044159 2506.125244 111.080391 4417.223145 112.075432 1718.219482 112.08709 26335.126953 113.059624 4449.77002 113.071083 7443.626953 113.096085 13860.092773 114.102814 19564.716797 115.0392 1346.554199 115.086815 27928.15625 115.094254 1957.227295 116.070816 50318.421875 117.054825 4761.192383 117.069939 2136.602783 119.049599 1721.518555 119.085838 8832.311523 121.064972 8578.268555 121.101006 3555.492676 123.044891 1635.369019 123.080559 5202.979492 125.059937 6012.608398 127.039375 4035.539062 127.075325 2686.654541 129.054108 1626.918701 129.069366 1085.364258 130.064285 1050.990234 130.087631 1918.381836 130.09758 15853.557617 130.123367 1050.25293 131.085526 5165.558594 133.065308 4241.974609 133.101364 2317.945068 135.044449 2043.816528 135.080704 8184.528809 136.075775 1215.565186 137.060196 4337.287598 137.096313 4653.160645 139.03952 1739.327637 139.075897 4284.274902 141.055069 2593.430176 141.069626 1059.496094 143.08638 2469.115967 145.065323 1986.96875 145.10144 4015.248291 147.080765 6843.808594 149.060135 7753.366211 149.096542 6568.531738 151.075775 5889.900879 151.113205 1225.83313 153.054626 2462.693115 153.09111 2589.8479 155.070755 1804.846802 155.083771 1188.555054 157.110016 10195.584961 158.060898 4932.133789 158.092758 197024.375 159.079086 4958.609375 161.096329 5337.725586 163.039536 1530.55481 163.075012 9451.004883 163.087494 1609.319824 163.111969 1933.90686 165.054474 1136.853882 165.090897 5243.964355 167.070694 7003.15332 167.106949 1221.042847 169.102081 2473.060303 171.08075 1731.47522 171.117294 4524.747559 172.108536 7763.200195 173.059769 2745.67041 173.096375 5003.715332 175.119308 226343.84375 177.054779 4767.728027 177.091721 8969.323242 179.070328 1511.475708 179.107162 4280.0 181.086044 8869.578125 181.098221 2916.978516 183.080185 1276.735352 183.117294 2316.559814 184.17012 6207.448242 185.095825 1570.580444 189.091064 2212.824463 189.128189 1687.193848 191.033951 1535.449097 191.071045 7730.394043 191.107483 2129.885498 194.082275 2007.349487 195.065109 4984.809082 195.084244 1239.703003 195.102005 7972.913574 195.118042 1913.373291 199.112198 4133.463379 201.091522 2322.834961 205.086243 6231.118164 205.121078 3942.382568 207.102203 1997.92041 209.079727 8316.316406 209.116959 2028.424316 209.165207 1705.955566 213.092056 2548.586426 213.128006 5080.111816 215.108276 1481.518433 219.064423 2293.006104 219.102219 1801.847168 223.095688 10748.030273 224.100983 1260.189453 227.089569 2386.950684 227.109177 2591.68335 227.141876 2018.017822 227.175735 11100.761719 228.15979 38475.15625 233.081207 1776.389771 233.116348 2069.148682 234.085999 1206.303345 237.076111 5697.668457 237.112289 2084.111572 241.102844 7278.472168 241.125412 1680.678467 245.185104 1676.768188 251.090469 4446.237305 251.129318 1541.665161 252.097076 1306.296631 252.131454 2170.007568 252.169022 1269.868774 255.054108 1403.154785 255.085846 2237.587891 255.112213 5947.171875 269.099457 7001.180664 269.129517 2422.045166 269.168823 1769.201782 269.196075 8770.588867 270.10675 1531.55603 270.136993 1694.665527 270.151154 1620.956909 270.181152 55475.585938 287.076355 12229.716797 287.106659 17341.767578 287.13974 48190.320312 287.179108 43366.035156 287.20813 635070.75 END IONS BEGIN IONS TITLE=CCMSLIB00016340189 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C8:0 (delta mass:126.1034) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) INCHIAUX=VVGFXNYHWJFNJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340189 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340189 SCANS=1784 57.070171 49903.09375 65.141228 1995.26123 67.054466 4503.266602 79.703842 2090.000488 79.938187 2443.822998 81.069855 3615.427734 83.085548 3106.448975 95.08551 8968.147461 97.380424 2524.220215 106.867439 2257.557617 107.085327 4065.983643 109.101173 14211.854492 115.054085 2280.844727 118.064255 2667.056152 119.085472 2252.207764 121.101196 3720.529541 125.095787 3230.803955 127.111725 20635.724609 130.065506 2626.461914 132.080521 4315.041016 135.116486 4694.937012 143.073364 3073.005859 143.084213 2781.350098 144.080673 2773056.25 144.138077 37581.140625 145.084045 27356.791016 145.101135 3019.297852 161.107269 128481.429688 170.153763 12360.142578 172.075729 2347.544434 204.982483 16104.112305 222.992783 25394.857422 223.993988 3017.420898 224.125229 9685.674805 246.009186 2561.121094 270.184845 128153.96875 271.188965 3032.62793 286.22464 2820.900635 287.161713 19779.431641 287.208405 15892.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016340190 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C9:0 (delta mass:140.1206) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C15H30N2O3/c1-2-3-4-5-6-7-11-14(18)17-13(15(19)20)10-8-9-12-16/h13H,2-12,16H2,1H3,(H,17,18)(H,19,20) INCHIAUX=KPHBQFLTOHTDJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340190 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340190 SCANS=1785 52.462215 3878.102295 55.054863 3536.75293 55.672413 2970.625488 57.070473 94903.273438 60.084469 3641.449707 60.127926 2726.579834 63.634468 4048.153564 67.054649 23601.412109 68.750435 3859.493652 69.070236 8366.558594 70.065697 7281.221191 70.61673 3247.307861 71.085953 109830.273438 71.089973 5512.572266 73.134056 3375.569824 75.734741 3381.412842 81.070114 63119.554688 84.081024 1644718.0 85.065155 10217.901367 91.865448 3926.873779 95.049164 4396.280762 95.086288 4697.575195 95.659782 3595.162109 97.100822 6026.084961 101.107384 44443.675781 102.091667 9603.151367 103.142883 3743.619141 111.091896 9101.985352 112.075806 26672.894531 121.521919 3556.547852 123.11705 31577.984375 129.102417 1313777.75 130.086441 670345.625 140.143799 8841.697266 141.127548 53907.683594 147.113052 496835.3125 158.154099 12940.935547 159.105957 4523.041992 169.044647 3992.46875 202.498459 3687.223633 207.815018 3834.687012 224.20134 179597.8125 241.227066 9204.573242 244.050858 6964.018066 251.212326 57026.996094 252.197113 4772.924316 269.026062 5618.589844 269.196533 7337.369141 269.222717 83326.765625 270.206543 38121.929688 287.035004 114539.828125 287.233368 879099.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016340191 PEPMASS=288.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C9:4 (delta mass:132.0571) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=C=CC=CC=CC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H17N3O3/c1-2-3-4-5-6-7-8-14(19)18-13(15(20)21)9-12-10-16-11-17-12/h2-8,10-11,13H,1,9H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=MLDSGYBTYJASDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340191 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340191 SCANS=1786 75.055748 6090.123535 76.039902 1474.929199 79.054863 7633.285156 80.049904 1947.95166 80.402618 1251.159668 81.034164 7425.279785 81.045273 6096.928711 81.070457 8463.767578 81.772469 1821.925537 82.052917 2760.580078 82.065872 5098.563477 83.049713 2503.493408 83.060791 20417.970703 83.086014 7105.786621 84.044868 42989.796875 84.076241 1595.693115 84.081291 37500.9375 84.086098 2384.005615 85.028999 6049.285645 85.065384 3264.561768 85.08429 1912.356079 86.024094 40678.257812 86.060516 28576.623047 86.096893 157829.84375 87.044426 9246.230469 87.09996 3396.55249 87.985649 1442.363037 88.039688 2701.396484 88.076172 1601.105347 88.112709 1892.57605 89.964554 1465.791138 90.055336 13011.935547 90.948051 2404.293457 91.054459 13700.915039 93.045212 16773.916016 93.07032 6511.423828 94.065674 1517.966187 95.049759 6162.44873 95.060776 52071.957031 95.085854 17539.609375 96.044754 2364.528076 96.064072 1732.628174 96.081383 2271.847412 97.065323 6386.392578 97.076401 2459.217041 97.10154 2691.352295 98.06041 12225.597656 98.097023 6485.233398 99.044594 3301.265869 99.080872 6526.577637 100.039581 2225.62915 100.076103 29348.986328 100.112305 2356.851074 101.059959 19848.585938 101.071045 2462.533203 102.055267 21286.787109 102.092056 5090.015137 103.05481 1727.19812 103.123215 17922.658203 104.034676 9056.598633 104.070824 3202.721191 105.070175 136699.046875 106.066032 2062.689941 106.073631 10673.206055 107.049461 14497.691406 107.085884 5752.756348 108.081276 1565.78479 109.065315 2091.156982 109.101318 14056.439453 110.071533 1531864.25 110.930656 1357.616089 111.044777 1619.946655 111.068275 14652.300781 111.074852 97843.125 112.039726 9849.686523 112.075905 55155.886719 112.087158 14940.582031 112.112328 6093.90918 113.059372 2306.364258 113.071732 1843.166992 113.079453 3086.916992 113.107651 3427.806641 114.018906 10912.235352 114.05529 7233.651367 114.066322 8543.713867 114.091415 15460.069336 114.102936 7559.771973 115.075378 1415.859497 115.086815 12855.841797 115.11235 2195.11084 116.070915 30134.492188 117.074287 2489.286377 118.086777 15971.891602 120.065475 6188.611816 120.080612 5849.883789 121.064827 17054.919922 123.055336 45686.90625 123.079956 11331.546875 124.08683 3222.580078 124.111954 2491.77417 125.060204 2546.491699 125.095924 12549.938477 126.091568 3077.606689 128.070908 10607.766602 128.10701 24740.212891 129.102142 39834.585938 129.110062 1882.96814 130.049911 401088.6875 130.086273 98375.117188 130.096848 2422.857178 130.106308 2461.230469 130.122681 3267.87793 131.117645 6760.267578 132.029099 85180.15625 132.066605 3165.116943 132.076675 42767.078125 132.101974 8820.240234 133.064713 3431.63208 135.080399 9032.231445 135.089996 1603.259277 136.075684 2649.429443 137.045502 2605.469971 137.096222 6308.628906 138.066299 12326.116211 138.091003 4667.638672 138.126923 2050.693604 139.07605 1858.100098 140.070618 26766.75 140.106842 8662.34082 141.065216 2910.288818 141.090485 9982.078125 142.086029 28285.90625 142.122803 2498.637451 142.966095 2059.494873 143.117722 60597.082031 144.064957 2354.136475 144.080658 16806.023438 144.101761 19740.109375 144.121002 3368.020996 145.104736 1782.335693 146.080826 6359.542969 147.079498 1754.798706 148.060181 6794.827148 149.095963 2788.848877 150.091019 2697.094238 151.075165 25304.529297 151.086349 2713.174072 152.070251 2532.57251 152.106674 9954.225586 153.065491 1939.495972 153.090912 3082.316406 154.122589 14612.331055 155.106293 2163.044434 155.117844 5916.737793 156.076675 1047967.0 157.080383 84166.804688 157.097 6109.571777 158.044662 7085.451172 158.080566 20780.326172 158.117172 11448.841797 158.153992 3430.278809 159.078659 1603.883667 159.101669 3018.08252 159.113281 5806.26123 160.096115 2104.002686 160.977158 5858.258789 161.096481 1849.579712 162.983841 2397.640137 165.091034 2591.314453 166.097443 3446.363281 169.085815 2747.22168 170.117401 19154.685547 171.076675 9350.485352 171.090729 2247.398926 171.111511 12742.99707 172.133011 8873.52832 175.062851 7228.043945 175.107864 6832.27832 176.055176 220910.96875 176.102829 16112.423828 178.122452 2245.93042 180.995056 1876.109863 182.153473 2924.391602 184.068207 12312.202148 184.13324 8474.591797 184.169647 2128.95874 186.11171 2077.214355 186.148865 2339.195312 188.128296 7844.649414 189.089966 2084.078857 190.122314 3344.665527 192.174896 1763.776001 193.073257 6155.012695 193.574768 2249.468506 194.973618 1874.483276 198.148392 10960.008789 199.179947 1642.295044 200.073776 12085.263672 201.065613 1923.030884 201.102936 1972.004639 206.153732 20125.611328 207.156891 2319.385254 208.132767 8054.931152 208.168991 2759.302734 210.14888 12300.954102 211.150986 2335.749023 212.127182 3022.259766 212.164795 6130.411133 212.986282 2021.243408 213.13887 2196.296631 214.106796 1465.346802 214.143204 2773.286377 215.060852 2300.135254 215.081818 8310.367188 216.158768 2316.87085 217.093887 1714.13855 218.082672 1851.859619 223.181503 2046.506958 224.163773 5675.513184 225.069275 2400.223145 225.090729 52035.710938 225.124573 2738.504883 225.160172 10424.788086 225.196243 5915.676758 226.094131 8150.545898 226.144135 14367.085938 226.180359 8102.508301 227.059647 1951.539917 227.080795 2789.181152 227.138672 2001.407959 227.175369 5865.518066 228.159195 12563.324219 228.177536 1870.812744 229.161743 1725.793579 229.190582 11842.541992 230.138596 19015.511719 230.174774 8458.21875 231.076126 22172.050781 232.152954 1611.734863 234.14856 15829.918945 235.131577 2498.800049 235.15451 2638.093018 235.179718 11439.074219 236.128021 2298.654785 236.164856 11342.880859 238.927536 1577.179077 240.158768 1860.258667 241.163147 10622.867188 241.186081 1629.756104 242.128403 247747.21875 242.173813 10319.975586 243.030609 2191.043701 243.052567 5088.708984 243.132141 53004.847656 243.171738 4912.46582 243.206177 15430.882812 244.131577 10675.974609 244.154175 26563.6875 245.09198 22186.691406 245.129807 8845.773438 246.169235 5960.041016 252.122116 1775.727173 252.130524 2007.436768 252.160278 30235.269531 253.16478 4312.368164 253.190643 33445.164062 254.138062 7209.90918 254.174973 7325.731934 256.190338 1586.607788 256.93988 2110.078857 259.096222 1702.946533 261.064911 2950.499268 262.072662 2004.037964 266.010315 1907.985962 269.186066 7166.962891 270.123352 69513.601562 270.170349 22965.5625 270.20639 7758.41748 271.09668 16222.293945 271.127106 13694.387695 271.16803 9205.345703 271.201569 19381.080078 272.056091 2117.614014 272.097778 8381.628906 272.149139 21803.789062 272.184875 25838.513672 287.107849 5769.895508 287.163025 10453.144531 287.202576 54890.929688 288.133484 432022.53125 288.180359 134392.953125 288.225891 6203.494141 288.604645 1608.640259 289.062134 2629.600098 289.133789 91506.070312 289.182526 43163.40625 289.211761 192566.265625 290.067719 7408.668457 290.159058 43689.238281 290.194397 20931.107422 297.60614 1638.229614 END IONS BEGIN IONS TITLE=CCMSLIB00016340192 PEPMASS=288.135 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C9:4 (delta mass:132.0581) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=C=CC=CC=CC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H17N3O3/c1-2-3-4-5-6-7-8-14(19)18-13(15(20)21)9-12-10-16-11-17-12/h2-8,10-11,13H,1,9H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=MLDSGYBTYJASDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340192 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340192 SCANS=1787 100.075577 130.0 105.070366 282.0 106.073036 105.0 110.071716 1390.0 111.074852 93.0 156.077164 496.0 157.080002 80.0 176.104187 88.0 225.128967 78.0 291.175781 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340193 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C8:2 (delta mass:122.0734) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H21NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h4-12,15H,2-3,13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=XYMSHKHXCRCWPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340193 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340193 SCANS=1788 51.023315 1660.227173 53.039005 2073.304199 55.018394 6111.75 55.054771 61815.917969 56.965153 2204.096924 57.033985 7535.662598 57.070351 11535.189453 60.044926 3612.687012 64.262383 1843.32312 65.038857 2300.395264 66.805099 2111.547852 67.054619 109824.578125 69.070244 107956.617188 70.065208 2627.285156 71.049484 6415.565918 71.086098 2122.537598 72.081123 826087.8125 74.096771 3652.188721 77.038841 3437.095459 79.05442 21157.501953 81.033592 3860.793213 81.070068 102006.953125 83.049332 4103.938477 83.085701 32346.251953 84.04454 19037.283203 84.081154 4103.572754 86.095963 2324.579346 88.075699 5908.950684 91.054306 69484.953125 93.069954 58649.421875 95.049271 5830.175781 95.085609 606224.875 97.064857 29580.935547 97.101181 21076.988281 98.06028 11112.041992 101.05941 2530.387939 103.05407 20894.568359 105.070015 15672.007812 106.422356 1789.189087 107.049187 88051.078125 107.085632 30868.955078 109.101128 11904.518555 110.06031 5590.705078 111.080452 7808.524902 111.116737 9175.276367 114.091545 3193.47168 116.070671 28743.519531 117.069992 17508.431641 118.086334 518594.09375 119.049194 41712.734375 120.080872 1830533.125 121.065086 11021.241211 123.080391 37418.769531 129.069824 4447.22998 130.086395 4786.658203 131.049408 37586.109375 133.065048 18067.705078 134.081039 5646.946289 135.116898 65292.941406 136.075821 722334.0625 138.091431 4479.598633 141.069977 34534.15625 143.085419 4447.162109 145.065521 4451.180664 146.06012 75344.359375 146.174255 2232.22998 147.08046 14669.066406 149.059906 38824.695312 149.31427 2270.515869 150.058716 2669.773926 150.091644 4608.161621 153.127579 35015.691406 155.085815 10949.008789 157.064835 3544.688477 159.043686 5688.805176 159.080643 4783.694336 159.11731 6907.956543 161.095673 2432.307373 164.07016 3738.132324 165.128265 2282.456055 166.086426 1260315.125 167.086197 2344.205322 170.153915 4579.164062 171.079208 2509.385986 172.075577 3251.008545 173.095718 3307.113525 174.054794 3761.547852 174.091492 21149.847656 177.128036 2681.193604 181.100769 5284.829102 182.153931 5826.209961 183.081055 5558.736816 183.116928 41576.25 186.055267 7313.751465 186.091583 25979.121094 192.065857 18097.826172 197.095886 6828.976074 197.13269 13640.869141 197.623978 2481.725342 199.111771 2588.370117 200.143387 4355.779785 213.128311 2372.634277 214.158905 3133.358887 224.201218 61485.261719 225.127594 16825.392578 228.115311 3184.167969 242.115479 18683.517578 242.154266 571789.375 242.210587 99087.359375 246.148697 9348.733398 252.196548 7426.485352 253.15863 3332.910889 270.112854 2132.627441 270.149109 11957.770508 270.206696 77174.960938 271.169556 6060.275879 288.067261 31817.046875 288.124298 21643.605469 288.157593 188592.59375 288.195618 147766.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016340194 PEPMASS=288.163 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C8:2 (delta mass:122.0768) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H21NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h4-12,15H,2-3,13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=XYMSHKHXCRCWPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340194 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340194 SCANS=1789 68.234657 853.231018 70.065437 19361.351562 70.382362 915.479065 71.55677 965.933655 83.263885 1051.822998 84.044533 2716.716797 86.096558 7123.635742 91.868637 1018.823364 101.071045 7520.164062 116.070816 2188.219727 120.080826 54979.582031 121.084282 1928.091187 136.075424 1508.305176 138.792313 933.5495 166.086517 10381.648438 169.09848 1126.874756 175.119064 11276.398438 183.149399 13923.271484 186.90506 1168.594971 202.126541 1143.839111 211.144333 7182.232422 288.202789 16953.652344 339.202423 8632.308594 362.153839 1291.878784 393.213287 1439.135986 449.854919 1026.769531 538.767029 1260.209229 END IONS BEGIN IONS TITLE=CCMSLIB00016340195 PEPMASS=288.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C9:0 (delta mass:140.1202) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C14H25NO5/c1-2-3-4-5-6-7-8-12(16)15-11(14(19)20)9-10-13(17)18/h11H,2-10H2,1H3,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=FIBNNUDKTGPHED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340195 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340195 SCANS=1790 76.039886 1941.792236 79.054817 50070.699219 80.050468 1741.964111 81.034088 9684.611328 81.070442 53646.535156 82.065712 9000.503906 82.073753 2010.089478 83.049698 25372.039062 83.086021 30961.216797 84.044914 245078.71875 84.081238 21278.787109 85.028976 10440.771484 85.040176 17875.601562 85.048119 3616.246338 85.065315 9373.826172 85.556969 1838.900391 86.024162 3541.106689 86.04348 2310.951904 86.060539 187192.1875 86.096909 107963.40625 86.102135 3710.579346 87.044571 113662.03125 87.055679 14428.947266 87.063927 3771.518555 87.100098 3986.306396 88.039795 55875.917969 88.047798 4388.375977 88.076073 2522.445557 89.107689 1773.661743 90.055527 10416.658203 90.94809 2738.191162 91.054443 13038.628906 93.07029 55425.324219 93.076187 1816.918945 94.065788 2773.257812 94.073822 2946.870117 95.049484 10704.169922 95.060822 2930.487549 95.085945 136033.921875 96.044899 2124.845459 96.081459 7081.157227 96.089287 11764.955078 97.028748 3322.171387 97.065285 25534.632812 97.101555 65524.535156 98.060425 481796.375 98.096794 10566.700195 99.044586 14822.857422 99.05687 3245.056396 99.063614 31690.621094 99.080864 18017.183594 100.039764 2458.931152 100.07605 123705.007812 100.112419 4049.788086 101.060013 7611.058594 101.079651 3672.019775 102.055275 240500.890625 103.058907 2346.471436 103.123207 2033.982422 104.034554 7135.284668 104.071182 16675.365234 105.03418 1936.977661 105.070091 24466.285156 107.049545 10331.552734 107.085838 51667.054688 108.081238 1783.747681 109.065079 11751.683594 109.101311 29273.230469 110.060577 3231.731201 110.071358 8058.359863 110.097107 2038.996704 111.044289 11495.5 111.081139 13528.243164 112.039642 11352.563477 112.075951 12625.893555 112.087128 9606.294922 112.112465 9828.694336 113.060066 7262.996582 113.096024 7064.17627 114.055084 9831.066406 114.066643 7530.888672 114.091743 15711.954102 115.039238 2495.572266 115.086838 8070.877441 116.034554 2355.143555 116.070763 73836.523438 116.106781 1843.900269 117.055008 2785.235107 117.069885 4198.008301 117.102356 6846.231445 118.087051 6128.850098 119.085732 14708.550781 120.080986 3380.516846 121.028938 2411.595703 121.064964 18834.320312 121.101341 74247.101562 121.110001 2523.806396 122.06028 2263.990234 122.096222 3178.793701 122.104759 7340.698242 123.044067 2032.203735 123.080551 27515.826172 123.116905 8295.392578 124.075821 11707.390625 124.086433 4012.279785 124.112198 2631.965576 125.059868 7155.156738 125.096169 60585.480469 126.055054 163373.484375 126.0914 8161.965332 126.099449 2635.377686 126.128708 1855.911987 127.058449 13525.481445 127.075684 2607.921875 128.07074 21348.787109 128.081741 7216.906738 128.106949 9829.475586 128.143539 3575.018799 129.054825 2722.791992 129.065842 2878.318604 129.102448 2906.09668 130.049927 495923.59375 130.086166 37276.105469 130.122528 33621.863281 131.033905 2653.311279 131.05304 8163.374512 131.085464 31387.677734 131.117096 2456.625732 132.02919 9099.416016 132.044403 4259.83252 132.06572 17181.634766 132.077927 17170.976562 132.089478 1788.846436 132.101669 16919.529297 133.060608 39711.328125 133.101379 11126.904297 135.080444 16794.494141 135.117279 2478.908936 136.075562 2446.992676 137.059387 8251.029297 137.096039 18511.767578 138.091141 3310.294678 138.127686 3370.450439 139.075134 13009.862305 139.085403 4177.05127 139.111771 29723.097656 140.070419 16415.921875 140.106873 9826.777344 141.05455 1990.791138 141.090958 14088.733398 141.101471 3345.637695 142.086136 37267.324219 142.095993 2413.089111 142.122574 14231.881836 143.069809 2016.807373 143.088654 1970.690308 143.107101 4283.086914 143.11792 2433.036865 143.682526 1894.416504 144.044083 3979.590576 144.065674 3733.119629 144.101776 19082.558594 144.137512 1988.69812 145.101486 7730.141113 146.060837 2041.814697 146.080292 3066.145508 147.065552 1993.525269 147.079727 7946.821289 147.116623 4329.189941 148.060333 533320.875 148.112366 8002.34668 149.062714 3998.039307 149.096024 136314.328125 150.08963 4409.297363 150.101151 13861.833008 151.075165 26017.880859 151.085922 2595.774902 151.111755 4271.820312 152.069962 2507.786133 152.107071 3942.237549 153.09053 7612.458984 153.126617 1925.492798 153.13855 3518.684326 154.086044 42687.582031 154.098022 1955.718262 154.122421 28628.636719 154.158768 9836.416016 155.07045 3693.718994 155.08847 2604.357178 155.106644 27462.302734 156.076797 7295.740723 156.101837 46845.652344 156.113342 7527.191895 156.138458 4046.099854 157.103027 2847.322021 158.044876 3576.565918 158.081268 19446.822266 158.092499 2618.56958 158.117401 36829.402344 159.101471 25208.769531 159.115219 6189.829102 160.075531 199976.359375 160.132874 3453.434082 161.079041 7853.796875 161.095627 9045.213867 161.132477 1869.113647 163.075272 11511.693359 163.111526 3919.625488 164.106064 2489.021973 165.09053 13001.77832 166.096954 3426.343994 166.12236 51107.554688 167.069946 6694.391602 167.106491 16834.814453 167.12709 2925.603271 168.101715 7435.344727 168.138504 7483.530762 169.098053 13837.847656 170.082352 2191.10791 170.096405 7217.079102 170.117538 4280.410156 171.116226 7541.081055 172.096573 4102.736816 172.133148 42924.964844 173.0952 3515.866211 173.116776 61577.988281 173.129776 9094.911133 174.077652 3293.365479 174.087982 24627.472656 174.112457 8805.220703 175.075317 2663.867432 175.089981 2856.479248 176.055389 20984.009766 176.091461 22236.939453 177.090988 2448.881104 178.085968 2349.223877 178.123016 2348.580078 179.070145 8950.123047 179.106781 8123.684082 180.079025 2326.300293 181.085297 2609.846924 181.133163 8749.489258 181.985504 1838.439819 182.117371 7312.416016 182.153305 15834.107422 183.102127 6086.000977 183.118729 1716.077515 184.133072 112253.890625 184.149643 4075.179443 184.169083 9338.426758 185.119217 3108.502686 185.136795 13015.982422 185.164841 3663.155029 186.076218 2856.604492 186.148621 10045.029297 187.111801 10756.185547 188.091949 19540.568359 188.114197 2794.145264 189.092651 6583.489258 189.111618 4310.849121 189.127167 3179.767822 191.106522 8889.451172 192.110413 2104.410889 192.13826 2829.217041 193.122879 6965.847656 194.154327 7533.130859 196.095734 1888.388916 196.133087 18300.044922 197.079926 2213.795654 198.149002 10507.457031 199.063522 2225.042236 199.11235 2482.846436 199.180038 9099.807617 200.129272 3564.368896 200.164474 21492.085938 202.144241 16143.84082 205.122253 11760.115234 206.123871 2678.069824 206.153687 65175.273438 207.101074 3565.500977 207.157181 12029.049805 208.133255 7834.556152 208.170227 8821.485352 209.11496 2834.342773 209.131485 2250.016357 210.148697 37849.53125 210.184601 9040.550781 211.152237 2721.643799 211.180161 8003.589355 212.128479 11056.455078 212.164169 80903.875 212.197464 2500.780518 214.144424 12769.354492 215.059875 2584.685303 215.081589 8977.024414 216.101547 19012.884766 216.138321 3510.814941 217.121918 2998.911377 223.131454 2706.76709 223.181076 2313.111084 224.097733 1768.016113 224.129745 2745.310547 224.1642 102595.875 225.091003 25862.896484 225.123825 33386.777344 225.167221 18125.705078 226.124496 3160.561523 226.145416 15617.230469 226.180283 22270.517578 227.14006 17162.720703 227.211899 7629.695312 228.159286 505678.0625 228.195908 12218.075195 229.162582 72382.804688 229.190918 75862.179688 230.14003 31810.914062 230.174973 62560.734375 230.194534 3823.667725 231.031281 3750.421875 232.153656 20335.466797 233.117142 11089.470703 234.122025 7973.924316 234.148438 73375.585938 235.098053 3224.836426 235.132141 22173.423828 235.152725 12728.691406 235.177231 2238.050293 236.164474 23951.265625 237.111313 3149.605225 237.148987 9201.478516 242.138229 11209.433594 242.174622 100463.179688 243.054337 3864.621826 243.132309 31980.832031 243.178055 20409.4375 243.2034 3933.837158 244.155319 32039.691406 245.187332 2604.667725 246.169556 3589.02002 247.085556 2928.953857 251.128204 11876.818359 252.159088 475446.6875 253.106171 2595.324463 253.139099 4150.504395 253.1633 95345.03125 253.190475 17820.298828 254.138321 22974.914062 254.174118 23343.90625 255.159073 2353.926025 265.056305 2499.002686 269.153992 3576.349365 269.186737 7401.058594 270.136017 14580.650391 270.169952 58505.613281 270.206238 34155.054688 271.047943 2578.702393 271.096375 19561.179688 271.128174 24847.359375 271.171783 12303.21582 271.202576 33615.796875 272.093597 9217.765625 272.148895 47960.929688 272.185059 100326.273438 273.188538 2349.720703 287.147552 4946.61377 287.169403 41749.988281 287.198517 32655.082031 287.233978 3983.414307 288.179962 982143.125 289.12442 18493.103516 289.153961 99540.914062 289.182129 205463.453125 289.21228 198316.71875 290.160034 63291.53125 290.195404 158572.75 313.641785 1950.127686 END IONS BEGIN IONS TITLE=CCMSLIB00016340196 PEPMASS=288.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aminoadipic acid-C8:0 (delta mass:126.1048) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C14H25NO5/c1-2-3-4-5-6-9-12(16)15-11(14(19)20)8-7-10-13(17)18/h11H,2-10H2,1H3,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=DBPVCPGXCJXPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340196 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340196 SCANS=1791 53.161427 1166.064819 54.703026 1034.137085 55.018387 5989.623535 56.050125 2989.935059 57.070423 95889.234375 60.203938 1240.772705 60.321712 1198.853149 60.900852 1105.34082 61.745041 1105.104126 62.415112 1212.377197 67.054688 6010.606934 67.733299 1302.273682 70.065514 5206.311035 74.096642 1218.756226 75.725021 1142.883545 81.877701 1132.303833 84.044388 1525.076904 85.089539 1352.945557 91.868187 2389.983398 98.060127 210982.828125 99.044235 2350.878418 107.958481 1451.371948 109.101181 10601.390625 116.070702 202704.359375 120.04454 33974.742188 127.111832 37010.257812 130.050018 4396.583984 131.053391 1743.705566 132.044678 1645.342773 133.028519 22524.308594 137.952957 1288.73938 138.055008 28040.902344 144.065689 659201.375 147.07605 2076.393555 150.054947 8316.485352 151.039276 18340.3125 162.076263 326539.75 173.732727 1345.577271 176.487289 1269.173584 185.092239 1567.657593 194.044968 1787.196777 200.110352 1588.018311 219.033691 2530.287842 224.070404 3415.597656 225.054672 6564.14209 237.043869 2248.41748 242.080612 2433.185547 242.175461 18774.007812 243.009964 1332.553101 252.065887 8997.453125 270.07666 29706.003906 270.170074 3247.009033 271.042786 1646.371216 288.086365 4810.196289 288.124359 2833.220459 288.179443 6040.70752 END IONS BEGIN IONS TITLE=CCMSLIB00016340197 PEPMASS=288.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aspartic acid-C10:0 (delta mass:154.1361) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H25NO5/c1-2-3-4-5-6-7-8-9-12(16)15-11(14(19)20)10-13(17)18/h11H,2-10H2,1H3,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=WSJCTRAECJWNOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340197 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340197 SCANS=1792 55.018478 2047.821045 56.050175 1540.575928 57.07045 8918.71875 58.326538 893.80365 58.95557 1026.771729 59.581577 1057.038696 60.044884 1140.26123 60.80246 1151.403564 67.05468 2905.756348 67.590965 1037.149658 69.070312 8305.610352 70.028748 1159.752441 71.085922 16975.894531 72.081223 8398.344727 74.006279 3802.903076 74.02404 14415.954102 76.021889 1586.686157 79.053986 938.441467 81.070137 10089.345703 83.085518 1359.913696 84.044579 5723.916504 85.101372 9828.191406 86.096718 1699.826538 88.039497 52784.78125 93.07032 1987.002197 95.085693 10608.056641 97.065132 1134.629517 102.001038 5551.209473 102.055382 1477.302856 104.052689 1565.46875 107.085106 982.054932 116.034447 29638.552734 118.08622 6896.448242 121.101204 1650.444336 134.044998 145553.21875 135.117004 2618.322998 142.119797 1250.735474 143.089279 2191.762207 150.058685 3959.720947 153.127823 12267.173828 155.143433 11300.102539 172.169342 2571.953857 186.132492 1867.384399 211.116669 1700.211426 225.038559 1271.312988 228.142212 37529.085938 232.629288 1087.005127 246.152725 4777.922363 252.142776 4650.99707 256.018738 1970.059448 268.823151 1099.922485 288.066498 4235.743652 288.125519 1268.403687 288.159607 4711.393066 END IONS BEGIN IONS TITLE=CCMSLIB00016340198 PEPMASS=288.197 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C10:2 (delta mass:150.1052) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h6-13,20H,2-5,14-15H2,1H3,(H,19,21) INCHIAUX=LNWXDGQUTGHICD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340198 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340198 SCANS=1793 53.039463 153562.8125 53.764015 62279.894531 55.018536 66180.648438 55.055172 78142.054688 57.873272 59568.386719 66.176575 72268.570312 67.055115 702216.625 67.982269 63652.328125 69.070755 1391628.0 79.055229 501912.03125 81.034279 2551880.5 81.070663 884570.5625 83.049744 390237.25 91.054817 437422.03125 93.070587 928652.0625 95.049858 1964430.625 102.856056 80040.835938 103.054832 170371.15625 105.070213 401686.6875 107.08606 151009.9375 109.065575 97194.71875 109.101982 292198.09375 121.06517 9138624.0 123.11689 89033.140625 133.101425 613844.375 138.0914 294249.4375 151.111938 6019520.5 164.07016 116080.671875 168.138489 91226.734375 212.980667 71342.085938 231.051559 77891.921875 241.365036 87552.890625 288.195923 7633074.5 END IONS BEGIN IONS TITLE=CCMSLIB00016340199 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C12:0 (delta mass:182.1663) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-9-10-11-14(18)16-13(12-17)15(19)20/h13,17H,2-12H2,1H3,(H,16,18)(H,19,20) INCHIAUX=XGFQVJQXCLZRFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340199 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340199 SCANS=1794 53.002476 6542.117188 53.039001 1265.715088 53.997513 1024.208862 55.018158 2634.096436 55.054482 36880.660156 55.760654 1001.54834 56.049763 1934.093018 56.347176 989.068848 57.033772 12224.37793 57.070114 272960.15625 58.065304 2107.526123 58.073444 8147.900391 59.049309 2058.648438 60.044571 810076.75 61.028564 1240.944458 61.039871 7736.991699 61.047844 8546.65332 63.854893 1084.620361 67.054283 97353.164062 68.057487 4734.033203 69.033524 9474.186523 69.069908 59014.253906 70.028755 11224.481445 70.065117 7064.228027 70.073288 1659.772461 71.049034 17447.417969 71.085503 191493.265625 71.305992 1187.338989 72.080627 20606.398438 72.088921 5799.745117 73.028458 2359.461182 73.064674 1375.784668 74.059746 1466.992065 74.096474 2270.841553 76.039185 1746.861694 79.054176 17646.441406 81.069794 137606.375 82.073097 11646.487305 83.049057 10394.413086 83.085426 101289.78125 84.044128 1291.047974 84.088997 2671.371338 85.028206 2670.2229 85.039589 1674.063965 85.064621 29540.857422 85.101074 143043.71875 86.059975 4521.700684 86.096352 2697.776611 86.104401 6763.238281 87.043823 2715.947266 88.039185 368739.84375 88.075798 13582.029297 89.042679 6802.206055 89.059662 2200.121094 91.054008 10786.643555 93.069748 35548.957031 94.073189 2558.70752 95.048935 19177.128906 95.085403 274092.0 96.088654 12817.436523 97.064774 17093.400391 97.101089 54963.519531 98.096329 1845.644409 98.104477 1641.233643 99.043968 21245.435547 99.08017 13405.962891 99.116676 6421.642578 100.075218 2246.420166 100.083191 1102.956299 101.059593 25840.894531 104.070564 1363.120972 105.069809 20783.365234 106.049751 3336431.25 106.08577 17417.75 107.04718 3654.160645 107.053131 51721.691406 107.085304 33835.972656 109.064552 11619.070312 109.101028 179167.234375 110.104286 13718.657227 111.043747 14005.305664 111.079796 11240.135742 111.116829 10815.204102 113.059517 129246.945312 113.096146 8378.016602 113.132385 1797.017456 114.062889 14487.140625 114.091362 1600.521851 115.03849 1815.854858 115.074715 8779.97168 115.093925 1477.884766 116.03392 1299.699951 116.070213 16016.251953 117.054375 14996.621094 117.069626 5747.68457 118.086113 7847.896973 119.085243 22226.302734 120.088905 1257.326416 121.064713 9180.536133 121.101021 41377.085938 122.104095 5248.980957 123.080315 13343.201172 123.116669 63821.871094 124.08625 1766.017822 124.120094 5012.674805 125.059349 5301.958008 125.095665 12255.335938 125.132652 4631.213379 127.074837 4829.233398 127.111298 11211.223633 129.054504 10555.682617 129.069702 2150.477539 129.090622 2311.585693 131.070541 14573.52832 131.085205 16118.888672 131.106232 1453.955933 132.029465 1677.517578 132.088867 1363.152588 133.064819 1438.466919 133.100983 24383.46875 134.080948 5310.918945 135.080246 14174.134766 135.116638 30266.478516 136.120575 2455.19751 137.06015 1464.324341 137.096054 13922.999023 137.132538 11969.673828 139.074799 2581.989502 139.111526 5966.648926 141.090958 2350.533691 141.12709 15784.045898 142.131119 1854.184937 143.070129 2060.988525 143.085251 7861.193359 143.10582 2177.123779 145.065338 1289.321411 145.089325 1959.393188 145.100861 30297.035156 147.064911 7184.605469 147.079254 4649.006836 147.116592 18776.990234 149.095825 15810.435547 149.132172 16681.382812 150.099319 1772.923218 151.075333 1791.99353 151.111206 10242.881836 151.147583 5946.004395 153.0905 6565.085938 153.127274 6633.288574 154.122253 1907.459961 155.085205 1475.285767 155.106216 1732.985107 155.142792 9837.267578 157.08873 1340.567139 157.100891 11306.389648 159.080444 5257.513672 159.116547 23588.902344 160.12085 1938.793701 161.095398 7257.520996 161.132309 16796.164062 162.133835 1732.113281 163.074799 1543.777588 163.111542 5608.813477 163.148102 2160.422363 165.091217 1881.712891 165.126434 2393.150879 165.164062 12999.65332 167.106491 2370.936035 167.142334 4596.838867 169.100784 2029.934448 169.121994 1380.676392 169.158524 6354.585938 170.190247 2279.849609 171.116364 10837.832031 173.095505 4439.55957 173.118378 2124.965088 173.131729 12220.291016 175.111694 7648.883789 175.14772 5739.739746 177.090805 2629.329102 177.127228 3017.676514 177.163315 2515.199219 179.105118 2295.338623 179.142578 2431.525146 179.179016 1516.611694 181.121262 2374.15918 182.095825 4957.005371 183.116974 2373.832275 183.174118 161139.03125 184.177292 7341.601562 185.095367 1647.837158 185.132523 8861.878906 187.111221 6449.72998 187.14801 8551.244141 189.110519 1350.408569 189.126968 2912.643555 189.163437 7001.931152 191.105667 2209.609375 191.142502 2746.642334 191.179153 6840.288574 192.1828 1525.559814 193.118958 1227.96875 193.195358 1643.525269 195.117432 1837.052734 195.137238 1606.845337 196.206558 2204.870361 197.132126 2481.652344 199.111145 1312.568604 199.147751 5377.441406 201.12706 5787.766113 201.16394 1582.065674 203.142654 4201.455078 205.122055 4754.875488 205.194885 12152.301758 206.198425 2907.250977 207.137833 1863.226807 207.210648 2458.655518 209.116394 2470.719238 209.188675 2451.719482 210.090927 5178.140625 211.148224 5083.394531 213.126526 1685.961426 213.163452 5509.93457 215.179504 12017.28125 216.182816 2468.29126 217.119308 1288.317383 217.194778 14488.318359 223.205566 2215.679932 224.200378 15849.107422 225.129364 1496.141846 225.16333 2481.480225 225.221375 2335.339844 226.21817 2646.673584 227.142975 1796.256104 227.179398 5937.272949 227.199753 2315.198975 229.158203 2325.909668 229.194931 5357.539551 231.173523 5465.473633 233.190125 13268.742188 234.192947 4849.954102 235.169327 2161.036621 235.205322 12445.720703 241.158279 4895.324707 241.193039 2370.544678 241.215912 6500.643555 242.211166 19189.132812 243.137756 1753.016846 243.175018 2194.931396 243.212097 1520.95166 245.189941 1538.776001 247.133087 1792.129272 247.169113 1449.277222 251.17688 1925.383667 251.200089 29792.896484 252.203613 12836.102539 253.194946 1709.29895 269.152954 8338.930664 269.188721 9241.391602 269.231873 3844.678467 269.266602 11109.351562 270.154572 4737.121582 270.206482 71428.96875 270.278046 7610.875488 271.167328 7375.737305 271.188904 6307.451172 271.208496 7749.943359 287.16449 4433.988281 287.200165 35054.1875 287.235443 6660.949707 287.275879 21356.0625 288.161041 7309.116211 288.21814 72866.1875 288.289215 188259.78125 289.178741 29813.308594 289.21701 33020.894531 289.253876 1574.760132 289.259613 1479.469604 289.290863 14243.097656 END IONS BEGIN IONS TITLE=CCMSLIB00016340200 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C11:0 (delta mass:168.1521) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-10-11-13(18)16-14(12(2)17)15(19)20/h12,14,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12-,14+/m1/s1 INCHIAUX=CPSCBBFKVQMHMD-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340200 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340200 SCANS=1795 50.391422 1845.66748 53.195229 1778.046509 55.055138 9811.197266 56.050381 89841.148438 57.034355 3550.77417 57.070793 29349.701172 57.665535 1827.491211 59.645161 1723.748169 67.055061 12354.207031 69.070786 23165.082031 70.004944 2005.799683 70.065948 2386.468994 70.81411 1924.307983 71.086372 18118.048828 72.70343 2018.676392 74.060867 300134.25 81.070625 53664.058594 83.086227 27180.433594 84.045151 11699.545898 85.101952 16210.214844 88.076363 8892.380859 91.77803 4590.754395 95.08622 140262.90625 99.081009 2586.021729 102.055595 392471.40625 106.086884 9497.138672 107.563034 2102.637207 108.536949 2247.815186 109.101784 32909.308594 109.724541 2137.567871 110.102173 1824.62439 111.117477 2589.104004 115.249527 1848.848633 116.071365 3251.430664 116.494164 1903.480957 120.066078 1028812.0625 125.841263 1994.694702 130.091293 2054.304932 130.325989 1878.739502 133.730591 2198.738525 133.942719 2325.64209 151.148819 20439.076172 151.153793 2401.81665 151.922607 2137.388916 156.314728 1881.829956 165.017059 2075.115967 169.159485 3322.431885 171.15332 2437.586182 201.971039 2173.173096 204.328125 2101.5271 224.20134 3646.9729 242.212341 9393.037109 242.249374 3326.616943 270.100433 2742.494629 270.207184 34965.121094 288.159393 4517.055664 288.217621 30997.205078 288.253967 22356.519531 288.2901 82661.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016340201 PEPMASS=289.156 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C5:0 (delta mass:84.0584) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) INCHIAUX=JROXMYGUCMIQQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340201 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340201 SCANS=1796 50.659473 21182.869141 57.07082 2069121.5 59.744011 23663.154297 60.045349 31509.996094 61.71669 22410.59375 74.007141 29251.171875 77.592949 29428.21875 84.081551 64555.664062 84.098137 29628.757812 85.065552 1377288.0 86.646118 30484.640625 88.040092 32256.300781 91.777702 74570.148438 102.091835 43306.09375 112.232422 31193.257812 118.065804 348618.8125 126.091896 111897.046875 130.029129 302156.59375 130.060638 39425.507812 130.065582 1194910.5 132.04451 46150.871094 132.081284 569153.0625 136.076431 36997.980469 142.065613 53915.832031 144.081177 577726.875 145.076599 224479.734375 146.011993 27681.203125 146.060516 4780692.0 152.227081 35813.632812 159.092178 7866669.5 160.076248 209523.6875 162.05542 754884.25 168.167084 27958.496094 169.076614 61732.335938 170.060745 569943.125 172.369461 27085.205078 173.071579 3700084.25 181.950928 27479.998047 185.496902 29976.529297 187.087158 636193.0625 188.071243 25416526.0 197.072678 29994.341797 205.097763 6254927.0 226.122986 34258.621094 243.149826 1403441.125 251.961319 29189.378906 253.134689 46480.757812 257.12912 325758.03125 271.144775 293776.3125 272.128723 37520.847656 289.155426 2552832.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340202 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C8:1 (delta mass:124.0878) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H23NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-12,15H,2-5,13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=DHSLATURJOOBBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340202 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340202 SCANS=1797 55.018436 3050.812744 55.054794 110687.609375 56.050022 12394.188477 56.965363 2590.161621 57.070446 3646.226074 58.065804 1475.86853 60.888073 1177.614624 61.011059 2063.223145 65.651649 1106.599121 67.05468 11949.175781 67.577759 1205.657959 68.00782 1379.072388 69.034081 1429.585083 69.070236 19531.171875 70.073929 1325.110229 71.085915 5034.184082 74.060356 2292.006836 74.096626 1474.090698 75.904594 1147.524658 77.038795 1427.274048 79.054527 7948.839844 81.070122 25003.96875 83.04953 2196.75 83.085892 6048.076172 83.761261 1332.102051 87.02697 1648.047241 87.077911 1222.077026 88.075951 4217.355469 88.650978 1253.244385 90.841805 1537.092896 90.846558 2699.199463 91.054207 7076.883789 93.069984 5387.392578 95.049316 1596.792847 95.085571 4069.525879 97.101273 113738.226562 102.055176 3622.113037 103.054077 12350.925781 104.052925 47152.984375 105.070122 3242.169922 107.049332 5213.332031 107.085732 7166.064941 109.101372 1542.89856 119.085663 4010.15332 120.080894 1338080.0 122.081337 2211.270752 123.116882 15194.933594 125.096138 15723.026367 127.041687 1494.900391 129.069351 2186.449219 131.049286 27094.244141 133.031982 21707.138672 136.07518 2516.495605 146.059677 2921.335205 149.059692 26804.140625 150.058472 62193.699219 161.132919 3426.23877 166.086472 699523.3125 191.104324 5995.745605 192.145782 1824.128418 196.16922 1514.966675 235.100159 2102.691895 242.1745 8814.936523 242.247864 10899.680664 244.170074 36778.800781 244.651306 2655.138916 262.226257 7064.239258 272.127716 1448.310181 272.167145 4001.281738 272.213074 1925.55249 290.081879 3708.337402 290.144104 15561.821289 290.173828 129613.75 290.215515 7764.949219 290.268738 23545.816406 293.042999 1425.793701 295.12207 1838.131958 END IONS BEGIN IONS TITLE=CCMSLIB00016340203 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C10:1 (delta mass:152.1195) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) INCHIAUX=ZWBQKNAVSZCQTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340203 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340203 SCANS=1798 71.085869 2476.105225 79.054619 18637.595703 81.033852 2790.871826 81.070267 24584.054688 82.073761 2523.756836 83.049629 2649.386475 83.085793 17502.363281 84.044518 1990.001221 84.089691 2390.164551 86.060356 10042.083008 87.507523 1977.265991 88.515366 1994.181763 91.054375 51105.902344 92.057686 2966.683594 93.070007 101842.945312 94.073631 3077.239502 95.049179 19567.103516 95.085693 16693.720703 97.065071 23533.650391 97.101547 2582.56958 100.075874 4782.500488 103.054337 41476.238281 103.060623 3334.917969 105.069931 30098.912109 106.073189 18362.580078 107.085602 30256.164062 109.065186 3427.420898 109.101395 5597.688477 110.121048 2834.481445 111.080513 5299.241211 111.116875 4633.313477 114.091682 2607.285156 115.179077 2653.50708 117.06974 2678.62085 119.085609 15351.712891 120.089073 10613.819336 121.064987 1404312.625 122.068466 5000.592773 123.071548 2620.705322 127.075378 3169.068115 131.085876 4714.651855 132.08847 3917.990234 133.101501 17933.085938 134.104446 17274.298828 135.116943 39925.777344 138.091537 274502.5625 144.088104 2335.266357 145.101349 15735.911133 146.104813 14583.954102 147.117203 16086.782227 148.120514 13307.530273 152.115341 4467.223145 153.12767 14840.521484 153.620056 2427.672852 159.11647 3731.602051 160.120651 4769.055664 161.132812 2756.947266 164.070709 22544.587891 169.086136 11646.871094 170.154419 29013.265625 172.120483 3478.802002 206.11795 3259.820557 227.128922 2961.333008 240.184631 3437.45166 258.193054 23697.244141 290.211761 549181.5 END IONS BEGIN IONS TITLE=CCMSLIB00016340204 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C8:0 (delta mass:126.103) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=XNWZOFXSPQXPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340204 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340204 SCANS=1799 57.070488 1486.936401 74.132698 1048.574707 80.947853 2112.076416 88.836182 1204.279785 92.113373 1010.75 94.465019 967.350891 94.774223 1108.665649 120.080742 25156.398438 121.083984 1549.445312 135.008713 1379.894897 137.820389 996.164368 166.086136 18134.964844 189.843155 1047.017456 292.197388 1283.634521 292.223724 11034.582031 END IONS BEGIN IONS TITLE=CCMSLIB00016340205 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C8:0 (delta mass:126.1031) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=XNWZOFXSPQXPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340205 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340205 SCANS=1800 51.531971 861.354126 54.916534 820.625854 55.119724 879.629822 59.544159 856.898987 60.017925 823.197998 61.565296 943.052734 62.058891 843.250854 62.190895 772.547668 69.070358 1223.839111 74.380089 842.713379 79.464317 909.786743 80.021347 819.542175 81.010071 858.353149 91.349709 922.936523 118.328621 1076.19751 120.080917 14432.274414 143.094162 1248.195557 166.086746 8130.673828 173.081573 995.214355 292.224731 11006.78125 293.227417 1133.064209 END IONS BEGIN IONS TITLE=CCMSLIB00016340206 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C8:0 (delta mass:126.1032) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=XNWZOFXSPQXPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340206 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340206 SCANS=1801 50.016102 881.370605 54.018715 901.273621 57.0704 1614.855713 61.982498 847.099731 69.008003 889.97052 75.219246 978.429932 80.948174 1748.626587 90.375458 946.219116 101.058922 1096.319336 116.124603 991.959351 120.080818 21599.150391 130.769211 1175.809326 153.092361 1117.507935 161.193298 1485.414185 166.086182 16834.857422 193.38356 1154.35791 END IONS BEGIN IONS TITLE=CCMSLIB00016340207 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C8:0 (delta mass:126.1033) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=XNWZOFXSPQXPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340207 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340207 SCANS=1802 50.241283 844.062622 51.237465 771.117371 57.070271 1750.568237 61.03989 1147.542236 67.161377 984.268555 68.35862 841.563538 69.749084 859.120972 75.901123 825.371033 80.948029 1899.31665 82.359718 929.904785 120.080811 23210.083984 121.101303 1042.258179 123.116371 1225.69043 140.094345 1158.403809 153.61702 1018.890503 166.086014 15260.09375 208.006821 1044.549927 292.223694 29091.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016340208 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C8:0 (delta mass:126.1034) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=XNWZOFXSPQXPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340208 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340208 SCANS=1803 56.626152 878.109558 66.920052 981.690369 82.252365 1275.963745 84.827866 951.384155 104.194939 1035.089722 107.749687 976.829834 120.080887 16231.001953 127.806244 1139.537109 129.027176 1079.408569 141.86525 1052.314697 143.094177 1335.999023 149.023605 1312.331543 166.086456 9863.182617 200.112793 1077.355957 240.591736 1258.940918 292.224854 17119.650391 293.228333 1275.342651 END IONS BEGIN IONS TITLE=CCMSLIB00016340209 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C8:0 (delta mass:126.1034) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=XNWZOFXSPQXPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340209 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340209 SCANS=1804 51.586494 887.202087 51.785667 906.429871 57.070412 1503.911011 66.135307 919.372803 71.897118 937.943787 80.947945 990.524963 89.499199 982.629028 112.29863 1017.546021 117.275749 979.071045 120.08065 17478.431641 123.116821 1346.541504 123.196609 1036.345581 166.086029 11474.712891 292.223541 10246.286133 END IONS BEGIN IONS TITLE=CCMSLIB00016340210 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C8:0 (delta mass:126.1035) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=XNWZOFXSPQXPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340210 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340210 SCANS=1805 54.369946 790.028748 57.626442 842.229065 80.347488 905.055969 81.070053 2055.869141 83.085899 894.755615 92.109749 947.908997 107.900368 932.96991 109.100845 1016.658325 113.594765 1064.951416 120.081062 6369.209961 123.11647 1397.216797 137.826126 1020.294128 166.086304 4931.630371 222.736923 1184.535156 236.082581 1113.404663 END IONS BEGIN IONS TITLE=CCMSLIB00016340211 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C8:0 (delta mass:126.1035) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=XNWZOFXSPQXPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340211 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340211 SCANS=1806 52.514549 904.626587 53.00964 909.321472 53.170143 1011.907898 56.42448 846.019226 57.070297 1104.566895 97.741791 1067.60083 97.840141 1057.608765 111.31395 1067.581543 120.080704 7726.162598 126.999428 908.97522 127.32962 1281.796753 134.615936 966.68457 149.023331 1103.483276 166.08606 5945.778809 176.065338 1071.097412 198.679672 1110.533325 224.112732 1088.666138 END IONS BEGIN IONS TITLE=CCMSLIB00016340212 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C8:0 (delta mass:126.1036) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=XNWZOFXSPQXPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340212 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340212 SCANS=1807 51.384727 821.746277 57.070339 1081.211304 62.695381 947.31958 64.802505 863.887329 80.948326 1168.830444 81.069977 2359.518066 89.366989 942.874756 96.056625 999.332458 120.080772 16228.722656 136.8237 1045.373047 142.578293 1066.123047 161.993988 959.538147 166.086349 14346.275391 251.081467 6134.26709 279.075653 5229.188965 292.224548 5522.058594 293.092377 1717.339478 END IONS BEGIN IONS TITLE=CCMSLIB00016340213 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C8:0 (delta mass:126.1037) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=XNWZOFXSPQXPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340213 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340213 SCANS=1808 55.021175 1023.855042 70.686234 874.304016 75.415588 928.872864 80.948029 2251.364502 81.070145 1214.608765 104.753685 1025.55835 120.080513 6796.223145 149.023483 969.842957 166.085815 4272.379395 213.81781 1200.118408 240.387787 1009.557617 END IONS BEGIN IONS TITLE=CCMSLIB00016340214 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C8:0 (delta mass:126.1037) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=XNWZOFXSPQXPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340214 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340214 SCANS=1809 53.070026 779.90155 55.018425 1677.075684 55.054787 2435.900635 56.965416 1268.404541 57.034027 1516.476685 57.067833 2103.179932 57.070465 39827.191406 60.385124 874.315796 67.054726 8512.169922 69.070335 5408.339844 71.085968 4515.264648 71.29583 970.750854 73.06485 1000.85968 76.561073 1090.776001 79.054504 2465.114502 81.033875 1208.053101 81.069992 10078.682617 83.085663 2386.878906 85.064774 1243.330566 85.101479 1230.898804 91.054298 5784.294434 93.069908 9098.504883 94.66291 1108.427734 95.049065 1823.647217 95.085571 9740.620117 97.065109 1050.711426 97.101456 1305.575439 99.080254 1603.870728 103.054726 1427.113525 105.032982 1135.541626 105.07016 2231.173096 107.049202 1366.57373 107.085709 6102.978027 108.080818 8611.107422 109.064964 1908.991455 109.101341 11796.467773 117.069832 1850.182739 119.08564 5451.94873 120.080933 285817.34375 121.065063 2388.83374 121.084541 10710.21582 121.101326 5451.469238 123.117104 1652.023682 127.112015 10638.62207 129.069931 1927.965698 129.252136 1094.551025 131.049301 6252.139648 131.085938 5129.256348 133.101395 5178.388184 135.080582 2244.92334 135.117355 2709.101318 137.059998 1419.951172 137.096893 1653.371826 139.111511 1412.475586 143.085617 1203.854004 145.1008 1460.004883 147.117203 2620.447998 149.060333 6624.570312 149.096207 1823.764038 149.132477 1386.246704 150.091476 6940.780762 151.07605 1222.894287 151.112076 5944.310059 153.091232 1380.653809 159.117264 1835.562988 161.133453 1246.44104 163.148132 1620.328003 166.086502 189648.671875 167.090042 9681.557617 168.102234 19635.660156 171.117325 1906.919678 173.134033 1764.734253 175.111954 1779.966675 175.148727 1313.22168 177.090652 1204.091187 177.127731 1518.075195 195.213547 1136.826782 197.08139 13973.19043 213.162521 1345.082642 232.177856 1175.918091 246.183731 1513.733276 273.185333 5222.272949 274.187531 1890.627563 275.125977 1145.292725 275.173401 1897.709106 275.201477 4894.178711 291.121796 1558.679688 291.197296 2295.191406 291.231018 2482.003418 292.161407 1292.644409 292.197144 4810.881348 293.139343 4332.525879 293.173157 2614.002197 293.210297 5387.883301 293.244598 1374.540283 END IONS BEGIN IONS TITLE=CCMSLIB00016340215 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C8:0 (delta mass:126.1037) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=XNWZOFXSPQXPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340215 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340215 SCANS=1810 55.525185 976.759033 60.891922 941.092285 87.712906 994.594482 93.800514 969.968079 120.080696 6917.877441 131.077011 862.827881 166.086044 4538.424805 190.845383 1048.326782 267.091034 1097.095093 END IONS BEGIN IONS TITLE=CCMSLIB00016340216 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C8:0 (delta mass:126.1037) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=XNWZOFXSPQXPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340216 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340216 SCANS=1811 53.35841 934.938293 53.859142 829.799133 62.432961 930.696106 80.948021 1543.68811 84.960236 885.655334 86.450745 1019.883667 88.677155 971.735779 89.322853 870.224121 114.582649 973.816589 120.080994 10284.689453 120.704399 1033.135864 138.478104 1055.778809 159.569153 1017.208313 166.086502 6506.306152 219.382111 1040.173218 261.964935 994.528564 END IONS BEGIN IONS TITLE=CCMSLIB00016340217 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C8:0 (delta mass:126.1037) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=XNWZOFXSPQXPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340217 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340217 SCANS=1812 50.098846 928.504883 54.979748 889.390747 57.070229 1127.939331 66.005989 983.234985 67.423096 877.06012 70.806839 874.093262 75.823341 942.803589 80.947884 2550.562988 81.086136 936.973816 116.716934 1147.093384 120.080727 12633.97168 134.069046 1082.607788 166.086456 12540.12207 229.489731 1123.092163 END IONS BEGIN IONS TITLE=CCMSLIB00016340218 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C8:0 (delta mass:126.1037) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=XNWZOFXSPQXPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340218 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340218 SCANS=1813 55.061131 892.395203 57.070381 1322.983398 58.914917 921.212646 62.764229 827.98584 69.412231 868.80542 75.446152 1040.958496 83.775261 1179.773804 88.335052 986.104858 95.086174 1151.345093 96.714745 920.762817 107.119324 1339.387207 108.972374 974.185425 114.065834 1243.70459 120.080688 14621.52832 127.255341 981.518311 134.131714 1035.007812 149.67778 1019.832886 153.739288 1096.977173 166.086441 12617.585938 173.334442 992.083557 174.270966 1155.20459 191.521835 1113.088501 292.192108 1208.351074 END IONS BEGIN IONS TITLE=CCMSLIB00016340219 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C8:0 (delta mass:126.1038) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=XNWZOFXSPQXPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340219 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340219 SCANS=1814 51.28912 898.059753 58.000526 753.818176 63.3536 802.067139 64.284843 930.286011 66.643776 991.673706 67.064423 845.671875 67.888069 873.512695 71.361626 889.984619 76.16964 891.411865 80.9478 1442.690918 91.598625 1009.839966 120.080933 5808.365723 166.086304 4570.079102 191.698044 1051.717285 END IONS BEGIN IONS TITLE=CCMSLIB00016340220 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C8:0 (delta mass:126.1043) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=XNWZOFXSPQXPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340220 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340220 SCANS=1815 57.070423 12141102.0 59.049557 149548.859375 61.160892 89187.453125 67.054665 662803.5 71.119202 89076.242188 77.039024 221729.765625 77.983559 92108.195312 82.998001 96986.375 86.888634 97980.359375 90.846489 129806.84375 91.054413 267047.03125 103.054268 909083.25 107.049156 453232.65625 109.10125 1270536.625 120.080917 93094832.0 127.111816 4470049.0 131.049347 1609198.375 148.075607 162711.203125 149.05986 2222678.5 154.365967 101955.929688 166.086487 70007640.0 244.652222 184416.078125 246.185394 1006757.6875 273.04068 110334.117188 274.183472 126755.5625 287.971497 118388.71875 292.188965 3209713.75 END IONS BEGIN IONS TITLE=CCMSLIB00016340221 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C8:0 (delta mass:126.1043) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=XNWZOFXSPQXPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340221 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340221 SCANS=1816 77.039101 1714.843262 79.054779 22498.609375 81.034088 5994.948242 81.070473 76409.320312 82.07357 1317.405151 83.049812 13520.930664 83.086143 34576.835938 85.028938 2491.01709 85.065376 17597.236328 85.101715 2839.930908 89.060463 1656.544678 90.847145 2246.972168 91.054695 22668.097656 93.064865 2622.892578 93.070351 51444.878906 95.049614 50464.882812 95.085938 79472.9375 96.069153 1293.804932 96.089172 2355.355225 97.065262 20318.027344 97.1017 22844.583984 99.039085 1132.030518 99.044456 45818.347656 99.080856 54123.710938 100.084526 2170.296143 101.060104 8282.410156 103.054657 26851.806641 105.070244 31558.833984 106.073662 1463.128906 107.049446 16299.060547 107.085739 48795.8125 107.092453 2537.799316 109.065079 23255.3125 109.101463 84484.125 110.068802 2180.208496 110.104645 5232.900391 111.04393 1942.831299 111.080811 26599.820312 111.117264 18192.46875 113.059746 2271.133301 113.096413 5455.385254 117.070137 10368.829102 119.0858 33975.191406 120.080978 1728616.25 121.065826 10331.848633 121.084351 180890.8125 121.101189 37958.46875 122.104408 1557.269287 123.044449 3264.480713 123.080597 35479.328125 123.116943 33490.777344 124.083115 1966.587646 125.059593 2368.197998 125.096115 21267.447266 125.13237 1935.662109 127.07576 9326.472656 127.111855 82289.046875 128.115143 8297.912109 129.07016 2292.845459 131.049179 34252.226562 131.085663 20301.707031 132.052338 2828.583008 133.064621 5608.687012 133.101181 31736.041016 134.104614 1914.787354 135.04393 1548.177612 135.08017 19532.138672 135.116776 38671.824219 136.084167 1276.429932 136.120651 1243.356934 137.05983 5698.212891 137.096085 27270.914062 137.132278 12532.365234 139.039078 27142.736328 139.075302 5947.668457 139.111633 11238.178711 141.070145 1729.527832 141.091705 10001.859375 143.085037 6080.052246 145.101074 22874.324219 147.080551 7877.726562 147.116882 27203.623047 148.120316 1563.485352 149.059647 39312.972656 149.096039 32810.503906 149.132538 38016.039062 150.063721 2475.880859 150.100052 1872.35437 150.135468 2075.640869 151.075043 6502.119629 151.111679 75603.148438 151.148315 2631.282471 152.115021 7027.478027 153.09108 9016.488281 153.126724 2990.540771 155.106369 10045.811523 157.100937 10697.532227 159.079926 2613.345703 159.11702 21668.802734 161.096146 12389.566406 161.132721 10862.800781 163.111755 29507.478516 163.14801 8383.386719 163.590591 1376.247681 164.115326 2634.052002 165.018738 2024.498291 165.091431 11810.571289 165.126984 14083.296875 165.163971 5595.594238 166.086243 1197368.125 167.089767 148514.796875 167.10466 6165.195801 168.092407 11010.612305 168.106827 1559.564209 169.100586 1876.78186 171.116821 8031.091797 173.096115 5624.184082 173.132507 15308.90332 174.879288 1449.251099 175.112289 9555.223633 175.147995 10434.800781 177.090897 5695.862305 177.127716 19158.039062 177.163422 6430.002441 178.13147 1786.309692 179.106903 9301.524414 179.142929 5984.305664 179.179398 1524.948608 181.012924 3273.448975 181.049332 6279.239258 181.121552 2195.479004 183.101181 2248.489502 183.116241 2171.613525 185.132553 2505.715088 187.11203 13830.360352 187.147766 6322.20166 189.112564 2333.460938 189.127365 11354.259766 189.164261 1843.546387 191.106293 5869.695801 191.142303 10388.569336 193.122467 36275.023438 193.15834 2502.776611 194.125366 5469.025879 195.065582 2432.011475 197.116226 1480.343262 197.13205 6026.371582 199.023605 7392.487793 199.14772 8110.993164 201.127869 2014.681396 203.144241 1723.917725 205.122284 7718.884277 205.158295 2373.008545 205.195114 2809.350342 207.101379 1786.291992 207.138138 6314.865723 209.117218 2749.616455 211.14856 1852.921143 215.143753 3004.790039 215.179794 6025.452148 217.158829 6535.092773 219.063751 1857.4198 219.173874 2416.726562 219.211365 2989.10083 221.080795 4781.141113 223.097427 2620.405029 223.132645 20063.443359 223.203751 1670.57605 229.159698 2397.966309 229.194901 8794.264648 233.152649 7938.049316 235.13092 1458.564331 237.075653 78625.359375 237.111252 2154.710449 237.146667 2353.317383 238.078964 10728.710938 239.17894 6846.495117 244.650803 3235.011475 246.185806 20091.742188 247.132629 1859.067993 247.167862 3238.246826 247.20665 11759.322266 251.163757 14939.512695 257.117676 1714.366577 257.18988 17628.841797 265.176971 1459.44104 273.183716 2187.264648 274.114471 6241.167969 274.183502 2864.932129 275.12796 6549.442871 275.164154 11567.40918 275.200348 72625.101562 275.272461 7401.111328 276.202454 10444.328125 285.240662 1592.290283 291.194641 9447.539062 291.228973 1695.778809 292.126892 11058.707031 292.157654 2628.824707 292.193451 19159.482422 292.226349 2633.191406 292.261871 1583.091553 293.136841 26001.472656 293.173218 19166.839844 293.210022 121381.710938 293.282837 60321.335938 294.177277 2948.725586 294.213654 16865.388672 294.285645 6882.524902 END IONS BEGIN IONS TITLE=CCMSLIB00016340222 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C10:0 (delta mass:154.135) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) INCHIAUX=NAWJHHYDDZFUPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340222 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340222 SCANS=1817 55.054813 16498.814453 57.070351 494014.875 58.46806 15841.737305 67.054527 164345.75 67.05719 11011.839844 69.070312 62254.699219 71.0858 769893.0625 75.878181 12679.008789 77.038536 14351.595703 81.07003 559898.0625 83.085823 30610.060547 85.101318 465089.875 91.054169 190739.453125 93.069862 555969.0625 95.049278 68429.078125 95.085548 547804.8125 95.255684 17815.578125 97.101646 16685.015625 103.054024 204924.21875 106.999542 17519.150391 107.005562 60980.199219 107.413185 14415.390625 121.064804 27461062.0 122.068092 963320.875 137.132629 84984.625 138.091354 9131527.0 139.094742 333190.875 155.143066 372889.3125 172.16954 220739.734375 198.185364 77396.085938 292.226593 3251441.25 293.232208 220629.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016340223 PEPMASS=292.243 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C12:1 (delta mass:180.1564) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C17H29N3O/c1-2-3-4-5-6-7-8-9-10-11-17(21)19-13-12-16-14-18-15-20-16/h10-11,14-15H,2-9,12-13H2,1H3,(H,18,20)(H,19,21) INCHIAUX=DTCPNQLQYZZBEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340223 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340223 SCANS=1818 95.062012 4462.0 95.084595 111.0 96.065521 227.0 97.066086 110.0 112.089027 2845.0 113.092506 110.0 121.101509 77.0 274.235718 249.0 292.243866 777.0 293.248474 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340224 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C9:4 (delta mass:132.0574) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=C=CC=CC=CC=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C19H20N2O/c1-2-3-4-5-6-7-12-19(22)20-14-13-16-15-21-18-11-9-8-10-17(16)18/h2-12,15,21H,1,13-14H2,(H,20,22) INCHIAUX=KKEMPCGXYFKYJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340224 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340224 SCANS=1819 52.593067 1012.743774 55.018169 3154.344727 55.054729 14128.910156 57.070305 2719.221191 60.449944 933.987915 67.054619 10673.367188 68.552872 1012.111755 69.070114 4572.149902 71.049332 3235.101074 71.082329 1543.481689 71.085785 13000.782227 79.054276 10240.052734 81.033524 5435.760254 81.069954 16658.458984 83.049217 3211.290771 83.085556 9261.588867 83.502388 1117.531128 84.08065 2286.106934 85.028236 1593.020264 85.064926 3808.649414 86.096634 1176.342529 91.054146 9446.727539 93.069824 16210.722656 94.064903 3076.38501 95.049095 59990.859375 95.085472 18030.25 97.064972 6130.375 97.10112 6680.897461 99.08046 12009.12207 101.059418 1236.717285 105.069839 15669.591797 107.048866 3555.650635 107.08535 14101.000977 109.028076 1240.846558 109.064941 5949.529785 109.100998 9152.322266 111.04377 3453.725342 111.080605 5994.187988 113.059799 1454.547974 117.069748 5972.539062 119.085464 10881.713867 121.039177 1639.043945 121.064743 3857.428955 121.101082 8421.125 123.043839 1435.673828 123.080315 9307.816406 123.116737 2265.687988 125.096016 5412.837891 127.111946 1410.250854 131.085785 8173.391602 133.101257 10616.532227 135.080444 4548.401855 135.116684 7086.783203 137.095718 8172.631836 139.11232 1940.178833 141.090759 4217.841797 143.085312 1494.5271 144.080704 138563.90625 145.101013 9784.982422 147.080292 4498.348145 147.116943 7299.236816 149.09584 15919.90918 149.132584 2835.782959 151.111679 67358.273438 153.091431 1883.04834 153.127502 1357.004272 155.106964 2194.604248 156.995193 7640.750488 159.116684 10001.682617 161.095963 4507.20166 161.107513 6585.259766 161.132446 2431.636475 163.111725 24844.041016 165.127396 13055.831055 167.105988 2300.998291 169.101776 2512.002686 171.101257 1505.832886 173.132111 3067.980225 175.112411 1396.386841 177.127289 13110.036133 177.145447 3281.727051 179.10611 2237.879395 183.117218 1463.087036 187.11171 3985.34375 189.111923 2522.30249 193.122299 1996.754395 195.137924 1373.229004 205.12207 4427.414062 222.148361 3772.50415 223.132492 21477.919922 223.152542 8541.244141 229.195175 5128.394531 237.147507 2408.302734 247.205704 3452.08374 251.037857 2230.392822 257.190338 4221.711914 275.199341 27717.697266 276.138031 5175.121094 293.082916 4368.120117 293.160736 3354.268066 293.207001 102542.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016340225 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C14:3 (delta mass:204.1509) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC=CC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15(2)17(20)21/h9-15H,3-8H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1 INCHIAUX=JXAJSQRGIQCOHP-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340225 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340225 SCANS=1820 74.25396 0.0 74.254562 0.0 74.255173 0.0 77.029655 0.0 77.030296 0.0 77.030937 0.0 77.033508 2301.836426 77.036011 0.0 77.036652 0.0 77.037292 0.0 79.049377 0.0 79.050041 0.0 79.050705 0.0 79.05471 37771.796875 79.058838 0.0 79.059509 0.0 79.060173 0.0 81.064552 0.0 81.065247 0.0 81.065933 0.0 81.070786 30383.316406 81.074829 0.0 81.075523 0.0 81.076218 0.0 83.044716 0.0 83.045433 0.0 83.04615 0.0 83.049744 5592.103516 83.053329 0.0 83.054047 0.0 83.054764 0.0 83.081337 0.0 83.082054 0.0 83.082779 0.0 83.085648 4378.726562 83.089233 0.0 83.089958 0.0 83.090675 0.0 83.796326 0.0 83.797058 0.0 83.797783 0.0 83.800697 2277.464111 83.803642 0.0 83.804367 0.0 83.805092 0.0 85.059029 0.0 85.059769 0.0 85.060516 0.0 85.06498 19266.285156 85.069389 0.0 85.070137 0.0 85.070877 0.0 87.326744 0.0 87.327515 0.0 87.328293 0.0 87.331383 2317.450439 87.334488 0.0 87.335258 0.0 87.336037 0.0 90.045212 0.0 90.046021 0.0 90.046837 0.0 90.055748 844969.75 90.063835 0.0 90.064644 0.0 90.065453 0.0 90.066261 0.0 91.048782 0.0 91.049606 0.0 91.050438 0.0 91.054558 12507.637695 91.059525 0.0 91.060349 0.0 91.061172 0.0 93.062706 0.0 93.06356 0.0 93.064407 0.0 93.070374 56117.261719 93.075439 0.0 93.076294 0.0 93.077141 0.0 95.07901 0.0 95.079895 0.0 95.080772 0.0 95.086052 37713.1875 95.091309 0.0 95.092186 0.0 95.093063 0.0 97.058113 0.0 97.059021 0.0 97.059921 0.0 97.065369 9266.728516 97.069893 0.0 97.070801 0.0 97.071709 0.0 99.074402 0.0 99.075333 0.0 99.076271 0.0 99.080948 3429.864014 99.084656 0.0 99.085587 0.0 99.086525 0.0 105.063187 0.0 105.064201 0.0 105.065224 0.0 105.070335 14091.775391 105.075569 0.0 105.076591 0.0 105.077614 0.0 107.076546 0.0 107.077599 0.0 107.078651 0.0 107.086006 81800.976562 107.092484 0.0 107.093536 0.0 107.094582 0.0 109.093231 0.0 109.094315 0.0 109.095398 0.0 109.101883 30803.488281 109.108032 0.0 109.109116 0.0 109.110199 0.0 111.074699 0.0 111.075813 0.0 111.076927 0.0 111.081367 2730.174805 111.08577 0.0 111.086884 0.0 111.08799 0.0 117.061531 0.0 117.062729 0.0 117.063934 0.0 117.069939 8948.982422 117.076027 0.0 117.077232 0.0 117.07843 0.0 119.076744 0.0 119.07798 0.0 119.079208 0.0 119.085373 18736.402344 119.092781 0.0 119.094017 0.0 119.095253 0.0 121.088745 0.0 121.090012 0.0 121.09127 0.0 121.101387 176120.40625 121.1101 0.0 121.111366 0.0 121.112625 0.0 123.072983 0.0 123.07428 0.0 123.075577 0.0 123.080757 3601.199707 123.085938 0.0 123.087234 0.0 123.088524 0.0 123.107956 0.0 123.109253 0.0 123.11055 0.0 123.117027 5511.508301 123.123505 0.0 123.124794 0.0 123.126091 0.0 124.25872 0.0 124.260033 0.0 124.261353 0.0 124.266602 2392.51709 124.271858 0.0 124.27317 0.0 124.274483 0.0 125.087944 0.0 125.089272 0.0 125.090599 0.0 125.095909 2532.129883 125.101288 0.0 125.102615 0.0 125.103943 0.0 131.073853 0.0 131.075272 0.0 131.076691 0.0 131.085236 28724.144531 131.093887 0.0 131.095322 0.0 131.096741 0.0 133.089706 0.0 133.091156 0.0 133.092621 0.0 133.101349 25674.21875 133.109848 0.0 133.111313 0.0 133.112762 0.0 135.068634 0.0 135.070129 0.0 135.071625 0.0 135.080551 13434.18457 135.087997 0.0 135.089493 0.0 135.090973 0.0 135.105865 0.0 135.107361 0.0 135.108856 0.0 135.116302 16090.495117 135.125229 0.0 135.126709 0.0 135.128204 0.0 137.086197 0.0 137.087708 0.0 137.089233 0.0 137.095322 2870.92749 137.101746 0.0 137.103256 0.0 137.104782 0.0 145.087723 0.0 145.089386 0.0 145.091034 0.0 145.100983 38519.6875 145.110626 0.0 145.112274 0.0 145.113937 0.0 147.10405 0.0 147.105743 0.0 147.107437 0.0 147.115891 14056.125 147.126114 0.0 147.127808 0.0 147.129501 0.0 149.083633 0.0 149.085358 0.0 149.087082 0.0 149.095718 16207.176758 149.106079 0.0 149.107803 0.0 149.109528 0.0 149.121628 0.0 149.123352 0.0 149.125076 0.0 149.131989 2453.66748 149.13887 0.0 149.14061 0.0 149.142334 0.0 153.595062 0.0 153.596863 0.0 153.598663 0.0 153.605896 2724.12207 153.613174 0.0 153.614975 0.0 153.616776 0.0 158.067261 0.0 158.069138 0.0 158.07103 0.0 158.08046 13799.567383 158.091766 0.0 158.093643 0.0 158.095535 0.0 159.101532 0.0 159.103439 0.0 159.105347 0.0 159.11676 19402.675781 159.128174 0.0 159.130081 0.0 159.131989 0.0 161.117325 0.0 161.119263 0.0 161.121201 0.0 161.132843 13951.055664 161.142548 0.0 161.144485 0.0 161.146423 0.0 162.168015 0.0 162.169983 0.0 162.171936 0.0 162.179779 2519.547119 162.187607 0.0 162.18956 0.0 162.191528 0.0 163.098541 0.0 163.100525 0.0 163.102493 0.0 163.110397 3624.786377 163.120605 0.0 163.122574 0.0 163.124557 0.0 163.132462 0.0 163.13443 0.0 163.136414 0.0 163.14827 47118.867188 163.159851 0.0 163.161835 0.0 163.163803 0.0 172.079376 0.0 172.081512 0.0 172.083664 0.0 172.096512 14250.005859 172.107285 0.0 172.109421 0.0 172.111557 0.0 177.111877 0.0 177.11412 0.0 177.116348 0.0 177.127533 4430.800781 177.138779 0.0 177.141022 0.0 177.14325 0.0 177.145493 0.0 177.14772 0.0 177.149963 0.0 177.163376 41861.242188 177.176788 0.0 177.179031 0.0 177.181274 0.0 186.094482 0.0 186.096893 0.0 186.099304 0.0 186.111343 10403.464844 186.125854 0.0 186.128265 0.0 186.130676 0.0 187.122177 0.0 187.124619 0.0 187.127045 0.0 187.148895 155074.109375 187.168304 0.0 187.170746 0.0 187.173172 0.0 200.107407 0.0 200.110092 0.0 200.112778 0.0 200.126205 9470.132812 200.139664 0.0 200.142349 0.0 200.145035 0.0 205.124222 0.0 205.126999 0.0 205.129791 0.0 205.132584 0.0 205.135361 0.0 205.138153 0.0 205.157761 219135.734375 205.182739 0.0 205.185516 0.0 205.188309 0.0 212.111115 0.0 212.114044 0.0 212.116974 0.0 212.128708 3611.323486 212.140427 0.0 212.143356 0.0 212.146286 0.0 212.548401 0.0 212.551331 0.0 212.554276 0.0 212.56604 2363.508789 212.577972 0.0 212.580917 0.0 212.583847 0.0 276.171387 0.0 276.17572 0.0 276.180084 0.0 276.201843 10235.314453 276.223938 0.0 276.228271 0.0 276.232635 0.0 294.152466 0.0 294.157257 0.0 294.162048 0.0 294.205109 285488.0625 294.243164 4607.136719 294.257507 0.0 294.262299 0.0 294.26709 0.0 323.22406 0.0 323.229584 0.0 323.235077 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340226 PEPMASS=294.253 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C12:0 (delta mass:182.166) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C17H31N3O/c1-2-3-4-5-6-7-8-9-10-11-17(21)19-13-12-16-14-18-15-20-16/h14-15H,2-13H2,1H3,(H,18,20)(H,19,21) INCHIAUX=DUMNSLWQWAJNSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340226 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340226 SCANS=1821 50.353527 1555.290161 51.964497 2101.018311 55.018158 2416.843018 55.05468 13667.078125 56.965176 11795.554688 57.033863 2083.304932 57.070297 37862.328125 58.073685 1855.742432 60.044731 1850.14856 64.304459 1705.104248 67.054504 31835.054688 67.939575 1315.83667 68.049728 19127.146484 69.069962 15102.21582 70.065437 2132.382324 71.049408 3655.602539 71.085724 45631.226562 72.080925 2691.116455 79.054138 18729.5 81.033722 3564.898193 81.069939 46670.035156 81.074455 2781.920166 83.049576 2137.885498 83.060349 37578.878906 83.085335 20770.916016 84.080757 6190.693848 84.959656 105900.585938 85.064705 6760.656738 85.100784 12546.155273 85.962601 2101.927002 86.096237 12290.006836 87.770882 1651.664185 88.952591 2160.28125 91.053993 12783.032227 93.069717 26806.84375 94.657021 2008.995117 95.060234 2709104.75 95.084892 46614.144531 96.057266 6601.336426 96.063484 51475.296875 97.06469 6471.921875 97.101044 23265.142578 99.080246 44097.332031 102.091278 2076.60791 102.970222 28096.976562 105.069954 16697.578125 107.048935 1920.567505 107.085388 26539.615234 109.101021 25078.828125 110.071152 2808.321045 111.080376 8804.210938 112.086739 1953331.0 113.083382 5560.905273 113.090073 33501.253906 117.069534 2936.791748 119.08535 10204.138672 120.080612 57873.53125 120.088959 2083.043213 120.980621 10649.844727 121.084091 50816.070312 121.101257 18078.955078 122.088097 3111.921875 123.080284 3218.207031 123.116486 12275.261719 125.096283 23115.912109 128.115326 1665.131836 131.085907 5771.104004 133.100662 11649.995117 135.080261 6695.302734 135.116486 17177.375 137.096283 3476.227539 145.101166 9058.764648 145.62027 2114.92627 147.116333 12569.362305 149.095947 2394.518311 149.132187 9793.537109 151.111633 32872.304688 159.116592 2916.852051 161.132599 14062.839844 163.11145 17180.917969 163.147751 3429.403076 165.127243 3707.156006 165.813309 1594.987427 166.086243 32489.632812 167.089691 38021.320312 168.091415 8513.433594 171.101761 1861.725586 171.115509 2849.296875 171.138748 2320.172119 173.132477 5991.617188 175.148331 3321.100586 179.143021 9538.228516 185.131592 2924.321045 189.112015 12570.62207 189.126617 2653.013184 200.200409 1985.719604 207.137726 1999.269287 210.389023 1785.67395 221.151871 1763.348267 226.766586 2895.853271 231.150848 3339.960693 231.650528 2628.775391 235.168549 3030.916016 238.07164 2115.178955 240.156845 2769.99707 241.194519 5760.98291 243.090149 12691.932617 244.139755 7880.397461 247.056 5129.770996 247.077118 22431.099609 247.559128 10226.005859 248.05632 3720.180664 248.938538 1842.125977 249.055176 2430.997314 253.114502 1799.25354 253.144318 11035.324219 256.081299 6622.973145 256.564728 6485.390625 257.061462 2837.050049 258.565155 6407.920898 259.066772 13317.899414 259.205505 10063.885742 259.563568 2856.78418 260.066803 1873.008423 261.10083 7275.583984 270.077759 1834.314941 272.122772 2691.874756 273.288513 1754.433472 275.200104 2726.550293 276.242645 142547.140625 277.216217 50375.074219 277.246063 10019.749023 293.209503 10027.057617 293.263214 2165.470947 294.253021 1982526.5 295.151917 8481.492188 295.255859 150031.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016340227 PEPMASS=295.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C10:3 (delta mass:148.0879) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC=CC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C15H22N2O4/c1-2-3-4-5-6-7-8-9-14(19)17-12(15(20)21)10-11-13(16)18/h4-9,12H,2-3,10-11H2,1H3,(H2,16,18)(H,17,19)(H,20,21) INCHIAUX=BUSQQRKSIZQDSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340227 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340227 SCANS=1822 50.437717 1098.821533 51.709995 856.092041 55.018364 2946.55835 55.054695 8149.842773 56.049995 1162.297363 56.140835 960.993408 60.044754 2788.166016 61.040028 5473.977539 62.324661 970.582703 62.493942 971.014954 65.044083 911.108337 67.05455 8641.275391 67.487274 946.299011 69.033806 1090.556641 69.070229 1437.290039 69.310745 1184.152954 71.049423 1328.879517 79.054375 52963.820312 81.033928 1199.699463 81.070023 10372.979492 81.782539 1016.617737 81.857246 1148.146729 82.58403 1237.981445 83.049095 1432.292236 83.060486 53903.121094 84.044479 119363.0 84.080849 11478.447266 85.028442 1506.727417 85.047791 1538.141357 91.054253 16381.015625 93.069901 105165.21875 94.073547 1794.434326 95.049225 4840.658691 95.085419 2296.352783 98.059906 1208.109497 99.044189 1511.801514 100.736107 1084.148804 101.070923 47861.234375 102.054832 10110.869141 105.069862 25022.908203 107.048981 2857.8125 107.085533 45812.089844 107.092392 2515.013916 109.064949 1691.804688 109.100952 1848.020386 111.044327 1518.165894 113.059647 1560.15625 117.070091 1498.886841 119.085464 5548.955078 121.06456 2021.104126 121.101181 59668.5625 123.080414 1437.709961 123.116592 1956.706909 125.096207 1521.140137 126.021324 3872.765625 129.065811 136566.0 130.049927 330514.625 131.053391 8592.645508 131.085571 27059.738281 133.101059 2314.033691 135.080093 2282.079834 135.117096 1352.531616 143.085342 1663.512451 145.100967 1321.049683 147.07637 73722.9375 147.116318 1577.032104 147.877121 1164.689819 149.096161 110983.460938 150.099792 5387.631836 151.112289 2409.316895 153.089951 1408.526855 157.10112 1995.062744 159.032257 1237.702515 161.133057 2271.87207 163.075714 2818.45874 166.122375 19498.865234 175.111511 2840.811279 177.092148 1788.852051 179.070236 1286.030762 181.085693 11922.204102 187.111633 1228.863525 189.127655 1604.105713 192.13829 6257.84082 204.138412 1767.042603 205.102905 1442.310791 209.084763 1760.761108 217.123322 1930.63916 231.138397 4888.916504 232.134354 2052.411865 232.170609 2245.068115 235.134354 2096.532959 235.819366 1446.294189 241.123062 2088.936523 249.161713 1417.821655 250.143768 1250.550049 252.159286 55577.726562 253.074646 2084.37793 253.163071 2360.400146 259.132812 1850.081543 259.16925 4031.186523 277.144806 6634.651367 277.212616 1229.966309 278.139648 10777.225586 294.133575 1376.171875 294.166931 2745.630371 295.158661 10878.724609 295.201782 2267.641113 END IONS BEGIN IONS TITLE=CCMSLIB00016340228 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C9:0 (delta mass:140.1207) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H25N3O3/c1-2-3-4-5-6-7-8-14(19)18-13(15(20)21)9-12-10-16-11-17-12/h10-11,13H,2-9H2,1H3,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=IKBJAPPZDPUDPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340228 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340228 SCANS=1823 55.054718 2738.977051 56.050011 1407.218384 59.04966 1869.590454 60.04493 1699.064941 62.240807 956.290039 67.054672 964.157043 70.065506 4171.473633 71.049515 1207.995117 72.081245 5154.618164 81.070015 7092.021973 82.052719 1662.774292 83.060555 5289.394043 83.085663 4311.015137 84.044426 1988.580811 84.080948 7088.02832 85.065254 1408.962402 85.601982 1142.917847 86.096466 9005.761719 93.044975 3199.359375 95.054756 1797.325562 95.060486 18422.724609 100.14769 929.230347 107.049309 1248.306763 110.07135 121587.859375 111.055275 3196.194092 112.087013 13692.150391 116.070763 1564.797241 120.080856 1341.674194 123.116905 8051.764648 123.271027 961.008911 129.102173 4019.546631 136.075699 2468.856934 137.079544 1683.831787 156.076889 46868.539062 207.065643 1697.770874 208.044052 1524.739136 208.068848 1562.81311 222.021927 3749.447266 222.172958 3672.944336 223.179993 2408.25 232.180756 5483.580078 235.180893 6007.99707 250.191528 109988.546875 251.173981 4822.81543 252.206741 6088.337402 252.582977 1095.268311 260.128723 1726.799072 278.138916 2160.616699 296.151764 9043.225586 296.197083 210496.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016340229 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C14:2 (delta mass:206.1672) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H29NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15(2)17(20)21/h11-15H,3-10H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1 INCHIAUX=SCZFOGJSBSZWMP-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340229 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340229 SCANS=1824 74.253952 0.0 74.254555 0.0 74.255165 0.0 79.050758 0.0 79.051422 0.0 79.052094 0.0 79.054756 2860.487549 79.057373 0.0 79.058037 0.0 79.058708 0.0 81.065109 0.0 81.065804 0.0 81.066498 0.0 81.070648 27583.349609 81.074844 0.0 81.075539 0.0 81.076225 0.0 81.187828 0.0 81.188522 0.0 81.189217 0.0 81.191994 2353.258545 81.194756 0.0 81.19545 0.0 81.196144 0.0 83.081345 0.0 83.082062 0.0 83.082779 0.0 83.086372 5188.68457 83.089951 0.0 83.090668 0.0 83.091385 0.0 85.059731 0.0 85.060478 0.0 85.061218 0.0 85.064941 5025.451172 85.068634 0.0 85.069382 0.0 85.070129 0.0 89.055717 0.0 89.056511 0.0 89.057312 0.0 89.060501 2913.600342 89.06369 0.0 89.064484 0.0 89.065285 0.0 90.045204 0.0 90.046013 0.0 90.046822 0.0 90.05574 1219548.375 90.063835 0.0 90.064644 0.0 90.06546 0.0 91.049614 0.0 91.050438 0.0 91.051262 0.0 91.054558 2717.140381 91.057838 0.0 91.05867 0.0 91.059494 0.0 93.064377 0.0 93.065224 0.0 93.066078 0.0 93.070335 5455.47168 93.074585 0.0 93.075439 0.0 93.076294 0.0 94.27771 0.0 94.278572 0.0 94.279442 0.0 94.282913 2234.028564 94.286461 0.0 94.287331 0.0 94.2882 0.0 95.079086 0.0 95.079964 0.0 95.080841 0.0 95.086121 36039.992188 95.091316 0.0 95.092194 0.0 95.093071 0.0 96.083244 0.0 96.084137 0.0 96.085037 0.0 96.088608 2522.206543 96.092178 0.0 96.093071 0.0 96.093964 0.0 97.059929 0.0 97.060837 0.0 97.061745 0.0 97.065369 2878.525879 97.069 0.0 97.069908 0.0 97.070816 0.0 97.096222 0.0 97.09713 0.0 97.09803 0.0 97.101662 3546.539795 97.105286 0.0 97.106194 0.0 97.107101 0.0 99.074402 0.0 99.07534 0.0 99.076271 0.0 99.080948 4405.755859 99.085594 0.0 99.086525 0.0 99.087463 0.0 105.063187 0.0 105.064209 0.0 105.065231 0.0 105.070335 4366.585938 105.075447 0.0 105.076469 0.0 105.077492 0.0 107.077477 0.0 107.078529 0.0 107.079575 0.0 107.085884 17330.320312 107.09214 0.0 107.093193 0.0 107.094238 0.0 109.091812 0.0 109.092888 0.0 109.093971 0.0 109.10154 57887.378906 109.109116 0.0 109.110199 0.0 109.111282 0.0 111.073593 0.0 111.074707 0.0 111.075813 0.0 111.081367 4681.823242 111.085762 0.0 111.086876 0.0 111.087982 0.0 119.076653 0.0 119.077881 0.0 119.079117 0.0 119.085281 14291.026367 119.092667 0.0 119.093895 0.0 119.095131 0.0 121.092415 0.0 121.093681 0.0 121.094948 0.0 121.101265 12916.105469 121.108932 0.0 121.110199 0.0 121.111458 0.0 123.106758 0.0 123.108055 0.0 123.109352 0.0 123.117126 38959.082031 123.124802 0.0 123.126091 0.0 123.127388 0.0 124.677589 0.0 124.678909 0.0 124.680229 0.0 124.685509 2629.399414 124.690788 0.0 124.692108 0.0 124.693428 0.0 125.086624 0.0 125.087952 0.0 125.089279 0.0 125.095917 4358.207031 125.102806 0.0 125.104134 0.0 125.105461 0.0 133.089783 0.0 133.091232 0.0 133.092697 0.0 133.10144 24794.480469 133.108398 0.0 133.109863 0.0 133.111313 0.0 133.112778 0.0 135.107361 0.0 135.108856 0.0 135.110352 0.0 135.116302 3775.191895 135.123734 0.0 135.125214 0.0 135.126709 0.0 139.1026 0.0 139.104156 0.0 139.105713 0.0 139.111938 3469.686279 139.119736 0.0 139.121292 0.0 139.122849 0.0 147.10405 0.0 147.105743 0.0 147.107437 0.0 147.115906 15720.276367 147.126114 0.0 147.127808 0.0 147.129501 0.0 149.121628 0.0 149.123352 0.0 149.125076 0.0 149.131989 3247.981934 149.138916 0.0 149.14064 0.0 149.14238 0.0 161.119278 0.0 161.121216 0.0 161.123154 0.0 161.132858 5258.381348 161.14061 0.0 161.142548 0.0 161.144485 0.0 162.489761 0.0 162.491714 0.0 162.493683 0.0 162.501541 2709.648438 162.509476 0.0 162.511429 0.0 162.513397 0.0 165.114609 0.0 165.116623 0.0 165.118637 0.0 165.126678 3388.213623 165.136719 0.0 165.138733 0.0 165.140747 0.0 172.083664 0.0 172.0858 0.0 172.087952 0.0 172.096512 3232.145996 172.105148 0.0 172.107285 0.0 172.109436 0.0 175.055176 0.0 175.057373 0.0 175.05957 0.0 175.068359 2708.586182 175.07724 0.0 175.079437 0.0 175.081635 0.0 189.141434 0.0 189.143906 0.0 189.146362 0.0 189.163635 91826.273438 189.181107 0.0 189.183578 0.0 189.186035 0.0 207.151215 0.0 207.154037 0.0 207.15686 0.0 207.173828 33965.886719 207.19072 0.0 207.193542 0.0 207.196381 0.0 236.217621 0.0 236.221069 0.0 236.224518 0.0 236.238297 3500.719971 236.252106 0.0 236.255539 0.0 236.258987 0.0 250.194473 0.0 250.198227 0.0 250.201981 0.0 250.216995 2717.145264 250.231995 0.0 250.235748 0.0 250.239502 0.0 255.077164 0.0 255.081039 0.0 255.0849 0.0 255.100357 2892.950439 255.115875 0.0 255.119736 0.0 255.123596 0.0 260.183868 0.0 260.187866 0.0 260.191833 0.0 260.207764 3547.266846 260.22934 0.0 260.233307 0.0 260.237305 0.0 278.186493 0.0 278.190887 0.0 278.195282 0.0 278.22168 20596.802734 278.24231 0.0 278.246704 0.0 278.251099 0.0 296.167755 0.0 296.172577 0.0 296.177429 0.0 296.182251 0.0 296.220947 338796.65625 296.25946 3833.744385 296.273956 0.0 296.278809 0.0 296.28363 0.0 296.288483 0.0 296.293304 0.0 296.298157 0.0 296.302979 0.0 296.307831 0.0 296.312653 0.0 296.317505 0.0 296.322327 0.0 309.015289 0.0 309.020447 0.0 309.025604 0.0 309.046234 3303.120361 309.066895 0.0 309.072052 0.0 309.077209 0.0 316.800751 0.0 316.806091 0.0 316.811462 0.0 316.832855 2785.174805 316.854248 0.0 316.859589 0.0 316.864929 0.0 323.224121 0.0 323.229645 0.0 323.235138 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340230 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C12:2 (delta mass:178.1359) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C17H29NO3/c1-4-5-6-7-8-9-10-11-12-13-15(19)18-16(14(2)3)17(20)21/h10-14,16H,4-9H2,1-3H3,(H,18,19)(H,20,21) INCHIAUX=UUOITRNOFVARFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340230 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340230 SCANS=1825 52.650978 6853.688965 54.741398 6234.778809 55.018524 13296.837891 55.054802 231739.890625 57.034008 20848.642578 57.057709 10738.150391 57.070374 48867.246094 57.90847 5896.446289 59.04966 8240.520508 61.575417 7671.618652 65.039017 13030.742188 67.054665 644260.3125 69.070297 128068.671875 70.065399 34193.96875 71.049538 96690.085938 71.085915 9882.095703 72.081161 4717166.0 74.096748 12985.614258 79.054474 58646.183594 81.034081 7691.22998 81.070129 547343.5 83.049477 23326.716797 83.085838 104229.21875 84.044571 17094.773438 85.065155 45071.3125 85.101395 21816.205078 86.096603 21518.027344 91.054314 105974.960938 93.070068 94065.632812 95.049339 42544.578125 95.085655 986866.5625 97.06485 47057.363281 97.101379 76684.898438 98.060143 63333.140625 105.070076 118510.070312 107.085686 114620.585938 109.065056 38436.363281 109.101341 333254.21875 109.108948 14412.150391 110.06044 16451.896484 110.669456 7500.048828 111.080589 35115.125 111.117081 13304.304688 113.096199 9267.650391 116.07077 181967.984375 118.08638 3936922.75 119.085686 226529.515625 121.101395 69497.84375 123.080376 27796.457031 124.076271 13093.318359 126.091545 202427.5625 133.101242 156964.796875 135.116852 63691.613281 137.096405 13047.056641 137.132523 41646.722656 138.091385 13653.556641 140.10733 28048.140625 151.111313 7570.741699 151.148026 52450.941406 154.985703 9136.129883 161.132675 470746.09375 165.127563 13658.68457 166.131805 8966.040039 177.127274 8821.914062 179.14328 252295.40625 180.147491 7652.704102 194.154144 10193.401367 208.207993 9957.010742 212.164734 18685.029297 232.215683 8071.313477 233.189606 10653.204102 250.216965 2361678.25 254.212051 8872.998047 260.211426 8474.192383 278.214966 73645.3125 296.222809 670329.4375 315.088898 7140.176758 END IONS BEGIN IONS TITLE=CCMSLIB00016340231 PEPMASS=296.269 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C10:2 (delta mass:150.104) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C17H33N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-11-15-19-14-10-9-13-18/h6-8,12,19H,2-5,9-11,13-16,18H2,1H3,(H,20,21) INCHIAUX=UISWAEBDPRJUST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340231 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340231 SCANS=1826 70.065544 23937.970703 71.049507 5927.563477 72.081184 262633.46875 72.915855 6389.268066 74.714928 5737.561523 75.092056 13272.216797 78.854919 5760.945801 79.054527 57976.679688 81.033806 302941.1875 81.07019 112235.53125 82.790726 5535.303223 83.049469 60539.25 84.044746 7182.505371 84.081009 149693.78125 91.054169 24027.484375 93.069939 37083.15625 95.049347 187081.5 95.085762 10105.111328 96.044701 8710.083984 98.060005 74697.445312 105.070282 44463.863281 107.085716 33396.386719 109.064926 27345.9375 109.101425 9859.484375 112.112251 486813.3125 114.023956 6751.123535 118.634468 5408.947266 123.116661 23114.005859 124.076157 7193.206055 124.570702 5234.541016 129.138931 101749.867188 130.065018 4997.022461 130.122833 5967.751465 133.101349 53644.550781 138.090729 6489.132324 146.165482 30649.929688 151.112106 366026.40625 178.050568 7492.501953 178.067398 5897.055664 180.138474 109819.0625 208.169998 160707.84375 217.8284 5702.593262 222.039505 7381.164551 222.185715 577695.0 239.211548 54388.027344 250.107346 30932.681641 251.212067 8161.103027 277.737885 6627.577148 278.258667 38511.097656 279.243195 571686.625 296.269592 2269490.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340232 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C10:2 (delta mass:150.1036) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C15H24N2O4/c1-2-3-4-5-6-7-8-9-14(19)17-12(15(20)21)10-11-13(16)18/h6-9,12H,2-5,10-11H2,1H3,(H2,16,18)(H,17,19)(H,20,21) INCHIAUX=ZWYLEOBXJAYRRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340232 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340232 SCANS=1827 50.688465 3565.728271 53.038902 3681.60498 53.191433 4407.997559 55.017933 20052.935547 55.054344 33742.101562 56.049805 14326.338867 57.034065 51448.257812 57.069927 20027.667969 60.044594 5431.875488 60.080833 29134.835938 67.054695 198715.375 67.05806 8725.177734 68.057602 7618.864746 69.03392 29882.105469 69.07032 108578.71875 71.049576 38136.496094 71.085716 17426.869141 73.064926 5814.47168 73.884125 3233.248779 76.03936 7655.855957 79.054543 109155.570312 80.057373 18528.632812 81.03331 19828.441406 81.070145 264220.84375 81.391228 3648.426758 82.073174 9976.947266 83.049614 37686.929688 83.060646 260573.140625 83.085304 23970.033203 84.044624 530478.8125 84.063606 4975.061035 84.081146 35469.511719 84.088432 3852.663574 85.028641 416678.4375 85.047531 22909.582031 85.065041 60680.46875 86.096375 7206.601074 87.044456 42167.734375 88.039574 4049.6875 91.054367 206839.28125 92.057411 9466.355469 93.070053 215100.765625 94.073395 31125.833984 95.049194 49853.898438 95.085686 124443.882812 97.064911 58761.566406 97.100861 9686.576172 99.0438 19804.78125 99.080551 35673.449219 100.075638 4495.247559 101.059692 10126.664062 101.071083 276558.90625 102.055016 47030.359375 104.965477 4104.846191 105.070007 210706.5 106.072952 9248.644531 107.049377 49386.875 107.085686 216066.03125 108.052658 4889.737305 108.08873 19941.519531 109.058037 5266.12793 109.064888 97969.5 109.101349 433916.25 110.104591 15331.470703 111.044144 40270.765625 111.080338 28077.054688 113.059952 33558.371094 115.038902 17422.537109 115.075439 45759.613281 116.070496 4789.665527 117.069916 46003.695312 119.049484 5483.726562 119.08564 112411.710938 121.064934 79265.859375 121.101349 105374.007812 122.104744 22083.324219 123.044006 21799.878906 123.080605 63679.058594 123.108871 7553.714844 123.116959 129989.867188 124.120193 4750.635254 124.309563 4582.962891 125.060165 31515.087891 125.096497 33395.734375 126.127411 6276.490234 127.593727 4145.430664 129.065933 892743.9375 130.050079 2447450.0 131.05368 80321.328125 131.085648 117303.09375 132.053757 4282.17627 132.08873 21023.880859 132.440308 4298.320801 133.064651 37242.042969 133.101318 598432.375 134.096146 27094.1875 134.104691 30286.371094 135.080338 66336.90625 135.116791 50207.109375 136.120667 5520.719727 137.060135 32902.601562 137.096283 152623.46875 137.131912 6077.644531 138.053726 4908.418457 138.091446 6296.361328 139.036972 9830.555664 139.075439 29087.867188 139.112991 4130.009766 140.143372 18042.431641 141.055298 5688.286133 141.069672 10003.989258 141.090744 6698.960449 143.07045 30552.908203 143.085739 19236.572266 145.064865 26061.939453 145.101501 73612.578125 147.07663 1352284.625 147.116287 42407.917969 148.080429 42830.988281 148.120758 5655.516602 149.060074 19384.505859 149.09642 88670.585938 149.13266 24200.197266 150.100021 27926.109375 151.076447 30028.738281 151.11203 589670.5625 152.116287 8150.34082 153.091599 20838.882812 155.071152 7146.45459 155.085815 21310.083984 155.106567 32714.570312 157.10141 46367.140625 158.105148 6090.990723 159.069244 5850.868164 159.080811 47790.386719 159.116959 79694.976562 161.09642 45389.449219 161.133026 37128.523438 163.075806 50485.511719 163.112228 31432.480469 165.054657 5685.683105 165.09111 32879.90625 165.127945 21633.080078 167.107346 20816.160156 167.994125 15376.253906 168.048813 5852.50293 168.13858 238742.90625 169.087494 4822.980957 169.101364 32712.103516 169.141983 5729.567871 171.117157 41182.6875 173.096375 28450.703125 173.132553 66549.984375 175.076859 5951.78418 175.11174 35850.378906 175.14888 29039.714844 177.091553 40487.976562 177.127609 37570.828125 179.10759 23630.771484 179.14267 5125.721191 181.086441 17705.224609 181.101318 9582.640625 181.122971 8620.493164 181.605545 4488.0625 183.116898 43434.875 185.13327 33925.496094 187.076447 6178.25293 187.112198 50105.253906 187.147736 41020.90625 189.128357 8137.337891 189.165192 4709.097168 191.107269 22531.638672 191.14386 22269.525391 193.122833 9818.695312 195.10199 15680.725586 195.118866 6645.077148 195.138367 8243.3125 197.098511 5923.400879 197.132828 77686.289062 198.136627 5332.116211 199.112396 9115.021484 199.149124 21433.957031 201.092255 7861.436035 201.127716 57599.1875 201.164047 5886.324707 203.142975 29804.935547 204.147202 7445.512207 205.086884 7550.077637 205.122818 40729.09375 205.159546 16830.435547 207.119171 9970.544922 207.138779 7190.794434 213.164932 4899.597168 215.107986 17305.408203 215.1436 133399.578125 215.181091 16534.333984 216.148285 6832.934082 217.123672 9605.233398 217.160156 25253.28125 219.10408 5408.170898 219.138046 88588.625 219.155975 4580.430664 221.15477 17707.052734 223.132217 33310.054688 223.169998 6340.796387 225.128937 36950.492188 225.163834 9819.047852 231.140289 5315.730469 232.14418 5004.61084 233.118759 18639.646484 233.153992 119927.421875 234.151825 26074.560547 234.185059 54159.140625 235.170471 10092.209961 237.113312 5192.493164 237.148407 35959.289062 239.127701 89243.71875 243.138275 154820.828125 243.176712 15077.578125 244.143082 6838.154297 249.151718 6372.208008 250.150238 4452.489746 251.175949 31370.203125 252.159714 36020.273438 252.195648 110790.289062 260.137146 5040.791992 260.172333 4754.816406 261.118896 15863.77832 261.148499 267976.15625 261.185913 36719.019531 262.152618 25728.816406 262.181793 6205.955078 275.94986 4060.610352 278.147156 7742.903809 278.220306 6097.328613 279.126678 10246.075195 279.158051 193407.75 279.197266 8264.37207 280.154633 162522.140625 280.192474 21515.798828 281.158722 4903.715332 283.414642 4335.351562 296.157501 9432.881836 296.187073 17478.095703 296.213776 7096.898438 297.179993 751768.6875 298.204437 162755.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016340233 PEPMASS=297.289 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C14:1 (delta mass:208.1816) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC(=O)NCCCCN INCHI=InChI=1S/C18H36N2O/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(21)20-17-14-13-16-19/h12,15H,2-11,13-14,16-17,19H2,1H3,(H,20,21) INCHIAUX=FULQXVCOMXSIBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340233 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340233 SCANS=1828 76.526955 1185.31543 79.054237 9694.199219 81.069931 29853.158203 82.945076 1767.054077 83.085571 24637.269531 84.959587 1418.026123 85.101196 2868.105713 86.09124 1042.451416 86.096313 7310.335449 86.705116 1293.403687 89.107246 32445.970703 90.976593 5343.8125 93.06987 17784.361328 95.085403 39416.195312 95.090927 2171.242432 97.064651 23988.363281 97.101006 16749.353516 98.060028 22407.341797 99.080368 2857.303711 100.075516 1744.428223 107.085358 25514.779297 109.101105 43692.449219 111.080315 9807.274414 111.116722 9308.571289 112.075844 10960.803711 113.095909 5997.733887 114.091316 2729.44751 119.085411 1573.268311 121.101036 58076.484375 123.080574 1975.527832 123.116508 12870.989258 125.095963 5458.432617 125.131721 1759.311279 126.091103 11190.244141 127.11142 2182.563477 128.106888 1940.500366 133.064697 4889.534668 133.100739 1537.379883 135.116669 47849.941406 137.132553 2429.078125 138.127335 2149.481934 139.112198 4267.702637 140.106613 2980.615234 142.12233 1445.073364 147.11615 1900.337158 149.13208 13827.858398 151.14798 1671.394043 151.812027 1171.582764 154.122314 2856.016113 158.133392 1079.265991 158.927383 1488.606323 163.147919 2564.10376 165.924255 1091.664795 168.138779 1705.249146 176.938873 1517.290405 190.258865 1316.937866 191.179184 52556.703125 196.204666 1265.893921 203.179321 1655.722412 204.93161 1273.060547 209.189484 20616.808594 226.215958 26601.128906 232.928268 15028.769531 238.216339 21320.232422 250.9384 12746.527344 261.221741 1720.7677 279.192871 1419.722412 279.231293 11402.325195 280.262909 1157958.625 280.76123 1572.059082 297.289276 850018.75 297.831696 1551.055786 END IONS BEGIN IONS TITLE=CCMSLIB00016340234 PEPMASS=298.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C9:4 (delta mass:132.0577) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=C=CC=CC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H19NO3/c1-2-3-4-5-6-10-13-17(20)19-16(18(21)22)14-15-11-8-7-9-12-15/h2-13,16H,1,14H2,(H,19,20)(H,21,22) INCHIAUX=LNVIDRSIHXBCSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340234 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340234 SCANS=1829 53.039356 2427.196533 55.018745 3280.376953 55.055164 101155.257812 56.058304 4158.78418 57.034428 17561.853516 57.070793 30265.519531 59.049969 3023.63208 60.45776 2609.144287 64.701881 2604.675537 65.039452 14079.800781 67.039368 5457.779297 67.055084 726198.625 67.069252 12508.375 68.058426 78122.71875 69.034157 3690.014404 69.07074 174025.28125 70.074036 15724.328125 71.049988 96534.554688 71.08638 14955.640625 72.053207 3460.782227 72.089813 2784.869629 77.039246 7043.342285 78.577141 2470.335938 79.054962 124076.53125 80.058311 20974.513672 81.049171 13441.870117 81.070595 1455940.625 81.089577 21303.689453 81.382378 2823.618652 82.073898 166312.21875 83.049911 32089.992188 83.086258 265346.40625 83.105743 2663.938232 84.053139 2941.642822 84.089546 27138.283203 85.029152 4508.687012 85.065453 100149.84375 85.101883 15312.633789 86.068901 6209.444824 86.096764 4959.85791 91.054764 96984.59375 92.058182 6760.347656 93.070526 187227.90625 94.074028 25369.316406 95.04998 23742.34375 95.058792 12256.510742 95.086121 1621734.5 95.110283 23442.132812 96.089462 243864.734375 96.098877 3478.663574 97.065445 117450.9375 97.101768 198867.34375 98.068832 11174.00293 98.10508 30981.283203 99.04467 7182.199707 99.08107 83889.476562 100.084496 6129.544434 101.060471 15898.466797 103.054863 16727.339844 105.070412 557114.875 106.073463 22550.724609 107.049644 27110.681641 107.086067 191680.390625 108.089149 30035.287109 109.065399 33295.164062 109.101662 828221.375 110.069267 2797.434326 110.104965 137717.328125 111.080963 71880.679688 111.11734 46727.601562 112.084442 13102.290039 112.120819 5561.590332 113.060104 23706.46875 113.096573 36216.929688 115.075752 15574.938477 117.070442 18092.939453 118.073555 4000.452881 119.086021 141401.90625 120.042435 10952.984375 120.081177 1647443.5 120.115105 19239.978516 121.064896 5268.761719 121.084587 19821.166016 121.101578 392812.25 121.136017 3446.051758 122.104904 80784.445312 123.080879 85137.28125 123.117241 399305.15625 124.08387 14920.536133 124.120491 74579.03125 125.096504 55312.734375 125.133072 6524.806152 127.075951 22865.757812 127.111916 7010.115723 128.115936 3411.95459 131.049911 14164.758789 131.085922 74649.484375 132.08931 13846.456055 133.06575 28447.466797 133.101562 160188.015625 134.104721 39315.199219 135.081284 22020.396484 135.117218 242931.03125 136.08493 4722.335449 136.12027 66363.757812 137.09642 54955.007812 137.132767 159564.53125 138.099899 14471.256836 138.135986 42609.832031 139.0755 7108.921387 139.112015 44990.03125 140.115021 3560.144775 141.091217 18680.412109 145.101501 62891.78125 146.104828 17563.041016 147.117172 236279.765625 148.120544 64648.320312 149.060043 30119.519531 149.09639 37037.421875 149.132874 98798.90625 150.100906 4032.71167 150.136551 26478.412109 151.077164 4003.779785 151.112045 42926.484375 151.148285 44328.121094 152.115829 6662.812012 152.151978 11039.625977 153.091309 7140.07959 153.127869 18117.744141 155.107651 3257.430908 157.101776 3379.795166 159.117294 46975.394531 160.120285 12734.329102 161.132828 246621.46875 162.136047 76069.992188 163.111755 26760.255859 163.148315 45643.496094 164.116119 5011.643555 164.151901 12002.675781 165.127838 92181.140625 165.163971 6655.571777 166.086533 1266826.125 166.131104 21628.416016 166.142303 10909.091797 167.089859 19112.46875 167.107101 18274.449219 167.144073 4764.817383 169.086319 5522.544922 169.122787 3515.551514 173.132645 53616.121094 174.136108 17710.701172 175.148499 57751.65625 176.152344 13782.848633 177.128235 28226.117188 177.164017 33998.21875 178.130875 6558.820312 178.167603 16430.539062 179.143448 102979.734375 180.146866 35059.359375 181.122437 12471.112305 183.138321 3965.741699 187.148544 54016.683594 188.152588 22163.630859 189.164505 3785.054932 191.143021 16247.402344 192.148285 4617.463867 193.159912 11315.794922 195.13829 13323.020508 196.142181 5550.229004 201.164001 19275.84375 202.167419 13474.195312 203.107285 3337.605225 204.146423 3389.143799 205.159088 15860.688477 209.1539 24637.072266 210.157623 4161.84375 215.179932 4600.549805 219.174683 3668.926025 219.210922 12006.21875 221.117584 3053.323242 223.132889 4751.822266 223.169754 27445.458984 224.172668 6939.289062 233.191696 4796.539551 233.227707 6008.874023 234.230896 5071.142578 237.185501 7066.391113 243.174225 4402.358398 243.21109 65489.339844 244.215027 39199.722656 250.089401 25464.451172 251.12674 3199.953125 252.103714 13465.161133 252.13829 22506.242188 252.234161 3841.909912 261.14859 6689.147949 261.191956 5155.486328 261.221863 143493.96875 262.152069 4639.522949 262.18985 12922.038086 262.225189 68464.109375 263.164093 5672.419922 279.232605 130596.0625 280.163269 3816.563965 280.23587 79760.015625 297.243622 5962.626465 298.244354 5536.864746 299.063629 26008.283203 300.0625 20938.398438 520.854736 3113.925293 END IONS BEGIN IONS TITLE=CCMSLIB00016340236 PEPMASS=298.238 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C14:1 (delta mass:208.183) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H31NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15(2)17(20)21/h13-15H,3-12H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1 INCHIAUX=YROJFPRDUOFHER-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340236 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340236 SCANS=1831 77.005806 1921.625854 77.039627 1233.008423 79.050468 2688.029297 79.054832 46575.886719 80.058174 5402.427734 81.070465 173259.65625 82.0737 17043.091797 83.049782 11259.612305 83.08609 181527.125 84.089302 14339.820312 85.028999 7250.959473 85.065292 27394.722656 85.101685 29078.910156 86.060806 3030.247314 86.068634 1918.734009 86.105103 2439.164795 87.080902 5823.410645 90.055466 1438690.375 91.054176 11675.234375 91.059052 52597.695312 92.059326 2653.076172 93.070312 91221.960938 94.073723 7121.14209 95.016327 8528.22168 95.049507 8158.500977 95.085968 208168.375 96.089348 27209.988281 97.065231 51829.835938 97.101601 128008.585938 97.604195 1426.542969 98.068695 5909.200195 98.104828 15161.992188 99.044601 8548.325195 99.080795 40446.488281 100.076134 2889.544434 100.084251 2957.908936 101.060043 10202.943359 101.096542 5612.64502 103.226387 1424.272705 105.033813 1953.118164 105.070351 20372.808594 106.073944 1190.893677 107.049622 3232.845947 107.085892 85193.570312 108.089294 12879.667969 109.065002 10300.109375 109.101501 184003.640625 110.068886 1457.421509 110.104637 22077.710938 111.044586 9879.376953 111.073135 2216.335449 111.08075 41576.273438 111.117104 57704.199219 112.08403 3245.701904 112.120491 6684.108887 112.878944 1265.235474 113.060036 15976.044922 113.096336 19910.974609 114.091522 2729.523926 114.099327 1945.180542 115.075668 2215.562988 115.112045 1629.156616 117.06987 1680.588257 119.085716 24511.712891 120.089447 1477.708252 121.065063 2705.415283 121.101379 192202.578125 122.104683 29198.066406 123.080551 11370.501953 123.116966 77335.234375 124.120293 11468.392578 125.060158 3042.776611 125.096207 32926.917969 125.132645 19535.318359 126.099609 2714.749023 127.075592 6832.227051 127.111633 11382.173828 128.107025 2745.97583 128.115982 2240.760742 129.054276 1867.902466 129.091354 3195.306396 131.07045 2635.931152 131.085587 12250.442383 132.089142 1571.607422 133.06543 1785.682373 133.101135 33575.128906 134.104965 2570.258545 135.043457 1364.276367 135.08046 6736.88916 135.116867 143508.515625 136.084625 1596.176392 136.120285 24055.146484 137.095398 12435.00293 137.132538 25635.316406 138.135834 5752.069336 139.07515 2075.933838 139.11171 27494.765625 140.115005 5443.998535 141.070099 2356.428223 141.091202 5010.350098 141.127762 7050.28418 142.122314 1470.163574 143.084839 1541.785156 143.106216 3173.006348 143.555496 1630.784912 145.101181 12542.568359 146.105286 1683.179321 147.080383 2546.281494 147.116791 35672.613281 148.120514 5844.446777 149.096375 9701.947266 149.132446 58311.976562 150.135666 14937.383789 151.112015 12590.072266 151.148117 13284.69043 152.115082 3009.308594 152.152252 2011.116211 153.090912 3234.344238 153.127487 14568.186523 154.131226 2840.72876 155.085602 2875.52002 155.106628 5550.833496 155.143539 2399.926758 157.101379 6604.770996 158.076843 1593.333618 159.080765 6461.415039 159.116577 10091.501953 161.096329 11229.898438 161.132385 22272.515625 162.136002 3226.517822 163.075668 6158.716797 163.111526 7090.249023 163.147964 21922.455078 164.11496 2045.321655 164.151642 7614.942383 165.127274 13660.021484 165.164093 8853.271484 166.130859 1512.470825 167.105957 1810.886597 167.142975 10019.024414 169.087021 1982.949829 169.100937 6887.299805 169.123032 2402.125 169.158859 2030.18457 170.118134 6340.249023 171.080856 2062.0271 171.117142 6464.475098 171.136993 2100.796387 173.09584 9092.541016 173.132416 8542.615234 174.136307 1465.460571 175.075226 1779.412476 175.111282 1532.864014 175.148514 19526.746094 176.151306 2491.811035 177.127365 1716.477905 177.164093 9028.070312 178.167709 1428.244263 179.142838 9954.009766 179.179565 6373.250488 181.101501 1849.200073 181.121429 1411.379883 181.158813 6284.259766 183.081024 2282.330811 183.116837 12846.400391 183.138306 2260.800293 184.121628 1592.705933 185.095856 3051.125977 185.132584 2153.737061 187.075073 2745.384521 187.111984 7678.628906 187.147415 4755.417969 189.091431 3005.754639 189.127686 1609.427734 189.163742 12413.84668 191.143387 2171.230713 191.179352 92053.578125 192.182877 19619.734375 193.123444 1874.134766 193.159103 7712.12793 195.118179 2641.593506 195.138763 3105.075439 196.121109 2084.944824 197.09581 9061.896484 197.13266 9892.735352 197.154968 2083.263672 199.112076 7482.703125 201.090973 7967.687012 201.12825 12578.398438 201.164185 1543.143188 203.17955 6944.800293 204.183151 1596.182861 205.195602 2642.043457 207.174164 6029.245605 209.133896 2439.25293 209.155807 1721.446655 209.190002 45804.699219 210.193909 8425.051758 211.111694 10469.9375 211.148331 9938.493164 211.167511 2470.086426 213.126526 5535.628418 213.163422 1948.485107 215.106674 6628.90918 215.143616 3160.506348 215.181137 1834.655518 216.147476 1413.396973 217.121017 1694.722534 217.158676 1465.717651 217.195221 9515.359375 219.175949 1742.812622 219.210617 15499.482422 220.214035 14494.311523 221.107712 1796.695923 221.132141 1986.638428 221.190399 6696.266602 221.225159 2698.401855 223.148178 1679.981201 223.169342 2473.48584 225.090759 2021.730347 225.127716 6257.545898 225.164062 9302.725586 225.184052 2000.678345 227.143448 2945.918457 229.122208 5296.600586 229.159836 9897.749023 229.194458 1801.921021 230.247879 9636.086914 233.226608 2518.389404 235.206085 8514.876953 237.163635 2250.454102 237.185135 2577.459961 237.221588 8016.522949 238.223984 13205.30957 239.106598 1858.193359 239.14296 10662.349609 239.180603 2199.352539 239.20192 1801.346191 239.235153 2479.095459 240.145401 1569.580811 240.232971 6206.566895 241.122284 3301.912109 241.158859 2661.333496 243.100861 2005.626587 243.13887 6328.858398 243.174194 1885.71167 243.210846 7093.485352 244.214859 5364.926758 245.226089 27875.197266 246.232056 1834.692993 247.20578 5533.929199 247.242096 10515.504883 251.200027 5575.235352 252.14592 2480.13501 252.207138 2669.776123 252.232544 15295.832031 253.158646 17212.445312 253.194321 7290.036621 253.216217 4666.407715 254.162109 6492.64502 255.138687 5459.323242 255.175034 2931.697754 256.181122 5537.333008 256.235443 1888.374756 257.118378 2087.607422 257.151825 10352.395508 257.189667 9471.456055 258.158691 1660.750854 258.242432 27060.722656 258.270416 1951.696777 258.279327 1939.644287 259.167389 1704.753174 261.22171 8789.34668 262.224762 8052.40625 263.203674 3799.783691 263.236267 23933.009766 264.239685 5622.839844 265.21637 27414.646484 265.252441 7062.186523 270.192627 2402.688232 271.142975 1720.720825 271.170074 8474.428711 271.205292 12994.676758 279.231598 35386.429688 280.234894 31783.013672 281.153809 12446.789062 281.189697 22133.220703 281.24649 2677.391113 282.19278 2735.55249 282.278717 149024.15625 283.132599 2139.72583 283.170807 1947.97937 283.226715 7013.866699 283.282288 11345.799805 284.138184 1590.833496 297.153137 1650.255127 297.184052 8362.600586 297.243073 7849.493652 298.149719 7043.141602 298.186218 19059.808594 298.238617 111578.820312 298.310577 9049.947266 298.345032 2411.857666 299.063538 1664.378174 299.16391 70870.148438 299.200226 186680.109375 299.240021 25657.138672 299.306671 8956.439453 300.16687 14486.28418 300.203094 35760.667969 300.233612 15080.032227 300.322754 2529.800781 317.174591 23234.208984 318.179047 5287.152344 END IONS BEGIN IONS TITLE=CCMSLIB00016340237 PEPMASS=298.285 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C10:1 (delta mass:152.1197) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C17H35N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-11-15-19-14-10-9-13-18/h8,12,19H,2-7,9-11,13-16,18H2,1H3,(H,20,21) INCHIAUX=QMIGMCFBWNYGBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340237 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340237 SCANS=1832 70.065468 127869.179688 70.068077 7305.443359 71.0494 10926.130859 71.91494 9263.087891 72.081154 1360747.125 72.393707 10408.27832 75.09201 60500.195312 76.880707 8148.277344 79.054497 87007.304688 81.070145 76256.28125 82.628159 10325.353516 83.049545 18967.355469 83.085747 94144.664062 84.04451 89299.960938 84.081001 1440701.25 91.054611 10463.632812 92.375183 9145.132812 93.070107 154108.359375 95.085747 91040.914062 96.129028 9209.408203 97.064896 205993.875 98.060226 510763.15625 104.869217 10029.990234 107.085663 182498.46875 109.101036 45305.199219 111.080803 22517.226562 112.075699 55455.417969 112.112244 2899273.0 120.987595 9556.175781 123.11731 15000.332031 126.091171 13426.983398 129.138824 363554.34375 130.122971 52934.210938 135.11702 569723.6875 136.062393 79609.265625 138.128647 19431.488281 140.107544 21517.849609 146.165451 51180.066406 147.117111 45180.742188 153.127563 157877.15625 154.122299 14053.30957 170.154495 56216.863281 182.139084 17988.097656 182.154266 334749.875 203.052917 11335.726562 209.201538 39794.128906 210.185486 306681.75 224.201447 2993481.5 241.2276 291941.6875 253.227814 98228.648438 278.855774 12426.15332 280.274963 65971.257812 281.258759 3018407.25 298.285156 9236509.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340238 PEPMASS=298.31 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C14:0 (delta mass:210.1975) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C19H39NO/c1-3-5-7-8-9-10-11-12-13-14-15-17-19(21)20-18-16-6-4-2/h3-18H2,1-2H3,(H,20,21) INCHIAUX=MDJHGVOVCQBZIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340238 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340238 SCANS=1833 55.018215 9250.702148 55.054688 14970.893555 57.033913 5921.864746 57.07032 85174.3125 60.044846 2233.881348 62.060524 1277.391846 67.054535 44405.753906 68.057808 6793.59375 69.070129 44250.914062 70.073624 2170.9021 71.012901 2214.046631 71.049217 5706.847656 71.085785 51832.394531 72.080872 1903.372314 72.089142 1524.387451 74.060326 14151.298828 74.096664 20430.185547 74.702515 1331.484863 79.054565 14184.088867 80.057381 1409.984985 81.069992 67811.03125 82.073303 9326.472656 83.049187 2967.550293 83.085609 35359.3125 83.483368 2323.190186 84.089188 2449.949707 85.064812 5624.617188 85.097313 1203.981079 85.101303 22689.6875 86.059982 2034.300537 87.043968 6962.760742 88.075699 69072.578125 88.112228 9851.956055 91.054108 2677.411621 93.069962 17749.269531 94.072868 1808.001709 95.085503 70510.273438 96.088638 9147.605469 97.064735 8904.171875 97.101044 20208.746094 98.104576 1816.702271 99.080261 3246.619629 100.07547 5120.852539 102.091377 41746.632812 104.897881 1318.963135 105.069527 2437.247314 106.073448 1406.282715 107.085434 21729.380859 108.088722 6463.748535 109.101173 44931.765625 110.104332 7594.973145 111.080345 3207.466553 111.116531 5152.592773 111.332932 1344.949829 113.09597 14235.629883 114.092262 1622.795166 114.099281 1591.245483 116.106804 15766.9375 119.085754 5570.184082 121.065208 1463.535034 121.101311 24778.136719 122.104729 3197.952148 123.116608 18072.257812 124.12014 3438.748047 125.095787 5735.167969 127.111511 6454.408691 130.122345 7864.73584 131.085495 3490.435059 133.100769 13198.716797 135.11676 25393.167969 136.119797 2980.480713 137.132401 6805.853027 139.111237 2540.396484 141.127228 8394.214844 144.138214 14425.389648 145.100632 1903.902466 147.116776 8332.053711 149.096603 2889.795654 149.132645 12346.029297 150.136154 2561.209961 151.11171 3140.146729 151.14888 2878.507568 153.091797 1766.732422 153.127655 18672.003906 154.131348 2786.404785 155.143723 1383.687134 158.153564 14388.725586 159.117172 2256.068848 161.131577 2889.397461 163.147858 6127.856445 165.127747 2040.532959 167.106323 2884.869385 167.142563 3101.396729 169.122513 24876.259766 169.158752 8781.796875 170.125687 2411.79541 172.169281 6267.509766 173.131989 5779.094727 175.147263 1832.417969 176.151535 1588.013794 177.127365 1577.658569 179.142761 1826.569214 183.138 57393.058594 184.141876 13448.625977 186.185699 2933.979492 228.232147 153529.375 229.235886 7176.491699 233.225647 6822.473145 234.229111 1879.971069 242.247742 342505.875 243.210541 6902.299805 243.250778 17751.455078 244.213257 2194.319092 245.225555 2219.711914 251.236679 10725.462891 252.137878 1797.685181 252.240738 2975.008057 256.262451 5331.297363 261.221436 10458.249023 262.224487 5423.701172 279.231659 26395.943359 280.234192 22321.388672 298.309875 2437028.0 299.313141 175604.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016340239 PEPMASS=298.31 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C14:0 (delta mass:210.1981) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C19H39NO/c1-3-5-7-8-9-10-11-12-13-14-15-17-19(21)20-18-16-6-4-2/h3-18H2,1-2H3,(H,20,21) INCHIAUX=MDJHGVOVCQBZIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340239 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340239 SCANS=1834 75.044647 7119.120605 78.231194 1461.363525 79.054634 22975.550781 80.058434 1517.199951 81.070351 250829.953125 82.073715 20440.648438 83.049629 11953.332031 83.085968 262248.3125 84.089272 21736.074219 85.065208 35675.246094 85.101593 224070.71875 85.109108 2420.803467 86.06089 1609.498413 86.104942 17295.238281 87.044395 7786.997559 87.080841 2153.647217 88.039711 3761.42041 88.076057 59893.386719 88.11245 31775.666016 89.060074 91366.46875 90.063614 1880.637817 90.903633 1569.835693 91.054512 12040.833984 93.07019 41112.082031 95.049385 8400.835938 95.085838 341153.71875 96.089096 24886.515625 97.065102 31640.318359 97.101456 222463.890625 98.104683 22349.119141 99.044029 2934.087646 99.080704 52886.757812 99.117043 10956.229492 100.076126 3713.65625 100.083786 3911.581543 101.023689 2392.334473 101.06002 19306.775391 101.096375 1926.505981 102.091682 43501.816406 102.128044 29585.326172 103.075592 74248.085938 104.078812 3648.657471 105.070129 18693.068359 106.064949 2378.883545 107.085701 44722.820312 108.088997 2759.129883 109.101303 233919.53125 110.104683 28836.353516 111.0448 2439.342529 111.080521 26367.539062 111.116936 99777.851562 112.075684 1429.752197 112.083664 2234.275879 112.120186 13090.816406 113.059959 3019.206299 113.096161 18554.998047 114.091553 3353.513672 114.09951 2206.733643 114.128395 1985.351929 115.075401 9395.070312 116.10701 21654.283203 117.069977 7824.807617 117.091171 24490.171875 118.094711 2124.550781 119.08551 26098.048828 121.064568 3046.841797 121.101204 54084.320312 122.104729 7882.099609 123.081108 5669.625 123.091614 31446.589844 123.116776 115869.414062 123.885643 1553.974731 124.119896 12496.043945 125.096062 21716.916016 125.132393 36660.226562 126.135857 2770.739258 127.075584 1657.811157 127.111931 15626.746094 129.090881 7033.676758 130.122726 3336.783203 130.158432 2481.500244 131.08577 3483.057861 131.107391 11809.459961 131.115662 1717.02063 133.064774 1739.855591 133.10112 24970.464844 135.080399 12366.96875 135.116638 46761.839844 136.082947 1780.645996 136.120087 7864.512207 136.432373 1741.443359 137.096008 7869.100586 137.132172 53967.773438 138.135757 8089.413574 139.111572 20657.048828 139.14798 10016.519531 141.090683 2195.425293 141.127304 34021.855469 142.131058 2646.263184 143.085327 6522.897461 143.106735 3895.24292 144.138016 10898.032227 145.100845 11651.792969 145.122391 9083.155273 147.080002 3044.767334 147.116562 20542.65625 149.071152 3167.505371 149.096207 1796.964111 149.132172 43763.089844 150.135757 7660.231934 151.086609 13271.523438 151.111633 10016.558594 151.147781 28129.457031 152.151886 2010.075928 153.127243 21803.167969 153.162964 1662.230957 154.131332 1655.40979 155.069717 2527.823975 155.084488 1792.056885 155.106262 3613.488281 155.142532 13044.256836 157.101059 10456.045898 157.122406 3020.960693 157.159225 2536.69043 158.104889 2029.238281 158.15358 18689.400391 159.080185 2693.51001 159.116638 8562.567383 159.137909 10530.113281 161.096039 8352.114258 161.13208 21821.220703 163.13472 2761.61084 163.147766 36549.710938 164.151733 8138.881836 165.127625 7767.426758 165.163742 18779.685547 166.130219 1619.071167 166.166809 2657.081543 167.143234 15282.289062 169.100494 5324.07959 169.121567 2024.615112 169.158585 3658.294434 171.116638 6204.387207 172.168564 11781.842773 173.096497 8885.475586 173.132446 6187.014648 173.153595 14485.701172 175.111237 3136.582031 175.147659 16971.841797 177.163055 13959.073242 179.142731 7609.848145 179.178848 12194.341797 181.15802 11731.583008 183.116592 3414.168213 183.174118 3781.781982 184.205627 12584.089844 185.132599 2350.429932 186.185669 8696.107422 186.221344 367849.8125 187.111298 2305.759766 187.148071 5977.27832 187.169205 10690.540039 187.224838 63376.390625 189.12706 2101.993408 189.163651 9316.852539 191.179108 6686.519043 192.181671 2366.189209 193.158478 3745.807373 193.194763 3233.019531 195.174133 3833.181152 197.132614 6297.150391 197.189926 12192.912109 198.22226 2622.780273 199.147491 2634.063965 201.126755 6700.717773 201.164856 2909.723633 201.184845 6882.214355 203.14238 2534.023682 203.179733 3620.629395 205.195847 2002.096924 206.195984 1985.80249 207.174896 3019.32251 207.210144 3702.246582 211.147629 7189.039062 211.205948 1674.476074 212.893845 1708.129395 213.184525 1988.764526 214.253052 11181.575195 215.142502 6124.742676 215.180038 3468.853027 215.199158 4526.950684 215.258163 1664.114868 217.161118 2914.66333 219.20929 15702.704102 220.214615 2041.360474 221.225983 10537.094727 225.163132 7202.057129 227.178696 2385.766113 228.231781 397075.375 229.158463 5875.90625 229.235184 73991.375 230.238098 3014.574463 235.242233 8140.560547 237.220993 7022.851074 238.253708 1889.623535 239.180405 6582.864746 239.236465 49150.332031 240.24028 11727.020508 241.192825 1493.796387 242.248993 6088.438965 243.174637 2243.80835 245.226456 31387.972656 246.228729 2743.969238 253.25116 12615.813477 254.248199 8562.625977 255.232819 1951.600586 256.263123 11559.393555 257.190521 8126.438477 257.246887 312668.0625 258.250244 68217.164062 258.270813 2130.029053 259.252686 3010.324707 261.25827 11875.192383 262.260284 3812.978516 263.23645 27242.28125 263.271301 6886.591797 264.238007 3419.701904 265.250763 2574.76001 271.204132 7709.907715 271.23938 1763.141113 275.25827 13627.724609 276.260406 1742.748657 279.267914 12598.089844 280.264496 25287.871094 281.196228 1948.109741 281.223145 14535.608398 281.252106 3517.325195 281.283386 99508.242188 282.229523 1943.970947 282.283783 17027.335938 297.220703 28400.931641 297.273102 10909.544922 298.225891 39995.03125 298.275085 199891.375 298.309967 2178924.5 298.346039 1627129.5 299.110931 11389.640625 299.200714 27614.492188 299.236359 250914.390625 299.276886 38824.109375 299.312958 610471.5625 299.349518 472709.03125 300.058868 2461.115723 300.113678 2436.021729 300.204285 4656.614746 300.23877 47186.191406 300.28595 9736.513672 300.316559 39610.277344 300.35321 26979.263672 301.059448 3540.630371 END IONS BEGIN IONS TITLE=CCMSLIB00016340240 PEPMASS=299.197 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C10:1 (delta mass:152.1201) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C15H26N2O4/c1-2-3-4-5-6-7-8-9-14(19)17-12(15(20)21)10-11-13(16)18/h8-9,12H,2-7,10-11H2,1H3,(H2,16,18)(H,17,19)(H,20,21) INCHIAUX=BBKDBZFNQHIQIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340240 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340240 SCANS=1835 55.018475 17657.701172 55.054829 54822.007812 56.050156 12375.342773 57.034103 22891.8125 57.070415 53656.519531 59.049862 3060.00415 60.08136 2656.53418 62.593426 2388.0896 67.054626 64998.765625 69.034035 29037.867188 69.070274 447457.15625 70.0737 6181.540527 70.229927 2220.086182 70.329567 2492.98999 71.049629 26130.492188 71.085892 23989.054688 76.039703 3875.847656 78.037376 3610.260254 79.050354 4896.269043 79.054474 70792.304688 80.057823 3376.952393 81.070129 144368.359375 82.073425 4704.984375 83.04969 29686.035156 83.060608 271788.625 83.081902 2840.496582 83.085739 131654.0625 84.044624 736108.1875 85.028656 79693.835938 85.04792 14424.145508 85.065048 32204.628906 85.101357 6237.299316 86.096687 18388.085938 87.044121 14088.178711 91.054283 34524.167969 93.070007 157055.375 94.073509 6202.009277 95.049126 13942.245117 95.08567 111876.367188 96.088829 3967.79248 97.064972 108225.195312 97.101303 15547.774414 97.617378 2784.277832 98.067909 3071.037354 99.044228 6349.429199 99.080658 20747.785156 100.07589 5284.360352 101.023331 3263.253662 101.071091 401412.0 102.055046 43223.355469 102.074547 2806.511475 105.033592 14485.402344 105.069916 44506.542969 107.049011 12288.459961 107.085724 147617.421875 108.089226 5153.569336 109.064804 15373.964844 109.101257 71225.1875 111.0448 4298.051758 111.080605 48218.390625 111.117073 46245.738281 113.059517 10812.987305 113.096115 3535.226318 115.038986 5904.773438 115.075836 3061.044434 117.070137 15305.553711 119.085648 54292.527344 121.064751 15268.744141 121.101547 43555.953125 122.104668 3931.820801 123.080551 9958.047852 123.116669 22070.142578 125.060013 4068.834717 125.095871 5887.449707 125.132973 11173.004883 127.939857 3039.468506 129.065918 728821.0625 130.050049 2325160.75 131.053436 62177.484375 131.085709 47373.4375 132.10202 14255.660156 133.065018 40733.261719 133.101395 54715.683594 135.081085 21509.666016 135.116943 327315.84375 136.120514 12441.729492 137.059967 6619.34082 137.096283 15975.800781 137.132385 5989.665039 138.099976 2819.636963 139.075531 10940.077148 139.111542 13661.43457 141.12764 4433.977051 143.085876 19409.724609 145.061401 4191.29834 145.101517 41388.070312 147.076569 1006926.3125 147.11647 48444.683594 148.060486 5788.70166 148.08049 19635.28125 149.096451 17991.072266 149.132812 22591.771484 150.099243 2961.229248 151.075394 12597.513672 151.112045 28696.238281 153.092056 11686.302734 153.127594 583463.375 154.130981 18861.015625 155.085358 3868.733887 157.10112 28525.697266 157.122757 4322.703613 159.080627 3858.129639 159.117157 51391.015625 160.120483 3872.581787 161.096817 21895.0625 161.132812 48566.464844 163.075394 3596.258057 163.111542 19692.462891 163.148453 17009.943359 165.09111 14174.987305 165.128082 11198.601562 167.107239 4870.61084 167.143799 3169.837158 169.101135 10740.882812 170.15416 221482.15625 171.116394 26349.894531 171.158249 5601.237793 173.05574 5976.3125 173.09642 4895.952148 173.132767 31759.21875 175.111786 6276.866699 175.148392 35974.722656 177.091064 4650.939941 177.127731 11623.112305 177.163757 5316.868164 179.070038 3137.989014 179.107025 4490.509277 179.143173 3906.360107 181.08699 5065.873047 181.123444 4040.398682 181.646606 2771.007324 183.117065 10604.975586 185.097504 3097.053223 185.132629 49452.375 187.111618 15571.333984 187.148529 31796.550781 189.091522 5463.076172 189.12767 29736.0625 189.163818 11714.880859 193.122238 9310.194336 193.157776 3279.97583 194.100037 16596.34375 197.133209 12292.824219 199.148376 47437.90625 200.152527 3266.525879 201.12709 9579.198242 201.164001 12250.668945 203.143509 17702.298828 203.179642 3800.841553 205.122543 10674.995117 205.158173 6235.086426 207.138672 6281.944336 208.169662 14227.40918 209.133179 11437.623047 211.148438 11322.462891 215.179276 11699.360352 215.765488 3000.300049 216.149261 3739.529053 217.125351 2994.749512 217.159134 46428.472656 219.175293 2988.369141 221.154495 16353.395508 221.18924 3097.749268 225.16449 12524.978516 227.143814 31785.136719 227.179657 15358.640625 229.123703 3529.979248 234.15683 3861.512939 235.16951 45004.867188 236.165054 17974.826172 241.144196 19648.412109 241.194962 13778.025391 244.143204 3536.811279 245.153793 76430.625 245.17894 3804.802002 245.190063 5219.653809 246.157074 3026.650635 253.191513 24731.964844 254.175934 4630.266113 255.210861 10138.988281 257.131287 5787.512695 262.151489 5992.369629 263.164215 73547.25 263.200439 10659.826172 264.164703 3432.406982 271.241943 18987.583984 280.161835 3759.671387 281.18692 29383.421875 281.226807 76063.0625 282.169983 80436.84375 283.174835 3419.228027 298.226837 3974.869873 299.144806 23257.712891 299.196747 223819.625 299.236237 102395.765625 300.218933 27858.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016340241 PEPMASS=299.207 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C8:1 (delta mass:124.0879) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H26N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h6,9,11H,2-5,7-8,10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) INCHIAUX=LZNNUQRRHQFSDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340241 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340241 SCANS=1836 53.01181 2736.253662 54.061726 2728.41333 55.018326 14940.240234 55.052097 6063.934082 55.054684 114794.890625 55.237877 3055.529053 56.638363 2711.032471 57.033882 3341.008301 57.0704 6898.323242 59.049465 5094.712891 60.056019 134240.171875 61.489143 2542.846924 62.73357 2979.40625 66.857346 3083.23999 67.054565 26044.101562 69.030624 2905.192383 69.033638 24664.966797 69.070282 26558.154297 70.065384 665278.875 71.049393 57840.691406 71.06855 5198.499512 72.077141 5200.773438 72.080986 104935.21875 73.028465 3327.562744 73.064972 12435.577148 74.02401 5098.788574 75.254036 2593.042236 79.054253 20191.181641 81.070091 31936.539062 83.049026 15164.214844 83.085564 56853.324219 84.08078 4205.104492 85.028419 4691.449219 85.064842 6040.521973 85.075798 5397.628906 86.096436 17239.492188 87.044014 53802.910156 88.075607 24587.316406 89.059738 35308.945312 91.053993 5903.952148 93.069801 22096.210938 95.049057 34768.125 95.060272 20406.884766 95.085373 22555.150391 97.065155 21431.142578 97.075874 50917.203125 97.101112 176998.09375 98.059937 33496.6875 99.043961 49736.898438 99.080162 14939.612305 101.059525 14132.023438 105.069633 19222.035156 107.048996 35502.164062 107.085541 33280.644531 108.052406 17225.167969 109.064659 36386.738281 109.101257 25405.482422 111.04464 3068.199951 111.080368 29820.507812 111.51915 3182.858887 112.074623 8545.617188 112.086838 343251.21875 113.059479 8764.431641 113.062828 3929.779053 113.070923 110865.015625 113.082939 3415.955566 113.096146 3184.424072 114.054893 22801.150391 114.1026 107337.320312 115.074745 5404.841309 115.077179 3960.668945 115.086517 404679.5625 116.070511 446620.125 119.085487 21657.769531 121.064743 6373.696777 121.101044 14969.59668 123.080238 19875.830078 124.111801 7080.812988 125.059395 13419.357422 125.095993 205544.59375 127.075165 12242.800781 127.111893 22528.613281 129.101257 3987.370117 130.087601 5776.242676 130.097305 90527.546875 131.049026 20454.658203 131.085373 24869.417969 132.052536 14397.660156 133.064835 33611.742188 133.086365 29056.222656 133.101196 23201.892578 134.06813 30093.208984 135.070938 5524.357422 135.080399 25991.912109 137.059387 7213.494629 137.095978 19037.888672 138.066101 31013.486328 139.074738 13784.711914 139.111862 4945.539551 140.081604 26822.853516 141.056076 3360.036377 141.065552 29525.775391 141.090363 7458.771973 142.048965 4194.639648 142.122665 144291.546875 145.101181 3720.537598 147.079987 5020.17627 147.116272 5773.956055 149.096176 16225.955078 151.11113 13171.834961 152.10614 4151.84668 153.091095 18816.675781 154.12178 4710.381348 155.106308 20134.767578 157.109131 43707.460938 158.092422 984191.9375 159.07634 27131.277344 159.09642 22198.380859 159.11673 3314.28833 161.096405 17513.316406 163.111633 5830.802734 165.090775 19314.931641 167.106796 12635.924805 168.13855 3405.492676 170.11821 4116.84375 173.132187 12714.677734 175.118973 646458.0 176.122437 7086.729492 177.091095 4299.471191 179.106308 15106.969727 181.048843 5937.914551 181.085449 11391.423828 181.122177 5301.32373 183.101166 13822.43457 184.071533 214679.5 185.074554 6075.993652 185.094299 4278.154297 187.111984 3823.778076 189.090988 4055.894043 193.121262 4009.444824 193.170364 7080.492676 194.153946 30692.650391 195.101364 20009.058594 195.120392 3545.553467 195.18541 6616.606934 196.169678 47372.035156 197.116928 3296.119629 199.07515 4042.493408 199.147995 4164.919434 200.078079 6375.288574 201.097641 15164.918945 203.106277 12435.006836 205.122101 5176.981934 212.078232 4038.056152 221.117233 13878.960938 221.167007 35503.972656 222.147903 3963.911133 224.077682 3340.674561 229.122253 3801.767822 236.175369 14511.146484 237.158646 4244.924316 238.093765 17950.746094 238.190231 6052.096191 239.150604 6695.37793 239.175262 150370.609375 240.158905 374175.75 241.162857 20115.0625 245.116684 5531.732422 247.133514 4141.102051 252.169571 5428.540527 257.186432 6112.185547 258.082672 5717.475098 263.128479 13427.237305 263.163696 17958.791016 264.168488 4542.829102 265.143127 23054.798828 267.088531 5863.624512 280.139099 21993.679688 280.191467 4170.729004 281.139008 12802.662109 281.197357 77689.546875 282.180267 351646.1875 283.18103 23644.501953 298.169281 5776.32373 298.200226 5338.460449 299.20697 3200194.25 300.210754 205561.9375 324.873688 3384.214111 END IONS BEGIN IONS TITLE=CCMSLIB00016340242 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C10:1 (delta mass:152.1203) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-14(16(20)21)11-9-10-13-17/h8,12,14H,2-7,9-11,13,17H2,1H3,(H,18,19)(H,20,21) INCHIAUX=PBPKHZZQLKKWPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340242 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340242 SCANS=1837 51.564705 47041.65625 55.05471 343462.6875 55.488144 55100.03125 56.049854 314292.5 57.07037 134900.484375 67.054619 2267583.0 69.070259 1345630.5 70.065384 103292.5 73.91777 52882.296875 76.119469 49000.445312 79.054466 1043532.5625 81.069923 402303.0 83.085747 476950.875 83.570915 53533.726562 84.080963 42094452.0 85.064865 288421.59375 91.054482 72549.117188 93.069984 2547100.25 95.048965 100022.351562 95.085533 152054.203125 97.06472 185672.421875 101.107445 1075751.75 102.0914 270441.78125 107.085587 2005081.0 109.101196 86822.75 111.080421 136690.765625 111.09182 146295.390625 112.075722 869814.3125 129.10231 35748060.0 130.086365 18747290.0 133.10141 93037.710938 135.116898 2771045.5 147.1129 12422356.0 152.143234 227096.234375 153.127686 152526.328125 170.154022 146938.765625 236.201202 2072653.25 263.211975 1473447.0 266.293213 83912.054688 281.222717 1948719.5 282.206451 1212326.25 290.989014 68980.820312 299.233185 22162722.0 312.372803 64558.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016340243 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C14:0 (delta mass:210.1972) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NCCCCN INCHI=InChI=1S/C18H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(21)20-17-14-13-16-19/h2-17,19H2,1H3,(H,20,21) INCHIAUX=AUCCEQQGKOGTRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340243 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340243 SCANS=1838 70.065323 35442.628906 70.073578 47835.496094 71.085861 131510.21875 72.044739 17668.263672 72.081139 1165484.125 79.05442 160961.46875 80.049454 39756.769531 80.05764 82454.109375 81.033607 44912.246094 81.053101 12554.140625 81.070107 312019.71875 82.06546 112597.609375 82.073387 124420.320312 83.068581 41036.847656 83.085724 125177.515625 84.089149 36557.175781 85.101395 96261.390625 86.060127 52747.332031 87.063713 13683.683594 89.107483 42656.34375 90.532608 9043.089844 91.054337 109506.15625 92.057602 68172.484375 93.069862 138067.4375 94.065178 54548.175781 94.073242 87651.320312 95.049164 44461.230469 95.068604 16547.230469 95.08564 360754.71875 96.089134 132920.46875 97.06469 16281.639648 97.101326 111421.1875 98.059921 35857.457031 98.1045 18067.658203 99.006485 10146.691406 100.075645 42600.25 101.079666 10460.505859 105.070068 49846.1875 106.073563 33956.617188 107.085533 61538.796875 108.088905 34622.871094 109.065323 11351.75 109.101212 155943.65625 110.10463 63325.449219 111.116806 23200.992188 119.085609 50787.28125 120.089165 53410.515625 121.101097 38429.988281 122.096817 24278.929688 122.104584 55439.796875 123.099998 18590.845703 123.116821 72749.429688 124.120468 17388.09375 133.101196 41550.121094 134.104736 36453.371094 135.116852 34430.78125 136.120392 18856.066406 146.795761 9534.100586 148.120743 11177.239258 173.117157 11345.524414 176.818832 8918.833984 211.206161 123257.578125 220.214279 10284.78418 228.233215 90141.15625 240.034409 11284.071289 246.230515 16327.936523 251.256393 280193.09375 252.414017 10595.02832 252.960739 10440.702148 261.240662 15206.126953 263.256653 140280.953125 281.266785 2936033.75 282.279083 1808039.5 299.146515 11818.503906 299.305481 1318998.75 END IONS BEGIN IONS TITLE=CCMSLIB00016340244 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C14:0 (delta mass:210.1973) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NCCCCN INCHI=InChI=1S/C18H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(21)20-17-14-13-16-19/h2-17,19H2,1H3,(H,20,21) INCHIAUX=AUCCEQQGKOGTRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340244 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340244 SCANS=1839 52.902225 1176.118042 55.054714 12369.592773 57.067577 2568.57959 57.070293 58331.949219 60.044857 1272.72229 63.926182 1222.886963 67.054466 25791.640625 69.070114 27867.123047 70.065254 2927.948975 71.049385 60717.949219 71.085724 55873.488281 72.05262 1460.160645 72.080986 655855.4375 72.649033 1983.982544 72.652374 1434.823486 73.084366 12193.704102 74.096687 2030.260864 79.054184 3111.091797 81.069931 47560.28125 83.085587 23551.509766 84.080391 2199.732178 85.064911 2737.998291 85.101105 30796.517578 85.926773 1241.623657 86.096291 3046.972412 87.043884 5801.972168 88.075249 1507.302734 89.059662 105031.507812 89.107307 33519.660156 91.054283 1859.963501 93.069763 5777.363281 93.710503 1395.729248 95.079605 2878.073486 95.085419 72843.3125 96.088615 2339.595459 97.06488 2623.057617 97.101074 23767.253906 98.103897 1503.092163 98.975365 3054.196289 99.080666 1877.293091 99.116501 2461.053711 105.06971 3213.439453 107.070503 1746.466919 107.08522 7392.615234 109.101105 34944.898438 110.10434 2405.955566 111.116844 17214.115234 116.985542 2506.998535 119.085205 2678.506836 121.1008 9121.669922 123.080048 1607.813354 123.116699 23700.945312 125.131805 1500.794189 128.991165 1468.392944 133.075882 2227.389648 133.085754 60389.921875 133.101303 5732.499023 134.996567 2925.985596 135.116501 2572.825439 137.13237 12707.894531 140.143188 1499.579834 141.127472 1992.093262 147.117233 3197.134521 149.011566 1986.45105 151.147919 2070.591309 159.067474 2515.853027 159.117203 1483.187134 161.131729 5074.251953 172.075211 2228.26123 177.006027 2360.388184 177.111969 17525.576172 179.143127 2940.252686 193.195877 2044.359131 207.65213 1453.729004 211.205444 75936.828125 212.208282 3156.636719 228.232056 28371.097656 229.236221 2107.355713 238.741348 1646.020142 239.147324 1996.449097 240.232895 3042.184326 259.137085 6013.92334 259.164673 1830.692261 280.262939 7092.145508 281.266357 2380.369141 282.278473 1110887.5 283.174774 38801.472656 283.28186 87301.421875 294.565918 3348.469727 298.215912 24840.140625 299.304779 666094.4375 300.30838 51536.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016340245 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C14:0 (delta mass:210.1974) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NCCCCN INCHI=InChI=1S/C18H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(21)20-17-14-13-16-19/h2-17,19H2,1H3,(H,20,21) INCHIAUX=AUCCEQQGKOGTRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340245 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340245 SCANS=1840 79.054314 12164.814453 80.057625 2763.352295 81.069977 67715.296875 82.065407 9524.566406 82.073318 10397.666992 83.04911 5109.675781 83.06852 2314.424072 83.085564 36949.75 84.08902 2615.156494 85.06485 2657.217529 85.101181 30794.453125 86.060089 5451.491211 86.096466 2887.760742 87.06337 1890.215088 88.075714 2161.48877 89.107262 30403.154297 91.054268 7417.233398 92.057526 2285.436279 93.07 12724.299805 94.073036 6214.394531 95.085457 87232.210938 96.080963 3077.033447 96.088699 12478.194336 97.064735 2060.218018 97.101128 54418.261719 99.080551 2236.167725 102.091438 1477.135376 105.069748 4937.480957 107.08577 14626.698242 108.088837 2707.549805 109.10112 57102.75 110.104424 6855.336914 111.116714 36869.988281 119.085434 6191.459473 120.088486 2425.898438 121.101089 9414.231445 122.104736 4692.382812 123.116676 37223.101562 124.12011 1779.466431 125.132286 2528.9104 129.054535 1644.168213 133.064575 6218.207031 133.101425 5723.318848 134.068207 1518.845947 134.104706 1887.85437 135.080627 1912.764526 135.116714 8409.306641 136.119736 4979.51416 137.122574 2210.210693 137.132156 22010.914062 139.305649 1352.364746 147.116928 1729.83374 148.119965 2321.188232 149.132416 4732.330566 150.13562 1750.141479 150.370697 1568.866577 151.148056 2415.618896 163.147202 1592.958252 175.148972 1604.79895 181.15889 1334.21228 191.465256 1305.476318 193.15773 1377.911743 193.194885 12250.301758 210.193115 2441.231689 211.205612 84400.6875 228.232101 52834.746094 240.232513 12704.168945 245.225525 6454.501465 250.253143 1785.658936 251.255997 54185.183594 263.232758 2807.503418 263.256683 41342.359375 266.667999 2112.279297 280.261841 1726.577148 281.266449 471888.40625 282.278748 1653662.625 286.712738 1857.932495 299.305176 1063395.5 300.41806 1577.92749 END IONS BEGIN IONS TITLE=CCMSLIB00016340246 PEPMASS=299.306 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C14:0 (delta mass:210.1983) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NCCCCN INCHI=InChI=1S/C18H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(21)20-17-14-13-16-19/h2-17,19H2,1H3,(H,20,21) INCHIAUX=AUCCEQQGKOGTRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340246 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340246 SCANS=1841 52.264008 1216.271851 55.017361 3631.997559 55.019756 2133.18335 55.05365 9867.141602 55.056618 3857.757324 57.033169 2747.926514 57.069298 13206.605469 57.072296 3886.201172 67.053406 17965.046875 67.057411 4293.665527 67.362473 1253.510742 69.032967 2287.056885 69.068962 16837.90625 69.073006 3216.053223 69.88591 1274.506592 71.048157 6666.168945 71.084602 12855.363281 71.088821 2408.561279 72.075447 5885.582031 72.079796 143177.75 72.086533 5699.355957 74.838646 1334.13147 79.05307 18499.009766 79.058205 3304.930908 81.068741 29540.439453 81.074005 4637.937988 83.047997 4000.288086 83.05249 2571.920166 83.084328 11305.582031 85.063576 6601.081543 85.099976 7470.266113 87.043198 1762.486206 89.105957 8729.004883 91.052872 22687.316406 93.068512 28144.384766 93.074921 2578.626953 95.047615 4204.430176 95.084122 35329.695312 97.063354 12942.411133 97.099762 7479.459961 101.058502 3353.471924 105.068405 25338.679688 107.047577 4212.689453 107.084076 17817.908203 107.091805 3303.177979 109.06324 7298.495117 109.099731 23685.306641 109.107681 1798.7146 111.079094 3974.627441 111.115448 6138.136719 114.090294 2895.144775 117.068382 23291.507812 119.08551 26262.046875 119.093216 1753.100586 120.937569 1261.001953 121.063408 5131.040527 121.099678 16844.300781 123.078712 6701.841309 123.115372 8378.649414 125.095337 2237.869629 128.060379 3870.251709 129.069855 40246.746094 129.078583 2335.311279 131.08551 41180.316406 133.063828 3349.580322 133.101151 24227.986328 134.401489 1454.397583 135.078964 6619.266113 135.116684 6738.894043 137.094742 4346.613281 137.131287 4223.24707 139.110489 1515.824219 141.069962 11742.699219 142.077225 3353.407227 143.085526 42610.0625 145.063339 5250.137695 145.074463 1383.186646 145.101181 34191.222656 147.080139 8333.358398 147.116776 12283.120117 149.096115 10390.575195 149.131226 3530.088135 151.074127 2013.112793 151.111252 2632.927979 155.085724 16581.208984 156.092102 3617.813965 157.063828 1677.840698 157.101212 45314.542969 159.080536 15539.523438 159.116882 23995.291016 161.096344 11863.722656 161.131165 4792.550293 163.074448 1675.882202 163.110123 4701.946289 163.12291 1672.376465 165.090256 1787.413574 167.085373 8691.234375 168.092255 2365.313232 169.101013 32312.714844 171.077713 1976.959351 171.116837 50879.808594 172.123047 3474.447021 173.095795 8181.813965 173.132278 16064.518555 175.110519 5903.499512 175.147003 3957.765137 177.090317 1527.008179 177.126038 2466.842529 179.084595 3600.488281 179.105286 3927.550293 181.101242 11770.035156 182.108383 1734.545288 183.116837 33828.71875 184.12207 1954.761963 185.09642 13086.478516 185.132416 39533.558594 187.111633 17066.515625 187.14827 7691.575195 189.090408 1789.295166 189.127213 12223.503906 191.10582 3991.935303 193.099396 4904.731445 193.194 1949.521484 195.117065 12537.0625 197.096344 6769.656738 197.132309 33390.332031 199.111847 10068.719727 199.127213 1937.734985 199.131424 1709.062256 199.148209 20516.070312 201.127487 9804.448242 201.162735 1499.298584 203.141571 4458.588379 205.121292 3195.893555 207.117126 9029.200195 209.131866 7070.744629 211.111649 16575.648438 211.14827 12901.500977 211.188644 1575.438477 211.205475 18881.369141 213.12645 5364.980469 213.162521 4462.892578 215.105927 3418.845703 215.14299 17640.941406 215.1763 1641.444458 217.12352 3130.174072 219.136368 2743.157715 220.124435 1699.025146 221.132553 15747.448242 221.479355 1400.507446 223.147369 3854.303223 224.152847 1702.001831 225.127289 10886.881836 225.163101 5848.339844 226.109238 4409.685547 227.142685 2831.497559 227.179092 2906.884277 228.232697 6852.55957 229.122391 21661.449219 230.130356 1845.496704 231.136734 2520.950195 235.146912 4088.352783 237.16394 12541.449219 239.116867 4022.968506 239.142395 11591.196289 239.179642 29381.626953 241.157471 1946.252197 243.138123 10297.613281 253.159332 7102.376465 253.195251 17953.066406 255.21077 1657.598389 257.153168 7889.71582 257.188354 2350.512207 263.179382 29515.285156 271.169464 3033.961426 271.204865 2078.093994 281.190216 53129.742188 281.225769 7141.294922 282.14801 3347.664307 282.279144 276705.78125 284.174072 1614.217896 299.139526 15302.463867 299.200836 228492.859375 299.235229 17019.923828 299.305542 145729.21875 300.204529 5598.226074 END IONS BEGIN IONS TITLE=CCMSLIB00016340247 PEPMASS=300.218 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C13:1 (delta mass:194.1681) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C16H29NO4/c1-2-3-4-5-6-7-8-9-10-11-12-15(19)17-14(13-18)16(20)21/h11-12,14,18H,2-10,13H2,1H3,(H,17,19)(H,20,21) INCHIAUX=XXUQGBTWDZCRJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340247 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340247 SCANS=1842 79.052666 928.215454 79.053329 4402.101074 79.053993 11283.392578 79.054665 18673.529297 79.055328 21118.082031 79.056 14514.109375 79.056664 7518.145996 79.057327 1897.060303 79.057999 242.016342 80.05748 1481.338135 80.058159 2383.871338 80.058838 2518.669922 80.059517 1837.300537 80.060196 874.866699 81.066399 588.133606 81.067093 1776.736206 81.067787 3015.594238 81.068474 8806.305664 81.069168 28708.585938 81.069862 55838.558594 81.070557 82991.6875 81.071243 77382.460938 81.071938 48192.035156 81.072632 21195.664062 81.073326 5327.402832 81.074013 1252.832275 81.074707 910.980713 82.756622 865.807739 82.757339 1902.391113 82.758057 2545.648193 82.758766 2273.873291 82.759483 1313.850708 83.083214 224.298019 83.083931 2547.287598 83.084656 10385.782227 83.085373 21379.613281 83.08609 32983.402344 83.086807 32539.980469 83.087524 20894.753906 83.088242 9882.946289 83.088959 2666.060791 83.089684 923.829773 85.063805 1630.197021 85.064545 3545.958252 85.065292 5015.581543 85.066032 4920.175293 85.06678 3365.706787 85.06752 1462.340576 87.536369 1270.217896 87.53714 2120.594482 87.537918 2458.479736 87.538696 2010.921875 87.539474 1115.378418 88.033302 828.0495 88.034088 1680.183472 88.034866 2549.086182 88.035652 4985.825684 88.036438 5703.06543 88.037224 15392.25293 88.038002 55266.449219 88.038788 134594.5 88.039574 220754.171875 88.040352 252674.8125 88.041138 177177.078125 88.041924 95106.59375 88.042702 28464.117188 88.043488 8155.761719 88.044273 4795.359375 88.045059 3512.67041 88.045837 1101.054443 93.066933 489.212646 93.067787 2427.401611 93.068634 9441.637695 93.069489 18956.859375 93.070343 28545.398438 93.07119 26860.554688 93.072044 16754.587891 93.072899 7475.010742 93.073746 1716.93103 93.0746 87.582687 95.081573 3162.666748 95.082458 4132.776367 95.083336 13850.073242 95.084213 49423.074219 95.085098 99585.5625 95.085976 151924.453125 95.086853 147462.625 95.08773 93736.117188 95.088615 43729.425781 95.089493 11969.134766 95.09037 3748.294678 95.091248 3249.535889 95.092133 1839.944336 95.09301 1684.544434 95.093887 403.604828 97.027107 1263.758667 97.028015 2378.027832 97.028915 2802.400391 97.029823 2288.462646 97.030731 1268.683105 97.062469 465.910553 97.063377 1357.735962 97.064285 3480.422852 97.065193 5892.790527 97.066101 6348.379883 97.067001 3203.328125 97.067909 1579.252197 97.068817 486.452911 97.097855 619.206726 97.098763 2756.440674 97.09967 10625.213867 97.100578 22572.375 97.101486 35322.636719 97.102394 35951.03125 97.103302 23391.339844 97.10421 11427.522461 97.105118 3036.174561 97.106026 719.77356 99.078796 1072.031372 99.079735 3009.77124 99.080673 5001.089355 99.081604 5741.348633 99.082542 4687.005371 99.083473 2629.470703 99.084412 1028.509155 105.068726 1757.137939 105.069748 3083.645996 105.07077 3916.722656 105.071793 3640.479248 105.072807 2440.88623 105.07383 1114.2948 106.041779 6042.76123 106.042809 15695.432617 106.043846 33674.933594 106.044884 50518.046875 106.045921 60198.523438 106.046951 176273.828125 106.047989 622474.0625 106.049026 1312295.25 106.050064 2052163.375 106.051102 2093428.875 106.052132 1365313.0 106.053169 672901.9375 106.054207 194126.09375 106.055244 63842.121094 106.056274 49080.808594 106.057312 31060.279297 106.05835 10680.141602 106.059387 5352.557617 107.081917 745.2276 107.08297 3936.141357 107.084023 13797.807617 107.085068 24551.894531 107.086121 32652.033203 107.087173 25526.226562 107.088226 14764.62207 107.089272 4860.399902 107.090324 1231.76416 109.097443 939.790161 109.098526 5576.177246 109.099602 18780.068359 109.100685 33365.507812 109.101768 45226.285156 109.102844 36795.261719 109.103928 21735.169922 109.105011 7914.618164 109.106087 2071.853027 109.10717 436.419006 111.078217 1171.705322 111.07933 4009.97168 111.080437 6993.733398 111.081551 8395.106445 111.082664 6066.432129 111.083771 3380.077148 111.084885 911.493713 111.113762 906.345703 111.114868 3772.593506 111.115982 7263.244141 111.117096 10690.698242 111.118202 9963.149414 111.119316 6185.565918 111.12043 2617.831299 111.121536 1017.246948 119.082634 1247.359741 119.083862 3137.836426 119.085098 5140.699219 119.086327 5972.875 119.087563 5077.114746 119.088791 3096.595947 119.090027 1271.906616 120.063606 1162.21521 120.064857 2542.329102 120.066101 3527.896729 120.067352 3347.484863 120.068596 2193.346436 120.069847 913.46698 121.093369 535.775513 121.094635 1495.092163 121.095894 2040.532837 121.09716 7179.063965 121.098427 27334.025391 121.099686 63321.425781 121.100952 102388.226562 121.102219 112559.40625 121.103477 76917.851562 121.104744 40310.175781 121.10601 11875.819336 121.107277 3390.384766 121.108536 2148.792725 121.109802 1663.674683 121.111099 4102.653809 123.077789 1083.761719 123.079086 2364.544189 123.080376 3294.563477 123.081673 3161.740479 123.08297 2043.991699 123.084267 769.205444 123.114059 1429.455811 123.115356 3517.051025 123.116653 5558.800781 123.117943 5951.90332 123.11924 4325.869141 123.120537 2005.63147 123.121834 609.841003 125.092773 833.217102 125.094101 2571.602783 125.095428 4679.289551 125.096756 5797.575195 125.098083 5117.772461 125.099411 3182.349121 125.100739 1314.384155 131.807617 1015.346008 131.809052 2082.975586 131.810486 2634.92041 131.81192 2328.161865 131.813354 1442.571899 133.082733 907.52887 133.084198 2183.304199 133.085648 3321.971924 133.087112 3505.248779 133.088562 2532.199951 133.090027 1118.348999 134.749557 909.084229 134.751038 1924.316162 134.752533 2517.038086 134.754013 2241.241943 134.755493 1369.481323 135.110855 933.673462 135.11235 3183.425781 135.113831 11634.027344 135.115326 23708.40625 135.116821 36073.941406 135.118301 34787.441406 135.119797 21979.742188 135.121277 10006.625 135.122772 2494.499756 135.124268 642.612061 135.253922 878.178955 135.255417 1893.615479 135.256912 2540.534424 135.258392 2303.593506 135.259888 1351.358032 137.127686 457.571167 137.129211 1464.268555 137.130737 3041.801025 137.132263 6365.645996 137.133789 6315.98584 137.1353 3874.760498 137.136826 1658.710205 137.138351 592.321533 139.107559 534.765564 139.109116 3190.819336 139.110672 6133.811035 139.112228 8507.708008 139.113785 6979.23291 139.115341 4124.152344 139.116898 1381.766846 139.118454 467.340424 149.130096 1752.178833 149.131821 2740.69873 149.13356 2896.589844 149.135284 2087.082031 149.137009 940.622314 161.077774 1269.491943 161.079712 2067.535645 161.08165 2343.005127 161.083588 2013.086548 161.085526 1293.763184 177.154953 1140.371704 177.157181 5068.472656 177.159424 18152.808594 177.161652 34924.191406 177.163895 51044.0625 177.166122 45929.808594 177.168365 28283.392578 177.170609 11905.161133 177.172836 3083.968506 177.175079 991.519714 184.199783 1319.567261 184.202164 2818.060059 184.204529 5670.024414 184.206909 6690.934082 184.209274 4640.95752 184.211639 1941.11084 184.21402 673.052124 195.163605 524.513672 195.166199 2685.543213 195.168777 10381.402344 195.171371 21285.378906 195.17395 32818.640625 195.176544 32050.744141 195.179123 20297.03125 195.181717 9334.383789 195.184296 2381.179932 195.18689 511.74057 236.190994 940.302856 236.194443 2563.955566 236.197891 5455.930664 236.201324 8079.95459 236.204773 6598.851074 236.208221 3555.78418 236.211655 723.344971 243.753052 1108.081665 243.756653 2207.649902 243.760269 2832.40625 243.76387 2537.753418 243.767487 1552.636841 254.198883 1013.617065 254.202728 3722.41626 254.206573 8815.712891 254.210419 14225.637695 254.214264 15229.919922 254.218109 10026.882812 254.221954 4847.099609 254.2258 967.280823 282.182953 1340.121826 282.187469 1974.281738 282.191956 6816.055664 282.196442 24191.662109 282.200958 49030.527344 282.205444 74875.484375 282.20993 72381.179688 282.214447 45818.445312 282.218933 21072.945312 282.223419 5490.119141 282.227936 1698.811279 282.232422 1674.710205 282.236938 1333.156006 283.17453 618.2771 283.179047 2251.059082 283.183563 5123.774902 283.18811 8232.37207 283.192627 8696.237305 283.197144 5533.33252 283.20166 2445.496338 283.206177 233.001984 300.174744 336.65567 300.179688 2025.066284 300.184631 2136.332275 300.189545 3369.904297 300.194489 3833.329346 300.199432 12117.495117 300.204346 44878.859375 300.20929 104416.796875 300.214233 168894.375 300.219147 187381.5625 300.224091 129035.351562 300.229034 68184.945312 300.233948 20354.386719 300.238892 5774.19043 300.243835 3338.762939 300.248749 2151.475342 300.253693 255.595413 END IONS BEGIN IONS TITLE=CCMSLIB00016340248 PEPMASS=300.252 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C14:0 (delta mass:210.1973) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H33NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15(2)17(20)21/h15H,3-14H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1 INCHIAUX=XDOBXTLSTUFRRP-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340248 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340248 SCANS=1843 55.05463 67318.640625 57.070297 999136.6875 67.054512 223603.09375 68.874611 8759.617188 69.053635 10756.682617 69.070122 257433.9375 71.085739 892393.75 72.089249 12256.576172 81.069962 374857.71875 83.085442 114113.8125 85.101189 476383.875 90.054901 25519466.0 91.052383 27299.519531 91.058136 320428.15625 95.085419 721753.75 96.088898 18528.347656 97.101097 140115.859375 99.116798 20047.628906 109.101105 363803.09375 111.116867 118198.375 123.116722 126150.5 125.186844 10828.860352 126.514046 9872.855469 133.522629 12907.5625 137.132446 62512.921875 151.1483 11128.768555 193.195435 16734.423828 201.72229 10981.413086 203.001144 10791.567383 211.205521 207399.40625 211.900345 11249.222656 266.571594 10731.176758 282.242645 24441.501953 291.870972 11340.864258 300.252686 388402.40625 301.255371 23012.697266 END IONS BEGIN IONS TITLE=CCMSLIB00016340249 PEPMASS=300.254 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C11:0 (delta mass:168.1518) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C17H33NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h14-15H,4-13H2,1-3H3,(H,18,19)(H,20,21) INCHIAUX=GOXDVHRQKCOIBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340249 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340249 SCANS=1844 55.054874 6669.377441 56.978706 1364.108521 57.07048 21981.449219 59.457966 1083.231323 60.523041 1941.212646 67.054695 12961.793945 69.070328 32330.263672 70.065491 3932.331055 71.069 2277.367188 71.08593 16831.267578 72.08123 18933.408203 73.084435 7078.226074 74.097015 1953.75 79.054436 1880.858276 81.070183 41127.832031 83.085831 18588.613281 84.044754 11727.916992 85.101509 14827.973633 86.096672 914865.8125 93.070206 2965.085693 95.085701 127360.742188 97.101349 4103.37793 99.080658 1975.18042 102.055115 7915.587402 107.085747 3793.681396 109.101357 32342.595703 109.998795 1112.723999 111.117218 2398.189209 116.070915 2740.679443 118.074371 1524.697266 118.086586 8892.469727 119.089867 5551.087891 120.080963 6060.851562 120.090263 2860.378906 130.050217 24353.849609 132.102158 578861.375 134.980362 1317.164062 135.116837 4550.505859 148.060669 21057.337891 151.148499 14342.786133 169.159286 1698.262939 227.924927 1950.329346 239.591599 1378.513428 254.248474 21074.994141 282.111877 2241.535889 282.243805 5168.885742 300.253784 8946.591797 END IONS BEGIN IONS TITLE=CCMSLIB00016340250 PEPMASS=300.255 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C14:0 (delta mass:210.1996) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H33NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15(2)17(20)21/h15H,3-14H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1 INCHIAUX=XDOBXTLSTUFRRP-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340250 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340250 SCANS=1845 81.070862 4113240.0 83.086388 1288253.875 85.065544 223044.78125 85.102066 4762405.5 85.106941 293147.40625 90.055855 102477160.0 95.086395 7919501.5 97.101982 2226755.5 99.117615 313333.6875 105.441269 180913.09375 109.101982 4692227.5 111.117554 2283783.75 123.117577 2149507.75 123.609573 147922.90625 130.929993 167835.953125 137.133331 1337730.875 148.774902 171812.203125 151.149185 261910.5 191.544739 170458.109375 193.19635 918195.75 211.206467 10623640.0 228.233124 536724.1875 240.233078 4678700.5 241.330215 187156.109375 254.247696 382722.21875 269.267395 657009.4375 282.243774 25133972.0 300.254639 6007925.5 300.326355 378218.75 END IONS BEGIN IONS TITLE=CCMSLIB00016340251 PEPMASS=301.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C6:1 (delta mass:96.0579) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H20N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h4-9,11,15,18H,2-3,10H2,1H3,(H,19,20)(H,21,22) INCHIAUX=XVDNGXQOLGXMSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340251 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340251 SCANS=1846 51.289776 1763.380615 51.377186 1436.2677 55.018822 9421.208008 63.269581 1683.254883 64.250526 1588.875977 67.588318 1499.69873 69.070717 23439.050781 70.066185 2270.271484 75.734245 1872.373413 76.287285 1897.348511 85.37558 1908.488525 86.097267 4568.619629 97.065498 27883.878906 114.091988 4268.925781 118.065651 3827.603271 118.290482 2331.037109 130.065613 25087.828125 132.08136 11074.606445 142.065918 2725.780762 144.081131 4863.425781 146.060425 42388.167969 159.092087 122873.851562 169.076111 2342.487305 170.060699 4698.124023 175.852722 2095.85498 185.072037 2931.283203 187.087204 10440.822266 188.071198 161924.40625 198.149643 2365.168213 205.097778 42052.433594 220.278229 2226.345215 225.066376 4803.419434 255.113434 2713.144531 255.149918 40724.480469 265.097687 27508.224609 283.108643 19075.642578 283.144928 4349.293945 286.676788 2191.302734 301.072906 3317.655518 301.1185 18506.310547 301.15564 4757.147461 END IONS BEGIN IONS TITLE=CCMSLIB00016340252 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C10:0 (delta mass:154.1352) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C15H28N2O4/c1-2-3-4-5-6-7-8-9-14(19)17-12(15(20)21)10-11-13(16)18/h12H,2-11H2,1H3,(H2,16,18)(H,17,19)(H,20,21) INCHIAUX=MZUBOXLGCNTCGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340252 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340252 SCANS=1847 50.148369 3966.609863 55.054676 8997.352539 56.05003 35081.175781 57.0341 4971.372559 57.070347 293484.5625 58.073738 6083.760742 60.916828 5028.708008 67.054535 80816.382812 68.718773 5838.310547 69.07029 34579.21875 71.049507 6056.677246 71.085808 509176.75 72.089035 23488.945312 79.054382 12334.344727 81.065163 9927.898438 81.070038 309024.6875 82.073387 25087.835938 83.060509 1120659.375 83.085602 27192.847656 84.044495 1688379.75 84.063866 43779.066406 85.028542 10275.293945 85.042282 9671.771484 85.047821 74003.09375 85.064957 22869.207031 85.10128 312469.5625 86.104752 22850.492188 89.059662 86977.382812 93.069962 11466.101562 95.085518 338995.71875 96.089012 24504.144531 97.101189 10092.827148 99.043518 6829.703613 99.080093 9327.973633 101.070923 694019.0625 102.054924 161729.59375 102.068336 5218.858887 102.074287 36475.9375 102.346443 4767.651367 103.058037 5127.680176 104.731453 5208.282227 107.085632 12269.837891 109.101227 9163.004883 113.060005 19402.908203 115.819321 5326.438477 119.085251 5634.834961 121.101151 9272.576172 123.08062 9675.449219 123.116592 6845.184082 125.095802 22566.166016 127.074875 6144.970215 129.065796 3182099.25 130.049835 7987322.0 130.069611 202870.890625 131.053406 399295.34375 131.085648 11202.862305 133.085602 43587.402344 137.132492 65523.996094 139.07547 10008.517578 141.090454 6075.168457 147.076355 2817469.25 148.06041 12360.22168 148.080276 152432.796875 155.14296 511713.5 156.14624 54554.515625 159.11821 6231.547363 167.106705 8816.948242 172.169556 852222.75 173.13179 7141.913086 173.173172 84034.445312 177.112213 9173.216797 226.105545 6138.468262 238.179718 25967.441406 241.100327 5520.753418 254.247665 7188.788086 255.113586 25090.958984 255.207764 43247.511719 256.189606 10188.311523 261.111542 5856.112305 265.179077 6404.484375 272.146454 11263.617188 283.173309 14898.222656 283.201233 94879.484375 284.183075 114574.273438 285.188782 7682.494141 300.140961 72404.0625 301.14447 10510.785156 301.211487 210024.390625 302.174408 6564.614746 302.214935 41188.902344 END IONS BEGIN IONS TITLE=CCMSLIB00016340253 PEPMASS=301.213 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Asparagine-C11:0 (delta mass:168.1524) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C15H28N2O4/c1-2-3-4-5-6-7-8-9-10-14(19)17-12(15(20)21)11-13(16)18/h12H,2-11H2,1H3,(H2,16,18)(H,17,19)(H,20,21) INCHIAUX=XTEZFKMYWPYZSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340253 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340253 SCANS=1848 81.065956 1214.529785 81.066643 3654.66748 81.067337 4380.878906 81.068031 12853.499023 81.068726 47649.691406 81.069412 144733.640625 81.070107 247788.078125 81.070801 322021.6875 81.071495 250381.203125 81.072182 146564.203125 81.072876 49002.277344 81.07357 13307.683594 81.074265 3953.716797 81.074951 2126.849854 82.495491 2038.407593 82.496201 3598.268066 82.496918 5033.608887 82.497627 5610.964355 82.498337 4967.708496 82.499046 3460.013428 83.083504 2017.55127 83.084221 10160.416992 83.084938 33515.070312 83.085655 59187.835938 83.086372 78747.054688 83.08709 62503.914062 83.087814 36795.285156 83.088531 12693.744141 83.089249 3435.445557 83.089966 1410.473633 85.064117 2377.152344 85.064865 4384.451172 85.065605 5549.829102 85.066353 5039.571777 85.067101 3207.791992 85.098335 1789.307739 85.099083 5558.207031 85.099823 22579.451172 85.100571 72315.195312 85.101318 126252.109375 85.102058 166497.1875 85.102806 130682.835938 85.103546 76480.578125 85.104294 25898.521484 85.105042 7029.410645 85.105782 2314.994141 87.05011 3173.885742 87.05088 6553.757324 87.051651 20747.310547 87.052422 24310.576172 87.053192 68006.484375 87.053963 247945.640625 87.054733 684697.375 87.055504 1153587.5 87.056274 1426173.625 87.057045 1062348.625 87.057816 604043.3125 87.058586 193624.484375 87.059357 54354.507812 87.060127 22201.455078 87.060898 15743.796875 87.061668 1662.948242 88.033646 3702.602539 88.034431 10152.321289 88.03521 24918.8125 88.035995 34206.175781 88.036781 44698.898438 88.037567 138281.65625 88.038345 474522.75 88.039131 933503.125 88.039917 1398450.0 88.040695 1317855.875 88.041481 828295.5 88.042267 375266.90625 88.043045 104869.234375 88.043831 36839.183594 88.044617 31801.46875 88.045403 18796.220703 88.046181 7757.518555 88.046967 2954.189941 88.073601 987.458679 88.074387 2697.717041 88.075172 7140.0 88.075958 12472.533203 88.076744 15080.415039 88.077522 10530.487305 88.078308 4366.908691 88.079094 1599.783813 93.068993 3516.99707 93.069839 5993.730957 93.070694 6613.508789 93.071548 4698.107422 93.072395 1795.026489 95.079269 359.834991 95.080147 6043.333984 95.081024 22541.431641 95.081909 28101.447266 95.082787 63032.0625 95.083664 226179.625 95.084541 712419.375 95.085426 1256329.875 95.086304 1689984.5 95.087181 1370430.25 95.088058 814601.25 95.088943 297870.75 95.089821 83826.03125 95.090698 30821.341797 95.091583 25175.134766 95.092461 7464.402832 95.093338 2853.106689 97.099121 1933.828125 97.100029 4753.847168 97.100937 10050.879883 97.101845 15108.751953 97.102753 12928.485352 97.103661 7391.442871 97.104568 2505.28833 97.105476 768.921143 98.020401 617.97229 98.021317 3983.884277 98.02224 15838.84082 98.023163 32146.5625 98.024078 48858.710938 98.025002 46500.089844 98.025925 29262.519531 98.02684 13356.584961 98.027763 3375.677002 98.028687 686.934753 99.005295 1783.016235 99.006226 7148.723633 99.007164 16257.232422 99.008095 25833.882812 99.009033 27089.580078 99.009964 17667.992188 99.010902 8436.869141 99.011833 1750.500732 99.07917 1278.879028 99.080109 3792.197266 99.081039 5631.357422 99.081978 5183.847168 99.082916 2884.733154 102.090851 3122.525391 102.091835 5011.290039 102.092812 5483.634766 102.093788 4179.422363 102.094765 2084.130859 109.095718 2097.633301 109.096802 3160.060791 109.097885 11649.479492 109.098961 45596.367188 109.100044 113003.179688 109.101128 186061.140625 109.102203 213305.953125 109.103287 150226.421875 109.10437 81181.734375 109.105446 24846.376953 109.106529 7732.129395 109.107613 5042.373535 109.108688 3920.09668 109.109802 8271.647461 109.110886 109.667206 111.114174 1725.551392 111.115288 7895.251953 111.116402 15343.066406 111.117508 21890.423828 111.118622 18765.023438 111.119736 11219.25 111.120842 4405.864258 111.121956 1778.190918 113.428238 2159.33374 113.429382 3815.364502 113.430527 4504.951172 113.431679 3812.815674 113.432823 2192.568359 115.047226 1473.959961 115.048393 3939.729736 115.049568 8760.613281 115.050735 12244.787109 115.05191 9886.913086 115.053078 4830.119141 115.054245 2058.801514 116.027199 2224.806885 116.028389 2936.330078 116.029572 3882.616699 116.030754 15079.170898 116.031944 57435.65625 116.033127 120816.4375 116.034317 188739.46875 116.0355 190458.125 116.036682 123391.09375 116.037872 60440.003906 116.039055 17098.203125 116.040245 5018.30127 116.041428 3534.833008 116.04261 2360.708496 125.130409 1859.32605 125.131737 4124.702637 125.133064 5681.612793 125.134392 5361.253418 125.135719 3369.107666 133.049667 1946.37915 133.051117 11702.220703 133.052582 36870.046875 133.054031 38783.1875 133.055496 105604.460938 133.056946 406369.6875 133.058395 1269771.375 133.05986 2198505.75 133.06131 2888482.0 133.062775 2276927.75 133.064224 1342477.0 133.065689 470822.0625 133.067139 138493.46875 133.068588 50232.570312 133.070053 34440.730469 133.071503 3163.348145 133.072968 1406.557129 151.142273 18277.693359 151.144043 72137.515625 151.145798 164690.5 151.147568 264877.0 151.149323 286427.125 151.151093 193719.703125 151.152847 100745.648438 151.154617 31027.855469 151.156372 9778.87207 151.158142 5165.162598 151.159912 1416.008667 168.170578 3065.11084 168.172653 7277.402832 168.174713 10890.714844 168.176788 11282.90625 168.178848 8295.022461 168.180923 4218.857422 168.182999 1499.79834 169.150879 2665.055176 169.152969 16972.177734 169.155045 55441.574219 169.157135 95556.140625 169.159225 123713.367188 169.161316 95841.09375 169.163391 56090.121094 169.165482 19370.992188 169.167572 5688.70166 169.169662 1292.228027 186.169876 1030.930786 186.172287 4400.902344 186.174698 5446.890625 186.177094 20094.943359 186.179504 78421.382812 186.181915 182739.03125 186.184326 295896.03125 186.186737 325254.9375 186.189148 222572.34375 186.191559 116846.554688 186.19397 35779.039062 186.196381 11734.487305 186.198792 7446.927246 186.201202 4443.782715 186.203751 8771.124023 186.206161 760.447021 255.198074 3281.586914 255.201935 6804.804199 255.205811 9761.253906 255.209671 10133.44043 255.213547 7664.476562 255.217407 4073.510986 255.221268 1342.857666 256.175354 912.60791 256.17923 3521.417969 256.183136 12738.365234 256.187012 23666.130859 256.190918 33332.113281 256.194794 28231.138672 256.1987 16597.181641 256.202576 5933.296875 256.206482 866.226624 266.162292 1890.520874 266.166412 7106.275391 266.170532 14721.370117 266.174652 22759.412109 266.178772 22749.15625 266.182892 14410.487305 266.187012 6526.546875 266.191132 1118.906982 283.189148 2196.922363 283.193695 8209.933594 283.198212 14447.459961 283.202728 18725.623047 283.207245 14093.881836 283.211761 7728.043457 283.216278 1796.751953 284.149811 321.611725 284.154327 7503.209961 284.158875 22308.738281 284.163422 26103.349609 284.167969 57851.09375 284.172516 208130.140625 284.177063 657309.8125 284.18161 1161368.25 284.186157 1566593.875 284.190704 1275676.125 284.195221 759336.875 284.199768 279589.75 284.204315 78002.492188 284.208862 28178.808594 284.213409 23298.052734 284.217957 7667.214844 284.222504 4143.415039 301.189606 419.205566 301.19455 3986.07373 301.199493 18428.042969 301.204468 45984.699219 301.209412 75913.578125 301.214386 86689.617188 301.21933 60665.53125 301.224304 32362.013672 301.229248 9530.042969 301.234222 2545.845459 END IONS BEGIN IONS TITLE=CCMSLIB00016340254 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C8:0 (delta mass:126.1041) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) INCHIAUX=FGZNZGCZQRKJQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340254 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340254 SCANS=1849 56.541168 13113.932617 57.067722 23190.453125 57.070255 254213.828125 57.072792 13105.919922 59.090519 10331.639648 60.055908 413146.03125 70.065216 1487922.0 71.068497 15586.378906 72.080772 164607.578125 83.371338 12470.489258 85.42131 12676.705078 86.096367 96795.125 88.075714 30224.1875 92.210411 15440.886719 92.536064 12435.8125 93.749306 13241.25293 95.060143 101986.109375 97.076111 126792.390625 98.059959 15842.910156 109.101257 52149.117188 112.086868 1251023.125 113.070892 682409.3125 114.055527 15342.222656 114.102539 517196.34375 115.086571 1823742.625 115.667618 12123.344727 116.070587 1630349.375 127.111595 344811.9375 130.09761 328881.96875 133.096695 63059.609375 140.081757 80834.25 141.065811 20118.380859 144.138245 341831.59375 157.108414 262698.40625 158.092361 5850972.5 159.076614 172335.046875 159.096146 94056.4375 175.118912 3919893.5 176.122147 58922.574219 196.169495 55487.859375 197.200104 16302.551758 198.185211 292315.5 214.180206 18834.433594 223.180557 163546.34375 224.164062 18059.107422 238.191055 133221.84375 240.206467 63859.480469 241.190781 1020554.0 242.174789 2981042.25 243.177963 93665.992188 257.233856 31473.113281 259.201385 109783.703125 266.185913 65746.953125 267.169434 28929.150391 283.212494 370385.65625 284.196533 3456562.75 285.199402 117986.03125 301.223022 11537284.0 302.226044 424836.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016340255 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C10:0 (delta mass:154.1349) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C16H32N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-14(16(20)21)11-9-10-13-17/h14H,2-13,17H2,1H3,(H,18,19)(H,20,21) INCHIAUX=HWNOUKMTAAQVNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340255 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340255 SCANS=1850 50.476894 1224.340332 52.245293 1514.041626 53.039043 1416.816895 53.186584 1083.868896 55.05468 18085.480469 55.511765 1101.8927 56.049969 7539.640137 56.965286 2176.647461 57.034046 3504.32251 57.070316 46621.386719 60.081116 2293.373535 61.184822 1263.064819 61.424202 1426.070435 67.054558 36902.988281 68.058174 1350.105225 69.03363 5517.976562 69.070198 31769.949219 70.029259 2123.996338 70.065414 7714.802246 70.07341 1892.658813 71.049492 3270.712891 71.085762 68350.757812 72.081009 6386.333496 74.09655 1718.84375 79.054314 16214.816406 81.033554 6351.163086 81.069977 83897.539062 82.073341 5741.123047 83.049248 6801.858398 83.085716 13065.246094 84.080841 1172120.75 85.028381 17009.966797 85.064697 12221.758789 85.084061 25490.646484 85.096191 1514.2229 85.101204 40189.757812 86.031776 1497.590332 86.096443 28765.068359 87.044075 19751.890625 87.100029 1579.037109 88.039421 2172.687988 89.054047 1384.152222 89.0597 66116.515625 90.054924 563207.8125 90.091408 2096.091797 91.05381 20533.195312 91.058388 39706.265625 92.058807 3512.287109 93.069885 20260.960938 94.073212 2853.934082 95.048935 13679.993164 95.085457 77912.554688 96.088837 7481.266113 97.027786 1396.214722 97.064804 11979.420898 97.100983 2940.25708 98.068245 1942.377441 98.975113 1820.843262 99.043823 1588.984009 99.080528 2545.181641 99.71006 1425.849731 100.075264 1830.615356 101.107254 31820.533203 102.091316 3540.295898 105.069862 33666.84375 106.073311 7495.166504 107.08548 22784.238281 108.088638 2952.374023 109.064766 15095.37793 109.101151 35860.433594 110.06826 1890.335693 110.104393 9135.31543 111.043533 2060.505859 111.091599 2857.482666 111.779121 1370.985352 112.075577 21439.8125 113.059288 1831.101562 116.070534 8405.59082 119.085548 16760.587891 120.080383 2171.192383 120.088623 2705.46582 121.064804 8493.195312 121.101044 19924.134766 122.10421 3450.814453 123.080421 8183.015137 123.116653 11288.77832 125.059692 2521.270996 128.070526 10667.124023 129.102127 903976.375 130.086197 496845.25 130.105927 25458.529297 131.090195 14662.095703 133.085785 26501.878906 133.101013 61231.035156 134.089432 3123.777588 134.104355 23083.113281 135.116379 6587.998047 137.059616 18079.773438 137.09613 1482.028564 137.132599 12876.147461 139.074997 1651.578857 141.053986 1993.748413 145.101257 9060.472656 147.112686 330246.9375 148.120239 33316.472656 149.095612 3327.144043 149.132263 7876.799316 151.07518 8335.5625 151.111588 6989.75293 154.085724 1731.661255 154.158554 6899.772949 155.143051 22616.535156 157.102386 2559.257324 158.084595 1576.215698 159.116608 3305.479736 161.132172 2123.29126 163.111115 2187.480225 164.106812 6689.835938 165.091614 1936.654541 165.127457 35671.480469 166.130997 16005.585938 167.089859 1686.330566 167.107452 2171.291992 168.101807 3512.186279 169.106461 1579.969971 172.169724 9557.469727 173.132233 1649.825439 175.111633 26350.583984 176.115524 12225.458008 177.112289 3516.591797 180.102325 6738.483398 181.134216 5108.078613 191.10733 3187.84375 193.122238 63454.355469 194.126709 25797.576172 208.169754 2313.840088 211.132309 3299.211182 212.129852 2352.751953 218.154282 5999.123047 219.156128 2012.669556 223.170197 2474.208496 229.153839 3746.870117 236.142151 3101.447021 236.164246 60497.339844 237.167664 33722.628906 238.171982 1758.58606 238.216507 70026.6875 239.219604 5587.703613 242.210999 2539.781738 247.164444 3362.639648 250.159241 1836.826538 252.138275 2965.358643 254.174988 3470.031738 255.177612 2090.925537 255.242844 2482.504883 261.142059 2188.232178 264.158417 3057.338867 265.161469 2490.710938 265.226562 34827.652344 271.651093 2264.43335 282.169556 20804.865234 283.173218 27458.589844 283.236969 38372.289062 284.177368 6518.310547 284.220795 22525.796875 290.888855 1747.576416 300.179901 12214.435547 301.125214 5911.750977 301.153778 11290.348633 301.189331 10680.244141 301.247864 457419.03125 302.196625 3606.983643 302.254486 36253.105469 END IONS BEGIN IONS TITLE=CCMSLIB00016340256 PEPMASS=301.249 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C10:0 (delta mass:154.136) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C16H32N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-14(16(20)21)11-9-10-13-17/h14H,2-13,17H2,1H3,(H,18,19)(H,20,21) INCHIAUX=HWNOUKMTAAQVNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340256 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340256 SCANS=1851 50.165329 381325.78125 54.396374 363277.25 54.416039 415151.46875 56.050053 1287821.125 56.169682 398290.40625 57.070423 10965530.0 62.305782 402323.71875 67.054672 2879808.25 69.070244 2294943.5 70.065521 561358.8125 71.085884 17495586.0 81.070053 9635198.0 83.08564 566226.375 84.080971 256176032.0 85.064926 1434662.125 85.101341 10650482.0 87.810616 412247.40625 87.816818 415286.1875 88.953247 439855.71875 91.865929 493775.59375 95.085602 10313195.0 101.107452 7976833.5 101.113678 639863.375 102.091377 1656878.5 111.091927 779578.125 112.075981 4810572.5 129.102341 207867568.0 130.086395 119565320.0 137.133011 1364232.0 147.1129 72910320.0 154.159073 1442955.0 155.143066 7259710.0 157.156921 535255.0625 172.169189 2580664.75 190.32579 496910.53125 190.841934 415869.53125 238.21669 11981498.0 265.227966 7540545.5 283.238525 8956206.0 284.221558 5853805.5 301.248871 106266952.0 309.237793 445372.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340257 PEPMASS=301.249 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C10:0 (delta mass:154.1361) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C16H32N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-14(16(20)21)11-9-10-13-17/h14H,2-13,17H2,1H3,(H,18,19)(H,20,21) INCHIAUX=HWNOUKMTAAQVNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340257 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340257 SCANS=1852 53.511585 508972.0 55.054893 686761.625 56.050087 2400015.5 57.070477 12201673.0 60.476574 463877.84375 67.054649 4959100.0 69.070381 2605716.25 70.06546 714986.875 70.208588 510091.78125 71.085953 20840800.0 71.325394 540502.5625 71.329376 494299.34375 72.584091 462481.53125 81.070152 10260611.0 83.085724 764557.1875 84.081024 313033024.0 85.064995 1783445.75 85.101372 11823205.0 87.839424 527507.4375 91.866631 1223825.125 94.067596 580940.125 95.085716 13780628.0 97.101639 684059.75 101.107574 8340964.0 102.091362 2216037.0 104.557404 555210.75 111.091606 1109784.75 112.075935 6410640.0 129.102417 260275216.0 130.086472 150325328.0 137.132721 1748924.0 147.113037 95070288.0 154.158676 1338054.125 155.143295 7875415.0 172.169815 2779052.0 185.088181 543451.8125 238.216949 14572021.0 255.242264 605263.375 265.227783 8372539.5 283.238831 11677693.0 283.26944 509914.65625 284.222382 7690759.5 296.40213 563349.6875 301.249084 140571952.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340258 PEPMASS=302.179 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C10:1 (delta mass:152.1204) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C15H27NO3S/c1-3-4-5-6-7-8-9-10-14(17)16-13(15(18)19)11-12-20-2/h9-10,13H,3-8,11-12H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=NMVBBPJEWPBXKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340258 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340258 SCANS=1853 55.018486 2018.151611 55.054802 11959.286133 56.050022 153058.734375 57.034065 9253.407227 57.070446 10807.602539 58.07365 1558.53894 60.045078 2271.32251 61.007988 2488.282715 61.011101 45957.617188 62.982277 4724.557617 63.241848 1308.148926 65.037033 1297.023193 67.054619 54427.722656 69.033455 1423.343628 69.070244 64173.261719 70.029099 2025.200684 70.065346 2540.531982 71.049477 6814.043945 71.08596 14206.799805 72.081116 26050.353516 72.089218 3788.121338 74.060371 6778.298828 74.096634 1830.082642 75.756355 1444.813232 79.054474 36783.390625 81.070076 25061.236328 82.07354 3040.251709 83.049408 2098.784424 83.060562 17666.802734 83.08567 20098.998047 84.04451 32427.333984 84.063927 4804.443848 84.081009 6028.818848 84.129608 1404.7677 85.028465 2105.322021 85.047821 9139.782227 85.064972 2884.188477 85.101189 7013.151855 86.096565 29258.798828 86.104477 2794.085449 87.026482 4711.214355 88.039429 6338.091309 91.054375 5339.836914 93.063995 3335.371338 93.069977 69830.5625 95.085564 21684.351562 97.064827 29814.802734 100.039452 4167.794922 101.071091 9868.183594 102.055077 47192.886719 102.060745 1378.236206 102.074402 3855.941895 102.091187 5139.409668 104.052902 645146.25 106.049858 7589.654297 107.085571 54098.445312 109.10128 10978.023438 110.059532 1849.350098 111.080376 6425.459961 116.518616 1600.948853 118.086266 14456.293945 120.080864 37425.765625 129.065842 38766.863281 130.049957 112233.625 130.069901 20081.220703 131.053543 50137.21875 131.085114 3245.181396 132.102219 17081.513672 133.03183 317829.75 135.116837 113518.085938 137.095886 1466.995728 146.060303 2778.777344 147.076508 29677.298828 148.061066 12312.378906 148.08017 14579.135742 149.132263 1712.530029 150.058487 800921.4375 153.127472 21312.558594 155.143051 5521.414062 156.146561 5859.353516 157.944794 1519.564453 166.086334 22683.648438 172.075623 2143.237549 172.169907 7482.532715 173.17308 9830.8125 176.015091 4148.317383 180.138428 10278.139648 188.692505 1538.112305 196.169296 5532.730957 201.123505 2234.655518 206.156326 2251.773926 208.169678 22556.853516 218.08107 2729.17041 230.934647 1659.462646 238.038284 3997.66333 238.215897 2661.199463 242.174728 11332.736328 254.175278 127656.34375 256.048309 5290.874512 256.171509 24041.701172 256.226746 5549.177734 261.145081 2134.559082 279.125977 5678.512207 284.220123 2939.428223 285.187012 2331.066895 290.866394 1901.551392 302.171692 154092.515625 302.217651 7456.858398 302.304077 4690.568848 321.927307 1682.734497 END IONS BEGIN IONS TITLE=CCMSLIB00016340259 PEPMASS=302.196 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C10:0 (delta mass:154.1359) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H27NO5/c1-2-3-4-5-6-7-8-9-13(17)16-12(15(20)21)10-11-14(18)19/h12H,2-11H2,1H3,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=OBACDZMAJJOBJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340259 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340259 SCANS=1854 51.155537 183603.109375 52.025211 220231.34375 55.05471 460271.9375 56.050076 1347403.75 57.070438 15333813.0 59.383152 200533.609375 67.054665 2905114.75 69.070229 1457778.5 69.959282 183008.015625 71.085922 29360428.0 81.070145 13645358.0 83.085709 831739.6875 84.044601 88902304.0 85.028702 996348.4375 85.065186 440659.9375 85.101372 15138736.0 93.219635 343057.90625 95.085655 15102302.0 97.101418 614406.6875 102.055099 70003656.0 115.138115 308429.03125 130.050064 205452576.0 131.034149 1298240.375 137.132584 2621869.25 140.720596 251500.125 148.060623 192331840.0 155.143204 17758742.0 194.709869 266808.96875 215.62767 264740.5 239.343185 266735.78125 256.191925 714067.4375 270.593536 308536.5 283.230865 307562.96875 284.185913 1125807.625 302.196686 2740589.25 308.025848 212502.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016340260 PEPMASS=302.231 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C12:0 (delta mass:182.1659) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C16H31NO4/c1-3-4-5-6-7-8-9-10-11-12-14(19)17-15(13(2)18)16(20)21/h13,15,18H,3-12H2,1-2H3,(H,17,19)(H,20,21)/t13-,15+/m1/s1 INCHIAUX=BHPUZXHJBNPVQQ-HIFRSBDPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340260 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340260 SCANS=1855 55.05468 31025.208984 56.049915 467020.21875 57.053261 5350.165527 57.070301 379667.15625 57.69545 4246.805176 58.073666 5718.874023 61.011147 7783.024902 65.114937 4721.986816 67.054527 92682.5625 69.070198 40454.808594 71.08577 235969.59375 74.023849 130631.71875 74.060242 2384104.25 74.13855 2949.094727 75.063652 26040.125 78.307938 3226.489502 79.054245 7975.786621 81.069984 138995.28125 83.085571 114887.226562 84.044464 108033.632812 84.048492 3275.885986 84.080719 14794.052734 84.959877 26681.751953 85.02845 23586.595703 85.065178 7083.122559 85.101242 191888.9375 86.096573 3987.060303 88.075516 5571.062988 91.054207 5795.105957 93.069862 15461.529297 93.086281 3417.070557 95.085434 310268.28125 97.101135 45647.035156 99.08017 4645.869141 99.116524 5487.15918 102.054886 2569753.5 103.052536 4284.154785 103.058128 35676.40625 105.069817 4108.073242 107.085663 15908.768555 109.101128 214798.21875 110.104652 5747.893066 111.079971 4013.746826 119.085617 7699.435059 120.06543 6249097.0 121.060577 4038.535156 121.068817 98681.46875 121.101067 13382.102539 123.116714 69086.273438 125.096321 5084.821777 127.951515 3278.32373 133.100616 12157.069336 143.304245 3898.898682 147.117401 4413.794922 161.132492 4730.447266 163.148254 11366.494141 165.164047 31497.888672 169.034592 6602.666992 183.17424 181836.625 183.19101 6450.277344 184.177841 4556.249023 189.164185 15011.107422 193.872543 3509.748779 212.436752 3503.117188 227.333572 4553.860352 238.217224 20431.601562 240.232162 51949.511719 241.236023 21202.845703 242.24791 19237.662109 256.227417 8017.265137 266.211121 24442.130859 267.570587 4034.990967 284.221191 222215.078125 285.206482 8613.96582 285.233002 4367.982422 300.511566 3686.272217 301.215973 5399.094727 302.232117 219496.53125 302.267578 20797.865234 303.118622 45791.699219 303.191254 6432.928711 303.236481 14732.391602 END IONS BEGIN IONS TITLE=CCMSLIB00016340261 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C13:0 (delta mass:196.1816) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C16H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-15(19)17-14(13-18)16(20)21/h14,18H,2-13H2,1H3,(H,17,19)(H,20,21) INCHIAUX=VDYKLEMCNVEQKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340261 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340261 SCANS=1856 54.479427 1139.564087 55.05468 20737.445312 57.034245 1466.269653 57.067383 1734.540527 57.070309 67375.382812 60.044781 328121.375 61.048187 1469.887573 65.430603 1107.741699 67.054543 28468.710938 67.911278 1147.022339 68.202911 1378.672119 69.033615 2114.52832 69.070129 22743.599609 70.028976 2821.906982 71.049217 1241.765381 71.085762 76017.226562 72.089233 2022.007446 74.096619 1119.053467 76.039627 2111.420166 79.054459 5111.664062 79.359871 1292.662354 81.033493 2265.326416 81.069954 45865.320312 82.073402 1857.34021 83.049332 1572.054932 83.085571 47980.628906 84.088791 1748.644043 85.06485 2087.319336 85.101242 20993.923828 85.105858 1995.078491 86.096535 2162.067383 88.039284 147986.78125 88.07579 5851.561035 89.059746 3021.490723 91.053993 5784.187988 93.06974 7952.300293 93.634308 1275.157227 95.049164 2910.77832 95.085434 64666.261719 96.088669 2391.212402 97.064728 2192.819092 97.101166 56950.054688 99.080315 25127.986328 100.714882 1227.619873 105.070007 5311.304199 106.04982 1097655.25 107.047211 2174.945068 107.053299 16521.324219 107.085472 6572.237793 109.064537 1732.589966 109.101082 65403.808594 110.104332 2124.548096 111.08017 4922.17334 111.116791 6498.871582 113.096054 2018.287109 117.069893 2250.012451 119.085358 8043.775879 121.101158 8801.518555 123.116692 41797.988281 125.096169 5512.537109 131.085495 2512.705566 132.028992 2265.057373 133.100952 12109.341797 135.080292 1807.515259 135.11676 6377.623535 137.096115 6292.670898 137.132385 2974.092529 139.11171 3074.181152 145.101227 1842.433472 147.116699 2673.900391 149.0961 2027.076416 151.111481 11618.629883 151.491913 1290.800049 152.412506 1369.149902 155.106857 3049.659424 159.080734 1728.799438 161.096313 2139.388184 165.12738 5598.29834 169.122787 1305.716675 173.132767 1603.563232 179.179718 6534.48291 189.111115 1667.432251 203.18071 1430.415527 212.279907 1267.687866 213.1651 2018.550171 217.195374 2865.798584 219.123856 1396.490234 231.174347 1828.00354 235.51651 2075.141846 238.216476 5874.648926 249.184814 15218.666016 267.195618 8122.228516 284.221558 26365.078125 285.206421 5560.043457 301.217926 1780.744141 302.176025 2211.7146 302.233612 17141.056641 302.269836 2761.156494 302.304199 23822.478516 303.141052 2990.971924 303.197388 1507.302856 303.23288 2720.438965 END IONS BEGIN IONS TITLE=CCMSLIB00016340262 PEPMASS=303.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C6:0 (delta mass:98.0729) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) INCHIAUX=WGULEHVHZKWGHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340262 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340262 SCANS=1857 88.039795 16339.300781 99.080833 331737.09375 105.765297 8133.384766 115.053719 45716.234375 116.107162 28276.923828 117.05764 26319.287109 117.069824 9650.740234 118.057419 16240.241211 118.065262 177245.703125 130.065186 726281.3125 131.068695 9212.164062 132.08075 384321.125 132.148499 9325.895508 142.064804 48352.675781 143.073135 33310.109375 144.043671 12015.425781 144.080765 265205.0625 144.092178 12780.746094 146.059998 1806579.375 156.102173 17545.289062 159.091629 4280208.5 160.075485 67729.484375 169.075775 84894.507812 170.059982 300232.1875 186.112457 10331.938477 187.086456 399855.40625 188.070541 10292806.0 205.097076 3355446.25 225.755249 15216.583008 230.153351 9041.560547 237.100739 11043.061523 239.153687 53440.773438 240.138138 49697.03125 257.164612 1016613.875 267.148987 35494.179688 280.513397 9545.385742 285.106567 19702.449219 285.159546 124211.0 286.142792 33785.953125 303.169922 151865.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016340263 PEPMASS=304.194 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C10:0 (delta mass:154.1359) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C15H29NO3S/c1-3-4-5-6-7-8-9-10-14(17)16-13(15(18)19)11-12-20-2/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=PECAWSDTQIFOPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340263 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340263 SCANS=1858 50.598793 14138.848633 52.619999 13041.199219 52.630814 12474.831055 55.054775 19605.595703 55.142963 13487.878906 56.050026 2074667.625 56.826595 14559.638672 57.067661 31476.734375 57.070408 559356.0625 61.011074 535495.5625 67.05468 128831.507812 69.070343 47060.183594 71.085876 984818.5 72.642273 15765.864258 74.023933 27202.0625 74.060387 65290.535156 74.096802 20038.050781 81.070091 516878.0 83.085648 41673.839844 85.028816 36544.570312 85.101295 602424.0625 85.106224 36869.574219 87.026466 51990.773438 95.085594 526731.4375 102.055077 442110.28125 104.05291 9220668.0 115.707359 15728.868164 119.193436 16614.537109 133.03186 4025505.0 137.132706 111155.578125 150.058502 12627430.0 155.143112 568878.0625 172.562729 20518.824219 180.174881 70295.046875 210.185547 430109.5 256.190918 2084563.5 258.189056 198596.484375 286.184265 58599.902344 304.194092 156528.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016340264 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C11:1 (delta mass:166.1355) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) INCHIAUX=NYDZGWLSPFBBKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340264 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340264 SCANS=1859 71.085945 192644.28125 77.038811 19929.59375 79.054581 55083.90625 80.402802 10923.618164 81.070068 75519.492188 83.085854 233958.359375 85.065285 10920.12207 85.101532 177848.15625 86.060379 41755.617188 91.054337 234685.125 93.070061 680347.75 95.049408 121135.695312 95.085938 69183.367188 97.064987 62801.875 97.101318 44420.539062 100.075981 41309.671875 103.048019 12469.822266 103.05442 287026.65625 107.085838 97069.914062 109.101822 18059.984375 111.08075 47646.277344 119.048691 13980.975586 121.065018 8170651.0 125.096245 12521.855469 125.132591 16200.992188 129.822021 10312.505859 138.091599 1189220.0 146.060181 61849.25 147.118729 12142.96582 149.132828 145679.8125 164.070984 600995.125 167.143524 55085.089844 184.17009 129866.453125 206.118256 14508.123047 210.185089 12084.416016 220.133987 12344.770508 262.217621 14439.636719 304.22702 2894758.5 END IONS BEGIN IONS TITLE=CCMSLIB00016340265 PEPMASS=306.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C10:2 (delta mass:150.1038) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H23N3O3/c1-2-3-4-5-6-7-8-9-15(20)19-14(16(21)22)10-13-11-17-12-18-13/h6-9,11-12,14H,2-5,10H2,1H3,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=CTYNCLXCPVODAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340265 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340265 SCANS=1860 81.068268 78.0 110.070923 567.0 123.116241 128.0 156.074051 129.0 260.174652 495.0 261.176819 93.0 306.17984 257.0 307.195709 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340266 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C9:0 (delta mass:140.1193) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H27NO3/c1-2-3-4-5-6-10-13-17(20)19-16(18(21)22)14-15-11-8-7-9-12-15/h7-9,11-12,16H,2-6,10,13-14H2,1H3,(H,19,20)(H,21,22) INCHIAUX=KZSWDSPCIBSHEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340266 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340266 SCANS=1861 53.002483 1695.089966 53.591415 1486.821533 54.159561 1795.474487 55.05447 18890.8125 55.302845 1674.588013 56.049778 2330.056641 57.007511 1719.00647 57.033909 4510.844238 57.070141 124276.257812 59.049355 2862.386963 61.039902 2930.31958 62.491066 1516.366943 62.539928 1798.437744 67.054253 42550.539062 69.033546 7995.015625 69.069962 21143.744141 70.065109 41996.605469 71.049156 8626.399414 71.085541 129456.84375 72.088623 1773.338013 74.096268 1705.444824 77.038841 1942.31665 79.054237 17588.962891 81.033607 3440.375977 81.069847 82945.820312 82.073227 2078.757324 83.049049 6719.905273 83.085442 20284.462891 85.064636 25063.007812 85.101158 7687.952148 87.043983 7659.980957 89.05954 7148.849121 89.140823 1753.115479 90.054817 3726.464111 91.053925 12708.454102 93.069878 34697.203125 95.048889 13940.702148 95.085419 48526.527344 96.089195 2156.854736 97.064835 13262.107422 97.101082 15623.47168 98.060638 2133.368408 98.10556 1747.463257 99.044106 7865.525879 99.080391 4505.608887 101.059952 1952.5625 103.054314 8759.636719 105.033264 30031.320312 105.038307 1783.484497 105.069824 20239.503906 107.04911 12223.486328 107.08535 39402.964844 109.064919 10886.133789 109.101143 44466.445312 111.043716 4341.78125 111.080627 7652.407715 111.116829 2908.697754 113.059608 17479.861328 113.096176 2148.025635 114.062759 6135.910156 116.136559 1714.133301 117.070129 3550.936035 119.085518 16941.113281 120.080719 1507979.5 121.06485 9410.518555 121.075516 2068.836182 121.084084 62464.128906 121.101089 33200.449219 123.043777 1766.560425 123.080116 12691.830078 123.116646 29514.107422 125.060173 3007.632812 125.095741 13278.873047 126.984734 1908.964966 127.075798 3305.196533 127.111748 3831.917969 128.070831 2378.689941 129.053772 2504.27832 129.069504 2452.233398 131.049057 27193.5 131.085205 14083.15625 132.052551 1778.412476 133.064682 1987.643188 133.101166 18186.958984 134.06041 1909.413208 135.080139 15803.451172 135.116562 21806.474609 137.059692 3582.723633 137.096024 12249.486328 137.132462 2266.236572 138.100555 1969.309326 139.075119 4379.098633 139.111176 2462.127686 141.127396 64489.871094 142.131714 1793.192627 143.08522 2603.517334 145.101151 15310.78125 147.080704 3475.816406 147.116394 19367.132812 149.059525 39470.148438 149.095901 11480.411133 149.132416 12138.882812 150.983536 16566.886719 151.075058 3763.461914 151.11145 12189.884766 151.147705 3340.179443 152.151978 1820.294556 153.090881 12231.179688 155.084961 2133.523926 155.106552 2743.238037 157.101242 8800.131836 159.11676 11042.625977 161.095901 8293.65625 161.132202 9330.625 162.090897 8538.699219 163.074936 2512.131348 163.111679 10370.121094 163.148148 9070.057617 165.127151 4012.375244 166.086121 1460156.625 167.089935 64555.171875 167.105453 7566.227539 168.570679 1639.962646 169.100433 2054.436523 170.154251 3930.542969 171.116913 8194.107422 173.095718 4241.742188 173.133087 4191.797852 175.111267 6634.115234 175.147934 2926.108643 177.091568 2916.782959 177.127243 8803.318359 179.106415 3420.690186 179.142822 2051.144775 182.973892 4237.882324 183.117386 2695.856201 187.14798 4335.647949 189.127655 7063.23584 189.164154 3126.286865 191.106613 2829.637695 191.142517 2777.718018 191.179276 3063.992188 192.692001 1887.128052 194.973541 3975.562256 195.010254 4412.549805 199.151291 2135.232422 199.169357 14568.631836 201.127548 2039.935181 201.163727 3102.933105 203.142365 1855.781006 204.138123 3033.655273 205.122375 2852.779785 205.195587 1819.203125 212.983871 21995.167969 213.163879 2934.696777 219.173752 2545.203613 220.988663 4322.901367 227.178848 4431.858887 228.183731 2625.93335 235.167038 2090.947754 235.999802 2777.066895 239.000366 31982.505859 240.003174 2726.250488 243.173431 2400.288574 245.189301 2851.372803 247.168396 2785.782959 247.204849 3327.881104 251.201294 2967.067383 252.229614 1905.293701 253.193909 2485.423828 259.203278 3118.005371 260.174194 2981.05249 260.2005 78346.351562 262.016357 3086.247559 262.215454 2071.02124 264.19519 2567.247559 264.233887 1948.926636 265.016144 20461.939453 265.179657 2022.723022 269.190491 2533.341309 270.184875 2017.415161 271.169769 2399.374268 271.205505 3751.6875 278.248474 4440.851562 283.026093 47834.140625 284.028015 3108.644287 287.166443 2494.846191 287.200287 10868.8125 287.235077 3988.563965 288.163483 3599.093018 288.195648 52242.074219 289.149597 1953.872925 289.180878 11967.908203 289.217865 7944.115234 289.251587 2349.434082 305.15683 12231.148438 305.218842 52096.507812 305.254761 16200.552734 306.041443 16961.800781 306.172974 14196.749023 306.205994 245316.359375 306.242737 29164.591797 306.279816 15511.897461 307.153046 4167.260254 307.184326 52388.171875 307.232727 3250.725586 307.263824 7041.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016340267 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C11:0 (delta mass:168.1503) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h11-14,21H,2-10,15-16H2,1H3,(H,20,22) INCHIAUX=OTSNRVRTHCAYJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340267 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340267 SCANS=1862 51.768883 1086.008423 55.018463 5624.842285 55.054729 13704.172852 57.03389 2107.68335 57.070374 6925.658691 67.054558 14053.286133 68.647705 1083.199219 69.033676 2615.777588 69.070206 37229.933594 70.073502 1180.15979 71.049591 4851.138672 71.085892 6025.613281 73.028671 1420.132202 73.06498 1498.550171 74.306877 932.242126 75.044327 5282.702148 79.054413 11681.080078 81.033432 1043.747314 81.070023 43024.96875 82.073723 1743.595215 83.049248 9255.415039 83.08577 16470.824219 85.028564 1441.267578 85.064659 4978.225098 85.101257 1623.471436 85.3964 1135.536377 87.044243 2947.249023 88.336617 1261.394409 91.054268 18141.916016 93.06987 25426.984375 94.072983 1232.696777 95.049217 6722.806641 95.085571 66577.070312 96.0886 1581.843384 97.06498 2783.123291 97.101189 7653.591309 99.080399 11587.836914 100.395988 1127.714722 101.059525 1427.039673 103.054169 1460.491211 105.069908 16452.533203 107.04895 2370.13623 107.085495 20947.412109 108.080582 1153.818604 109.064934 6716.784668 109.101311 24200.583984 111.043999 7305.052734 111.080444 4824.898926 113.059669 1255.217529 113.095612 1887.174927 115.075035 1636.679565 117.069923 6693.205566 119.085426 15937.772461 120.089157 2575.964844 121.064835 310960.5625 121.101006 18201.005859 122.067993 11035.208008 123.080704 6914.082031 123.117126 15351.027344 125.09642 1276.63855 127.11158 1694.187134 129.054611 7139.161133 129.069809 4910.28125 131.085495 12295.102539 132.088898 1477.395752 133.101196 21761.658203 135.081146 1952.064575 135.116882 6920.115234 136.112762 1330.122559 137.059586 1892.99353 137.095932 1373.316162 138.09137 124673.75 139.094498 1601.606323 139.111542 1980.131714 141.054504 1951.037476 143.070404 10181.939453 143.085587 4918.894531 145.100967 7185.680664 147.079987 1524.710327 147.11705 10999.620117 149.096146 1666.133057 149.132507 18904.474609 151.148422 2194.200684 153.127304 1577.233887 157.101532 8871.331055 159.116928 8204.349609 160.120575 1277.671509 161.132309 5570.759277 163.075516 1838.229614 163.148636 2621.504883 165.12796 7262.826172 166.086227 1365.795288 169.086182 8886.755859 170.0896 1429.296143 171.117142 8911.96875 173.132935 2782.988281 175.148132 4958.397461 177.163742 1868.354614 180.102249 14570.929688 181.103531 2454.435059 185.096924 1664.931641 187.148087 2376.004395 189.163788 9504.922852 190.167313 2421.706543 191.143265 2712.940674 199.110733 1337.94458 201.163712 1686.070435 213.164215 5638.038574 214.167572 1779.005859 227.180267 1772.62561 231.137863 1773.952759 237.184921 7060.998047 251.200684 2817.286621 257.165588 6869.261719 259.180573 2152.418213 279.076752 1358.214233 287.19989 5326.017578 287.232727 1697.686157 288.204468 1636.759399 289.252777 9073.8125 305.157196 13001.163086 305.210724 5556.097168 305.2453 6610.323242 306.162994 5680.291504 306.242371 76356.390625 307.228088 2223.223145 307.263153 63306.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016340268 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cystathionine-C5:0 (delta mass:84.0568) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC(=O)N[C@@H](CCSCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-2-3-4-10(15)14-9(12(18)19)5-6-20-7-8(13)11(16)17/h8-9H,2-7,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t8?,9-/m0/s1 INCHIAUX=PJVSLNVGHSUCGZ-GKAPJAKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340268 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340268 SCANS=1863 51.473282 1040.744873 55.054688 1680.214233 55.374348 1079.500854 56.049942 97428.140625 56.965336 7248.295898 57.034004 1475.030273 57.053215 1244.341675 57.070358 21318.158203 60.044724 2584.454346 61.010777 1102.4552 67.054588 2015.85376 68.049706 1667.723511 69.033882 4815.649414 69.045067 5069.986816 69.070107 2713.142578 70.065414 26015.890625 71.049263 2894.166016 71.068665 1211.623779 72.044548 1407.909546 72.081001 30085.072266 74.060333 6274.28125 78.898697 1320.898193 79.054398 2165.419189 81.033714 9038.342773 81.070084 5354.356934 81.481209 1124.061401 83.049278 1490.290161 84.044487 6991.703125 84.080849 28465.316406 84.959763 1731.628052 85.028519 7919.495117 85.064888 22891.375 86.060127 2273.051758 86.096451 20826.355469 87.043991 1476.019653 87.099892 1748.761719 88.021576 25902.523438 88.039085 10025.850586 89.059731 1609.974243 90.037148 2507.177734 90.054977 2288.120605 91.054398 1566.827271 93.001678 1176.618896 95.049347 4303.274902 95.085495 5771.45166 96.044479 2411.912354 97.028618 7047.000977 97.064789 1752.773682 98.060081 7025.447266 98.096359 7264.039551 98.97551 6137.276367 99.043968 2041.296753 100.075699 5603.33252 100.112122 6784.130859 101.059715 1720.869995 102.055054 7809.924316 103.023972 1375.317993 104.05275 10401.713867 105.069931 1758.325439 107.049194 2199.720215 108.044205 1229.562134 109.028038 1999.274414 109.100708 2206.299805 110.060112 2083.640625 110.071404 10898.324219 110.077988 1064.050293 111.044098 7824.532227 111.055641 1847.746216 112.039757 1345.301636 112.075539 4354.560547 112.087158 1250.133057 112.111908 2201.82251 113.070808 4838.063965 114.037453 2191.253174 114.055046 1913.605835 114.091324 4985.50293 116.070755 10764.964844 116.985619 1471.193237 118.032196 2258.088623 118.086601 2396.147949 119.04895 1523.707397 120.081238 11551.073242 121.064789 2766.24707 123.043266 1260.285156 123.052673 1848.677856 123.081146 1362.5802 126.055168 2452.320557 126.0914 8044.233398 127.038963 9319.461914 128.070908 2482.859619 128.106781 1908.516479 129.102219 35929.898438 130.050003 6839.515625 130.06517 14622.803711 130.086441 12744.746094 130.106369 4916.345215 131.052155 2476.73999 131.069168 1608.527222 132.080811 14166.240234 132.102081 2642.814697 133.031982 5355.75 133.084869 2445.061279 133.101959 1301.630615 134.026978 162001.015625 135.031036 1985.952881 136.042862 11631.524414 136.076065 3002.856934 137.059921 2167.687012 138.090576 1569.718506 139.051559 5269.796875 139.086258 1274.991455 140.070297 1372.212769 140.107224 2158.994385 142.050293 1266.35144 142.086258 6345.763672 143.117813 1509.393188 144.080536 5167.893555 144.10199 2200.681885 145.049835 1870.425171 146.060837 4563.089355 146.096313 2976.870361 146.117447 5486.491211 147.076355 2168.331299 148.076492 1313.710205 148.111969 5416.74707 149.012253 7816.889648 150.057648 14172.157227 150.09079 2199.574463 151.074936 17746.439453 151.085098 1578.793457 152.069626 2068.5979 154.086258 10375.949219 156.076614 20068.308594 156.1026 1552.680542 157.061066 6061.785156 157.097595 6936.722168 157.134064 1644.260376 158.012161 1620.879028 158.081879 2156.875 158.117432 2554.324707 158.997742 1469.269775 159.078461 2113.230469 159.09169 40795.914062 160.042587 25846.429688 160.075974 2881.573242 160.095642 10668.987305 161.107697 1912.653931 163.027771 5774.933105 164.070343 1634.34082 164.107056 5740.408691 165.063309 7432.264648 166.084488 6740.776855 166.097641 1380.439209 170.059998 8220.15918 172.097031 16207.157227 173.128906 1864.491211 175.027664 1774.871948 175.121811 6912.333496 176.091644 2141.056396 177.006943 2536.016113 177.069046 2155.972168 177.101654 1423.868286 178.085907 2442.283936 178.999695 2043.303101 181.097641 1789.639404 182.081146 1782.906616 184.027435 1726.824951 186.112473 53386.769531 187.108337 2435.309326 188.036377 1774.181519 188.070816 5086.640625 189.042908 1998.64209 191.060104 1680.023071 191.076736 5884.824707 202.097443 2570.181152 202.953781 2156.920166 205.015762 2892.752686 205.065231 4153.584961 206.082596 1831.772949 207.112488 2801.560303 216.054718 1917.896606 217.092484 10869.238281 218.085068 5380.980957 219.033447 1394.154785 219.067429 1725.098633 223.074661 95176.28125 223.144257 1943.615112 224.078308 1485.598877 225.122421 1670.301392 226.143631 1881.601685 232.09552 1550.54187 232.964508 4978.773438 242.03392 10464.587891 243.036301 1935.022827 243.114212 2783.21875 243.994629 2001.307739 244.154419 9677.804688 248.027161 1680.943237 249.040543 9469.024414 250.974197 1881.489014 252.178787 5227.024414 253.154358 8413.480469 257.033783 2161.68457 259.105072 2223.828125 260.044617 8181.390137 261.026459 1916.196045 261.089783 2719.402344 261.118073 36562.851562 261.157837 1902.518677 262.005707 3073.122314 262.123474 4340.351562 262.159607 1944.949829 262.194 1442.87085 266.036621 24747.201172 271.108398 2172.37793 272.148499 12078.701172 278.969086 1942.973267 281.039001 1357.165771 283.0513 2261.342285 284.047394 26149.191406 285.076813 2070.338379 289.118134 27145.851562 289.151917 3209.327393 290.120575 6750.768066 290.157898 15132.047852 303.085083 1846.735962 306.092102 2374.903076 306.155151 11998.807617 306.182526 8060.770996 307.048096 5685.178711 307.088501 2846.232666 307.131409 76000.351562 307.165405 32522.238281 308.11615 7876.906738 308.158813 53550.785156 308.196411 7547.479492 END IONS BEGIN IONS TITLE=CCMSLIB00016340269 PEPMASS=307.177 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C9:4 (delta mass:132.0578) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=C=CC=CC=CC=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H22N4O3/c1-2-3-4-5-6-7-10-13(20)19-12(14(21)22)9-8-11-18-15(16)17/h2-7,10,12H,1,8-9,11H2,(H,19,20)(H,21,22)(H4,16,17,18) INCHIAUX=SLFSRBWKPOTNRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340269 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340269 SCANS=1864 52.999363 2096.543701 53.158306 2472.908203 53.957607 2196.574707 55.055313 16025.001953 56.050495 22284.4375 56.05275 2578.853027 57.034466 4509.881836 57.070824 3070.494141 58.06609 3663.207031 59.050003 3195.321533 60.045513 20629.521484 60.056576 60599.261719 61.0116 3740.952637 62.060951 19019.4375 67.055092 14946.71875 68.050552 4594.470703 69.034454 6440.273926 69.070724 34753.730469 70.029541 12322.15625 70.049347 6180.849609 70.066017 635636.5625 70.081001 11660.664062 71.050041 33744.476562 71.069412 14202.291016 72.045181 14768.634766 72.077614 5982.546875 72.08168 170969.578125 73.085022 3651.971924 74.00695 7357.388184 74.024498 15463.835938 74.028404 2488.368408 74.060898 25383.669922 74.072166 3143.633789 76.040161 12053.40625 79.055054 12622.001953 79.498352 2867.353027 81.03434 11907.557617 81.070526 21458.5625 82.065765 25331.650391 82.153259 2971.693848 83.050056 3736.505859 83.060936 4339.682129 83.086395 3529.588623 84.045242 54547.777344 84.058876 3912.267334 84.081566 528396.625 84.101273 5071.172852 85.029228 14203.334961 85.049126 3391.615967 85.065735 12777.214844 85.076897 2571.0625 85.085037 17170.380859 86.035957 3049.699951 86.060768 17862.810547 86.097191 256700.53125 87.044601 3801.879395 87.056007 4783.584961 87.100616 12869.132812 88.039978 41303.128906 88.076546 16590.822266 90.055809 7079.683105 91.054573 30304.023438 92.017548 3042.986816 93.07061 18049.792969 95.049797 11895.916992 95.061234 32926.824219 95.086288 20750.90625 96.045174 22093.876953 96.081566 14546.533203 97.02932 3908.671875 97.06546 17994.646484 97.076691 22840.244141 98.02433 4334.29248 98.060806 12566.459961 98.097366 13429.292969 99.044533 11543.120117 99.056 3121.755859 99.081444 13642.106445 100.076393 66738.921875 101.060455 14585.424805 101.108009 3124.811523 102.055466 19019.009766 103.039635 3425.626465 103.054886 6415.873535 104.053528 4687.027832 105.070534 145074.03125 105.077408 5924.504395 106.05024 5165.844727 107.049706 20044.869141 107.086136 14987.936523 108.056503 3747.860107 109.065269 20207.189453 109.10202 5035.120605 110.06076 5320.910156 110.07193 107663.8125 110.09716 5132.270508 111.044487 14557.483398 111.056137 3070.204834 111.081314 5001.783691 111.091957 2989.016602 112.021828 2868.242432 112.08754 270643.625 112.11261 5718.184082 113.071526 225408.96875 114.055946 34204.300781 114.066849 34366.722656 114.091949 205497.078125 114.103142 76924.617188 115.051926 3178.470215 115.087128 413344.375 115.118317 3733.210449 116.035454 6128.005371 116.071121 509464.90625 117.0746 15621.951172 118.032593 3417.728027 118.08683 22617.652344 119.085716 13672.337891 120.011826 14476.982422 120.081306 192984.890625 121.065231 5930.854004 121.084801 6254.900879 121.101807 5587.015625 122.027771 5907.67041 122.062675 3553.901611 122.071884 26514.257812 123.044807 6381.374023 123.079964 28246.855469 124.039574 3391.546143 124.076256 12124.472656 124.087341 7225.851074 125.060394 5666.625488 125.070641 4728.575195 125.096588 6653.733887 126.056313 3079.576416 126.091995 30818.035156 127.039749 7137.739258 127.075661 13473.453125 127.086029 3993.250488 127.112144 5061.237793 128.070969 37261.917969 128.107651 16030.833984 129.054932 4497.004395 129.102676 55101.054688 129.113144 9837.374023 129.139206 4562.622559 130.050644 26363.753906 130.065765 17257.269531 130.086777 117711.648438 130.097855 52183.375 131.049576 6448.083984 131.085724 5651.460938 132.066132 32642.689453 132.080978 15371.630859 132.102448 17105.802734 133.065079 37729.230469 133.1017 4203.181152 134.045486 5147.092773 135.092239 4442.181152 136.075943 26896.908203 136.086395 6255.124512 136.112228 38801.25 137.046204 13746.368164 137.06012 12134.241211 137.096588 13244.801758 138.066299 5079.972168 139.050552 22988.605469 139.097839 12540.194336 140.071732 4880.845703 140.082413 21979.832031 141.066132 13814.962891 141.091507 4259.335449 141.102417 15477.548828 142.087204 6065.875488 142.097763 60414.464844 144.08136 4269.531738 145.063293 3090.966553 146.060791 15640.616211 147.044556 17044.232422 147.080521 5125.303223 147.113068 26842.433594 148.060928 3622.31958 148.07608 3173.753418 148.113083 5486.879395 149.059692 6158.368164 149.08255 3052.339111 149.096664 13129.313477 150.09166 102690.46875 150.103119 6357.962402 151.07579 6804.591309 152.057175 28905.455078 152.069672 4631.164062 155.083542 3766.518066 155.107056 5519.45166 155.118744 5663.335449 156.077301 49140.675781 156.102905 5484.88623 157.109375 55435.1875 158.09288 919946.0625 159.076935 54223.863281 159.091614 11665.800781 159.114456 3284.806641 160.108505 381387.96875 161.096817 5584.097168 162.091019 3566.078369 163.075333 6853.097168 163.111145 3889.779053 164.070206 5790.061035 164.107635 24156.474609 165.055084 6516.412109 165.091064 5029.620117 166.061783 4643.053711 166.086807 39113.789062 166.122604 3711.660645 167.069977 4175.760742 167.093613 4032.120117 167.106384 5564.36084 169.097214 4897.009766 170.059708 4019.487305 171.077988 6449.060059 171.117126 5163.948242 172.09761 7174.191406 173.094681 3560.454102 173.129471 5044.49707 174.056015 10827.429688 175.119614 647907.0625 175.178253 5660.85498 176.122498 4262.902832 177.054733 4826.62207 177.103806 3790.51001 178.159348 57834.515625 181.085327 4784.606934 183.114899 4965.763184 184.075409 3522.869385 184.113312 3251.69458 185.10405 4289.848145 187.110062 5369.162109 188.071396 14038.354492 189.127518 7203.145996 190.049149 3133.893555 190.085571 4088.155273 193.12326 6313.600098 194.129684 4698.306641 197.128159 6136.937012 201.123795 72397.507812 201.139847 20026.517578 202.086853 28045.576172 202.123779 66785.171875 203.154541 15324.754883 204.139008 51196.167969 205.099167 5643.817383 210.149384 26651.267578 211.151962 15479.048828 212.127991 5439.86084 213.123672 15100.890625 217.122223 17054.697266 217.612991 3228.094482 219.113342 24410.703125 220.133179 15703.961914 222.157425 3130.446777 225.100601 2959.74292 226.119354 4012.495117 227.183624 3885.439209 228.160416 60229.195312 229.134705 63895.785156 229.164047 42140.800781 230.082199 4153.749023 233.642776 16443.582031 235.112961 4278.177246 235.133942 34141.125 235.169067 4498.494629 239.083817 3825.745117 243.113098 12722.80957 243.149399 4235.73584 244.099213 5158.452637 244.145508 47963.035156 244.190399 3444.983887 245.128128 25549.705078 246.112427 4776.919434 246.171692 68136.421875 247.145096 508045.84375 247.172897 65987.726562 248.128632 1057481.25 249.132141 24629.556641 250.071442 3853.690674 251.147324 3811.867432 252.16095 25651.880859 253.166031 47904.339844 254.162155 26472.048828 255.142517 4557.988281 261.124969 48669.1875 261.166595 4384.40332 262.155396 4128.573242 263.213257 12278.606445 265.117126 25645.351562 265.156555 27515.021484 265.192169 15484.051758 270.169861 23786.347656 270.195435 3792.482178 271.108734 4411.445312 271.175629 22736.611328 272.094086 15264.910156 272.139465 45201.234375 272.172211 20133.265625 273.123199 14805.106445 273.174866 4679.956543 274.186584 4678.222656 284.163055 4875.231934 288.176605 5612.978516 288.206573 24891.576172 289.120911 23997.443359 289.16568 94325.007812 290.103424 41809.730469 290.150757 916377.0 291.153625 15689.356445 292.115814 16527.470703 306.144409 12997.070312 306.194672 61343.5 307.175964 3930099.0 308.121338 2934.981445 308.180542 81627.390625 385.25827 36583.320312 466.277222 18701.404297 467.28241 3222.869141 571.712891 3588.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016340270 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C8:0 (delta mass:126.1044) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H25NO4/c1-2-3-4-5-6-7-16(20)18-15(17(21)22)12-13-8-10-14(19)11-9-13/h8-11,15,19H,2-7,12H2,1H3,(H,18,20)(H,21,22) INCHIAUX=CNDGPTOBKYTGSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340270 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340270 SCANS=1865 55.230122 12441.168945 57.070435 2404147.75 57.742062 14952.119141 60.287369 14001.428711 65.039124 19792.349609 67.054665 184767.21875 87.107735 14349.749023 91.054268 310994.625 91.059608 22803.587891 95.049347 81080.507812 96.823662 15695.449219 103.598251 15416.478516 105.536263 23360.808594 107.049156 34172.402344 109.101318 245028.015625 111.089478 19125.347656 119.049263 973669.3125 123.044113 1256347.875 124.970222 31635.84375 127.102188 31793.236328 127.111877 842843.6875 136.075867 15741414.0 137.059662 28837.560547 147.04422 1073369.25 148.734283 25551.5625 165.054871 9132638.0 182.081406 11229959.0 216.011215 32478.544922 228.04747 16874.478516 262.180542 266802.4375 290.18158 20393.724609 290.209442 78903.984375 308.004456 70260.765625 308.185608 110969.3125 308.219482 31678.255859 END IONS BEGIN IONS TITLE=CCMSLIB00016340271 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C8:0 (delta mass:126.1045) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H25NO4/c1-2-3-4-5-6-7-16(20)18-15(17(21)22)12-13-8-10-14(19)11-9-13/h8-11,15,19H,2-7,12H2,1H3,(H,18,20)(H,21,22) INCHIAUX=CNDGPTOBKYTGSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340271 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340271 SCANS=1866 78.321541 1241.82312 79.054848 18706.232422 81.034172 8688.983398 81.070511 41647.671875 82.073959 1789.767334 83.049744 18211.917969 83.086281 12976.250977 85.029083 5224.869629 85.065376 21534.009766 87.044823 2011.264648 91.054741 32281.886719 93.070412 37227.140625 94.07386 1695.594727 95.04966 33626.097656 95.086029 42965.53125 96.089409 1966.841187 97.065231 17891.990234 97.101616 12337.791016 99.044548 119761.039062 99.080841 34122.609375 100.047958 6211.352051 101.060257 6223.043457 101.461113 1475.171265 103.054192 1599.002441 105.034157 1641.657715 105.070229 25709.685547 107.049316 12314.023438 107.085968 48153.742188 108.052216 1735.952637 108.089043 2670.727783 109.028885 6935.617188 109.065102 40130.527344 109.101532 47203.316406 110.068604 1879.318115 110.104881 2206.304932 111.044235 10881.1875 111.080742 24956.875 111.116989 1523.274658 113.059952 10092.30957 113.096725 2745.105957 117.070023 6816.712891 119.049446 54739.019531 119.085678 35804.789062 120.052116 3907.292969 120.089478 1525.782104 121.065071 19764.685547 121.101456 29736.585938 122.105034 1598.067871 123.044289 75040.929688 123.080681 49474.113281 123.116852 18468.931641 124.047523 5212.476562 124.084114 2836.526611 125.059914 18094.509766 125.096268 31631.517578 126.10022 1662.333496 127.075569 17180.296875 127.111923 57550.40625 128.115005 3182.814209 129.069977 2390.074951 129.091858 1388.831299 129.814941 1199.80957 131.050339 1357.207397 131.085815 16306.514648 132.08902 1520.712036 133.065186 6608.362305 133.101318 29146.744141 135.044037 1511.590576 135.080658 29353.013672 135.116928 21245.859375 136.07579 785101.1875 137.059875 12089.577148 137.079468 85982.84375 137.095505 27583.310547 137.132721 6001.75 138.081863 1819.316772 138.100128 1527.03772 139.075104 12641.78125 139.112152 11114.557617 140.107086 1894.341553 141.090546 9575.103516 143.070465 7330.65625 143.085556 6917.426758 143.106415 5775.514648 145.064941 1216.980713 145.101288 24296.353516 147.044037 48023.941406 147.080551 18084.541016 147.116653 21629.025391 148.047394 5745.666992 148.075668 7022.088867 148.120773 2301.47876 149.059799 25241.539062 149.096008 27134.21875 149.132339 13668.367188 150.063446 2089.181641 151.075409 17157.771484 151.111664 23514.683594 152.056107 1276.848145 153.055313 1276.266724 153.090973 21397.613281 153.127426 2577.514648 155.070877 1630.987549 155.106598 12084.663086 157.085434 1581.797729 157.101135 9257.171875 159.080658 8019.796387 159.116653 13406.543945 160.120209 1436.200073 161.059372 1508.196533 161.096008 18337.179688 161.13237 8068.192383 163.075455 9446.349609 163.111694 28414.671875 163.148071 3073.884521 165.054688 473209.625 165.091141 22639.083984 165.127289 8567.632812 166.05809 55842.929688 167.033737 7719.705078 167.059219 1584.602295 167.106247 11759.576172 169.086105 2126.971191 169.099976 1429.68042 169.122955 1770.14624 171.079498 1763.715088 171.102737 3596.484375 171.116745 13102.829102 173.095886 6897.401367 173.118622 2311.379883 173.13266 8207.112305 175.075638 33912.691406 175.111435 18072.886719 175.148285 6746.406738 176.080078 1815.924561 177.054657 2753.448242 177.091141 7511.757812 177.127045 8980.9375 179.033707 5787.950195 179.070038 6294.140625 179.106613 17570.314453 179.14299 2009.017822 181.086319 5413.043945 181.122864 10486.422852 182.081253 620942.5 183.029297 10064.361328 183.084854 79704.875 183.101196 6191.664062 183.116135 2275.941406 184.088089 2129.739014 185.132568 6939.826172 187.11203 11503.582031 187.148102 2977.544434 189.091003 5072.412109 189.111832 6221.866699 189.127609 12551.724609 189.163132 1843.294189 191.106781 7338.189941 191.143311 6771.185059 193.085983 7831.348633 193.122559 17856.242188 193.159592 2013.590576 195.100754 2031.556885 195.119827 1585.661133 195.138138 6239.404297 199.111923 3017.93457 199.148117 5649.190918 201.12706 2022.631226 201.163895 1730.422852 203.069931 2325.847168 203.106003 9640.292969 203.142807 6019.625977 205.122406 18495.433594 205.15976 1668.728516 207.101746 6797.195801 207.138367 9497.983398 209.117599 9094.407227 209.153748 7750.832031 210.148682 10729.523438 213.127563 4904.222656 213.163696 5514.692383 215.142914 6336.386719 217.12236 2237.776611 217.159607 2156.080811 219.1371 1649.020386 221.081299 19177.373047 221.115784 10501.357422 221.154037 2495.133789 222.120575 2197.085205 223.060135 6084.60791 223.097549 2001.309204 223.133072 8410.53418 227.142395 2101.321045 229.158951 1713.634277 231.13829 8974.861328 231.174942 2786.310059 233.11821 1675.058228 233.153351 10406.060547 234.157715 1608.338867 235.05777 1766.310425 235.096817 1425.406982 235.132996 7018.981934 235.169418 1679.763672 239.091278 13721.047852 241.069824 10289.504883 245.116058 1491.709106 245.154083 5823.730957 245.189148 11167.90625 247.13269 1956.386597 247.169067 3248.98291 248.164551 31767.152344 249.147095 5366.751465 249.167847 2888.582275 255.137543 1482.385986 255.174072 8334.178711 262.154053 2576.598145 262.17984 22965.3125 263.081543 2513.480713 263.126434 2545.504639 263.161041 1834.723877 265.144501 3063.321289 266.175323 6982.098145 271.16864 2855.250488 272.135956 1741.160645 272.170776 1995.543457 273.148865 10120.166992 273.184631 41626.976562 274.188995 5718.322754 277.085999 5888.234863 281.117126 2173.705078 289.144318 6102.955078 289.179474 15677.075195 290.145599 4040.095215 290.179718 8487.890625 291.124725 2998.168945 291.158569 26372.236328 291.19519 92801.570312 292.164917 1593.726318 292.197968 11080.540039 307.152588 8034.516113 307.188904 20668.021484 308.15332 7693.601562 308.187622 24193.195312 309.132019 7773.623535 309.167542 23633.371094 309.204529 39572.800781 309.253326 5603.947754 310.171478 3309.31665 310.206543 8473.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016340272 PEPMASS=308.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C8:0 (delta mass:126.1055) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H25NO4/c1-2-3-4-5-6-7-16(20)18-15(17(21)22)12-13-8-10-14(19)11-9-13/h8-11,15,19H,2-7,12H2,1H3,(H,18,20)(H,21,22) INCHIAUX=CNDGPTOBKYTGSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340272 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340272 SCANS=1867 91.053558 127.0 109.101433 87.0 119.05011 782.0 123.043861 1076.0 131.000854 117.0 136.076355 5551.0 137.07901 429.0 147.044128 770.0 165.054672 2947.0 166.058167 256.0 182.081085 887.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340273 PEPMASS=308.189 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Taurine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C14H29NO4S/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19/h2-13H2,1H3,(H,15,16)(H,17,18,19) INCHIAUX=KCFRUUYAXCDZNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340273 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340273 SCANS=1868 79.054916 7610.905762 80.964676 2874.088379 81.07048 100368.34375 83.086136 79033.1875 85.065369 6944.468262 85.101784 126217.0625 89.376999 2045.666016 91.054482 2361.785889 92.058075 2002.6521 93.070236 11052.879883 95.049767 1791.153198 95.086044 292058.9375 97.101692 34359.65625 99.044418 15602.045898 99.081131 3623.962891 99.117035 2810.915283 100.047844 4204.693359 105.070328 5674.083008 107.085602 9434.234375 108.011765 179494.5625 108.995552 2475.162598 109.065483 4538.617188 109.101547 183973.78125 111.044968 2454.43457 111.081123 9310.191406 119.085907 7854.641602 120.08902 2338.468506 121.101555 5156.858887 123.080315 2549.555664 123.11702 37310.882812 126.022133 3317995.0 132.089203 2209.914062 133.101654 5270.229004 134.10495 2641.320068 135.080765 5151.446777 135.117142 2828.463135 138.062943 2087.880371 144.984924 2628.825439 145.101685 5079.631836 147.116821 5066.285645 149.096481 2325.046143 151.07608 3122.255615 157.10083 3101.170166 159.08046 3564.644043 159.116852 6960.830566 160.120239 3728.241699 161.096436 4481.285156 165.163818 13871.504883 169.086517 2791.566406 171.116852 4876.686035 173.096085 5395.30127 173.131775 4406.047363 175.111603 4179.436035 177.090805 2804.524414 183.174484 92505.09375 185.13208 3527.168701 187.111923 4325.316406 189.091187 3139.752197 189.128372 4754.591797 191.107285 2819.762207 199.148697 5231.613281 201.163559 4400.777344 203.143845 2621.382812 209.13382 2339.685547 213.125748 3542.965332 215.143066 2660.486572 216.180496 2025.208862 217.122726 4318.175293 227.142349 5766.13623 231.137863 8797.853516 245.11647 3235.135742 245.153717 16587.570312 248.171219 2528.395752 255.137604 7870.299805 262.149292 2542.455811 262.185822 3285.648926 263.164856 4334.966797 272.130615 2004.839844 272.171783 3669.33374 272.237152 5194.168457 273.148315 16593.857422 273.184082 6987.658203 290.147888 2505.637207 290.180786 9431.136719 290.211487 3411.944092 291.127625 3062.860107 291.1586 22058.167969 291.19397 5971.72998 308.151917 4485.56543 308.189453 40119.945312 308.257935 6673.368652 END IONS BEGIN IONS TITLE=CCMSLIB00016340274 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C10:1 (delta mass:152.1191) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H25N3O3/c1-2-3-4-5-6-7-8-9-15(20)19-14(16(21)22)10-13-11-17-12-18-13/h8-9,11-12,14H,2-7,10H2,1H3,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=QKQVEENHSWRXBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340274 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340274 SCANS=1869 55.054695 2473.513916 57.034035 1556.986328 59.04966 2310.212646 62.030598 1070.232422 67.054642 1810.203857 69.033783 2607.434326 69.070251 27723.107422 69.07373 1942.789917 70.065414 12856.423828 71.04953 13525.600586 72.081207 2393.114746 79.054565 2043.782959 81.033875 1262.529175 81.070099 15280.682617 82.052673 1095.639038 82.065392 1408.623047 83.049309 6659.841309 83.060585 2790.181641 83.085655 2148.365967 84.080963 2638.083252 84.674637 1167.166504 85.028595 2001.646729 85.064751 11814.211914 86.096527 2825.074219 89.059929 1736.379883 92.313286 1334.153076 93.045448 1828.393066 93.07019 9932.339844 95.049194 5269.828613 95.060341 14565.543945 95.085548 12131.608398 97.064865 5711.366211 99.0438 13537.358398 99.080544 2872.588135 101.059822 1773.027954 105.069443 1738.60791 107.085617 10746.75293 109.064705 7441.07373 109.101257 12585.112305 110.07132 157868.109375 111.055405 1477.240234 111.074425 1751.07312 111.08091 2115.871094 112.040016 1316.583496 112.075798 1270.268066 112.08696 15151.392578 114.054787 1305.272827 114.091942 1536.732422 116.070107 2352.453369 119.085823 5447.414062 120.080589 2922.929443 120.688545 1059.983643 121.06488 1355.500732 121.101318 4639.464844 123.04377 2046.433105 123.080475 13077.935547 125.05938 4526.875977 125.096039 11910.785156 127.03846 1342.256104 127.075912 1646.431641 127.111961 6919.96875 130.086304 1379.181396 131.085129 2047.374878 133.100906 7221.902344 135.080505 5760.371582 135.116989 5409.567383 137.059631 5035.192383 137.071075 4569.455566 137.096512 1812.085815 138.091476 1397.238037 139.038712 1755.850708 139.112198 1366.446289 140.107239 2046.940186 141.101349 1347.679688 147.079468 1313.867676 148.075302 1786.642212 149.096436 4583.793945 151.038788 1515.364624 151.112259 10614.107422 153.054901 1976.332764 153.091156 2603.25415 156.076843 108496.476562 157.082336 1158.563965 160.075653 1425.489624 161.096466 1901.635498 162.012161 1573.381836 163.851089 1359.76062 165.091064 4588.508789 167.069748 1778.721436 173.132446 6673.896484 174.091827 1685.075562 177.065567 2106.415039 179.105316 2058.676514 179.118469 5570.466309 181.05011 2830.974121 181.086472 1302.369019 183.100662 4232.183594 185.080627 7523.638184 191.142853 9799.374023 209.153656 41549.023438 209.383469 1317.985962 211.106918 1427.394043 227.164261 25182.757812 229.099075 1398.076416 230.118713 1557.795654 232.15506 4928.527344 233.013351 6773.765137 237.112427 1370.995361 239.061096 1366.609375 255.121552 1795.175537 257.071991 1651.858643 261.007812 10331.27832 262.191498 45959.171875 262.218201 2521.262939 263.195831 1922.322144 264.206512 1636.598145 267.121338 2517.109619 272.165649 1910.633301 273.133087 2730.666748 290.176117 6807.710449 291.125336 1418.68689 291.168579 2917.672119 307.110931 22388.353516 307.167603 12044.530273 307.196533 2300.546387 308.123718 11806.449219 308.154205 9790.362305 308.196075 311458.875 309.012787 2150.634521 309.095551 5055.789551 309.131378 53326.007812 309.17981 11244.567383 309.202393 7355.380371 END IONS BEGIN IONS TITLE=CCMSLIB00016340275 PEPMASS=309.204 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C10:3 (delta mass:148.0963) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC=CC=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C20H24N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h4-13,16,22H,2-3,14-15H2,1H3,(H,21,23) INCHIAUX=XHFPWYLKFSKDTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340275 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340275 SCANS=1870 79.054977 54306.863281 81.034271 11985.451172 81.070541 104432.28125 83.023529 6161.643555 83.050018 16421.033203 83.086174 36155.980469 84.081429 10843.603516 85.0289 4461.311035 85.06543 22831.28125 85.517502 2450.380615 86.097099 5684.049805 87.044975 3465.961914 88.112801 17810.273438 89.116203 8219.5625 91.054855 44369.804688 93.07048 72786.546875 95.049614 35713.957031 95.086105 65884.226562 97.065315 26775.009766 97.101845 32977.800781 99.044319 3007.269287 99.081001 61354.773438 101.060234 3501.607422 103.054657 4004.506104 105.070358 44214.703125 107.049614 168638.0625 107.085983 63599.800781 108.705376 2755.826416 109.065208 50329.085938 109.101608 44894.980469 109.108597 4628.449707 111.044601 12583.161133 111.081055 29051.25 111.117516 4839.482422 113.060059 10538.075195 113.096443 4665.775879 115.054543 5759.822754 117.070145 37768.3125 119.085846 50862.351562 120.08123 5945.935059 121.065407 25386.189453 121.101562 68825.40625 123.044449 11759.37793 123.08062 45582.042969 123.116951 15638.128906 125.060349 9246.708984 125.096336 53718.191406 127.075478 6692.530762 129.070496 15490.067383 131.085739 54989.65625 131.210327 4734.906738 131.914459 2736.365234 132.081497 6484.759766 133.065613 15352.31543 133.074005 3380.944336 133.10141 55546.175781 135.080673 37213.886719 135.090393 4450.224609 135.117294 25841.189453 137.045898 3900.192383 137.060059 6634.053711 137.096268 34104.464844 137.132431 5771.374023 139.07547 9778.600586 139.112244 25084.207031 140.115189 9839.333984 141.091309 10056.645508 141.127823 5538.052246 143.072876 8081.893066 143.085541 14282.56543 144.080994 1858459.0 145.064545 4764.192383 145.101379 38382.035156 147.080444 22500.6875 147.116989 37740.265625 149.059845 9959.304688 149.096313 40987.441406 149.132751 13700.706055 150.090744 3961.060303 151.075592 13662.806641 151.111908 66125.890625 153.091354 29998.902344 153.127426 5266.892578 155.085495 5609.350586 155.106735 5218.165527 157.089249 4424.421875 157.101288 28828.945312 159.080643 9469.250977 159.116653 21516.306641 161.095917 24885.001953 161.107544 131501.921875 161.132019 21414.460938 163.075867 6914.515625 163.111816 31933.251953 163.149155 3756.060791 165.055878 4190.732422 165.09137 32437.341797 165.12738 14799.509766 166.086502 23035.847656 167.07106 4913.811035 167.106705 10842.119141 169.101624 7931.407715 169.122589 5086.219238 171.101486 11443.040039 171.117233 27439.869141 173.096039 10086.754883 173.132004 8086.876465 175.075943 9896.491211 175.111923 49417.628906 175.148315 12285.374023 177.090927 26256.050781 177.127563 18681.972656 179.070236 4217.673828 179.106476 24072.765625 179.1436 14447.979492 180.081512 7845.498047 181.085953 3619.615967 181.101639 11497.956055 181.121948 6798.604004 183.117126 8714.308594 185.096436 8018.899902 185.118088 3710.366699 185.132187 15903.479492 186.091415 42157.183594 187.112061 6874.90918 187.148239 4657.636719 189.091919 6849.223145 189.11235 16594.396484 189.127563 23043.791016 189.164337 3762.015869 191.107224 5822.755859 191.144257 7025.151855 192.103043 8035.069824 192.138397 4373.894043 193.122543 137290.15625 194.152664 4097.971191 195.101959 4879.806152 195.11734 5882.939453 195.138321 4975.431641 199.111938 14936.082031 199.148346 8400.821289 201.126953 5134.38916 201.163986 5079.408203 203.109299 14323.21875 203.126968 6942.552734 203.143616 8525.207031 203.178497 6426.901367 205.122437 5274.429688 207.092285 11355.306641 207.137375 25012.517578 208.099304 13581.625977 209.116592 3391.200928 209.13353 6305.628418 211.133286 10001.495117 213.128098 5976.93457 213.164017 13849.797852 217.121994 8748.267578 217.159744 8137.692871 217.194687 8281.475586 218.191711 3829.331299 219.138535 4153.350586 221.116913 3738.208008 221.152481 5976.382324 223.133286 6111.402832 227.143265 6873.411133 227.179443 28017.644531 231.13736 10161.035156 231.175354 17521.732422 237.164139 10257.519531 239.175781 4901.085449 245.153259 13506.365234 245.189606 57417.101562 249.148483 10257.895508 249.184982 12705.646484 251.117142 34754.0625 252.12587 14396.542969 255.174652 45237.355469 259.206879 4736.371582 263.081421 7596.674316 263.167572 11409.786133 263.200409 32292.162109 265.141998 6503.601562 265.170135 116453.523438 273.151215 7037.302734 273.184906 146607.953125 277.217133 25355.4375 281.220093 4939.621094 291.163849 11410.336914 291.194916 292093.4375 292.13382 32231.683594 309.16333 121993.273438 309.196381 2165414.5 309.248932 219922.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016340276 PEPMASS=309.29 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C15:2 (delta mass:220.1826) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC=CC=CC(=O)NCCCCN INCHI=InChI=1S/C19H36N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(22)21-18-15-14-17-20/h11-13,16H,2-10,14-15,17-18,20H2,1H3,(H,21,22) INCHIAUX=MZLYUEIHUAAUHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340276 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340276 SCANS=1871 50.105827 17090.525391 60.056057 41465.453125 63.146873 15189.305664 67.329521 15407.717773 69.238968 17131.320312 70.065392 114989.140625 70.276741 15867.860352 72.080971 5703472.5 81.070328 21373.539062 84.080788 2603768.75 89.10733 55218.296875 93.069649 39102.953125 94.028595 331011.8125 94.034065 26587.505859 95.031898 24269.613281 95.085579 70062.585938 96.055504 193126.265625 97.052994 25503.574219 97.058861 62758.957031 97.076019 50646.785156 100.050529 80071.476562 101.107262 468294.71875 105.06987 55819.683594 107.085617 47116.542969 108.291977 18365.808594 109.101295 52297.582031 110.071136 33487.0 111.091324 36242.441406 114.102348 399083.75 115.040962 17908.914062 119.085648 75579.585938 121.063309 61660.300781 121.101112 37911.648438 122.071312 206610.5625 123.116661 21200.384766 133.101074 70380.4375 135.116638 32975.949219 139.09729 25938.294922 147.116837 172113.6875 149.133209 22389.654297 161.131897 43366.285156 171.938736 61316.214844 175.075424 42333.207031 185.09819 29141.109375 196.144272 160726.34375 199.09758 31502.902344 203.180099 95268.59375 208.143738 53910.414062 221.139389 250939.53125 229.120056 35470.179688 236.17511 115477.742188 238.165924 37628.449219 241.11969 21076.087891 249.848022 30489.056641 250.191055 1162343.375 267.217987 57524.441406 269.421265 34745.21875 275.186768 85377.914062 278.198608 25198.453125 292.213165 1497612.0 292.263611 743536.375 309.016846 53735.066406 309.239807 1130086.25 309.290253 4594250.5 END IONS BEGIN IONS TITLE=CCMSLIB00016340277 PEPMASS=310.168 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C11:3 (delta mass:162.108) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCC=CC=CC=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C16H23NO5/c1-2-3-4-5-6-7-8-9-10-14(18)17-13(16(21)22)11-12-15(19)20/h5-10,13H,2-4,11-12H2,1H3,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=BEPCAUOCAMGKJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340277 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340277 SCANS=1872 56.04987 210788.9375 58.065311 18816.257812 59.176144 8336.136719 60.044678 50455.726562 65.820244 8274.766602 69.070015 21208.111328 70.065201 57681.128906 71.238075 9757.201172 72.08075 72712.984375 74.005829 12097.069336 74.060104 651933.5 84.044456 1211908.625 84.080826 319896.6875 84.47464 9655.424805 85.028419 76003.023438 85.047867 50201.992188 85.084602 10109.064453 86.096451 609042.6875 87.099571 22492.955078 101.031898 10012.616211 102.054962 1001139.0 103.058388 37043.496094 104.052948 131136.640625 105.056221 65705.851562 106.048775 102868.351562 110.071472 46615.40625 112.039169 22851.283203 120.011238 17202.246094 120.080841 65702.398438 122.027031 18856.9375 129.102264 663159.1875 129.111893 25209.527344 130.049927 1329045.75 130.086273 12368.674805 131.053452 61655.628906 136.075623 80183.367188 139.086517 44038.003906 140.10701 55354.710938 141.10199 13365.22168 146.063126 21838.177734 147.066925 41710.296875 147.112549 15504.484375 148.060364 768257.5625 149.063309 18434.197266 152.107101 41664.027344 156.077072 96811.875 159.076874 21279.095703 163.115311 152617.5625 163.617264 21371.611328 167.117844 190353.125 170.044708 24582.357422 172.119339 12497.121094 177.087463 140301.03125 178.090118 57749.394531 179.090958 16379.0 182.080521 43686.515625 185.128723 142501.28125 187.072128 21752.078125 187.144058 45310.742188 191.085327 52841.089844 192.087982 60068.910156 193.080261 44933.757812 195.112762 41976.023438 196.060135 17807.611328 197.16478 46298.535156 204.633743 78265.507812 207.149338 41403.257812 212.139908 10842.716797 213.086777 19962.248047 213.639496 51805.117188 215.139618 35882.640625 218.631714 61698.726562 220.082962 12033.277344 221.07579 39628.1875 222.123932 188929.171875 224.17569 47892.4375 227.142899 13118.773438 227.637054 49536.175781 231.097885 55699.960938 240.134201 524663.9375 241.136963 57256.535156 247.107758 41303.078125 249.109268 84948.375 252.170105 15772.832031 257.160614 18203.84375 258.144104 42761.375 260.649658 10208.496094 265.129883 14647.535156 270.18158 71627.742188 278.151428 22557.457031 283.656403 15790.65625 296.159851 67483.226562 297.155975 14235.238281 306.144318 16634.054688 307.211487 15063.329102 310.173767 58505.820312 313.1875 59926.320312 323.171173 223651.125 324.176727 16390.9375 325.2229 80980.59375 335.207397 433334.8125 336.212341 82827.007812 341.181671 164432.34375 342.183258 20196.5 343.234039 16302.300781 353.218109 296300.5625 354.221649 48699.945312 359.196564 11899.672852 371.226807 44246.949219 379.589691 12018.235352 426.27063 42734.292969 436.255219 50827.625 454.266052 23032.613281 END IONS BEGIN IONS TITLE=CCMSLIB00016340278 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C10:0 (delta mass:154.1352) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H27N3O3/c1-2-3-4-5-6-7-8-9-15(20)19-14(16(21)22)10-13-11-17-12-18-13/h11-12,14H,2-10H2,1H3,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=BKVABDKAKQZLJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340278 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340278 SCANS=1873 83.058212 103.0 87.044678 249.0 91.054146 270.0 98.060417 673.0 103.054825 378.0 110.071297 3819.0 111.074707 196.0 115.037987 801.0 118.063965 163.0 120.079819 2979.0 121.082199 314.0 130.990631 87.0 131.050369 96.0 133.07077 108.0 135.0802 238.0 143.070328 143.0 144.065399 1204.0 144.101654 168.0 146.05986 448.0 147.067261 100.0 149.014099 133.0 149.059021 106.0 156.076157 2121.0 157.07196 167.0 167.020874 96.0 170.093521 101.0 171.081116 82.0 177.095428 88.0 188.107178 191.0 194.118042 170.0 198.091156 149.0 216.101242 2222.0 217.105881 281.0 263.078613 163.0 310.209167 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340279 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C10:0 (delta mass:154.1353) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H27N3O3/c1-2-3-4-5-6-7-8-9-15(20)19-14(16(21)22)10-13-11-17-12-18-13/h11-12,14H,2-10H2,1H3,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=BKVABDKAKQZLJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340279 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340279 SCANS=1874 52.833752 870.791077 57.07045 1390.846436 58.798153 886.849915 67.054649 1547.12561 68.049873 4742.537598 70.065536 6289.804199 71.085991 2783.833984 72.081108 1357.13623 77.268547 996.632568 78.034439 1002.173218 79.081268 1017.110657 81.069984 2352.701172 83.060722 2749.344238 85.101524 1477.97644 86.096634 4971.623535 91.23391 1057.699463 92.049774 2525.058594 95.060524 8361.505859 95.085831 2218.999756 108.044495 27095.486328 110.071358 312854.28125 111.074707 7263.807129 120.080704 1129.956299 133.101273 1083.785645 138.066422 1235.923584 147.864426 1344.116333 154.061523 1194.811279 155.068939 4235.72168 156.011475 52160.523438 156.076935 297011.875 157.080215 5741.354492 183.493866 1128.094238 215.566162 1392.984253 218.023041 9381.263672 230.081818 1511.354736 242.896088 1198.154053 245.103271 19622.001953 261.60553 1294.588989 264.207214 22598.835938 275.201233 2491.968262 291.156006 1627.003784 292.200867 9189.00293 310.211792 67188.648438 311.080475 92013.125 311.216797 6787.408203 END IONS BEGIN IONS TITLE=CCMSLIB00016340280 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C10:0 (delta mass:154.1356) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H27N3O3/c1-2-3-4-5-6-7-8-9-15(20)19-14(16(21)22)10-13-11-17-12-18-13/h11-12,14H,2-10H2,1H3,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=BKVABDKAKQZLJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340280 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340280 SCANS=1875 79.054672 15756.265625 81.034027 20262.175781 81.045921 1448.555542 81.070374 53648.035156 82.037384 2122.942383 82.053101 2164.755859 82.073555 1870.444214 83.012955 2190.53125 83.049637 85640.828125 83.060738 15896.503906 83.086113 14430.863281 84.053169 5087.519043 85.028893 600242.625 85.065254 46665.617188 85.101593 6662.656738 86.032135 28947.373047 86.068626 2287.282715 87.033386 1433.522217 87.044449 14489.5 87.08094 5926.029297 89.060036 2306.836914 90.097862 1563.26709 90.722816 1385.007324 91.039345 39192.164062 91.054649 15850.543945 92.049164 1525.667358 93.044807 12108.509766 93.070206 61838.699219 94.073425 2040.149414 95.049583 31255.148438 95.060585 30998.039062 95.085876 68746.1875 96.053284 1776.521606 96.064171 2262.854248 96.08918 6332.706543 97.028748 133658.484375 97.065071 37999.609375 97.101341 10907.370117 98.032051 7074.249023 98.975639 2438.736084 99.044388 127000.289062 99.080765 58966.375 100.047836 10851.697266 101.023582 2714.234131 101.06002 14009.491211 102.239944 1365.221924 103.039177 2481.049072 105.07016 56178.484375 106.073341 3189.836914 107.049385 8938.979492 107.085777 109904.921875 108.089203 10350.260742 109.028656 44628.542969 109.065048 53750.832031 109.093689 1478.73645 109.10141 74395.828125 110.071503 931749.25 110.104774 7100.668457 111.044563 8593.483398 111.068329 6070.691406 111.074738 46657.160156 111.080795 34287.617188 112.087212 3334.543945 113.06002 11867.007812 113.096298 21643.5 115.038895 3126.285645 115.075745 1931.336914 117.069923 6367.51416 119.017708 2105.789307 119.085587 60835.476562 120.089073 3255.477295 121.039604 2264.974121 121.064842 20960.976562 121.09288 2745.706543 121.101265 49153.378906 122.104843 5576.249023 123.043709 6569.407715 123.080467 99986.101562 123.116493 13790.134766 124.083954 8684.330078 124.120186 1706.880005 125.059753 25976.876953 125.096115 406098.3125 126.099548 23325.277344 126.514618 1608.532349 127.038963 193253.359375 127.075218 53663.222656 127.11171 98752.546875 128.042267 16567.203125 128.078781 3335.812256 128.115295 6259.947266 129.054688 2712.857422 129.069672 2562.494629 129.090759 2408.361572 131.018036 1903.417236 131.085464 25242.277344 132.088593 1872.154907 133.06456 3296.126953 133.085663 1928.362061 133.101074 58141.804688 134.104584 7682.621582 135.080307 49009.027344 135.116959 29671.84375 136.083511 6229.387207 136.120087 2910.09668 137.059753 10495.363281 137.096085 39763.480469 137.131943 3025.123535 138.06604 6598.944824 138.099594 2851.303467 139.050568 1764.223755 139.075684 20773.552734 139.111481 12296.432617 140.078812 1592.600464 141.090851 25947.238281 141.127625 2026.928589 143.017593 1857.099731 143.069702 2326.417725 143.085266 7272.640137 143.106308 19012.158203 145.049377 293496.90625 145.100815 37033.398438 146.023331 6122.994629 146.052795 19263.947266 146.103806 3286.26123 147.043396 1761.056641 147.080292 16005.592773 147.116547 44100.246094 148.084702 2266.22583 148.120255 5747.856934 149.059448 1943.716797 149.095978 69208.421875 149.132065 13715.099609 150.099472 14324.835938 151.075623 17774.167969 151.111664 52432.628906 152.022934 5641.322754 152.07933 2036.557617 152.115036 2643.101318 153.090912 36411.035156 153.127274 7411.844238 154.094345 3376.530029 155.069977 2244.754639 155.086472 2710.218994 155.10643 93276.28125 155.142914 5681.005371 156.076614 762304.0 157.08046 58998.476562 157.099701 17349.675781 158.10527 1473.760986 158.996124 7027.506836 159.080246 7747.645508 159.116333 31708.507812 160.120285 2856.113037 161.028015 8272.792969 161.095886 16589.896484 161.131668 13075.635742 162.07579 3474.148438 163.060333 38348.03125 163.07486 7860.173828 163.111542 43792.453125 163.148087 2938.151611 164.062988 1818.495361 164.115067 9258.421875 165.090775 25095.167969 165.127167 51841.890625 166.094345 2806.83252 166.129669 2257.44165 167.07019 2796.672363 167.106735 18287.296875 169.085876 5503.04834 169.100632 7629.495117 169.121918 57657.046875 170.125519 2580.544189 170.996399 3369.637451 171.116577 31052.279297 172.119263 2295.029297 172.9841 1933.460938 173.095474 7978.609375 173.131973 17510.255859 175.111557 17852.03125 175.147827 47694.117188 176.115555 1583.396851 176.151276 6313.027832 177.007019 2198.925537 177.090744 6968.529785 177.127182 18870.109375 177.164429 2374.032471 178.129913 2674.499512 179.070236 2038.908203 179.106339 14006.15918 180.08638 13568.063477 180.110733 1869.606323 181.085922 6325.631348 181.122192 50931.628906 182.033524 7283.837402 182.124954 3017.104736 183.06575 2616.240967 183.101517 14728.668945 183.117386 8343.93457 183.137482 12128.976562 184.085632 3067.206299 184.105438 1477.966797 185.13269 7653.849121 187.111877 17104.064453 187.148148 11634.010742 188.114426 3490.72998 189.00676 2361.442383 189.092117 4956.154297 189.110779 3607.198486 189.127167 65817.390625 189.163467 3352.939941 190.130768 9654.868164 191.038895 2642.114014 191.106262 7464.277832 191.142975 13556.272461 193.085724 1878.361084 193.122482 20799.601562 193.13974 2410.795654 193.158493 74252.46875 194.125854 2460.484131 194.161926 7903.640137 195.102112 2834.079346 195.137787 6224.015625 197.116211 1920.739258 197.132538 8441.25293 199.111588 1970.217407 199.131744 2118.351074 199.147141 11867.730469 200.15036 1888.046631 201.007095 1772.594727 201.126907 9690.749023 203.107895 4792.658691 203.142853 8649.538086 205.12233 20333.958984 205.157593 6652.269531 206.125443 7961.827637 207.100632 8212.319336 207.137939 26764.117188 208.084702 2423.564453 208.140991 2652.354492 209.079437 1718.654175 209.116974 7156.402832 209.152664 13405.856445 211.131424 2903.961426 211.149277 3439.666992 211.168884 44061.296875 212.172775 3219.922852 213.127594 2581.134033 213.163528 5517.994141 215.141983 13600.463867 215.178696 10878.287109 217.122299 5564.112793 217.158585 19076.275391 218.161224 1827.613281 219.01738 2184.943848 219.100708 1775.66748 219.137329 6877.983887 221.080383 10027.637695 221.153961 2038.58667 223.096069 1780.807373 223.132507 9720.976562 224.134995 5511.410645 225.111374 7285.46875 226.096222 3520.380371 229.15834 6403.516602 229.194107 2027.846924 231.137238 3100.638184 231.172729 2890.131348 233.152771 12923.361328 233.190109 6435.149414 235.132614 6577.214355 235.168961 7476.635742 237.028168 1817.072266 238.095734 2656.228516 239.178894 8791.866211 247.101318 14711.072266 247.132523 2415.034912 247.168121 8446.654297 249.147873 3036.644043 249.185364 2562.704346 251.12767 2969.621582 255.173813 3289.67041 257.15332 12613.910156 257.189636 28644.234375 258.193695 5463.166016 259.132416 1906.299194 259.169037 1614.458374 263.163879 1598.098755 264.206543 83029.5 265.209106 14178.803711 267.15744 1976.94043 269.046051 1929.791138 273.156219 2340.333252 273.183899 17335.484375 274.188141 9931.678711 275.130341 5051.32959 275.163849 23325.886719 275.19986 76805.125 276.165619 2960.214355 276.203308 12727.016602 277.143341 10950.870117 285.561127 1613.653564 287.055115 2364.815674 291.160309 2696.959717 291.194031 20371.494141 292.163696 2325.953125 292.199799 42875.046875 293.139038 6577.663086 293.174133 20813.039062 293.209778 70160.65625 294.173279 6026.568359 294.210754 9610.168945 295.153595 2189.463623 309.166382 7655.998535 309.203918 11317.250977 310.211792 293236.59375 311.146454 13362.610352 311.18277 25697.943359 311.216339 77796.617188 312.184937 2419.487305 312.220856 7675.087402 331.13916 1687.573486 END IONS BEGIN IONS TITLE=CCMSLIB00016340281 PEPMASS=310.213 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C10:0 (delta mass:154.1359) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H27N3O3/c1-2-3-4-5-6-7-8-9-15(20)19-14(16(21)22)10-13-11-17-12-18-13/h11-12,14H,2-10H2,1H3,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=BKVABDKAKQZLJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340281 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340281 SCANS=1876 50.808681 2825.556396 51.576664 2553.791748 54.034416 3759.866455 57.070377 23943.023438 67.054626 5222.040039 67.684189 2686.053711 69.070145 4795.204102 70.065437 3397.532959 71.085945 34482.949219 72.044647 3423.442383 72.081055 5441.641113 81.070084 17577.085938 81.772148 4956.973633 83.060539 30059.542969 84.080963 12519.366211 85.101196 17400.609375 91.867798 3607.500488 93.044861 21733.566406 95.060379 104963.984375 95.085739 25405.832031 95.982704 3290.085938 110.071342 2844980.75 112.087135 13733.775391 122.514587 3827.642334 128.106857 27571.449219 129.101852 3664.184814 137.515579 3331.299561 138.066284 25526.453125 153.628143 3545.580566 155.143036 9573.084961 156.07692 2349046.25 197.092773 3166.189697 209.55455 3698.610352 213.777634 3562.788818 238.348114 5899.885254 248.212067 9055.899414 264.207214 277087.90625 267.066101 11306.375 274.302887 3130.415527 292.201843 92932.007812 310.212402 899310.375 END IONS BEGIN IONS TITLE=CCMSLIB00016340282 PEPMASS=310.213 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C10:0 (delta mass:154.1364) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H27N3O3/c1-2-3-4-5-6-7-8-9-15(20)19-14(16(21)22)10-13-11-17-12-18-13/h11-12,14H,2-10H2,1H3,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=BKVABDKAKQZLJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340282 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340282 SCANS=1877 110.071587 1939.0 111.074112 182.0 131.001785 410.0 149.012634 645.0 156.011505 97.0 156.07666 955.0 157.080826 158.0 167.023087 502.0 175.027405 92.0 183.018494 79.0 193.037643 122.0 239.041794 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340283 PEPMASS=310.236 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C15:2 (delta mass:220.1807) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC=CC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H31NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16(2)18(21)22/h12-16H,3-11H2,1-2H3,(H,19,20)(H,21,22)/t16-/m0/s1 INCHIAUX=IVNPJFLOJFLOER-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340283 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340283 SCANS=1878 54.461597 1244.279175 55.054642 31106.160156 56.049786 3262.284668 57.033741 7017.981445 57.070068 12471.051758 58.065235 5874.126465 59.049572 2163.738525 60.044586 3137.121826 60.800137 1185.02832 67.054161 72105.625 67.122429 1438.402466 68.03241 1328.876465 69.069847 36752.167969 70.065399 3465.430664 71.049164 2449.713379 71.068481 1417.071899 71.085533 2928.327148 73.065063 1481.708984 74.059677 2144.616455 76.039062 1499.402222 76.075554 2164.040283 79.054161 19907.498047 81.070107 141321.984375 81.074936 2487.588379 82.582306 1370.067993 83.085625 21843.408203 84.080887 2563.180664 85.064255 8311.194336 88.021362 1794.502319 88.10524 3872.897217 90.054932 726539.1875 91.053772 28820.087891 93.069618 41841.011719 95.049141 2276.207031 95.085152 153783.96875 97.064545 19680.994141 97.075409 1853.014282 97.100822 17242.048828 99.080177 11605.548828 100.02124 2556.125 102.03717 5769.795898 102.090965 6960.550293 103.034805 2016.263794 105.069412 29254.365234 107.084816 36183.828125 109.064934 2104.80249 109.100571 108825.046875 110.072296 2020.081909 111.080353 8476.645508 111.117012 3267.881592 112.021309 8570.334961 113.096237 3155.790039 114.036461 7022.087891 115.03286 1939.477661 119.08535 30010.71875 121.027969 76627.515625 121.10125 59556.382812 122.031601 12960.248047 123.080864 5234.652832 123.115761 62138.589844 123.123619 2111.70166 125.096069 7926.638672 126.036972 3444.744873 131.062531 2742.868652 133.101196 51386.003906 134.008942 2789.307617 135.11647 17736.916016 137.095505 2701.703613 137.13179 36498.164062 138.442184 1637.128906 139.112091 3667.674316 143.063416 2564.205322 144.060303 2274.525391 146.008591 8716.112305 146.02533 1561.703979 147.055084 1791.451416 147.115829 48424.347656 149.132309 12717.296875 151.110504 9855.65625 158.008881 7924.959473 161.132645 16772.757812 163.147919 3501.544922 165.126602 3395.21167 165.835327 1599.916504 172.025696 5860.404297 175.147247 8020.357422 176.069901 3790.733643 177.163055 2227.322754 177.270462 1571.328003 184.132751 2446.679443 189.052124 2481.072998 190.047195 4807.833496 197.35907 1579.255493 202.105789 3468.772461 203.159286 2789.598145 203.178177 73176.109375 203.197739 3345.544189 206.026581 3810.602295 208.041214 9982.114258 209.046722 10436.650391 221.187775 35029.640625 221.210052 1506.811523 240.15979 1692.755737 264.086578 6986.845703 264.232452 21247.851562 282.239746 6401.73291 292.225372 3990.998047 310.069702 51688.441406 310.112122 1687.820068 310.200195 4456.982422 310.234772 58068.722656 311.067444 2955.730713 END IONS BEGIN IONS TITLE=CCMSLIB00016340284 PEPMASS=310.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C16:2 (delta mass:234.1983) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC(=O)NCC(=O)O INCHI=InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h12-15H,2-11,16H2,1H3,(H,19,20)(H,21,22) INCHIAUX=RCTNQQZXAYRBKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340284 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340284 SCANS=1879 76.03994 328155.6875 77.043304 8689.948242 77.822975 1222.848389 79.05481 59863.199219 80.058151 2412.803467 81.034096 3273.258545 81.070465 239296.78125 81.213997 1195.992554 82.0737 16997.234375 83.049805 21074.677734 83.086075 72049.046875 84.044899 9028.427734 84.053406 1109.252197 84.089439 3127.812988 85.028854 10734.830078 85.065331 24760.548828 85.101746 17637.158203 86.060211 1472.630859 87.044464 1606.392944 89.059982 1336.287598 91.054672 52211.742188 91.928795 1436.241455 92.057877 2605.839844 93.070335 101558.765625 94.066475 1309.186523 94.073669 7680.293457 95.04969 22508.533203 95.085968 287540.5 95.236 1187.247314 96.0448 3139.126221 96.089226 24773.125 97.065224 57874.828125 97.101624 44811.226562 97.106232 1128.756592 98.060486 22359.533203 98.067093 2441.098877 98.105049 1683.564575 98.984718 6779.136719 99.044456 20181.917969 99.080795 33052.25 100.083977 2507.61377 101.060234 3014.355713 103.039543 1894.212158 104.883217 1188.047485 105.070236 43811.964844 106.050316 1508.349976 106.073524 2559.94165 107.049583 5542.258301 107.085861 81365.679688 108.089149 7566.26709 108.699242 1678.845337 109.064995 24995.957031 109.101463 154940.953125 110.060204 9202.932617 110.067261 1540.106689 110.104599 14728.125977 111.044487 16512.130859 111.080658 33715.019531 111.117249 15562.741211 112.076309 12062.133789 113.060059 9928.058594 113.09639 23352.091797 114.055099 9001.342773 114.099754 2136.562988 115.075394 1352.205688 116.071182 1256.953125 117.054893 10112.191406 117.070229 7653.56543 117.091255 1610.086914 119.034042 27864.582031 119.085686 74622.609375 119.0942 2709.378418 120.088829 10744.756836 121.064941 9173.175781 121.101334 111300.171875 122.104958 10392.673828 123.044334 1947.033691 123.080566 28108.949219 123.116982 75574.398438 124.075829 4968.328613 124.120445 9728.332031 125.059662 10938.505859 125.096169 28973.191406 125.132927 1844.804321 126.099388 2454.099365 127.075523 7391.070312 127.111832 30757.720703 128.115097 2097.10376 129.054672 48042.347656 129.069366 2335.1604 130.058502 2185.726562 131.085831 17564.0 132.089005 2353.974365 133.065231 5797.947266 133.101181 90452.898438 134.104416 11144.856445 135.044312 2541.531982 135.080658 18589.228516 135.116791 92822.21875 136.120148 10178.811523 137.060074 6363.868652 137.096024 29677.535156 137.132507 34399.925781 138.054001 1311.783081 138.090607 5441.573242 138.136124 2914.747559 139.075439 12777.901367 139.111694 17102.029297 141.054642 1625.369385 141.091202 2763.430908 141.127365 37603.492188 142.049759 24319.193359 142.159805 1711.48291 142.938538 103768.765625 143.010452 2262.94165 143.070221 2521.72583 143.08577 2328.009766 143.106583 1467.942749 145.1008 18502.238281 146.104675 1214.008423 147.080597 5567.334473 147.116776 54628.5625 148.120193 7627.401367 149.059479 1645.108521 149.096085 19805.046875 149.132324 32150.212891 150.136047 3192.148682 151.0755 10136.342773 151.111755 19062.097656 151.147888 31391.3125 152.070755 7328.782715 152.151718 5839.008301 153.054581 1628.417236 153.090988 15554.395508 153.127701 16549.478516 155.070694 2808.384521 155.085114 2244.325195 155.106384 10188.731445 155.143097 8917.853516 157.10112 2917.282715 158.080795 1396.774048 159.08075 2758.618164 159.116653 15645.704102 161.095886 16712.626953 161.13237 42559.878906 162.100388 1384.853882 162.135773 8734.163086 163.075867 2204.658203 163.111832 18842.46875 163.147934 11672.855469 165.091492 10240.047852 165.127167 9907.166016 165.162689 1680.013794 167.069611 1878.482178 167.106674 16115.873047 167.143036 6301.889648 168.137695 2729.120117 169.101669 2544.869141 169.122223 8251.060547 171.103256 1967.624023 171.116989 6791.811035 172.097687 2138.538086 173.096588 2743.86084 173.132599 10825.035156 175.096329 6055.746582 175.111618 8396.445312 175.147934 23883.242188 176.151733 2613.25293 177.090881 4796.964844 177.127075 9990.363281 177.163666 7436.244629 178.132324 1686.248291 179.106461 8049.76709 179.142929 5659.433105 181.122406 11530.488281 181.159103 6233.543945 183.102219 2919.743896 183.138855 1858.898071 185.133286 4783.782715 187.110992 1858.849976 187.148788 6844.009766 188.11554 1676.710938 189.112167 2015.952637 189.127487 6559.327148 189.16391 12723.488281 190.13205 1489.846313 191.106537 2057.768799 191.143097 5870.458008 191.179184 25572.388672 192.182709 1957.15979 193.083878 1433.302246 193.122589 6588.660645 193.15947 10405.227539 193.195312 3206.672607 195.101593 3222.481445 195.118759 2032.812012 195.137848 7907.490723 195.174271 26777.767578 196.105133 1809.339722 196.17804 2075.061768 197.132767 1753.539429 199.14769 1484.304565 201.126648 2577.165283 201.164337 6951.144531 203.14267 2339.026367 203.179352 2148.330811 205.158508 1757.291504 205.194977 6742.359863 207.137863 2544.54126 207.174591 18383.068359 207.210419 1937.434937 209.117035 9065.074219 209.189941 5056.821289 211.14917 2186.37085 213.128616 2452.560059 215.146317 2180.548828 215.164154 12791.712891 215.182053 2368.849121 217.195023 113635.65625 218.198318 26481.683594 219.174057 7039.09668 219.2099 3246.35498 221.153748 2190.96167 222.186111 2934.525635 223.110992 1769.625854 223.168091 1849.642578 227.162994 2175.321777 229.158371 1625.588989 229.195221 12665.567383 230.199158 1517.897461 231.209381 1495.678711 233.189758 5714.347656 235.205536 60426.074219 236.209442 11718.022461 237.112625 5496.701172 237.184906 6518.507812 237.221375 7470.763672 239.142471 1485.279785 239.179459 3058.335693 245.190521 2550.085938 246.19281 5653.955078 247.168533 2872.07959 247.180847 1543.315308 247.205414 22568.082031 247.242691 1578.922363 248.207703 3115.403809 249.185532 2035.742188 250.185455 1431.536865 250.215485 2415.596436 251.200928 6196.068359 252.196487 6185.838867 257.189453 11765.883789 263.20105 2747.607666 264.201538 8022.711914 264.231659 93613.890625 265.177948 1663.481567 265.211426 18785.255859 265.236389 14604.806641 266.211365 12770.793945 267.195831 8181.417969 268.227295 7481.394531 268.264099 1968.717041 273.184875 6209.065918 274.187653 5299.27002 275.167877 3045.433105 275.200562 45437.628906 275.23111 1798.120117 276.203583 6228.366211 277.215302 6223.29834 291.195557 16851.359375 292.198059 21176.458984 292.22757 19641.111328 293.177338 2432.722168 293.210419 65833.75 293.244843 3432.183838 294.211609 16547.347656 294.243561 4383.514648 309.204132 12907.019531 310.205872 16247.512695 310.237488 88887.96875 310.273224 3865.95459 310.31073 2673.624756 311.126221 117341.054688 311.160126 4889.863281 311.217377 29823.945312 312.129578 18041.369141 312.218719 9429.191406 312.254028 1720.467773 312.325623 58362.417969 END IONS BEGIN IONS TITLE=CCMSLIB00016340285 PEPMASS=310.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C12:2 (delta mass:178.1361) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C18H31NO3/c1-4-5-6-7-8-9-10-11-12-13-17(20)19-16(18(21)22)14-15(2)3/h10-13,15-16H,4-9,14H2,1-3H3,(H,19,20)(H,21,22) INCHIAUX=VNWMDHWZJWKQCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340285 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340285 SCANS=1880 55.018391 15825.469727 55.054798 91473.71875 57.034065 21070.15625 57.070461 29703.833984 59.049625 9519.621094 65.039085 13084.551758 67.054688 830975.3125 69.070335 254114.796875 71.049507 99146.460938 71.085953 16835.242188 74.02404 77837.34375 79.05452 83478.46875 79.788048 8962.376953 81.070183 585548.1875 83.048988 19072.861328 83.085793 136046.34375 84.044655 41912.320312 85.064903 42369.125 86.096672 6489862.5 91.054352 108434.484375 91.866302 9718.245117 93.070107 111591.398438 95.049355 39889.632812 95.085701 1114547.75 97.065163 60305.042969 97.101517 78247.84375 98.060333 26439.269531 101.712769 8637.047852 105.070045 126320.976562 107.085762 92959.695312 109.064919 33832.046875 109.101364 352735.15625 110.059929 12192.615234 111.080795 33238.742188 112.075912 33644.65625 116.070786 17475.654297 119.08577 255180.0625 121.101501 67311.1875 123.0802 20038.607422 123.116516 11214.829102 124.076088 17380.025391 130.086304 106194.507812 132.102127 3880967.75 133.101364 145200.84375 133.110687 15165.137695 135.116959 45682.273438 137.096283 13466.827148 137.132568 37255.195312 138.091385 20869.4375 140.107071 180731.171875 151.148819 58100.199219 152.107224 27050.501953 154.12326 24938.652344 161.132736 469780.9375 168.092499 10116.018555 177.127792 12129.290039 179.143433 204355.015625 182.741135 10285.588867 191.001099 9631.180664 196.171204 40548.367188 203.78093 9451.041992 208.169952 427359.78125 222.642029 14320.564453 226.181229 17145.533203 248.587433 10401.749023 264.232666 2051144.5 268.226135 14127.842773 292.229156 28387.923828 296.131683 8683.052734 304.730408 8863.887695 310.238403 496593.25 328.190277 10667.214844 END IONS BEGIN IONS TITLE=CCMSLIB00016340286 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C11:2 (delta mass:164.1194) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC=CC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C16H26N2O4/c1-2-3-4-5-6-7-8-9-10-15(20)18-13(16(21)22)11-12-14(17)19/h7-10,13H,2-6,11-12H2,1H3,(H2,17,19)(H,18,20)(H,21,22) INCHIAUX=VWQDRAHRYRNMEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340286 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340286 SCANS=1881 51.991337 1608.975342 55.018452 10523.235352 55.054871 12139.547852 56.050056 11941.267578 56.367126 1910.690918 56.56459 2140.060059 57.034023 10536.941406 57.070538 9455.483398 59.049648 9357.916016 60.081333 11627.578125 65.038826 1848.165039 65.20665 1921.599731 67.054604 24363.791016 69.03392 10889.479492 69.070274 146943.984375 70.065491 2690.058105 70.07357 2272.754395 70.396187 1898.248535 71.01313 2747.433105 71.049538 10649.142578 72.081161 2932.835449 73.028847 3177.89917 74.096779 1877.619507 76.039726 2364.86377 79.054482 35676.675781 81.033562 8294.832031 81.070137 386384.0 82.065483 3781.18335 82.073471 9229.735352 83.049675 22143.306641 83.0606 152588.765625 83.085732 11447.209961 84.044617 460295.15625 84.080971 16437.208984 85.023712 4627.002441 85.028603 88104.65625 85.048073 10042.749023 85.064987 19156.111328 86.060204 3283.520508 86.096611 4393.180176 87.044228 4335.041016 88.03952 8936.994141 91.054298 30797.564453 93.070068 68620.835938 95.049187 18190.529297 95.085655 144464.0 96.088821 3697.962402 97.028542 3601.024414 97.064972 217033.625 97.101524 3223.889404 98.068298 2897.688721 99.043869 9640.87207 99.08075 3702.727295 101.071075 217249.078125 102.055092 34600.976562 102.074364 3084.486328 105.070023 212325.28125 106.073051 4635.739258 107.049377 23518.875 107.085648 140176.6875 108.08889 4985.34082 109.028061 3087.359619 109.064949 125271.59375 109.101372 68485.40625 110.069954 2634.094482 110.104576 2327.443604 111.044174 14312.880859 111.080437 4120.12793 113.059509 9304.131836 114.091408 30440.447266 116.070572 8736.788086 117.07048 15916.211914 119.085564 72051.867188 120.089142 2693.376221 121.065132 15445.822266 121.101311 99022.4375 122.026833 18734.578125 122.105148 2442.580078 123.043976 3007.184082 123.080658 41839.871094 123.116936 223882.84375 124.120361 9674.69043 125.02343 3187.487549 125.059929 8007.960449 125.096275 12130.90332 126.091499 38488.152344 127.075592 12631.326172 128.071014 2876.325928 129.065933 515513.28125 130.050018 2079505.25 131.053589 52195.425781 131.069595 3973.05249 131.085678 20695.771484 132.044861 2420.666504 133.065277 3387.28125 133.101349 45237.382812 134.060303 43276.332031 134.096466 42836.128906 135.063507 13755.167969 135.08046 15641.935547 135.117035 30756.537109 136.075546 5226.146973 137.059738 14172.633789 137.095993 18264.888672 137.132584 230273.8125 138.091782 4737.216797 138.13588 9020.761719 139.040573 3277.244141 139.050018 22569.447266 139.07576 4627.484375 141.018463 4053.354004 141.047913 14455.380859 141.07077 2344.23291 143.085785 12522.705078 144.1017 2574.918457 145.065262 3598.362549 145.101486 28443.833984 147.076584 1129513.75 147.116882 363703.34375 148.080154 29653.884766 148.120285 17288.408203 149.02327 3141.295654 149.060181 10409.475586 149.097076 15032.680664 149.132645 3432.583496 151.075668 11205.029297 151.11203 20016.011719 152.070419 2719.98291 152.106888 2736.034912 153.04097 5223.589844 153.054199 2165.843994 153.073029 2369.872314 153.091171 4483.411133 153.128159 4776.595215 154.579575 2027.599609 155.085968 3917.908936 157.101913 15322.275391 159.080811 10700.874023 159.116837 24629.408203 161.059326 3970.881348 161.096481 10456.191406 161.10817 4413.859375 161.132935 3002.36499 162.090851 19717.121094 163.039352 3402.684326 163.075546 9223.801758 163.111496 16055.669922 164.038193 7807.038574 164.105759 2931.678711 165.09082 11393.136719 165.127625 331913.375 166.131882 16047.392578 167.070755 3493.47583 167.10672 2767.230957 169.101242 14356.195312 169.122543 2923.437256 171.11676 7686.883301 173.096588 12130.753906 173.132446 9495.21875 175.11174 15503.43457 177.091248 10603.970703 177.127411 15052.165039 179.070694 3551.687744 179.086014 2850.750732 180.087967 9334.5 180.102097 4250.701172 181.086121 6967.210449 181.100235 3109.098145 181.121704 2698.769043 182.154037 85843.78125 183.062119 3610.769287 183.117188 11302.46875 183.157822 3488.703857 184.097 10436.9375 185.09816 9330.297852 185.133347 3575.167236 187.075027 2507.584229 187.111893 15831.030273 189.090683 2823.896484 189.12764 10856.487305 191.069839 2578.146484 191.106979 9238.664062 191.141739 2211.480957 192.101685 4944.974121 193.102066 3864.161621 193.121811 2267.404785 195.117203 2609.5354 195.138153 2272.246094 197.096786 3595.1521 197.129227 19260.921875 198.112625 9990.325195 199.111786 3431.931641 201.127899 17389.970703 204.101471 3120.594482 205.122253 13001.998047 206.117859 5088.835449 209.080856 4920.833008 210.111862 8771.047852 211.112137 18853.849609 212.073563 2183.421875 213.092682 2899.227539 213.126724 3067.547852 215.108017 15375.240234 217.089798 3097.790283 217.122482 9797.146484 218.127213 2353.546631 219.101807 2474.469238 219.138184 4633.480469 220.170151 10989.151367 225.124313 3736.176514 226.10762 40211.027344 229.123108 38621.289062 229.143417 3548.978516 230.125885 3512.536865 230.154907 15391.990234 231.137985 4754.563965 233.120392 28272.265625 233.153412 3141.505371 234.12323 2763.056641 237.12265 2451.666016 238.108032 26595.976562 239.107468 10087.117188 239.139038 31039.138672 243.054718 2235.058594 243.133987 43308.507812 246.152161 2814.010986 247.093842 3744.625977 247.133118 37507.085938 248.139832 4294.650879 248.164856 52272.453125 249.122971 2730.612793 251.04866 11348.271484 251.128845 2532.097168 252.160126 3983.480225 255.133545 32699.052734 257.116943 27479.582031 257.155487 3739.504639 259.135223 10084.503906 265.094299 3432.882812 265.144073 9299.700195 265.189697 19088.509766 266.175354 29600.390625 267.133301 8073.394043 275.127747 40652.6875 275.161926 4161.144043 275.201477 3068.892822 276.131104 3459.571533 276.159607 10076.685547 292.154846 4023.109619 293.05899 14035.111328 293.106171 3899.31665 293.136871 39483.726562 293.186737 14970.797852 294.139679 5194.710449 294.169281 59724.613281 295.174316 2187.668945 310.131073 5092.400391 310.163086 9134.12207 310.202393 10026.59375 311.146149 453149.90625 311.196075 361926.53125 312.150818 38172.25 312.180359 4296.018555 312.212524 13959.94043 END IONS BEGIN IONS TITLE=CCMSLIB00016340287 PEPMASS=312.254 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C12:1 (delta mass:180.1516) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C18H33NO3/c1-4-5-6-7-8-9-10-11-12-13-17(20)19-16(18(21)22)14-15(2)3/h12-13,15-16H,4-11,14H2,1-3H3,(H,19,20)(H,21,22) INCHIAUX=FVQJNKZRODJMRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340287 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340287 SCANS=1882 53.47887 7135.382812 53.704033 8227.532227 55.054798 173581.5625 56.978867 7877.648926 57.034061 8533.245117 57.070377 41511.253906 60.522964 9204.47168 60.525551 7593.411621 67.054604 136588.375 69.066689 17686.058594 69.070236 231197.625 70.365288 8730.678711 71.049515 28820.371094 71.085915 23799.746094 79.054474 80887.570312 81.070068 334120.21875 83.085701 327436.375 85.064934 52322.769531 85.101814 9759.009766 86.096558 8107765.5 87.099861 38990.359375 93.069908 144169.3125 95.085541 272503.90625 96.088982 26635.53125 97.064911 82475.085938 97.101265 166261.078125 99.080566 29954.142578 107.085487 213446.03125 107.09227 7574.598633 109.101151 49395.539062 111.080544 66409.578125 111.11692 23436.853516 121.092476 14555.480469 121.101189 296227.46875 123.117683 18968.779297 125.095963 27294.939453 132.101974 5216197.0 133.105209 34235.535156 134.106049 16727.671875 135.100922 9069.652344 135.117126 29713.060547 161.132446 11482.388672 163.148407 260784.09375 163.161407 16306.810547 181.158875 110320.90625 209.170975 9650.03418 227.923782 26605.314453 257.642151 13622.563477 266.247955 212276.984375 294.243317 22057.929688 312.253387 358159.25 END IONS BEGIN IONS TITLE=CCMSLIB00016340288 PEPMASS=312.254 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C16:1 (delta mass:236.2142) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NCC(=O)O INCHI=InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h14-15H,2-13,16H2,1H3,(H,19,20)(H,21,22) INCHIAUX=XPLOWAHHERZGRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340288 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340288 SCANS=1883 76.039871 1788005.625 77.043106 47925.992188 79.054718 182237.71875 79.217918 3593.120605 80.058029 14170.825195 81.033989 30699.171875 81.070381 694509.875 82.073669 53788.609375 83.04966 59998.488281 83.085999 536736.25 84.04496 20386.060547 84.089363 41360.011719 85.028694 25959.681641 85.065186 67888.351562 85.101654 75119.804688 86.060486 51942.46875 86.068535 4737.682129 86.096863 448470.34375 87.04438 17497.785156 87.080856 4293.282227 88.112854 5040.853027 89.060143 4436.875 91.054604 285342.71875 92.057922 22600.386719 93.070251 317101.34375 94.073517 32637.095703 95.049492 80793.601562 95.085892 655010.0625 96.052948 13001.204102 96.089188 63106.421875 96.094299 4816.438965 97.029068 3433.127686 97.060486 4231.366211 97.065147 152295.40625 97.101524 390249.0625 98.06041 8066.546387 98.068466 8232.323242 98.104683 30686.669922 99.044815 3409.550293 99.080757 120059.625 100.076164 8103.619629 100.083984 6617.034668 100.112236 8619.727539 101.023582 14880.391602 101.060143 7099.906738 101.09639 4395.585938 102.05526 16931.896484 104.070885 16254.370117 105.070107 141390.703125 106.073601 6161.550293 107.049583 18213.533203 107.085739 312589.03125 108.089081 34937.886719 109.065002 204764.03125 109.101387 388891.9375 110.060585 14422.483398 110.068321 14998.289062 110.10466 34201.839844 111.044174 27364.708984 111.080566 149313.28125 111.116951 92472.398438 111.123795 6027.391602 112.075859 21967.107422 112.084091 16072.147461 113.059624 27342.330078 113.096245 61855.273438 114.054199 3569.920166 114.127892 41099.097656 115.039017 6660.009277 115.075569 6287.608887 115.111809 8128.231445 115.131432 4121.207031 116.070763 7536.186035 116.107216 4375.337891 117.069885 30218.521484 119.085609 145187.34375 120.088928 8592.151367 121.064781 26469.533203 121.10125 571869.5 122.068398 4310.103027 122.104538 59540.289062 123.080475 166943.3125 123.116844 215548.265625 124.084236 21546.095703 124.112373 5645.515137 124.120163 27728.160156 125.059845 27130.152344 125.0961 153705.53125 125.132469 22770.447266 126.09124 29029.101562 126.099609 16796.291016 127.07534 37165.378906 127.111473 67397.078125 128.143356 15420.858398 129.069763 16536.693359 129.127289 6071.213867 130.048691 4257.410156 131.085693 55203.429688 132.101822 336000.75 133.064835 19196.070312 133.101105 150350.78125 134.104584 17824.167969 135.080399 53904.140625 135.11676 384870.6875 136.08432 6780.516602 136.120041 62841.886719 137.048981 6889.646484 137.059586 214349.984375 137.095963 88159.054688 137.132309 149047.46875 138.062851 26019.279297 138.099472 12991.102539 138.136307 6483.960938 139.075211 35318.804688 139.111633 131455.0625 139.148163 3839.654785 140.105988 6432.416504 140.115234 15232.295898 141.090546 28166.640625 141.127274 143352.28125 141.138275 4984.275879 142.158829 39639.691406 143.069809 13897.212891 143.085297 19009.425781 143.106537 7900.036133 144.101852 4668.999512 145.100937 49028.789062 146.105042 7366.708984 147.080338 27641.1875 147.116684 103321.289062 148.061676 3803.732422 148.085083 4576.385742 148.119949 7038.340332 149.023087 85267.890625 149.096176 45713.082031 149.132202 203268.890625 150.135315 28826.771484 151.075226 108890.609375 151.111664 76972.820312 151.148193 38775.570312 152.079132 12508.393555 152.115952 5129.149414 153.090912 37849.9375 153.127213 156644.796875 154.120758 7724.904785 154.132401 32085.412109 155.085571 14534.004883 155.106522 41036.375 155.143051 19021.988281 156.137634 6198.745605 157.087265 4995.506836 157.100616 27245.005859 157.122406 7610.073242 159.079361 3743.935303 159.103119 5656.653809 159.116699 43664.023438 160.119812 6708.026367 161.0961 35511.503906 161.132416 79413.03125 162.098969 4579.508789 162.135788 8253.104492 163.111603 51340.902344 163.147842 67475.164062 164.115128 4204.729004 164.151733 14256.550781 165.090805 76761.757812 165.127136 60274.492188 165.164291 6693.490234 166.084854 5623.147949 167.106461 29802.558594 167.142899 234867.640625 168.147247 31302.828125 169.085754 6535.82373 169.100143 6144.488281 169.121918 35672.566406 169.1586 8074.428711 170.11647 4794.289551 170.152344 5021.296387 170.189896 30742.759766 171.101532 16382.411133 171.116486 26240.402344 172.104767 3615.342773 172.133438 20958.478516 173.096069 15488.803711 173.117126 37744.085938 173.132751 27246.759766 174.136551 4117.047363 175.111679 21207.402344 175.148239 42396.808594 176.115906 4379.638672 176.151657 4069.54834 177.089691 3613.50415 177.127487 32649.394531 177.163315 31439.056641 178.085831 45917.882812 178.129837 6454.007812 179.090485 7100.913574 179.106339 26898.964844 179.143021 28286.589844 180.110596 4114.907227 181.122269 18588.621094 181.158691 8369.624023 183.101654 5886.644531 183.137985 8676.299805 183.174347 18283.779297 184.169647 5088.592285 185.096176 31154.195312 185.118103 9377.994141 185.132507 22459.529297 187.096268 6978.042969 187.111389 4886.821289 187.132797 3990.477295 187.148422 7906.425293 188.115219 4390.50293 189.112091 46534.964844 189.126846 7985.072266 189.163483 7298.980957 190.115646 7262.519043 191.106552 19313.367188 191.142853 24360.226562 191.178665 6085.04541 193.122223 23176.310547 193.158768 39513.746094 193.194992 17243.357422 195.137589 50613.039062 195.174606 27114.634766 196.1315 3591.812744 196.142075 4527.312012 197.116272 5406.02002 197.153351 7744.979492 205.123062 4421.017578 207.137558 7486.102051 208.133347 22573.322266 211.131577 8075.887207 211.149902 6170.806641 212.164291 18204.710938 213.111374 3557.723389 213.165253 8308.224609 214.143967 5039.166504 215.179428 8238.522461 216.196152 59653.773438 217.194794 76409.84375 218.19809 20472.53125 219.210419 197789.46875 220.214035 42655.988281 223.132477 6612.803711 225.964661 3782.124023 229.193939 5317.009766 230.155502 4133.627441 231.209732 37958.375 232.213318 3593.599365 233.225998 8606.703125 234.221405 8056.26123 235.205109 80415.132812 236.208267 17937.822266 237.220917 187059.09375 238.224152 34086.726562 241.194366 54210.789062 242.197418 6353.424805 243.210205 18600.570312 247.203705 6856.366699 248.163544 8108.03418 248.208755 5231.348633 249.220978 35735.140625 250.144196 5061.981934 251.238068 3892.891113 252.231613 192728.09375 253.194489 16607.416016 253.234756 43946.515625 257.190491 13923.347656 258.148376 29724.669922 259.151062 7844.037109 259.205231 94028.75 260.209045 25866.435547 261.221619 39606.914062 265.21521 5580.187012 266.174683 6576.212402 266.220581 5571.243652 266.247101 37568.113281 267.175507 4761.175293 267.230774 22257.244141 268.157532 3858.955078 268.263184 15682.819336 268.302155 7218.373047 270.242279 375466.1875 271.245514 86595.453125 272.248962 4001.867432 275.200256 49429.476562 276.1586 33453.921875 276.203552 35852.210938 277.215668 541688.75 278.219147 117995.5 279.231323 192700.78125 293.210266 172421.796875 294.168457 6579.737305 294.213531 110738.179688 294.242798 63736.210938 295.225616 499972.65625 296.229309 117833.796875 296.258026 11252.356445 297.240723 43933.945312 302.600708 3829.227539 311.223633 5749.543945 311.256989 37010.734375 312.176758 53803.960938 312.252899 814060.3125 312.32666 17362.142578 312.362366 26129.058594 313.179321 36326.816406 313.214508 41043.882812 313.25647 204010.84375 313.364685 6431.353027 314.269623 10486.080078 314.305176 37045.207031 END IONS BEGIN IONS TITLE=CCMSLIB00016340289 PEPMASS=312.254 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C15:1 (delta mass:222.1995) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H33NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16(2)18(21)22/h14-16H,3-13H2,1-2H3,(H,19,20)(H,21,22)/t16-/m0/s1 INCHIAUX=DGUAXBNXLRSBER-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340289 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340289 SCANS=1884 79.052681 543.7276 79.053345 1611.141968 79.054016 4246.987793 79.05468 6807.563477 79.055344 6991.458008 79.056015 4426.330566 79.056679 1861.981079 79.05735 676.287964 81.067101 1095.651978 81.067795 1522.633301 81.068489 4488.004883 81.069176 14617.4375 81.06987 27755.125 81.070564 40341.378906 81.071259 36379.753906 81.071945 22336.273438 81.072639 9354.296875 81.073334 2231.118408 81.074028 465.245758 81.098213 1230.920044 81.098907 2044.959961 81.099602 2484.653076 81.100296 2303.826172 81.10099 1615.828979 83.082581 790.176331 83.083298 1258.317261 83.084015 3956.436768 83.084732 13897.331055 83.085457 28119.783203 83.086174 42933.949219 83.086891 41427.046875 83.087608 25960.195312 83.088326 11613.800781 83.089043 2557.855713 83.08976 292.723419 85.06382 635.345154 85.06456 1765.169067 85.065308 2784.210449 85.066048 2847.160645 85.066795 1868.766968 85.067543 630.660217 88.880013 1002.182312 88.880806 1758.529907 88.881607 2093.0896 88.882401 1858.191406 88.883194 1312.656616 90.049416 4063.814209 90.050224 9405.792969 90.051033 20943.310547 90.051849 23517.857422 90.052658 60936.433594 90.053467 217455.3125 90.054276 590552.75 90.055084 991598.625 90.055901 1217000.75 90.056709 901218.75 90.057518 509678.40625 90.058327 161914.03125 90.059143 45142.492188 90.059952 19442.5625 90.06076 14357.134766 90.061577 2283.092773 90.062386 173.390991 93.06781 808.758972 93.068657 3227.861816 93.069511 6831.963379 93.070366 10495.395508 93.071213 9902.347656 93.072067 6041.74707 93.072922 2510.401611 93.073769 848.542114 95.079826 1037.785278 95.080704 4797.029785 95.081581 2231.121338 95.082458 1608.780518 95.083336 4654.249512 95.084213 16934.751953 95.085091 34515.027344 95.085976 52447.746094 95.086853 49986.589844 95.08773 31405.541016 95.088608 14173.444336 95.089493 3836.832031 95.09037 1417.468506 95.091248 1397.533203 95.092133 4394.768066 95.093018 826.518921 97.062492 616.614258 97.0634 1693.528809 97.064301 4148.006348 97.065208 6468.972656 97.066116 6413.202148 97.067024 4212.774902 97.067932 1565.647705 97.06884 532.813965 97.097855 349.460297 97.098763 1544.031128 97.09967 6284.779785 97.100578 13747.230469 97.101486 21771.357422 97.102394 22523.785156 97.103302 14692.81543 97.10421 7231.921875 97.105118 1704.844482 99.078819 1038.367188 99.079758 1979.022583 99.080688 2393.590088 99.081627 1990.744263 99.082565 1121.642578 107.082016 218.098434 107.083069 2261.432373 107.084114 7418.805176 107.085167 13134.855469 107.08622 17682.111328 107.087273 14476.675781 107.088326 8573.125 107.089371 3161.331299 107.090424 604.191223 109.096519 609.975708 109.097603 2305.66626 109.098686 8493.773438 109.099762 26049.740234 109.100845 45434.578125 109.101929 60422.09375 109.103004 48287.75 109.104088 28418.275391 109.105171 9714.250977 109.106247 2129.253418 109.10733 442.650208 111.078239 1590.684448 111.079353 3422.468262 111.08046 4840.162109 111.081573 4789.572754 111.082687 3325.015869 111.083794 1520.171265 111.113785 457.619751 111.114891 2930.557373 111.116005 6370.5625 111.117119 9786.754883 111.118225 9236.891602 111.119339 5781.172363 111.120453 2564.556396 111.121559 749.575867 118.080704 663.4104 118.081917 1465.878784 118.083138 6515.888184 118.084351 21689.996094 118.085571 38391.273438 118.086792 51472.453125 118.088005 41404.144531 118.089226 24452.949219 118.090439 8710.578125 118.09166 2216.720947 118.092873 578.362183 121.095985 329.393311 121.097252 2119.5625 121.098518 7948.870605 121.099777 17249.796875 121.101044 27295.216797 121.10231 28813.630859 121.103569 19175.388672 121.104836 9684.613281 121.106102 2559.32666 121.107361 266.830627 123.111519 753.335022 123.112816 2408.811035 123.114113 9432.863281 123.115402 21393.753906 123.116699 34365.945312 123.117996 36231.871094 123.119293 23717.367188 123.12059 11517.606445 123.121887 2844.227539 123.123184 659.4729 125.094131 1574.12146 125.095459 2795.144287 125.096786 3356.083252 125.098114 2812.853027 125.099434 1585.916138 135.110703 563.053589 135.112198 3052.774902 135.113693 12640.90918 135.115173 26222.8125 135.116669 40225.5 135.118164 38823.28125 135.119644 24625.109375 135.12114 11430.183594 135.12262 3215.883789 135.124115 1100.885986 137.127716 637.546021 137.129242 1746.209717 137.130768 3166.064697 137.132294 5768.924805 137.13382 3577.606689 137.13533 2213.487793 137.136856 862.701355 149.126465 1077.955322 149.128189 5827.986328 149.129913 14483.489258 149.131653 23941.201172 149.133377 27362.523438 149.135101 19344.021484 149.136826 10577.06543 149.13855 3414.951904 149.140289 902.008606 155.091507 1542.34668 155.093338 2315.480713 155.095169 2495.993652 155.097 1958.922119 155.098831 1032.015503 163.143158 997.906738 163.145142 2591.160156 163.14711 3953.305176 163.149094 4045.475586 163.151062 2833.476318 163.153046 1259.148438 205.182449 908.20166 205.185242 1268.671143 205.188019 4036.924805 205.190811 11710.02832 205.193604 19934.076172 205.196381 25196.013672 205.199173 18849.320312 205.201965 10566.584961 205.204758 2884.407471 205.207535 393.850616 214.972061 706.821167 214.975052 2082.921875 214.978043 3325.850098 214.981033 3485.300293 214.984024 2462.415527 214.987015 1074.402588 223.191269 254.512009 223.194427 1542.369141 223.197586 7635.806641 223.20076 18971.880859 223.203918 31243.650391 223.207077 34916.496094 223.210251 23960.263672 223.213409 12572.486328 223.216568 3794.590332 223.219727 1236.596436 249.176971 1482.099609 249.18071 2828.083496 249.184433 3620.941406 249.188171 3305.460693 249.191895 2152.456543 249.195633 952.655884 249.214294 1286.354492 249.218018 2575.021973 249.221756 3512.037842 249.225479 3402.164551 249.229218 2308.341797 249.232941 1000.28772 266.230377 425.176971 266.234497 1531.299561 266.238617 5556.129395 266.242737 11802.602539 266.246857 18384.791016 266.250977 18618.433594 266.255096 11994.764648 266.259216 5755.914062 266.263336 1330.448608 286.424896 1028.24646 286.429504 1933.038452 286.434113 2396.738525 286.43869 2176.210938 286.443298 1480.857178 294.22699 387.20462 294.231781 2315.469238 294.236572 5945.911621 294.241364 9789.264648 294.246155 10350.308594 294.250946 6671.567871 294.255737 3059.054199 294.260498 704.414551 312.211151 312.392822 312.21637 1828.639404 312.221619 4365.843262 312.226837 5028.546875 312.232086 6409.102539 312.237305 19306.863281 312.242554 63546.902344 312.247772 118840.453125 312.253021 169853.375 312.25824 149118.6875 312.263489 91018.125 312.268707 37385.882812 312.273956 9990.729492 312.279175 3295.370605 312.284424 2758.57251 312.289642 1320.547852 312.29483 2041.554565 312.300049 403.333405 END IONS BEGIN IONS TITLE=CCMSLIB00016340290 PEPMASS=313.211 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C11:1 (delta mass:166.135) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C16H28N2O4/c1-2-3-4-5-6-7-8-9-10-15(20)18-13(16(21)22)11-12-14(17)19/h9-10,13H,2-8,11-12H2,1H3,(H2,17,19)(H,18,20)(H,21,22) INCHIAUX=OGOGSNHOZATBIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340290 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340290 SCANS=1885 55.018391 2177.812744 55.054646 31191.041016 56.049938 9816.889648 57.033997 2224.816162 57.070297 52723.949219 59.049782 1764.060425 60.081066 11635.375 61.040016 10432.303711 66.202507 1373.271362 67.054482 13232.763672 69.03389 2885.143066 69.070122 66894.578125 69.395172 1271.76709 70.065201 2073.013184 71.085602 6224.68457 73.028564 3003.525635 76.039467 6553.005371 78.0373 6001.743164 79.054276 12500.501953 81.069939 72293.132812 83.049202 8559.896484 83.060402 164548.375 83.080414 2873.324707 83.085556 225831.484375 84.044403 453090.375 84.088799 1989.730225 85.028419 172922.453125 85.047836 8483.261719 85.064781 3497.709229 86.096329 2536.260986 91.053925 5544.149902 93.063904 3443.421875 93.069801 94035.125 94.072609 4813.061035 95.048882 3254.252686 95.085335 34692.738281 96.088966 1678.318481 97.064514 17030.861328 97.101082 35450.6875 99.080444 1992.261597 100.075569 2889.029053 101.070831 175986.53125 102.054855 21757.242188 102.073578 1777.63855 105.069687 8082.745117 107.049141 1575.404907 107.085442 78621.875 108.088882 1976.483521 109.064766 2043.209839 109.100998 30780.5625 111.044334 2171.440918 111.080315 62103.835938 111.116928 1445.049805 112.083153 1716.018433 114.091042 9145.547852 116.070808 1677.535156 119.085381 8909.135742 121.064751 1706.762329 121.101028 59392.753906 123.080315 2361.303711 123.116318 10933.991211 124.248314 1458.855347 125.09597 3297.269287 125.132584 2533.506104 128.106918 8569.854492 129.065689 481251.0625 130.049759 1787962.125 131.053375 46694.519531 131.085709 2473.453369 133.101074 9573.503906 135.08017 2124.622314 135.116791 6660.796387 137.094833 2331.61377 139.148132 2365.918213 143.106491 1863.644409 144.101639 1966.426514 145.101517 3219.139404 147.076263 661908.5 147.116165 8419.003906 147.831085 1540.756836 148.080139 14288.397461 149.13237 182272.671875 150.135437 8542.470703 151.112152 3514.735352 153.127335 14015.789062 157.049576 3709.502441 157.100845 2617.735107 159.116806 3261.575684 161.095947 2994.951172 161.132095 7945.872559 166.3349 1936.345703 167.142929 267622.09375 168.146118 17064.955078 171.137756 9447.992188 173.131836 2543.202393 175.149155 3139.31543 179.143036 1680.341431 184.169373 162692.796875 185.133026 1997.807251 185.172623 6645.685059 193.158279 2599.97168 199.146927 1896.086426 203.141937 1693.660889 212.335419 1835.612671 214.643265 1432.79834 219.137466 2247.654785 221.153381 7238.896973 222.184906 26912.816406 222.204193 1981.505615 235.132095 2296.188477 250.180099 28793.070312 253.141953 3098.537842 255.159103 23470.373047 255.210464 9685.540039 259.168884 2060.681396 267.205627 24426.773438 268.189697 40371.898438 268.215485 2691.218262 273.221863 1701.73877 277.179779 2880.17627 278.175476 2037.948486 295.200409 12678.964844 296.185059 100095.5 296.256134 2139.971436 297.188507 9142.174805 312.216766 7664.472168 313.211273 281155.09375 314.230011 52625.308594 END IONS BEGIN IONS TITLE=CCMSLIB00016340291 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C11:1 (delta mass:166.135) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C17H32N2O3/c1-2-3-4-5-6-7-8-9-13-16(20)19-15(17(21)22)12-10-11-14-18/h9,13,15H,2-8,10-12,14,18H2,1H3,(H,19,20)(H,21,22) INCHIAUX=NDLHKBSECNUEMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340291 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340291 SCANS=1886 55.054714 58822.078125 56.049885 7547.83252 57.070187 25614.933594 58.065754 3268.786377 67.054733 17295.054688 69.033997 3379.154541 69.070427 66517.648438 70.06543 16433.277344 71.817795 1580.035645 79.054413 12637.417969 81.065384 2759.8396 81.070183 33318.566406 83.085861 122452.976562 84.081024 978905.5 84.276634 1489.241211 85.065147 10352.476562 86.096191 3191.843018 88.03875 1458.316528 91.053902 2788.704834 93.069695 30934.546875 95.049309 2129.890137 95.085358 10490.099609 97.064575 13738.415039 97.101013 26656.306641 100.075523 3375.490479 101.107124 20629.804688 102.091148 10586.052734 107.085091 21825.583984 109.100792 7203.733887 110.059349 2416.973877 111.080551 8703.589844 111.09166 6834.283203 112.075401 11510.492188 114.565224 2336.292725 114.753883 1523.862915 120.080414 7121.716309 121.10154 12942.014648 123.117348 18599.205078 127.086723 11407.583984 128.070663 7509.625488 129.102448 442167.625 130.086273 300582.25 136.111404 6168.812988 143.094513 6304.269043 144.044159 2241.703125 145.049683 10616.426758 146.095917 2793.067139 147.112885 150649.328125 147.19754 1653.656738 149.060196 29492.982422 149.132355 21075.441406 155.08139 32060.410156 162.076263 2270.389404 164.107025 39307.582031 167.143799 24712.568359 171.126404 2497.531006 173.092651 15134.118164 184.16864 3270.342285 202.106079 20898.046875 210.111908 2828.056885 227.769012 1631.7323 243.146011 3063.189453 250.216721 25195.583984 277.226746 11794.381836 295.239532 26141.853516 296.222565 21079.457031 298.044708 3159.387695 313.070709 8256.667969 313.144287 6138.07666 313.192719 11135.693359 313.249359 267953.625 END IONS BEGIN IONS TITLE=CCMSLIB00016340292 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C15:0 (delta mass:224.2132) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NCCCCN INCHI=InChI=1S/C19H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(22)21-18-15-14-17-20/h2-18,20H2,1H3,(H,21,22) INCHIAUX=ULCOPHGZBDPFDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340292 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340292 SCANS=1887 76.153908 1786.099976 76.157524 6210.783691 81.07 93932.492188 83.08564 70771.453125 85.064743 3044.208008 85.09655 3076.183838 85.101227 56567.621094 85.106026 2946.921875 86.096436 58044.050781 87.026535 1611.16394 88.075737 3725.811768 89.1073 91045.101562 93.069725 1979.123779 93.411484 1582.71167 95.085487 167358.046875 97.101151 83127.90625 99.080223 2902.165527 102.091263 2016.28894 103.122818 3772.664307 109.101166 87126.585938 111.116745 86408.96875 111.30603 1518.174194 112.731293 1713.793335 113.107224 2453.744629 114.091248 41193.257812 120.135078 1430.722412 121.101326 1686.596436 123.108093 3155.151855 123.11673 70469.695312 125.132408 33359.796875 131.117828 37444.75 135.11705 2808.53125 137.132401 46527.125 141.127396 1586.60791 151.147919 35182.898438 156.138992 1971.5802 165.163651 7014.239746 176.503845 1712.944702 192.911469 3370.550781 207.210526 28443.271484 211.115906 1736.715088 211.206375 2686.549561 225.221237 26763.015625 242.222382 3616.555908 242.247589 100755.78125 248.900574 8555.422852 254.247742 42000.554688 266.912903 2423.517334 268.262756 18744.109375 271.27298 2090.984619 277.216156 15450.588867 280.620819 2919.976807 295.22879 13832.116211 296.294281 4496289.0 313.320709 3914441.75 314.337402 1751.619873 END IONS BEGIN IONS TITLE=CCMSLIB00016340293 PEPMASS=314.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C9:4 (delta mass:132.0574) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=C=CC=CC=CC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H19NO4/c1-2-3-4-5-6-7-8-17(21)19-16(18(22)23)13-14-9-11-15(20)12-10-14/h2-12,16,20H,1,13H2,(H,19,21)(H,22,23) INCHIAUX=OYOMSFGUKYQSSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340293 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340293 SCANS=1888 53.719006 1917.526245 55.018715 3687.305664 55.055111 10979.004883 56.050396 2402.152832 57.034286 4251.843262 57.070683 5865.953125 61.011559 2884.668213 62.060997 3373.585449 65.039352 3853.816406 67.055069 50417.164062 68.058464 3420.79541 69.070679 41639.90625 70.065941 4294.76123 70.07412 2118.24585 71.049965 11976.726562 71.086235 9650.064453 77.03936 6070.542969 79.054871 33819.410156 80.728188 2266.045898 81.033951 3309.641846 81.07061 87210.539062 82.073997 10946.015625 83.049843 15645.365234 83.086166 37098.90625 84.053185 2731.220459 85.029007 3631.518066 85.065392 18268.550781 86.060707 55916.957031 86.096924 22213.5 87.044594 2774.75415 91.054779 58648.96875 93.070473 64145.117188 94.073952 4257.182617 95.049706 20895.544922 95.086082 93274.15625 96.053383 2553.462402 96.089417 15090.433594 97.065231 36472.160156 97.101593 23847.443359 98.060402 2568.674072 98.06839 3351.341797 99.044502 14337.207031 99.081177 18391.71875 101.023621 10652.481445 101.060387 15833.544922 104.05294 2665.191162 105.042534 4698.431152 105.070351 461076.1875 105.101479 3309.862549 106.073822 15692.052734 107.049629 3959.084473 107.086014 66979.257812 108.081772 3172.579346 108.089493 14747.96875 109.065369 39279.027344 109.101608 65301.257812 110.068184 4050.833984 110.104691 4335.786621 111.044273 18293.611328 111.081017 32836.855469 111.116859 3977.813721 112.084099 4212.932129 113.059998 21947.876953 113.096558 9846.305664 115.075836 11515.123047 116.070847 11971.655273 116.107399 17495.972656 117.070351 11422.149414 119.049469 51912.019531 119.08596 39280.945312 120.081108 17552.486328 120.089012 5636.03125 121.065231 33219.171875 121.101479 83936.023438 121.109779 4747.287109 122.105156 18798.0 123.044373 62681.25 123.080757 47243.828125 123.117393 25905.970703 124.084305 12009.541016 125.059959 22285.964844 125.096565 21571.216797 126.100044 3719.321533 127.075363 20278.375 128.106277 2645.375 129.055405 3901.176758 129.06958 3853.925293 129.091324 2772.05249 131.050064 3012.443848 131.085938 21276.007812 133.031082 2978.630127 133.065262 15529.902344 133.10141 44450.535156 134.096146 4169.766602 134.105072 9993.787109 135.08075 15130.689453 135.117065 59792.011719 136.035187 14439.944336 136.075882 1211402.0 136.119629 26781.134766 137.060486 20032.339844 137.079666 22347.835938 137.096039 27668.083984 137.132919 5639.399414 139.075592 20104.935547 139.112213 15457.166016 141.055298 3790.765381 141.090973 5489.830078 143.071091 3248.325439 143.085449 4951.618164 143.107025 18493.773438 144.137665 2937.815918 145.101593 27001.138672 146.059937 4327.370117 146.10498 10728.751953 147.044281 42760.785156 147.080399 11047.69043 147.117126 41926.484375 148.120514 3964.557861 149.095947 24496.689453 149.13266 33158.625 150.136307 10788.501953 151.075592 16136.480469 151.112228 13806.165039 152.079941 3175.37793 153.055038 3788.608643 153.091415 17481.023438 153.127426 4093.476318 155.070206 5414.3125 155.083618 3743.17334 155.106476 8921.010742 156.04805 6151.900879 157.101151 12506.401367 159.080734 5342.498535 159.117111 26304.589844 160.120865 10063.683594 161.096375 10761.673828 161.132935 26204.953125 162.055878 2797.031494 162.100372 3375.964355 162.135818 10376.735352 163.075455 2787.565186 163.112167 19262.0625 163.148026 11128.19043 165.054855 661639.875 165.091431 14360.303711 165.12767 11441.766602 166.058792 20498.759766 166.085892 5779.587402 167.106705 13254.591797 169.086243 17348.662109 169.099472 3129.603027 170.089874 4276.845703 170.117203 5992.490723 171.10376 2606.329834 171.116364 22581.304688 172.120621 10166.286133 173.096039 3252.407715 173.132751 18539.056641 175.075821 3727.356689 175.111786 12865.207031 175.148468 16149.583984 176.152054 4854.964355 177.091232 4169.336426 177.127655 10261.519531 177.426407 2786.480957 178.031784 5291.76123 179.107162 15471.40918 179.142303 3130.007812 180.064911 4902.916504 180.102539 12198.651367 181.069763 4515.203613 181.086166 5476.132812 181.123764 3776.57959 182.081543 645977.0 183.084229 12745.274414 183.101517 6633.624023 183.117706 5395.895996 185.133087 15886.167969 186.136292 10431.37793 187.111771 4498.887207 187.148636 6109.790039 188.071243 4702.30957 189.074646 3930.594238 189.127838 5538.886719 191.107544 5513.32666 191.143356 5719.355469 193.123383 9801.557617 193.158844 6226.279785 197.117447 2919.703857 197.133331 11597.820312 198.040039 4214.600586 198.112885 371594.90625 198.149338 53736.0625 199.114136 5431.873535 199.148209 4869.4375 200.073883 3426.055176 200.149185 3512.514404 201.127655 3463.897705 203.142761 4842.498047 205.086243 3305.07666 205.122543 10714.470703 207.138962 4736.61377 209.116135 4913.922852 212.201248 23554.109375 213.129059 4369.425781 214.131042 4305.672363 215.143433 13998.041992 216.123367 167447.671875 217.123291 10126.035156 217.160065 3835.115967 217.19487 4291.764648 219.138382 12120.265625 220.108414 30165.634766 221.116745 5006.907227 221.1539 9659.255859 223.181366 3011.685791 229.060715 3681.028564 231.137909 10813.52832 232.141724 13833.8125 233.116898 4891.278809 233.153427 18749.257812 237.09111 20778.6875 237.11264 5079.509766 238.094528 25747.414062 241.194931 5789.369141 243.138016 21500.707031 249.148758 5344.008789 249.186691 3354.496338 250.150513 10946.856445 250.181076 11878.508789 251.127991 5990.448242 253.195572 9518.681641 254.121689 17145.697266 257.056519 10615.351562 259.169037 3240.794678 259.208008 5057.766113 260.136841 5085.068359 260.16983 3788.941406 260.210327 4105.158691 261.14917 23654.855469 261.185883 3390.399414 266.11438 14307.920898 267.121002 3984.864502 267.210907 5461.84668 268.111267 14452.30957 268.136505 21692.822266 268.190979 39695.539062 268.215332 5518.01123 269.188599 5911.119141 271.205048 3154.520508 277.145325 4278.212891 277.180023 2872.038574 277.216919 16983.044922 278.147675 7766.537109 278.17395 3501.390625 278.219177 17309.779297 279.159241 12977.68457 295.207977 4273.834473 296.097656 3177.054443 296.135101 4217.362793 296.185852 119075.171875 296.218964 4074.030029 297.188171 5302.891602 313.21637 16017.572266 314.047516 35871.691406 314.143372 3710.632812 314.195679 43111.523438 314.22702 4181.733398 315.089752 3031.64624 315.131226 3125.133789 END IONS BEGIN IONS TITLE=CCMSLIB00016340294 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C11:1 (delta mass:166.1347) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C16H27NO5/c1-2-3-4-5-6-7-8-9-10-14(18)17-13(16(21)22)11-12-15(19)20/h9-10,13H,2-8,11-12H2,1H3,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=IFCSMZAZACIHFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340294 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340294 SCANS=1889 55.054676 9798.499023 55.835232 1046.877686 57.033707 1075.202026 57.070339 7709.145508 60.081051 2617.206543 60.473522 1057.048096 61.040031 14986.457031 67.054497 2688.254883 67.204262 927.069885 69.033607 1514.230713 69.070114 16208.022461 71.049393 1040.842285 72.231255 1287.08606 73.02877 1190.488403 78.769867 996.909119 79.054482 1038.639038 81.069954 14176.071289 83.049248 1139.155029 83.085571 34855.328125 84.044426 55548.890625 84.08094 1811.358276 84.088943 1332.290894 85.028397 48006.625 85.06498 1208.299683 89.706268 1245.837524 89.999336 1002.690796 93.069809 17504.203125 93.526123 1071.433105 95.085449 7567.056641 97.064682 7569.418945 97.101036 6844.108398 98.975449 2691.462402 102.05484 54183.226562 105.033661 1578.737671 107.085388 13651.626953 109.100906 5698.988281 111.08046 7427.82373 116.985748 1633.225342 119.084999 1477.767456 121.101112 7159.538574 125.481674 1133.455566 130.04982 119713.726562 131.08522 1789.011108 133.065002 1233.166992 135.116318 1269.28894 146.567307 1145.001831 147.116791 1372.541016 148.060333 161318.296875 149.060028 10472.381836 149.132462 34335.144531 153.127563 1892.335083 166.23143 1116.863403 167.142838 17654.613281 171.137451 1555.282349 173.131348 1361.615845 190.986542 2173.605957 199.752762 1082.315308 208.995956 1305.406128 231.173767 1633.557739 232.995834 2268.855713 252.634109 1799.122681 255.158859 7519.116699 264.639648 1363.463013 268.190735 1319.724854 273.645508 5086.658691 314.194946 23385.064453 314.231598 16646.244141 315.197662 1776.418579 315.233826 1289.527466 END IONS BEGIN IONS TITLE=CCMSLIB00016340295 PEPMASS=314.231 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C13:1 (delta mass:194.1651) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H31NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h12-14,16,19H,3-11H2,1-2H3,(H,18,20)(H,21,22)/t14-,16+/m1/s1 INCHIAUX=RAGUGFQLMNSFCG-ZBFHGGJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340295 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340295 SCANS=1890 55.05191 6635.446289 55.0546 130668.078125 56.049755 535836.0625 57.033688 33595.203125 57.070107 9041.745117 58.065224 7226.325195 58.780617 3563.538818 60.044575 8908.123047 65.91066 2846.2146 67.054115 77283.421875 68.31002 3559.717773 69.069771 134200.15625 70.065392 5029.455078 71.049149 4717.954102 71.085518 3906.140625 73.065048 13996.572266 74.060242 1512031.125 79.054123 55946.074219 81.070045 162625.890625 83.08503 92277.78125 84.044296 57925.484375 84.080872 16210.240234 85.064987 5225.804688 88.038582 3938.394531 93.069458 79974.695312 95.085197 277057.125 97.064499 15109.282227 97.100838 59397.914062 98.285942 4244.029297 99.080032 8249.012695 102.054741 1493143.875 105.069389 4958.192383 106.049782 31653.904297 107.084885 64893.089844 109.100601 87185.984375 111.08033 16085.943359 111.116989 7094.527832 114.564995 3467.63501 120.06517 3158923.5 121.101341 114601.570312 123.11573 42834.742188 125.096039 13945.223633 131.085281 4859.538574 133.101242 3439.303711 135.116302 58646.71875 144.056992 4474.462891 145.041107 7338.562988 149.132065 4553.307617 167.059448 19118.833984 168.057236 7882.663086 177.162842 68928.3125 185.069794 113844.445312 195.17305 28963.441406 202.105743 8403.460938 213.065598 84959.4375 216.122192 4574.18457 250.095169 19610.0625 250.215729 26608.128906 268.108459 40270.113281 268.224854 35844.40625 296.10144 20120.1875 296.188477 7665.966309 296.221558 116965.664062 314.107666 119820.867188 314.192261 5445.561523 314.22876 139546.140625 315.102844 18880.548828 333.467377 3776.559326 END IONS BEGIN IONS TITLE=CCMSLIB00016340296 PEPMASS=314.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C14:1 (delta mass:208.1837) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C17H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)18-15(14-19)17(21)22/h12-13,15,19H,2-11,14H2,1H3,(H,18,20)(H,21,22) INCHIAUX=HUVFVWMUNLBLEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340296 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340296 SCANS=1891 79.052635 669.881042 79.053307 2958.564941 79.05397 7173.187988 79.054634 11622.496094 79.055305 12872.348633 79.055969 8766.577148 79.056633 4445.083008 79.057304 975.540466 81.067017 1360.730591 81.067703 1669.944824 81.068398 6233.736328 81.069092 23008.634766 81.069786 45921.664062 81.070473 69264.796875 81.071167 65266.621094 81.071861 40853.554688 81.072556 18389.466797 81.073242 4775.361816 81.073936 1298.843262 83.083229 577.84967 83.083946 3738.490234 83.084663 13833.253906 83.085381 27771.730469 83.086098 42397.070312 83.086815 41648.0625 83.08754 26661.804688 83.088257 12596.923828 83.088974 2979.074219 83.089691 277.516205 85.063782 1618.453369 85.064522 3901.734131 85.065269 5710.354492 85.06601 5702.948242 85.066757 4057.637939 85.067505 2032.868896 87.079819 1302.485962 87.080589 2197.711182 87.08136 2650.564453 87.08213 2436.596191 87.082901 1617.211914 88.03717 21188.074219 88.037956 80269.429688 88.038734 201855.109375 88.03952 333430.25 88.040306 387408.15625 88.041092 274863.53125 88.04187 149485.484375 88.042656 46294.316406 88.043442 14338.994141 88.04422 8343.704102 88.045006 6111.358887 88.045792 1677.748291 88.046577 500.670807 90.934433 1219.599365 90.935257 2321.543701 90.936073 2963.885254 90.936897 2639.281006 90.937721 1529.357544 93.066933 1124.053833 93.06778 2489.259277 93.068634 8291.005859 93.069489 17050.265625 93.070335 26069.404297 93.07119 25473.621094 93.072044 16217.445312 93.072891 7589.041016 93.073746 1974.282471 93.074593 340.142731 95.081528 3572.246582 95.082413 4233.473633 95.08329 13785.853516 95.084167 49820.640625 95.085052 101995.5 95.08593 156780.28125 95.086807 154120.484375 95.087685 98725.8125 95.08857 46829.449219 95.089447 13320.458984 95.090324 4619.036133 95.091202 3985.710693 95.092087 2355.590332 95.092964 1663.133911 95.093842 403.403687 96.050941 1441.533936 96.051834 2467.212158 96.052727 2905.154297 96.053619 2491.48291 96.054512 1579.429688 97.062447 634.476135 97.063354 3407.149658 97.064262 7285.741699 97.06517 11287.306641 97.066071 11756.749023 97.066978 7994.124512 97.067886 4195.459473 97.068794 1051.031494 97.097687 97.057068 97.098595 1937.998413 97.099503 9345.032227 97.100403 21027.511719 97.101311 33512.730469 97.102219 35379.144531 97.103127 23727.460938 97.104034 12244.613281 97.104942 3729.310791 97.10585 1066.341553 99.077843 681.075378 99.078773 2160.505371 99.079712 4431.111328 99.080643 6362.611816 99.081581 6855.479004 99.08252 5662.436035 99.08345 3507.790283 99.084389 1570.626099 101.576775 1314.173584 101.577751 2260.251709 101.57872 2590.716309 101.579689 2179.105713 101.580666 1279.450806 102.053276 931.242493 102.054253 2432.617432 102.055229 3842.35083 102.056213 4102.974609 102.05719 2946.368164 102.058167 1345.666992 106.041733 9816.923828 106.042763 24577.578125 106.0438 50870.507812 106.044838 77738.476562 106.045876 89911.773438 106.046913 268971.34375 106.047943 969010.75 106.048981 2083231.625 106.050018 3282788.5 106.051056 3403164.75 106.052086 2241984.0 106.053123 1122661.25 106.054161 330340.21875 106.055199 111070.53125 106.056236 83196.15625 106.057266 54992.265625 106.058304 20845.664062 106.059341 9311.823242 106.872093 1153.92334 106.873138 2072.836426 106.874191 2615.697754 106.875237 2469.0 106.876282 1662.959961 107.082054 933.436523 107.083107 4089.123291 107.08416 12839.708984 107.085213 22473.705078 107.086266 29501.755859 107.087311 22913.740234 107.088364 13246.810547 107.089417 4171.381348 107.090469 724.123108 109.094208 426.915283 109.095291 1658.86377 109.096367 2040.586426 109.09745 5337.522461 109.098534 21304.003906 109.099609 68875.125 109.100693 122462.421875 109.101776 166148.328125 109.102859 135732.515625 109.103935 80775.742188 109.105019 29816.884766 109.106102 8500.505859 109.107178 3090.813232 109.108261 2006.830078 111.07708 421.037872 111.078194 1484.591919 111.0793 4487.785645 111.080414 7387.740234 111.08152 8429.974609 111.082634 6025.133301 111.083748 2519.393311 111.084854 1011.151489 111.113731 1279.393799 111.114845 3565.634766 111.115952 7293.028809 111.117065 11216.237305 111.118179 11430.484375 111.119286 7506.73291 111.120399 3625.149414 111.121513 1212.876343 120.060844 250.620285 120.062088 1920.434814 120.063339 7553.117188 120.064583 13843.666016 120.065834 18744.599609 120.067078 14893.80957 120.068329 8623.46875 120.06958 2863.929932 120.070824 602.663208 120.502762 1487.347778 120.504021 2404.569824 120.505272 2741.151367 120.506531 2155.996582 120.507782 1011.568176 121.09584 936.325562 121.097107 3674.635254 121.098373 15076.456055 121.099632 36589.382812 121.100899 59957.800781 121.102165 67620.335938 121.103424 46906.644531 121.104691 25053.339844 121.105957 7313.539062 121.107216 1642.658569 121.108482 616.466553 123.111343 271.204224 123.11264 1625.760376 123.113937 7265.99707 123.115227 17683.976562 123.116524 29041.644531 123.117821 32267.267578 123.119118 21940.011719 123.120415 11355.324219 123.121712 3264.428711 123.123001 927.320923 130.211792 1650.03833 130.213211 2268.147949 130.214615 2551.382324 130.216034 2235.013184 130.217438 1324.527832 135.107697 1205.173462 135.109177 2195.775391 135.110672 2364.829834 135.112167 8939.391602 135.113647 34687.039062 135.115143 73232.0625 135.116623 114305.1875 135.118118 114826.804688 135.119614 74456.53125 135.121094 36416.566406 135.122589 10853.867188 135.124084 4096.242188 135.125565 3311.668457 135.12706 2394.685791 135.128555 2150.076172 137.129181 845.487793 137.130707 2432.863525 137.132233 4095.466553 137.133743 4517.630371 137.135269 3365.908203 137.136795 1607.525391 139.109085 2034.510986 139.110641 3791.998291 139.112198 4596.720215 139.113754 3845.866699 139.115311 2142.293701 139.116867 618.563416 147.967407 1415.859375 147.969116 2151.23877 147.970825 2458.304688 147.972534 2128.972412 147.974243 1293.547119 149.126541 642.083557 149.128265 4283.708984 149.130005 11792.666992 149.131729 19961.117188 149.133453 23947.132812 149.135178 17374.34375 149.136902 9561.797852 149.138641 2814.868896 149.140366 323.87619 151.1436 920.476013 151.14537 2187.534668 151.147125 3482.917236 151.148895 3983.666748 151.15065 3272.692871 151.15242 1795.01355 153.124496 1495.220337 153.126282 2873.464844 153.128082 3725.25708 153.129883 3488.529541 153.131683 2318.157471 153.133484 1000.968079 163.145065 1842.194946 163.147034 3243.349854 163.149017 4025.754395 163.150986 3737.91748 163.152969 2553.924561 163.154938 1203.577881 191.16832 331.513763 191.170837 2218.741211 191.17334 9337.277344 191.175842 22439.849609 191.17836 36717.078125 191.180862 41290.035156 191.183365 28501.162109 191.185883 14982.831055 191.188385 4096.86377 191.190887 617.901245 203.789658 1731.03125 203.792404 2581.794434 203.795166 2922.390137 203.797928 2525.425049 203.80069 1557.844971 209.178314 355.063538 209.181183 3408.893311 209.184052 13731.97168 209.18692 27254.873047 209.189789 40647.230469 209.192657 37496.855469 209.195526 23231.550781 209.198395 10036.255859 209.201263 2617.009033 209.204132 736.921204 233.183304 1432.277344 233.186676 2610.34082 233.190048 3079.17334 233.193436 2452.362549 233.196808 1220.880005 250.205017 1199.79834 250.208771 6143.256348 250.21254 11703.90332 250.216293 16333.624023 250.220047 13363.726562 250.223801 7871.634277 250.227554 2825.643311 250.231308 733.194519 256.692291 1628.335693 256.696198 2753.344971 256.700104 3140.462646 256.70401 2522.536133 256.707916 1352.893066 268.210388 697.679077 268.214539 2945.16333 268.218719 10421.305664 268.22287 19571.972656 268.227051 28076.910156 268.231201 24932.152344 268.235382 15235.639648 268.239532 6371.935547 268.243713 1519.474487 296.204102 4868.009277 296.208923 19181.283203 296.213776 53704.183594 296.218597 90743.4375 296.22345 111728.390625 296.228271 82568.609375 296.233124 46561.375 296.237946 14530.867188 296.242767 3761.14917 296.24762 1340.384155 297.187958 339.820831 297.19281 2754.388184 297.197662 7920.299316 297.202545 13489.81543 297.207397 16096.073242 297.21225 11561.785156 297.217102 6287.236816 297.221985 1766.2948 297.226837 269.713562 301.213379 1407.536743 301.218323 2784.648682 301.223297 3829.188477 301.228241 3854.521729 301.233215 2780.464355 301.238159 1325.651489 314.187469 1029.736572 314.192749 1724.122437 314.198029 4415.525879 314.203308 8279.975586 314.208588 9176.852539 314.213867 29777.609375 314.219147 112369.75 314.224426 260689.015625 314.229706 421650.71875 314.235016 464512.75 314.240295 318180.0 314.245575 167441.453125 314.250854 50762.136719 314.256134 15903.847656 314.261414 9959.214844 314.266693 6576.487305 314.272003 2089.643066 314.277283 747.434509 END IONS BEGIN IONS TITLE=CCMSLIB00016340297 PEPMASS=314.268 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C12:0 (delta mass:182.1661) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C18H35NO3/c1-4-5-6-7-8-9-10-11-12-13-17(20)19-16(18(21)22)14-15(2)3/h15-16H,4-14H2,1-3H3,(H,19,20)(H,21,22) INCHIAUX=CDOCNWRWMUMCLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340297 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340297 SCANS=1892 55.054756 98716.8125 56.049973 7848.761719 57.070366 1214688.5 58.073746 13401.130859 60.382782 8887.301758 60.522686 12904.732422 60.52536 23589.015625 67.054596 192345.046875 69.070267 207557.671875 70.065575 12517.149414 71.085823 789807.0625 71.278442 11451.116211 81.070068 296546.21875 83.085716 268515.84375 85.065361 16564.96875 85.096046 18237.724609 85.101311 578675.3125 86.096535 21631084.0 87.093964 39488.203125 87.099747 485516.84375 93.070053 15633.338867 95.085579 889260.8125 96.089027 18781.820312 97.101341 119625.289062 99.116859 23209.494141 109.093658 17459.150391 109.10125 545447.4375 123.116783 144753.953125 132.101959 15170284.0 133.105515 423203.1875 149.059692 64483.714844 165.163895 57124.976562 183.174408 326761.625 227.922028 14255.827148 257.639099 12198.329102 268.263306 277080.625 269.264923 13470.963867 295.225006 10949.013672 296.258057 62215.765625 314.268127 135154.28125 338.078308 10202.673828 END IONS BEGIN IONS TITLE=CCMSLIB00016340298 PEPMASS=314.269 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C15:0 (delta mass:224.2137) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16(2)18(21)22/h16H,3-15H2,1-2H3,(H,19,20)(H,21,22)/t16-/m0/s1 INCHIAUX=VOQZXMRDPMEGKJ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340298 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340298 SCANS=1893 90.055504 41447.976562 91.055061 1875.684326 95.085907 2445.914062 119.53904 1370.815186 127.688675 1333.599243 129.575989 1273.232056 132.102066 20080.785156 181.341782 1404.152588 184.120789 1593.661255 254.196991 4096.986816 296.330994 1841.075806 314.180756 4297.690918 314.218628 4253.293457 314.247559 3825.982178 END IONS BEGIN IONS TITLE=CCMSLIB00016340300 PEPMASS=314.269 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C15:0 (delta mass:224.2139) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16(2)18(21)22/h16H,3-15H2,1-2H3,(H,19,20)(H,21,22)/t16-/m0/s1 INCHIAUX=VOQZXMRDPMEGKJ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340300 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340300 SCANS=1895 79.054939 13383.584961 81.070526 93399.859375 82.07386 3974.901611 83.086136 39702.769531 85.065346 5494.994141 85.101822 39380.851562 86.097054 3255.10791 90.055588 957461.0625 91.055031 4144.6875 93.070457 19015.716797 95.04969 6932.498047 95.08609 133034.78125 96.089348 4401.668945 97.065239 4410.90918 97.101654 41193.976562 99.081024 6524.423828 104.071114 21342.511719 105.070366 5061.850586 107.085953 22643.578125 109.065208 4980.759277 109.101624 66514.789062 110.104919 3880.623779 111.080917 3448.23999 111.11718 23331.386719 119.085876 8778.59668 121.101562 28201.144531 123.080956 3734.896973 123.117172 40834.164062 125.096649 5769.899414 125.132889 9271.821289 126.25666 2720.640381 131.085739 7489.995117 133.101532 8919.069336 134.10498 4109.808594 135.080948 6976.949219 135.116898 19381.416016 135.222 2303.603271 137.095734 3950.327881 137.132629 26648.496094 139.111984 5183.341309 141.127655 10844.646484 145.101395 5925.553223 147.116867 7834.44043 149.096176 14620.024414 149.132721 10926.089844 151.112305 5927.150879 151.148315 9505.922852 153.091354 2731.918701 153.127655 3084.938232 155.143188 43594.703125 159.117462 8344.665039 161.132751 7889.956543 163.148926 5928.476562 165.12822 4131.344727 165.164871 2735.179443 167.141022 2546.111328 169.122818 4421.854004 169.159058 11008.094727 173.132172 4574.81543 186.072357 2691.671631 186.100479 3700.524902 187.148621 5033.684082 195.17485 3549.407471 198.895889 2869.157715 198.914246 2694.483643 218.198151 3857.653076 219.211151 8605.992188 233.227036 5238.188477 236.21022 2937.808594 243.210922 21586.068359 259.740417 2671.165283 261.221375 52720.523438 268.262695 3491.539062 278.220825 12449.317383 279.232056 224406.0 281.924438 3230.740967 296.229675 11227.169922 296.260468 3640.258789 297.242645 81537.476562 300.226379 6784.511719 314.180939 5666.078613 314.269531 15845.97168 314.340454 5796.065918 END IONS BEGIN IONS TITLE=CCMSLIB00016340301 PEPMASS=314.269 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C15:0 (delta mass:224.2139) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16(2)18(21)22/h16H,3-15H2,1-2H3,(H,19,20)(H,21,22)/t16-/m0/s1 INCHIAUX=VOQZXMRDPMEGKJ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340301 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340301 SCANS=1896 79.054359 12452.061523 80.769547 13715.986328 81.070435 306778.6875 83.086021 279700.3125 85.065201 27903.560547 85.101639 519949.96875 86.060669 52650.128906 89.060425 10426.40918 90.055397 41678632.0 93.070206 13833.698242 95.085899 983448.125 97.10144 124013.085938 99.117012 29010.648438 104.070763 31444.351562 109.10144 683246.0 121.1007 17870.583984 123.117088 156164.71875 132.101898 20664234.0 133.100449 11079.0625 165.164001 58514.066406 171.117157 11379.53125 183.174286 608672.0 212.151733 14439.920898 226.215439 50480.492188 254.211472 3337437.75 272.221649 2031302.375 272.247894 33759.113281 297.274963 15265.720703 314.211487 27458.523438 314.266937 464243.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016340302 PEPMASS=314.269 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C15:0 (delta mass:224.2141) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16(2)18(21)22/h16H,3-15H2,1-2H3,(H,19,20)(H,21,22)/t16-/m0/s1 INCHIAUX=VOQZXMRDPMEGKJ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340302 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340302 SCANS=1897 80.62674 1168.189087 81.070213 2927.674316 83.085785 3485.956299 85.101402 2511.658691 89.059578 1557.713257 90.055092 157102.328125 93.069908 1636.955078 95.085495 8423.185547 97.064629 3640.674561 97.101036 1904.074585 107.085266 2444.523438 109.064697 3105.990967 109.101463 10050.124023 111.04435 3277.723633 111.080528 2235.755371 121.101204 3448.989502 123.080696 4175.001953 123.116692 4301.204102 125.096382 2497.587402 132.102036 82784.203125 135.116287 2492.282715 137.09613 4018.520752 137.132812 2277.930908 139.112015 2406.165039 149.132584 2272.904297 151.111847 1709.238159 155.106918 2676.438721 165.091034 2252.743896 167.10611 2942.64502 169.086487 1879.214111 183.17572 1761.91626 191.107635 1737.441772 209.116196 2005.365967 219.174057 1732.700195 254.211395 12673.499023 261.185699 2513.130859 261.221252 2516.250488 272.223755 8691.624023 279.122711 2508.027832 279.19812 4204.072266 279.232452 10596.78125 282.243225 3505.411377 285.647247 1361.001465 297.134125 2039.82373 297.170105 2131.671143 297.24234 2684.526123 297.278046 1758.637451 314.164429 3263.692383 314.268921 2240.258057 314.341156 27884.326172 314.37442 2161.269043 328.136444 1595.528198 END IONS BEGIN IONS TITLE=CCMSLIB00016340303 PEPMASS=314.27 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C15:0 (delta mass:224.2146) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16(2)18(21)22/h16H,3-15H2,1-2H3,(H,19,20)(H,21,22)/t16-/m0/s1 INCHIAUX=VOQZXMRDPMEGKJ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340303 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340303 SCANS=1898 54.321735 2033.341431 54.51046 2006.839844 55.055149 25484.976562 57.070782 168269.140625 64.053642 1956.565796 67.055069 53421.480469 69.07074 116268.914062 69.428062 2202.937012 71.086365 133893.1875 71.873901 2019.550537 73.71344 2311.20874 76.839935 2772.814697 77.115562 2005.765259 79.054893 2841.505615 79.999916 2605.597168 80.182854 2564.418945 81.070656 139720.0 82.800629 2284.908203 83.086288 87722.796875 85.065483 4582.128418 85.101921 91305.515625 89.336472 1893.474365 90.055702 2756919.5 90.184212 2090.662354 90.830498 2154.864746 91.777611 2467.306396 94.401024 2402.453125 95.086182 166269.71875 97.101837 73778.398438 109.101753 94576.164062 111.117409 49937.746094 122.934311 2394.531006 123.117416 58345.34375 125.133018 18063.550781 125.59346 1856.595947 133.74411 2142.915039 137.132812 31796.009766 139.121078 2147.901611 143.436722 2374.086182 150.933929 2420.027588 151.148361 13525.705078 167.767044 2481.118164 176.441437 2429.87915 206.48674 2202.963379 207.211319 3578.738037 225.222 4348.053711 230.804688 2461.749023 253.703217 2595.380859 254.929596 2410.578125 256.606506 2391.469971 296.259247 3210.612793 304.345184 2619.245605 308.893951 2221.279541 314.270142 28768.5625 318.492188 2482.480225 END IONS BEGIN IONS TITLE=CCMSLIB00016340304 PEPMASS=314.27 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C15:0 (delta mass:224.215) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16(2)18(21)22/h16H,3-15H2,1-2H3,(H,19,20)(H,21,22)/t16-/m0/s1 INCHIAUX=VOQZXMRDPMEGKJ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340304 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340304 SCANS=1899 51.183662 1301.128662 51.773418 1170.141846 53.093227 1403.571777 55.054863 6290.243652 57.07058 15044.236328 64.698044 5722.657715 64.701759 6768.738281 67.054749 10384.673828 69.033852 3024.76709 69.07048 22095.429688 71.049606 2339.877686 71.086266 10240.179688 75.115608 1229.925903 79.054611 10171.099609 81.033958 19444.041016 81.070312 27473.136719 83.049553 2212.650391 83.085876 8687.958984 85.101486 6332.896484 90.055313 244341.21875 91.054016 3234.339355 91.059113 2339.949951 93.070198 27339.732422 93.594147 1559.863403 95.049438 27367.275391 95.085739 32401.230469 97.065201 10377.904297 97.101364 2840.242432 105.070045 17919.480469 107.049492 5564.130859 107.085724 37195.886719 108.134918 1209.092407 109.065201 10375.483398 109.101479 28074.353516 111.080246 2805.43042 117.070206 2293.070312 119.049156 1566.17627 119.085503 22804.949219 120.694893 1315.789062 121.064606 8569.000977 121.101219 27861.638672 123.044319 1676.738647 123.080521 3475.350342 123.116493 6704.72168 125.059517 17717.763672 129.070129 1912.325073 131.085449 11060.711914 132.101913 57682.917969 133.064819 2191.723877 133.100647 18443.537109 135.080505 7362.209961 135.116653 13819.424805 137.059952 2914.198975 137.096222 2563.175537 139.075195 9060.558594 141.609161 1539.361938 143.085403 7540.441406 145.064636 2050.831299 145.101379 13831.352539 147.080444 7080.646973 147.116547 15062.960938 149.09549 7067.139648 149.132233 7262.749023 151.075302 1877.146606 151.11142 2296.85498 153.090775 6226.368164 157.101151 8001.67041 159.079865 2807.343262 159.116638 9587.722656 161.095764 8889.301758 161.13208 10695.243164 163.112045 3116.777344 167.107941 1541.954468 169.100342 2384.068848 171.116501 7306.423828 173.095383 1612.203491 173.132263 9190.806641 175.111832 6603.177246 175.147934 38500.972656 177.162872 2024.719482 179.106445 2745.824707 181.100021 2716.325195 183.117004 5349.699707 183.174713 1788.32312 185.096405 2086.731201 185.131897 7982.933105 186.101349 1271.836304 187.111008 2148.817627 187.148087 3336.082764 189.127304 1579.817871 191.106049 2752.218506 195.116409 7277.559082 197.131912 2948.211914 199.111511 3479.961914 199.147888 3410.706543 200.114883 1603.795044 201.126205 3053.544189 201.163956 1502.995483 203.142578 2849.369629 203.179825 2756.217285 205.122406 7779.841797 209.132095 5745.621582 211.147491 2674.113281 213.12709 6051.625 213.163025 2766.1875 214.871704 1993.373901 215.106155 2313.152344 217.122208 5432.363281 218.86763 16171.43457 219.868271 2139.032471 221.153275 31090.384766 225.163437 7784.938965 227.143387 2107.046143 227.178207 1718.73877 231.819595 1363.525024 241.122223 2059.527832 241.158188 2812.802246 241.194595 3062.883545 245.046158 6091.646973 247.041458 1818.409912 251.178299 10936.561523 255.210846 2960.099121 258.861298 1677.719604 267.173859 5750.737305 268.177887 7688.462891 269.189514 23635.439453 279.174133 2144.480713 291.053833 1983.195557 291.841461 1710.292358 297.184814 10240.648438 308.899048 7901.092773 314.182251 3336.239258 315.196136 21924.275391 315.230042 3008.767334 END IONS BEGIN IONS TITLE=CCMSLIB00016340305 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Asparagine-C12:0 (delta mass:182.1675) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C16H30N2O4/c1-2-3-4-5-6-7-8-9-10-11-15(20)18-13(16(21)22)12-14(17)19/h13H,2-12H2,1H3,(H2,17,19)(H,18,20)(H,21,22) INCHIAUX=GDJYINIIGLKESK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340305 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340305 SCANS=1900 81.070091 380549.21875 83.085724 513019.375 85.065002 18171.275391 85.101357 700891.3125 87.034821 12653.629883 87.055443 4086583.5 88.039436 4106401.75 88.075874 29742.527344 95.085609 1430078.875 97.101295 188288.703125 98.023735 165243.0625 99.007721 87952.414062 99.080765 15072.063477 99.116798 41911.410156 101.935837 12789.710938 102.091545 28516.019531 105.033531 26539.537109 109.10128 1038441.5 115.050491 33667.738281 116.034302 665243.875 123.116814 277050.6875 133.060852 8101496.0 149.059875 126463.078125 152.052917 31606.578125 156.546921 14837.00293 165.164047 145225.484375 182.190506 38531.015625 183.174484 2405285.75 200.200897 1015300.875 270.20697 51131.851562 271.089874 59399.394531 279.595703 14186.147461 280.190857 65994.429688 297.217987 49561.792969 298.201508 3737271.75 315.026031 14651.475586 315.227783 159893.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016340306 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C9:0 (delta mass:140.1202) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H30N4O3/c1-2-3-4-5-6-7-10-13(20)19-12(14(21)22)9-8-11-18-15(16)17/h12H,2-11H2,1H3,(H,19,20)(H,21,22)(H4,16,17,18) INCHIAUX=CZJIQOGWFCTRPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340306 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340306 SCANS=1901 51.0229 1223.022339 51.188332 1398.488647 53.038395 1747.239136 55.017807 8003.301758 55.020245 1171.504395 55.054451 28553.193359 56.049744 48857.09375 57.033295 8906.425781 57.070156 22285.5 58.064957 6729.612793 59.049034 3218.685303 60.044147 2858.546631 60.055801 45903.390625 60.080585 3338.595947 61.039822 26545.953125 67.05426 75605.0625 68.057304 2281.10791 69.033546 10808.786133 69.036362 1548.270386 69.069901 62061.703125 70.028664 1541.492065 70.065125 166288.59375 70.983101 1378.637573 71.049118 42222.683594 71.067909 6545.349609 71.08548 25988.042969 72.043983 2524.412598 72.080734 33963.347656 72.412331 1339.902832 73.027962 3136.328369 73.039177 2229.459473 73.06411 2186.748535 74.023262 2602.253662 74.059471 6998.716309 74.096123 1961.130249 76.039268 65280.847656 77.038162 1646.166382 79.054245 22444.083984 81.033127 1851.50647 81.069817 146630.71875 81.128433 1271.224731 82.02816 6266.401367 82.064476 9546.650391 82.073143 11269.273438 83.04908 23739.693359 83.085411 41230.027344 84.044319 238428.75 84.051674 6169.623535 84.080704 22624.205078 85.028328 14057.74707 85.047081 9111.488281 85.060143 2350.128174 85.06469 45836.914062 85.075394 6605.656738 86.059921 73763.617188 86.096268 10557.9375 87.043999 16706.835938 87.063171 1545.922729 88.075218 3393.607422 89.059258 6921.956543 90.054672 3409.323486 91.054077 21330.833984 93.064392 2339.42041 93.069817 51944.175781 94.064957 5008.770996 94.072784 3315.384521 95.043709 1448.03479 95.049095 32056.091797 95.059662 9444.03418 95.085411 142090.640625 96.043777 2231.706787 96.088448 8740.71582 97.028694 1580.956543 97.039177 5717.578613 97.064728 34712.363281 97.075768 11722.861328 97.101044 28861.328125 98.059952 67019.875 98.095856 5424.037598 99.043983 37292.183594 99.054214 5491.461426 99.062569 3074.343994 99.080368 26807.175781 99.090866 2705.812744 100.038979 6801.953125 100.075699 13314.099609 101.023285 36459.835938 101.059654 28573.976562 102.054893 87942.109375 102.090836 3278.943115 105.026825 2007.93335 105.033401 48966.15625 105.063568 1893.759888 105.069809 37695.019531 106.036194 2307.749268 106.048744 1640.763306 107.048752 9055.325195 107.085388 56089.628906 108.080696 2344.4021 108.088402 6715.327637 109.064728 38419.75 109.101112 84059.703125 110.059937 2954.849365 110.096367 2687.525635 110.104362 8426.661133 111.043999 34824.515625 111.055069 8081.240723 111.073822 1982.656616 111.080437 38995.066406 111.116226 6738.624023 112.07518 79518.34375 112.08638 103360.03125 112.111465 2134.484619 113.059479 15232.077148 113.070877 44692.480469 113.078362 3686.132324 113.095894 6098.62793 114.054337 9430.839844 114.061653 1552.311768 114.090446 1897.634521 114.102516 42612.460938 115.038658 7191.666992 115.074471 2196.870117 115.086487 124878.546875 116.070496 169110.484375 117.069313 3516.325928 119.033493 3402.247314 119.085648 25642.560547 120.0802 2303.699463 120.08802 1395.297241 121.028641 1621.774658 121.039162 5947.317871 121.064667 26352.951172 121.092918 2345.214844 121.101013 42575.941406 122.095978 2281.413818 122.104233 7157.450195 123.044151 2388.392822 123.080193 36600.71875 123.116638 34523.152344 124.075218 2755.025146 124.083878 2466.47168 125.059784 16284.884766 125.087044 2221.431641 125.095894 41590.902344 126.054108 2198.490967 126.090683 7573.737793 126.099236 2545.870117 126.127419 5888.745605 127.039474 1818.248291 127.049805 3572.709229 127.066071 2821.182373 127.075134 57222.589844 127.11129 6893.666016 128.061279 2256.807129 128.070175 25928.044922 128.078659 2935.111572 128.106506 6819.246582 128.143311 11834.603516 129.04657 1660.329712 129.054581 21582.410156 129.069626 2016.105469 129.090805 2901.331543 130.049515 6018.884277 130.085953 16503.222656 130.097122 33217.6875 130.122665 2429.164307 131.085526 22048.65625 132.028763 2192.136475 132.102158 2136.046387 133.064255 8431.271484 133.086563 1778.887939 133.101273 64998.617188 134.05928 1716.465698 134.104034 8038.357422 135.080795 17168.699219 135.116714 42252.414062 136.11998 3127.392822 137.059387 8643.150391 137.095947 21642.898438 137.132309 18170.279297 138.054947 10827.725586 138.09079 5484.100098 138.100494 2232.0271 138.136337 1642.661987 139.049896 1696.562866 139.075195 16317.571289 139.111465 16700.619141 140.081406 5667.954102 140.107132 10103.839844 140.14389 4806.547852 141.055466 2461.31958 141.066345 6361.053223 141.090759 20591.839844 141.127258 34990.671875 142.08577 3271.727051 142.121689 2998.637939 142.15863 13929.807617 143.069733 7447.17334 143.084824 8527.801758 143.106308 3156.399414 144.065109 3631.32666 144.101593 2014.868164 144.138351 12645.017578 145.063828 1539.168457 145.087387 3959.234131 145.100845 25128.529297 146.060623 1631.822632 147.065857 11255.511719 147.080368 11950.553711 147.11644 26859.736328 148.052002 3092.492432 148.120132 2489.512451 149.05954 376692.5625 149.096008 17568.3125 149.132095 18122.203125 150.063202 21320.951172 151.074966 9615.125977 151.111542 37171.941406 151.147995 2660.473145 152.106445 6204.445801 153.054398 1695.70459 153.09079 20808.884766 153.127014 32355.046875 154.085312 2947.623291 154.122391 24434.847656 154.158783 72109.773438 155.070602 2545.502197 155.083893 6194.611816 155.10643 9017.737305 155.162125 2454.785645 156.101715 6279.660645 156.137955 8111.620605 157.085785 4355.666992 157.100739 16879.783203 157.11026 6788.5 158.092224 411575.84375 158.153595 27229.384766 159.077072 12873.615234 159.095581 13646.616211 159.116211 20067.701172 160.133804 1665.541748 161.059601 3025.177002 161.095734 13288.194336 161.132019 16069.014648 163.111664 10944.595703 163.148087 9315.416992 165.090958 9491.366211 165.127396 7877.086914 166.086044 1495.727295 166.15831 1775.526611 167.084732 2578.22998 167.10643 8947.064453 167.14296 2761.127686 168.137985 27084.318359 169.085541 5184.416992 169.098785 3419.720947 169.121567 21497.144531 169.133514 1679.996582 170.117981 6548.38916 170.152756 2157.944092 171.079559 3010.563965 171.102921 3837.447021 171.117264 9295.033203 171.13707 10240.800781 172.060303 9478.564453 172.096054 2133.691162 172.133209 6447.428223 172.169373 61812.308594 173.082336 1669.091675 173.094986 11556.382812 173.131805 19104.099609 173.172607 3108.331055 174.075577 7518.381348 174.136154 2528.041504 175.095825 7737.700684 175.118942 273440.4375 175.148239 11134.977539 176.122757 10161.311523 177.091003 8021.004395 177.126694 13815.681641 177.163651 5966.529785 178.128067 1714.130371 179.106583 9373.015625 179.14299 2834.1875 180.13858 8315.439453 181.100555 1662.003296 181.12114 2460.665527 181.134506 2480.545166 182.154068 9569.871094 183.10112 5051.061523 183.116806 12586.503906 183.136993 1595.5448 184.133392 8609.118164 184.169067 1566.50769 185.095276 3205.825684 185.117432 2510.027588 185.132507 5981.549316 186.112595 9379.587891 186.148407 20220.013672 187.112228 6423.937988 187.132751 26268.103516 187.148621 18182.636719 189.091385 7910.000977 189.112045 18616.613281 189.127869 7647.283203 190.116318 1696.937134 191.106522 2914.452637 191.142975 6881.335449 193.122192 2850.563721 193.159195 3109.986328 194.153244 13027.458008 195.100677 2337.070801 195.138794 6120.246582 195.173935 1906.376099 197.09877 1821.44519 197.116257 2340.067139 197.133072 6888.195312 197.165726 11007.267578 198.148865 6781.819336 199.112396 6203.65918 199.146759 6699.288086 200.127411 2706.234619 200.164597 2740.246338 200.201065 21387.667969 201.09082 2838.05542 201.127655 18713.210938 203.143677 2437.153076 203.179932 8048.507324 204.183868 1846.269043 205.121674 2989.271484 205.158417 13544.370117 205.196106 2219.500244 207.10141 3576.743896 207.138947 6280.708984 208.051956 7422.747559 208.170197 2627.047852 209.116577 5436.441406 209.134583 2784.764648 209.154297 7087.738281 209.201141 1483.79248 210.120972 2086.105225 210.185852 9888.331055 211.074982 5371.977539 211.146378 2231.247803 211.216476 3532.543945 212.164551 20875.748047 212.200699 27389.605469 213.127792 2196.561035 215.145203 2815.526855 215.179855 8310.897461 216.182251 1817.481201 217.122696 6349.349121 217.160553 2243.959717 218.154587 9889.916992 219.098709 1726.595581 219.138351 16716.988281 220.137756 1888.24707 221.154129 7202.687988 221.190292 8706.291016 223.074356 1875.616943 223.148804 4402.370605 223.168839 18623.199219 224.163956 2168.476074 225.130005 1989.866577 225.163864 2483.206787 226.14563 1876.361694 226.181335 6760.530273 227.107483 2285.528564 227.144867 2174.873779 227.163956 1756.896606 229.156128 3384.571533 231.159393 2171.26416 233.154587 9206.649414 233.188889 10779.451172 234.151901 1906.958618 234.193085 1979.223877 235.132614 2383.252686 235.170547 1959.783203 236.047867 2197.212158 236.164062 20181.9375 236.203201 2717.26123 237.128616 2206.175293 237.160736 64150.378906 237.19632 14658.5 238.162781 2949.223877 239.164505 2998.935547 240.166534 2374.966553 240.195328 2291.302002 243.138702 6875.422852 244.133743 3460.256836 250.18158 5593.057617 250.215759 1901.08667 251.199661 21342.949219 252.160309 3370.618408 252.203033 16451.503906 253.197937 2970.563477 254.058334 6979.17627 254.134979 5231.791016 254.176147 53663.261719 254.212631 84756.257812 255.117035 3815.232178 255.171829 25152.308594 255.208374 60539.835938 256.190216 173770.53125 257.194458 17599.087891 261.150269 10415.837891 261.185486 2365.482178 262.145416 3434.812012 263.127777 1945.994141 263.165863 6232.852051 265.086243 1732.525635 268.193176 5666.194824 268.228241 7898.085938 269.080444 15830.287109 269.156006 3160.226807 269.193512 5762.833496 269.228302 3479.588379 270.085083 2043.883301 270.149261 2489.868408 270.206818 10301.609375 271.129761 3333.908936 271.209656 2112.61792 272.144226 15431.537109 272.185333 426592.34375 273.147949 1802.787109 273.157867 2608.960205 273.189026 41730.734375 273.217621 5249.334473 274.113953 13117.001953 278.183044 3443.726318 278.213989 2940.248047 279.16214 16158.236328 280.157166 22125.316406 280.193359 12761.413086 281.180695 1582.540771 283.068542 1653.996582 283.09848 9168.52832 287.122467 1994.866089 287.164612 1613.655151 296.189331 9666.980469 296.224609 18428.447266 297.109467 6126.310059 297.139496 7508.038574 297.181488 30218.371094 297.226044 32552.060547 298.116486 2821.414307 298.211884 189800.265625 299.149628 3211.995605 299.215973 13204.513672 314.207733 8621.475586 314.238495 7441.82373 314.305115 105745.976562 315.089752 50896.425781 315.181732 246217.265625 315.23822 1487509.25 316.091064 8193.578125 316.120972 2845.702637 316.155762 8724.84082 316.184509 15197.71875 316.245087 141917.609375 316.32019 217134.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016340307 PEPMASS=315.244 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C10:0 (delta mass:154.1364) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) INCHIAUX=XUSCYHABPVPGGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340307 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340307 SCANS=1902 50.239544 4880.983398 50.906887 5517.882324 57.070435 48457.699219 66.910561 4905.098633 67.054634 10715.3125 69.070213 19056.097656 71.085854 65621.257812 74.060608 6779.219727 74.173561 6728.920898 78.643394 5500.515137 79.054306 8861.662109 81.070145 41043.5 85.10128 45522.652344 91.054543 6922.09082 93.069824 7143.732422 95.085617 48541.804688 96.736916 5920.723633 107.085899 9152.404297 117.070015 43453.363281 118.064964 6638.481445 131.085815 14858.291016 131.474945 5769.453125 132.080887 28243.126953 137.132767 11102.310547 143.072754 19396.441406 144.080872 7838311.0 145.083969 18135.980469 147.117874 7192.299316 155.060104 8339.598633 155.143005 19130.738281 159.117172 8458.84668 161.107452 589267.6875 172.075516 25868.798828 172.169556 99391.125 185.133759 7207.869629 198.185623 39679.808594 202.845093 6438.655762 286.215424 7259.26709 297.187805 8895.124023 298.216705 338660.4375 315.193665 62094.414062 315.242828 198915.75 315.27594 12782.700195 END IONS BEGIN IONS TITLE=CCMSLIB00016340308 PEPMASS=315.265 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C11:0 (delta mass:168.1519) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C17H34N2O3/c1-2-3-4-5-6-7-8-9-13-16(20)19-15(17(21)22)12-10-11-14-18/h15H,2-14,18H2,1H3,(H,19,20)(H,21,22) INCHIAUX=ZVUDUOUBXKJNMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340308 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340308 SCANS=1903 55.05476 4206.007324 56.050083 2406.174561 57.070427 4998.847168 67.05468 8355.09668 69.070175 12456.347656 70.065628 1659.898804 71.085907 3252.541504 81.070122 27807.90625 83.070404 1166.181641 83.085747 7832.274902 83.568321 1417.855713 84.080978 433410.0625 85.06488 3216.201904 85.101013 2615.711426 86.096313 1614.548584 95.085632 69191.148438 97.101883 1665.653687 99.08033 1695.911621 101.107468 13872.698242 102.091591 1652.070312 109.101395 24041.908203 112.075584 7270.992188 126.091965 1529.063965 129.102325 346335.15625 130.08638 212605.5 135.079834 1140.991821 147.112885 140294.640625 151.148407 10893.225586 176.14975 1318.975342 186.185593 2235.187744 196.092468 3413.13208 225.235672 1342.097534 252.23259 15583.569336 279.243378 10627.479492 297.254028 14990.668945 298.238525 8163.155273 315.075897 3636.308105 315.264618 203683.671875 334.022247 1243.825195 END IONS BEGIN IONS TITLE=CCMSLIB00016340309 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C10:2 (delta mass:150.1045) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H25NO3/c1-2-3-4-5-6-7-11-14-18(21)20-17(19(22)23)15-16-12-9-8-10-13-16/h6-14,17H,2-5,15H2,1H3,(H,20,21)(H,22,23) INCHIAUX=UWLYGSCKNGRYRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340309 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340309 SCANS=1904 55.05476 35334.257812 56.049942 7576.224609 57.034058 46799.816406 57.070328 17014.224609 58.286221 4636.168457 65.038887 9587.90332 67.054604 654060.125 69.03389 7989.661133 69.070274 53674.441406 71.0495 5018.768555 71.085663 7776.742676 72.081139 64017.152344 74.096687 4774.890137 77.038895 7769.56543 79.054451 46457.226562 81.033653 7789.450195 81.070091 469037.03125 83.049309 44466.25 83.085678 23919.210938 84.044525 44286.53125 84.460777 4498.37793 85.712723 4463.236816 90.84684 4544.911133 91.054276 125711.523438 91.869026 5456.69043 93.07 88427.117188 95.049164 36738.992188 95.085602 16148.62793 97.064606 7426.220703 98.060249 13478.782227 103.054138 32455.191406 104.052856 19022.181641 105.069946 93827.773438 107.048988 13869.670898 107.085548 68426.078125 108.273064 5485.95459 109.064903 16273.743164 109.101295 57020.714844 110.059959 8725.573242 117.070107 24257.746094 118.064743 5564.422363 118.086258 33983.078125 120.080833 3728198.5 121.100967 6824.558105 123.08036 5032.961426 123.116844 124185.328125 129.070114 11863.796875 131.049255 79949.140625 131.085541 20282.421875 132.102295 5241.898926 133.031189 8229.207031 133.101166 284696.46875 136.075546 19245.630859 141.069794 61935.910156 143.085709 13996.384766 146.060028 122044.0625 149.059662 85809.539062 150.058456 27168.753906 151.11174 143940.8125 155.085602 27863.46875 166.086365 2756876.75 169.101517 6290.091797 171.11972 4838.90332 172.075623 6231.267578 174.091125 52512.6875 178.122513 9824.245117 183.08136 10108.356445 186.091034 64420.992188 188.106888 6480.697754 192.065674 25455.458984 197.096573 6051.56543 209.131012 5559.089355 211.148148 38667.300781 216.10968 5071.151367 225.164566 9701.480469 228.174896 8133.735352 232.132309 11279.857422 233.098465 5172.871582 244.653076 6597.126953 252.232162 5231.308105 253.159256 20324.707031 268.192444 5445.87793 270.185394 1138775.125 274.180542 16885.859375 294.575867 4841.152832 298.179321 18240.929688 316.190735 266853.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016340310 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aminoadipic acid-C10:0 (delta mass:154.1358) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C16H29NO5/c1-2-3-4-5-6-7-8-11-14(18)17-13(16(21)22)10-9-12-15(19)20/h13H,2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=ONCMNWUKFWOQBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340310 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340310 SCANS=1905 55.018265 47677.464844 55.054596 15591.201172 56.050034 34139.179688 57.070393 235956.546875 59.240013 6696.388184 67.054718 37650.285156 69.070236 24617.347656 70.065453 47682.714844 71.085876 351046.84375 81.070076 157131.6875 85.101311 184479.40625 86.096199 10048.066406 89.42318 9026.316406 95.085594 200227.53125 98.06012 1977387.25 99.044037 27944.898438 105.013557 11118.293945 116.070686 1996771.5 136.075378 8609.810547 137.132294 25175.898438 144.065659 5993485.5 145.049973 19659.240234 155.143173 202090.59375 162.076263 3191540.0 183.690659 12293.959961 191.418365 8851.567383 193.21933 8564.269531 199.050491 27074.542969 217.643677 13496.664062 270.206696 148943.96875 298.203461 14838.199219 316.108612 287845.0625 316.209869 48356.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016340311 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C11:0 (delta mass:168.1515) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C16H29NO5/c1-2-3-4-5-6-7-8-9-10-14(18)17-13(16(21)22)11-12-15(19)20/h13H,2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=ROSWHBDLUMOYGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340311 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340311 SCANS=1906 55.054756 10493.30957 55.075565 3692.169678 56.050079 24976.855469 57.070412 238920.765625 67.054642 41716.527344 67.214439 3161.483154 69.070168 27044.878906 69.218712 3734.138916 71.085869 214048.53125 81.070099 83258.234375 83.085693 39318.460938 84.044571 1186252.625 85.028641 11124.999023 85.064995 4493.896973 85.101349 227430.59375 91.054199 4798.635742 93.070404 4925.937988 95.085594 325221.125 97.101318 5801.438477 99.116714 11929.897461 100.075684 9243.283203 102.055054 948631.625 109.101257 84891.015625 115.138237 4542.227539 130.049988 2770332.5 131.034012 18127.080078 131.052567 4344.063477 136.066437 4088.890625 136.076294 26284.869141 148.060547 2591811.25 151.148315 27641.402344 169.158829 156762.78125 227.510696 5489.850098 270.20755 6891.203613 270.697021 3771.338135 298.201477 13079.609375 316.107452 9461.711914 316.213745 35875.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016340312 PEPMASS=316.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Citrulline-C9:0 (delta mass:140.1208) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-2-3-4-5-6-7-10-13(19)18-12(14(20)21)9-8-11-17-15(16)22/h12H,2-11H2,1H3,(H,18,19)(H,20,21)(H3,16,17,22)/t12-/m0/s1 INCHIAUX=QSCHZXPIHZERPR-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340312 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340312 SCANS=1907 51.839149 1536.254028 57.070827 3458.063721 64.844238 1822.136597 66.414627 1995.358887 67.05513 8723.616211 68.368629 1992.653809 70.066017 37548.109375 81.070724 40364.667969 85.284019 2012.067139 95.08609 2864.321533 97.101662 3665.247314 102.091919 4402.132324 113.071571 51645.539062 114.055595 18380.941406 115.087135 39421.191406 116.071251 2283.043213 123.117409 91302.8125 124.249382 2116.446533 128.767426 2161.40625 135.646133 2143.361572 136.915802 2043.380737 158.154373 4321.986816 159.07692 188944.78125 166.517166 2211.230469 185.097305 1980.125854 222.669281 2112.776611 255.207687 3036.714355 281.187286 3230.775146 299.197205 68717.101562 316.117249 2173.779053 316.21106 3223.506348 END IONS BEGIN IONS TITLE=CCMSLIB00016340313 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C14:0 (delta mass:210.1977) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C17H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)18-15(14-19)17(21)22/h15,19H,2-14H2,1H3,(H,18,20)(H,21,22) INCHIAUX=PNOPPKWUFKUHSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340313 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340313 SCANS=1908 79.055466 8259.147461 79.287842 1272.238159 81.070442 62219.730469 82.074173 5002.085449 83.050117 2504.990479 83.086067 30272.490234 85.061417 1364.433594 85.066063 6924.657227 85.101624 28717.130859 86.105705 1494.459961 87.04525 1967.269165 88.039803 85734.882812 88.07618 72230.851562 89.043793 2036.574097 89.080109 2246.398438 90.056297 5470.165039 91.055511 9360.544922 93.070366 14016.051758 95.050331 6040.790039 95.085945 95573.257812 96.090103 7257.599121 97.066063 7546.737305 97.101654 35636.695312 98.105438 2374.693604 99.045441 7051.186523 99.07608 1273.044434 99.081757 7347.516113 101.060974 7905.369629 105.033821 32948.152344 105.071152 7045.737305 106.043648 38079.125 106.050186 823312.0 106.079941 7506.430664 106.086525 157461.453125 107.047523 3443.759766 107.053551 31668.113281 107.086739 15376.736328 108.05529 2081.477295 109.065926 2887.10083 109.10141 55923.019531 110.105423 2562.425293 111.045441 6042.038086 111.081703 6135.520508 111.117004 16059.882812 113.06089 7116.827148 113.097206 1835.96936 115.076439 1717.381714 116.06292 6141.390137 116.070793 135699.296875 117.054878 9672.581055 117.075363 7822.583496 119.085609 13313.349609 121.065346 1543.369141 121.101227 21199.011719 123.081886 6400.023438 123.116982 18511.761719 124.113228 1254.225708 124.121292 2241.186523 125.097443 6483.96875 125.133461 2439.966797 127.076393 2519.483154 127.112579 1684.255127 129.056213 5365.660645 129.091721 1866.44873 131.071304 2676.111816 131.086914 2686.918701 133.066147 2797.41333 133.100967 19720.888672 134.081146 24241.544922 135.08165 1964.153198 135.11673 23073.585938 136.121262 1379.565308 137.096268 10220.200195 137.132248 11466.583984 139.11232 2228.710449 139.217453 1256.286133 141.092422 1905.151978 141.128403 2303.606689 143.107666 1982.040283 145.087738 1214.534058 145.102585 6185.957031 147.067322 1600.21228 147.081024 1565.326782 147.11673 16413.621094 148.121643 1459.965088 149.048294 5074.655762 149.059662 145574.265625 149.095764 10632.423828 149.132294 9282.214844 150.051971 5447.998535 150.062988 117068.070312 151.064941 8889.589844 151.11174 8945.827148 151.147858 11734.585938 153.091797 1761.859009 153.128265 2803.655518 155.108444 2102.092529 155.14447 2582.212646 157.102463 4375.866211 159.105072 1295.781982 159.118454 7077.67627 161.09726 2107.813965 161.132187 10746.009766 163.111954 1483.077026 163.149475 2599.032959 165.129272 7398.874512 169.102921 1292.971924 169.123581 1943.061646 171.139542 1499.291992 173.098694 1391.649536 173.13501 2090.324951 175.11293 2879.172607 175.150238 6793.412109 177.165573 1153.069702 179.144302 1587.952148 183.139084 1278.907837 183.174973 1296.800171 185.133759 1770.523438 187.111588 12435.157227 188.116913 5122.714355 189.165253 5954.575195 191.181473 1913.324219 193.197098 4805.748535 194.200241 1295.700195 197.135208 4748.493164 199.149063 1854.247192 203.182098 1378.428833 205.125687 1421.649292 211.149643 2009.567505 211.205505 18363.576172 212.21048 4440.642578 215.145004 1888.991943 217.175827 2491.012695 217.194946 49607.898438 218.20076 2673.273193 229.198151 1388.617065 235.205399 35440.847656 236.210709 2235.379395 245.227722 1762.467529 252.235535 1617.864624 253.198547 9966.77832 255.231384 23738.611328 256.143372 1363.334595 256.238556 5491.595703 257.155609 1605.931519 263.204987 1517.477539 263.239349 2527.841309 270.193665 2644.167236 270.246674 1837.70459 271.205139 22961.822266 272.212006 6131.78125 279.234558 4696.326172 281.221039 1369.980591 281.251312 8120.958008 298.241699 15701.767578 298.27774 7186.602051 299.170898 2390.691895 299.2034 6839.289551 299.229767 1890.514526 300.200806 7941.306152 315.198364 5955.72998 315.232178 1670.960815 315.349792 5171.150391 316.198456 9387.267578 316.251221 15524.942383 316.289459 19546.074219 316.318848 3713.937256 317.177368 6844.35498 317.21463 57219.054688 317.250031 8346.116211 317.29187 8062.614746 318.214325 18348.46875 318.243866 4130.367188 318.320068 5764.817871 339.995422 1477.070557 END IONS BEGIN IONS TITLE=CCMSLIB00016340314 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C14:0 (delta mass:210.1981) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C17H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)18-15(14-19)17(21)22/h15,19H,2-14H2,1H3,(H,18,20)(H,21,22) INCHIAUX=PNOPPKWUFKUHSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340314 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340314 SCANS=1909 79.054794 11167.368164 81.070381 103568.078125 82.073738 3098.866455 83.049637 10930.06543 83.086029 45076.449219 85.065247 12681.053711 85.101677 51394.558594 86.105118 6698.133789 87.044647 5736.598145 88.039757 133537.90625 88.076141 343840.65625 89.043137 2861.77417 89.060043 9603.163086 89.079399 14496.707031 90.05529 6558.075195 91.054779 11728.608398 93.070213 20574.027344 94.073639 1849.009521 95.049614 5478.584473 95.085892 148098.765625 96.089371 13626.209961 97.065163 9402.418945 97.101494 58303.410156 97.307152 2002.86145 97.338882 1634.925171 98.096848 1356.916138 98.105247 1970.879517 99.044472 8889.37207 99.080879 6759.516113 101.060097 14130.572266 105.033813 31800.111328 105.070145 14368.148438 106.050148 1236177.25 106.08651 741158.6875 107.047226 4576.859375 107.053429 45694.875 107.07019 2885.534668 107.084534 10100.342773 107.089828 29681.435547 108.054359 6854.523926 108.089722 2389.429443 109.065025 5722.206055 109.101402 81488.742188 110.104805 7793.277832 111.043968 13251.876953 111.080597 8972.833008 111.117111 23876.359375 113.059906 11521.830078 113.096054 2701.091064 115.039413 1763.628052 116.070763 1060349.0 117.055176 11172.253906 117.074219 64540.742188 117.149147 1380.728394 118.074577 2105.683838 119.085457 23829.460938 121.065407 2857.659424 121.101227 33223.648438 122.105049 1995.765015 123.080544 8575.745117 123.116974 35695.429688 124.1203 2729.752441 125.059532 1674.37793 125.096031 11967.212891 125.132629 2902.29541 127.075371 5593.734863 127.111748 5744.412598 129.054474 9450.005859 129.069519 2074.617432 129.091171 1638.207153 131.070236 7036.313477 131.08548 7470.854004 133.101196 26500.169922 134.0811 178942.828125 134.103241 4133.746582 135.085205 11802.657227 135.116653 25422.566406 136.1203 2184.858154 137.096268 12716.029297 137.132446 24621.210938 138.135376 2388.979492 139.074936 1627.144165 139.111069 3062.083984 141.091019 3112.690186 141.12709 8217.259766 143.069443 1679.049805 145.101227 6525.478516 147.065216 3150.106445 147.080536 2725.941895 147.116547 18308.353516 149.05957 125285.070312 149.096069 10443.592773 149.132599 9385.064453 150.062943 94946.78125 151.064743 7034.738281 151.111908 9183.791992 151.147293 12551.240234 153.090652 2277.143066 153.127014 10031.389648 155.10643 2251.573242 155.142975 8619.975586 157.100632 5057.01709 158.310593 1460.860718 159.116928 5961.941406 161.132614 19830.164062 163.111404 2562.227051 163.14827 6421.339844 165.126968 6088.165527 167.10672 3066.076416 169.15892 2587.589355 171.116013 2168.598389 171.138199 3383.400879 173.11792 2278.086182 173.132034 5267.285645 174.631683 1261.607178 175.096786 1937.528687 175.111176 2042.370972 175.148209 9246.266602 177.127701 1566.06958 177.163879 1707.608887 179.142776 5467.637695 183.116287 1718.341309 183.137833 2457.703369 187.111664 18485.302734 188.114883 7568.731445 189.08992 1870.477173 189.127304 1946.079834 189.163269 5757.172363 191.106522 2328.697998 191.178986 1537.336548 193.159515 1412.64917 193.194824 8828.972656 197.132614 2341.376709 201.128326 1982.451782 211.171494 1281.818115 211.205429 30658.867188 212.208893 3154.543457 213.12793 1937.383545 215.143631 1649.718262 217.194794 55157.253906 218.198196 6500.924316 219.210892 1835.370483 227.199173 2837.472656 233.226868 1995.248535 235.205475 50035.039062 236.20961 2125.317383 243.210388 2926.291992 245.226974 10644.922852 252.233459 5773.92627 253.194595 13032.797852 253.217163 2826.719971 254.197296 1497.323853 255.231445 107800.671875 256.234955 18651.923828 261.149048 1783.74646 261.220917 2413.478027 263.200745 2728.748047 263.235687 6210.200195 270.192627 1454.05896 270.242706 6067.022949 271.175476 2177.715332 271.205261 23927.060547 272.202881 6271.028809 275.161591 1795.480103 279.230377 10335.47168 280.234467 7195.619141 281.212646 3181.10498 281.246277 7304.108887 298.237 26645.351562 298.273285 23363.833984 299.16629 2680.227295 299.19397 10462.916016 300.19519 10168.399414 315.195099 9101.887695 315.230621 6869.32959 316.200653 9430.858398 316.246735 18470.642578 316.283905 85523.179688 316.320435 6309.750977 317.17276 8364.160156 317.209106 62904.925781 317.248047 8656.083008 317.285156 25020.048828 318.207642 21864.548828 318.241852 8521.691406 337.230835 1707.025146 END IONS BEGIN IONS TITLE=CCMSLIB00016340315 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C14:0 (delta mass:210.1983) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C17H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)18-15(14-19)17(21)22/h15,19H,2-14H2,1H3,(H,18,20)(H,21,22) INCHIAUX=PNOPPKWUFKUHSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340315 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340315 SCANS=1910 79.054375 11753.481445 81.069954 380757.8125 83.085617 118612.585938 84.080994 8426.123047 85.064507 15792.853516 85.101212 434327.3125 88.039299 1822193.0 93.069878 12005.598633 95.085457 749263.125 97.101128 152888.15625 98.096451 9910.572266 99.080109 18280.779297 99.116768 12159.682617 102.090942 4421.056641 106.049774 13500235.0 107.085289 4941.186035 109.101067 359221.21875 111.116722 119875.203125 113.132378 4450.086914 121.10054 6479.529785 123.116707 144358.734375 125.132294 5170.568359 137.132401 83899.539062 151.111221 3840.300049 151.149124 14873.076172 193.194946 28172.583984 211.205521 227917.90625 224.237213 21611.566406 239.201157 4138.110352 249.185684 12008.508789 252.23204 90586.921875 267.194885 30682.205078 270.243591 25742.5 281.211334 5609.20459 298.237549 308337.8125 299.221741 61428.671875 316.157593 4624.537109 316.248596 175792.09375 316.322113 29254.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016340316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C13:0 (delta mass:196.1834) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22)/t14-,16+/m1/s1 INCHIAUX=ACUZWVDYHLEMMG-ZBFHGGJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340316 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340316 SCANS=1911 52.998714 1705.503418 55.055191 4906.57959 56.050419 57517.589844 57.070805 25898.208984 57.733894 1662.99707 63.606983 1650.388184 66.44313 1694.378296 67.055084 2289.297852 69.070717 2599.043701 71.086418 18286.205078 74.060875 187902.359375 74.36055 1942.673828 81.070686 15248.348633 83.086296 16156.210938 84.044991 3942.881104 85.101891 12121.00293 90.421509 1914.911011 91.774559 2707.041992 95.086212 24712.119141 95.259926 2093.83252 97.101906 16750.146484 101.15818 2036.573486 102.055611 220853.96875 109.101738 18772.994141 112.867493 2034.817505 120.066093 590173.5625 123.117378 12687.780273 131.88063 2312.822021 136.292191 2152.986816 138.448898 2098.204346 205.58728 2595.276123 252.232224 2365.715088 270.243195 3511.347168 298.23822 15284.894531 316.249451 11835.664062 316.322113 27759.4375 319.485413 2668.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016340317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C7:0 (delta mass:112.0885) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H24N2O3/c1-2-3-4-5-10-17(21)20-16(18(22)23)11-13-12-19-15-9-7-6-8-14(13)15/h6-9,12,16,19H,2-5,10-11H2,1H3,(H,20,21)(H,22,23) INCHIAUX=SWXJBMVLNIWPHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340317 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340317 SCANS=1912 78.897545 2223.755859 85.101791 3224.007812 85.418922 2215.670898 93.070419 4764.782227 95.086037 141448.890625 100.398537 2386.359619 115.054359 4147.411621 118.065292 12149.651367 130.065262 73346.242188 132.081055 31107.916016 142.065689 2993.161133 144.080872 26559.410156 146.060043 177217.21875 155.505585 2470.283936 159.091736 407473.96875 160.076492 6908.445801 169.075516 3742.507568 170.059937 28823.222656 172.269806 2795.266846 186.630905 2715.990723 187.086655 35264.832031 188.070648 984040.6875 200.127731 3258.224365 205.097183 364185.78125 225.756912 3555.736572 253.169342 3122.254883 268.218384 2542.431885 271.180389 94206.296875 281.165161 3609.926025 299.175629 16349.945312 317.18512 20708.232422 317.325287 4153.739258 END IONS BEGIN IONS TITLE=CCMSLIB00016340318 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C10:1 (delta mass:152.1199) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H27NO3/c1-2-3-4-5-6-7-11-14-18(21)20-17(19(22)23)15-16-12-9-8-10-13-16/h8-14,17H,2-7,15H2,1H3,(H,20,21)(H,22,23) INCHIAUX=ZJIZSRTYCWHXRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340318 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340318 SCANS=1913 55.05476 91151.976562 57.033997 83760.640625 57.070431 27475.423828 67.054642 391720.4375 68.699059 18196.625 69.066704 39021.789062 69.070251 509472.9375 71.049477 33174.972656 71.119629 25017.941406 71.264847 19587.306641 79.054466 333754.0 81.070084 168753.734375 83.085686 138768.578125 89.786819 19575.300781 91.054497 51375.472656 93.069969 573472.8125 95.049438 22819.091797 95.085564 89147.0625 97.064827 213638.109375 103.05407 111957.382812 107.049217 45345.300781 107.078651 40735.285156 107.085617 463582.53125 109.101395 49086.902344 111.080284 66123.226562 120.080887 13534925.0 130.557281 21906.9375 131.049377 297926.09375 133.100952 23841.433594 135.116837 909004.75 138.8806 24163.160156 148.075714 20963.763672 148.880173 20978.042969 149.059769 316567.0 153.127396 152982.109375 166.086441 8916832.0 192.082657 18637.041016 244.652588 31010.033203 258.73465 22034.824219 261.192596 19547.175781 272.200684 167689.484375 300.195892 24607.751953 318.206848 415691.15625 332.756531 25064.996094 END IONS BEGIN IONS TITLE=CCMSLIB00016340319 PEPMASS=318.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C10:1 (delta mass:152.1213) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H27NO3/c1-2-3-4-5-6-7-11-14-18(21)20-17(19(22)23)15-16-12-9-8-10-13-16/h8-14,17H,2-7,15H2,1H3,(H,20,21)(H,22,23) INCHIAUX=ZJIZSRTYCWHXRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340319 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340319 SCANS=1914 107.048981 82.0 107.086525 187.0 120.08049 5495.0 121.085457 388.0 131.048248 213.0 135.116867 261.0 149.061356 242.0 166.08609 1371.0 318.29715 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340320 PEPMASS=320.195 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C11:2 (delta mass:164.118) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC=CC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C17H25N3O3/c1-2-3-4-5-6-7-8-9-10-16(21)20-15(17(22)23)11-14-12-18-13-19-14/h7-10,12-13,15H,2-6,11H2,1H3,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=BFRHAHJTNFZICM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340320 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340320 SCANS=1915 84.045723 94.0 84.081886 193.0 86.094307 119.0 110.071571 663.0 120.080139 171.0 121.030914 140.0 127.083961 88.0 129.100861 218.0 130.050949 110.0 136.066528 109.0 144.072845 80.0 147.044189 90.0 156.078949 150.0 158.095764 149.0 159.093628 146.0 166.060425 93.0 176.116776 137.0 194.079147 80.0 223.157043 93.0 249.095673 83.0 251.15181 110.0 285.119659 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340321 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C10:0 (delta mass:154.1351) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-11-14-18(21)20-17(19(22)23)15-16-12-9-8-10-13-16/h8-10,12-13,17H,2-7,11,14-15H2,1H3,(H,20,21)(H,22,23) INCHIAUX=BPZWMTJHFOPXCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340321 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340321 SCANS=1916 78.041031 1294.914917 78.479744 1254.270264 81.646164 1459.290161 83.868111 1756.87915 85.738411 1228.27417 88.384178 1382.240845 120.080597 72332.726562 124.183182 1600.087524 166.08609 57321.109375 278.754059 1720.593262 320.223846 1921.7677 END IONS BEGIN IONS TITLE=CCMSLIB00016340322 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C10:0 (delta mass:154.1352) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-11-14-18(21)20-17(19(22)23)15-16-12-9-8-10-13-16/h8-10,12-13,17H,2-7,11,14-15H2,1H3,(H,20,21)(H,22,23) INCHIAUX=BPZWMTJHFOPXCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340322 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340322 SCANS=1917 52.710186 2722.011719 53.002495 3061.384521 53.035725 2340.389404 55.018238 4091.113037 55.054565 13279.482422 55.518944 3388.696777 57.070118 143083.0 67.05426 59935.109375 69.069908 42403.328125 70.065292 3152.001465 71.049088 5958.353027 71.08551 256906.734375 71.826965 2677.902832 72.088867 5359.978516 77.038261 4531.266113 77.990158 2439.781982 79.054276 15174.204102 80.345619 2788.238281 81.069809 159456.5 83.04892 3351.131836 83.08551 20982.265625 85.064812 13741.786133 85.101082 151476.640625 89.059692 10990.797852 91.048927 3170.373779 91.053642 19583.105469 93.069702 23993.802734 95.049294 12546.901367 95.085426 164597.90625 96.088799 5086.290527 97.064796 12891.481445 97.101273 14652.449219 99.044159 4477.156738 99.080505 6189.253906 103.053986 22203.525391 105.069832 18147.712891 107.049019 14505.564453 107.085342 32862.335938 109.064651 14387.829102 109.101181 31653.349609 110.104965 3878.966797 111.080048 20950.103516 111.117027 4347.032227 113.059448 3793.898438 116.336258 2784.057373 117.985275 2898.224121 119.085419 16720.226562 120.080658 4410188.0 121.065033 6041.807129 121.084091 184294.40625 121.100937 35431.582031 123.080696 6255.624023 123.116524 12418.558594 124.302612 3138.949219 125.059479 3814.36499 125.095749 4554.494629 127.075394 3129.599854 127.111771 4463.359375 131.048965 76252.140625 131.08548 6928.992188 133.101074 18187.884766 135.080444 5394.53418 135.116699 17066.335938 137.095871 6296.931641 137.132431 34132.621094 139.110962 4318.163574 145.101257 12580.369141 147.116684 17815.503906 148.075241 5550.101074 149.02327 4744.249512 149.059586 113204.109375 149.095566 6025.119629 149.132446 14625.140625 150.063477 4195.010254 151.074326 3985.922119 151.111359 4241.129883 153.090622 3446.404541 153.127014 4296.579102 155.142807 129753.671875 157.101776 6083.152344 159.11673 12117.579102 161.096024 6097.544434 161.132126 5766.055664 163.111359 3476.881836 165.090317 4256.986328 165.126999 4859.759277 166.086044 4156472.25 167.089554 195341.875 171.117615 4428.946777 173.132217 4212.160645 175.112 3910.411865 175.1474 4295.61084 177.127426 4889.904297 185.132858 2796.352539 187.111099 4733.085449 187.147736 3636.210205 190.08609 5524.060547 191.105377 3057.358643 191.141953 4243.773926 195.101669 3356.51001 199.149139 3675.546143 207.113342 4459.322754 214.253159 2842.627197 255.210632 4714.40625 257.226654 4116.712402 261.185822 4483.640137 261.220154 4887.140137 273.220734 16712.837891 274.216553 60805.355469 279.19751 3504.397217 279.230042 3682.65918 285.220154 4079.262451 301.182526 3929.576172 301.215912 14644.762695 301.249695 5183.157227 302.212891 23241.802734 302.25293 3464.645752 303.19809 3632.521484 303.234528 19407.041016 319.162933 3868.892822 319.226624 41365.421875 319.263397 21281.558594 320.185486 12394.675781 320.221893 96844.351562 320.259491 21232.21875 320.296936 10959.230469 321.204559 21938.960938 321.243988 28441.119141 END IONS BEGIN IONS TITLE=CCMSLIB00016340323 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C10:0 (delta mass:154.1353) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-11-14-18(21)20-17(19(22)23)15-16-12-9-8-10-13-16/h8-10,12-13,17H,2-7,11,14-15H2,1H3,(H,20,21)(H,22,23) INCHIAUX=BPZWMTJHFOPXCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340323 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340323 SCANS=1918 57.020615 893.230713 57.070358 6697.260254 69.070259 2516.201904 71.085777 9590.155273 81.070068 7352.349609 85.101379 5288.758789 85.646301 1012.735535 93.069969 2190.388672 95.085464 7246.376465 107.085945 1615.884766 107.757698 1241.331909 120.080742 164583.1875 120.218842 1110.860229 121.083664 4349.852539 121.101959 1283.469238 131.048935 1661.508179 133.101166 1426.855591 135.116302 2616.085693 136.87001 1061.763184 149.059998 2306.837158 155.14357 2213.424805 166.086182 121640.71875 167.089676 5110.388672 255.125763 2784.010742 256.129852 2565.450195 257.141296 1762.626099 272.377869 1282.318359 273.136749 2403.783691 274.140778 1768.193359 274.217865 1297.432861 279.191559 7772.365723 319.263519 1591.791016 320.224426 1966.207764 320.256927 6695.467773 321.203339 7545.21582 321.24231 7537.219238 END IONS BEGIN IONS TITLE=CCMSLIB00016340324 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C10:0 (delta mass:154.1353) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-11-14-18(21)20-17(19(22)23)15-16-12-9-8-10-13-16/h8-10,12-13,17H,2-7,11,14-15H2,1H3,(H,20,21)(H,22,23) INCHIAUX=BPZWMTJHFOPXCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340324 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340324 SCANS=1919 76.828751 1370.805542 78.434814 1362.051514 80.94899 1451.814819 108.4505 1606.138794 114.847061 1433.769531 120.080688 54420.867188 166.086136 40648.144531 168.180466 1382.30481 222.312607 1749.343018 234.871368 1589.276855 320.296844 1643.401733 END IONS BEGIN IONS TITLE=CCMSLIB00016340325 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C10:0 (delta mass:154.1356) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-11-14-18(21)20-17(19(22)23)15-16-12-9-8-10-13-16/h8-10,12-13,17H,2-7,11,14-15H2,1H3,(H,20,21)(H,22,23) INCHIAUX=BPZWMTJHFOPXCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340325 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340325 SCANS=1920 79.380028 1506.706909 83.256744 1425.597656 84.709297 1204.711426 85.307152 1368.597656 86.374626 1323.520386 91.400558 1464.241333 114.752556 1358.366821 120.080826 27554.298828 144.436722 1623.879761 145.019836 1454.952148 166.08638 19278.587891 180.939209 1533.740845 217.142822 1485.649048 219.381149 1709.466309 220.160202 1521.268188 308.586761 1481.879761 332.087128 1552.150513 END IONS BEGIN IONS TITLE=CCMSLIB00016340326 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C10:0 (delta mass:154.1358) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-11-14-18(21)20-17(19(22)23)15-16-12-9-8-10-13-16/h8-10,12-13,17H,2-7,11,14-15H2,1H3,(H,20,21)(H,22,23) INCHIAUX=BPZWMTJHFOPXCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340326 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340326 SCANS=1921 84.335617 1350.449341 87.880165 1176.127319 120.080872 39633.980469 122.671776 1649.883911 133.941132 1541.155273 145.272842 1518.76123 166.08667 31826.048828 176.462875 1501.796875 208.228775 1447.477539 242.201965 1565.557861 254.298431 1637.694702 272.241516 1668.935669 END IONS BEGIN IONS TITLE=CCMSLIB00016340327 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C10:0 (delta mass:154.1359) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-11-14-18(21)20-17(19(22)23)15-16-12-9-8-10-13-16/h8-10,12-13,17H,2-7,11,14-15H2,1H3,(H,20,21)(H,22,23) INCHIAUX=BPZWMTJHFOPXCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340327 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340327 SCANS=1922 84.439377 1408.953369 89.138168 1385.509766 103.3097 1490.37793 104.087646 1620.514282 120.080788 51378.152344 122.379524 1380.374512 155.143723 1828.320435 163.967316 1479.224121 166.086487 42400.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016340328 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C10:0 (delta mass:154.1359) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-11-14-18(21)20-17(19(22)23)15-16-12-9-8-10-13-16/h8-10,12-13,17H,2-7,11,14-15H2,1H3,(H,20,21)(H,22,23) INCHIAUX=BPZWMTJHFOPXCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340328 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340328 SCANS=1923 51.680153 13873.336914 57.070423 373092.25 57.183502 28236.537109 67.054573 97986.75 69.070343 31469.912109 69.929871 21936.685547 71.085899 613648.375 71.119827 31003.144531 81.070114 305714.34375 83.589592 19069.607422 84.080627 17835.048828 85.101341 353464.34375 91.868324 32668.546875 93.069992 33383.246094 95.085663 356896.71875 103.054276 109113.265625 107.04892 35667.289062 120.080917 12420048.0 126.08313 19809.367188 131.049225 228280.296875 137.132629 62063.40625 140.582764 22961.246094 149.059814 263725.875 155.143127 336471.375 166.086456 10797897.0 207.114288 20554.240234 244.655533 23333.347656 264.088135 18783.589844 274.216583 111302.421875 320.092041 66146.046875 320.155853 25674.220703 320.220551 252872.296875 320.255615 21375.716797 END IONS BEGIN IONS TITLE=CCMSLIB00016340329 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C10:0 (delta mass:154.136) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-11-14-18(21)20-17(19(22)23)15-16-12-9-8-10-13-16/h8-10,12-13,17H,2-7,11,14-15H2,1H3,(H,20,21)(H,22,23) INCHIAUX=BPZWMTJHFOPXCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340329 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340329 SCANS=1924 80.990852 1380.859009 81.070053 31158.882812 83.085548 2643.335693 85.101334 17250.527344 90.843704 2313.811035 93.069908 12963.805664 95.04924 9306.475586 95.085686 35892.648438 97.065163 2554.562744 97.101013 2402.396484 103.054077 16943.015625 103.387039 1469.999756 105.069847 10626.733398 107.048828 2633.878662 107.085518 15433.231445 109.101761 13287.155273 111.001389 1590.521851 111.079956 2277.214844 111.11676 15824.30957 119.08567 11847.985352 120.080841 815066.1875 121.101402 12584.242188 123.116585 6668.538574 131.049286 21645.494141 133.101212 9015.853516 135.116898 17543.626953 137.132767 4021.467529 139.112152 14506.685547 145.101273 3049.516113 147.116959 34867.988281 149.060089 18432.775391 149.132477 3074.464355 155.14325 14712.480469 159.117004 3975.440918 161.131836 2642.49585 163.111694 1619.742798 164.876144 1819.266724 165.126236 2013.27417 166.086441 602742.1875 175.148132 12937.635742 187.146362 2297.320068 189.126251 2236.673584 193.158325 2464.60376 203.179047 3797.758301 225.164902 1643.533447 243.602051 1904.300049 257.226715 1795.849609 267.211151 3108.810547 274.216736 3540.355225 285.220917 3031.324219 286.853943 1701.81665 303.230743 9615.598633 320.260132 2517.223633 END IONS BEGIN IONS TITLE=CCMSLIB00016340330 PEPMASS=320.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C10:0 (delta mass:154.1366) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-11-14-18(21)20-17(19(22)23)15-16-12-9-8-10-13-16/h8-10,12-13,17H,2-7,11,14-15H2,1H3,(H,20,21)(H,22,23) INCHIAUX=BPZWMTJHFOPXCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340330 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340330 SCANS=1925 57.070431 4299.476562 58.671364 1892.812988 67.054634 5014.646973 69.070381 5391.956055 71.085907 7403.626465 72.636681 1993.665771 81.070137 20649.601562 83.049919 2224.671387 85.101143 4364.353516 91.886803 3242.475586 95.085663 20019.15625 97.101463 6393.297852 105.553917 2050.838623 107.085648 3929.430176 109.101418 13580.158203 111.117012 4493.016113 116.228851 2275.666748 120.071945 3248.438477 120.080902 147993.125 120.089706 4800.398438 123.116829 10107.4375 131.049454 2326.262939 131.085434 2584.972168 132.236206 2647.618896 133.101105 3690.660156 135.117355 3582.245117 137.132751 6301.398438 147.117157 6514.884766 149.059784 3623.276855 149.095917 2665.08667 151.111725 3454.822021 151.148148 6541.971191 155.142776 4168.165527 159.117035 3496.88208 161.132339 2904.506836 163.147583 2317.058838 165.127579 5725.01709 166.071991 4276.749023 166.086456 130068.664062 177.127335 2542.558594 179.143021 2569.327393 183.13858 2988.635742 191.144302 2475.509033 205.159195 2458.194336 209.153168 4386.050781 243.211258 20149.402344 261.221344 25440.369141 279.19342 17461.71875 279.226654 15125.150391 320.227631 92141.257812 320.258759 7781.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016340331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C12:0 (delta mass:182.1665) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-9-10-11-20(23)21-17-16-18-12-14-19(22)15-13-18/h12-15,22H,2-11,16-17H2,1H3,(H,21,23) INCHIAUX=SURPSADWFHLWNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340331 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340331 SCANS=1926 53.03896 3792.57959 55.054661 40515.980469 57.070354 344734.71875 57.673279 5580.314453 65.038773 4765.88916 65.200706 3879.287354 66.652184 3903.862061 67.054527 73660.007812 69.070244 19224.447266 71.085808 215351.9375 77.038864 21459.351562 79.475777 4766.116211 81.070015 85314.148438 83.085739 90538.171875 85.028351 5314.840332 85.065262 5085.083496 85.101265 160165.078125 91.054199 75467.453125 93.069931 207423.734375 95.04895 35928.859375 95.085526 241087.359375 95.256256 6192.923828 96.089127 6908.057129 97.101227 28649.689453 98.975456 9394.999023 99.080162 5436.319336 99.116699 7027.149414 99.348869 5246.226074 103.0541 81195.109375 103.723457 4637.583008 107.005074 10893.652344 109.10125 156744.03125 116.985893 7299.430176 119.087326 4987.504395 121.064774 11076831.0 122.068069 429184.21875 122.077164 11755.121094 123.116951 49375.0625 133.100418 6840.337402 134.996307 5651.803711 138.091339 3700704.0 139.094803 144934.421875 162.111832 7687.847168 177.911224 5907.509277 183.174164 69300.460938 200.200775 94905.023438 201.203812 6232.32666 204.93602 5867.623535 226.216583 30657.128906 286.157776 4648.091309 320.258087 1467359.5 321.261871 152101.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016340332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cystathionine-C6:0 (delta mass:98.0725) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC(=O)N[C@@H](CCSCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-2-3-4-5-11(16)15-10(13(19)20)6-7-21-8-9(14)12(17)18/h9-10H,2-8,14H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t9?,10-/m0/s1 INCHIAUX=QWPVNGZHNGKIFM-AXDSSHIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340332 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340332 SCANS=1927 74.253914 0.0 74.254517 0.0 74.255127 0.0 79.388474 0.0 79.389145 0.0 79.389816 0.0 79.392494 2821.519043 79.395844 0.0 79.396515 0.0 79.397186 0.0 80.280228 0.0 80.280914 0.0 80.281593 0.0 80.28228 0.0 80.282959 0.0 80.283646 0.0 80.284325 0.0 80.285004 0.0 80.28569 0.0 80.286369 0.0 80.287033 0.0 80.287712 0.0 80.288399 0.0 80.289078 0.0 84.040573 0.0 84.041306 0.0 84.04203 0.0 84.04496 2882.27832 84.047882 0.0 84.048615 0.0 84.049339 0.0 84.076393 0.0 84.077126 0.0 84.077858 0.0 84.081512 4135.637695 84.084488 0.0 84.08522 0.0 84.085945 0.0 86.090706 0.0 86.091461 0.0 86.092224 0.0 86.096771 28580.824219 86.10125 0.0 86.102005 0.0 86.102768 0.0 86.533318 0.0 86.534081 0.0 86.534843 0.0 86.537903 2591.115723 86.540955 0.0 86.541718 0.0 86.54248 0.0 87.039467 0.0 87.040237 0.0 87.041008 0.0 87.044853 3551.344238 87.047867 0.0 87.048637 0.0 87.049408 0.0 88.015739 0.0 88.016525 0.0 88.017303 0.0 88.022003 57746.074219 88.027527 0.0 88.028305 0.0 88.029091 0.0 88.033791 0.0 88.034576 0.0 88.035355 0.0 88.040062 30852.691406 88.044777 0.0 88.045563 0.0 88.046349 0.0 90.03138 0.0 90.032188 0.0 90.032997 0.0 90.037865 17083.835938 90.041901 0.0 90.042717 0.0 90.043526 0.0 91.967064 0.0 91.967903 0.0 91.968735 0.0 91.969574 0.0 91.970413 0.0 91.971245 0.0 91.972084 0.0 91.972923 0.0 91.973755 0.0 91.974594 0.0 91.975395 0.0 91.976227 0.0 91.977066 0.0 91.977905 0.0 98.055214 0.0 98.056137 0.0 98.05706 0.0 98.060745 3357.479004 98.06443 0.0 98.065353 0.0 98.066269 0.0 99.072495 0.0 99.073433 0.0 99.074364 0.0 99.08091 87866.992188 99.087433 0.0 99.088371 0.0 99.08931 0.0 102.048798 0.0 102.049774 0.0 102.050751 0.0 102.055641 6761.069824 102.060471 0.0 102.061447 0.0 102.062431 0.0 112.06842 0.0 112.069542 0.0 112.070671 0.0 112.076294 4078.464111 112.080788 0.0 112.081909 0.0 112.083038 0.0 114.03051 0.0 114.031662 0.0 114.032822 0.0 114.037437 4086.140137 114.042046 0.0 114.043205 0.0 114.044357 0.0 116.06237 0.0 116.06356 0.0 116.064743 0.0 116.070679 11146.701172 116.076591 0.0 116.077782 0.0 116.078964 0.0 118.023659 0.0 118.024879 0.0 118.026093 0.0 118.032173 10911.895508 118.038231 0.0 118.039452 0.0 118.040665 0.0 122.019073 0.0 122.020348 0.0 122.021629 0.0 122.026741 4625.068848 122.033096 0.0 122.034378 0.0 122.03566 0.0 128.062012 0.0 128.063385 0.0 128.064758 0.0 128.070251 3714.206299 128.07576 0.0 128.077133 0.0 128.078506 0.0 128.099136 0.0 128.10051 0.0 128.101883 0.0 128.107391 3643.985352 128.112885 0.0 128.114258 0.0 128.115631 0.0 129.044998 0.0 129.046387 0.0 129.047775 0.0 129.054733 11740.230469 129.065857 2542.886963 129.071411 0.0 129.072815 0.0 129.074203 0.0 129.092285 0.0 129.093674 0.0 129.095062 0.0 129.10202 6360.936035 129.108948 0.0 129.110336 0.0 129.111725 0.0 134.008743 0.0 134.010223 0.0 134.011688 0.0 134.026413 601227.4375 134.041077 0.0 134.042542 0.0 134.044022 0.0 136.02655 0.0 136.028046 0.0 136.029556 0.0 136.043106 109075.242188 136.05368 0.0 136.055191 0.0 136.056702 0.0 136.06723 0.0 136.068741 0.0 136.070251 0.0 136.076263 3300.51709 136.08226 0.0 136.083771 0.0 136.085281 0.0 140.061401 0.0 140.062973 0.0 140.064545 0.0 140.070831 4350.375977 140.077118 0.0 140.07869 0.0 140.080276 0.0 140.097565 0.0 140.099136 0.0 140.100708 0.0 140.10701 2707.873535 140.113342 0.0 140.114914 0.0 140.116486 0.0 144.110962 0.0 144.11261 0.0 144.114258 0.0 144.120819 2918.999756 144.127365 0.0 144.128998 0.0 144.130646 0.0 148.049469 0.0 148.051178 0.0 148.052887 0.0 148.061432 3494.075195 148.068314 0.0 148.070023 0.0 148.071732 0.0 154.10907 0.0 154.110886 0.0 154.112701 0.0 154.123596 12547.448242 154.132629 0.0 154.134445 0.0 154.136261 0.0 160.022888 0.0 160.024811 0.0 160.026718 0.0 160.042084 181499.65625 160.059448 0.0 160.061371 0.0 160.063293 0.0 161.064896 0.0 161.066833 0.0 161.068771 0.0 161.076523 2905.975342 161.086227 0.0 161.088165 0.0 161.090103 0.0 162.044617 0.0 162.04657 0.0 162.048523 0.0 162.056351 3056.641846 162.064087 0.0 162.06604 0.0 162.067993 0.0 168.08403 0.0 168.086105 0.0 168.088165 0.0 168.102646 69974.390625 168.115234 0.0 168.11731 0.0 168.119385 0.0 177.042526 0.0 177.044754 0.0 177.046982 0.0 177.055923 5089.444336 177.069199 41661.0625 177.082733 0.0 177.084961 0.0 177.087204 0.0 181.083267 0.0 181.085571 0.0 181.087891 0.0 181.097137 3734.175537 181.106445 0.0 181.108765 0.0 181.111084 0.0 185.146881 0.0 185.149261 0.0 185.151657 0.0 185.163605 11290.539062 185.177841 0.0 185.180222 0.0 185.182617 0.0 186.087067 0.0 186.089478 0.0 186.091888 0.0 186.113556 129937.4375 186.135345 0.0 186.137741 0.0 186.140152 0.0 188.021179 0.0 188.023636 0.0 188.026077 0.0 188.035858 3130.585938 188.045639 0.0 188.048096 0.0 188.050537 0.0 188.05542 0.0 188.057877 0.0 188.060318 0.0 188.070099 3818.259277 188.07988 0.0 188.082336 0.0 188.084778 0.0 190.035187 0.0 190.037674 0.0 190.040161 0.0 190.052582 13480.816406 190.065079 0.0 190.067551 0.0 190.070038 0.0 200.093903 0.0 200.096588 0.0 200.099274 0.0 200.101959 0.0 200.104645 0.0 200.10733 0.0 200.110016 0.0 200.112701 0.0 200.128616 371435.625 200.15303 0.0 200.155716 0.0 200.158401 0.0 205.040573 0.0 205.04335 0.0 205.046143 0.0 205.062851 37177.136719 205.081909 0.0 205.084702 0.0 205.087479 0.0 220.075668 0.0 220.078766 0.0 220.081863 0.0 220.100449 26890.498047 220.119202 0.0 220.122299 0.0 220.125397 0.0 223.031784 0.0 223.034943 0.0 223.038101 0.0 223.076019 1009447.5625 223.10788 0.0 223.111053 0.0 223.114212 0.0 226.13501 0.0 226.138229 0.0 226.141449 0.0 226.154358 3822.343018 226.166855 0.0 226.17009 0.0 226.173309 0.0 232.071167 0.0 232.074509 0.0 232.077866 0.0 232.101349 58744.542969 232.121948 0.0 232.125305 0.0 232.128662 0.0 244.139038 0.0 244.142654 0.0 244.146271 0.0 244.167984 12151.539062 244.186081 0.0 244.189697 0.0 244.193314 0.0 246.108398 0.0 246.112061 0.0 246.115723 0.0 246.130371 3553.253906 246.145004 0.0 246.148666 0.0 246.152328 0.0 257.106201 0.0 257.110107 0.0 257.114014 0.0 257.133575 3852.094971 257.149292 0.0 257.153198 0.0 257.157104 0.0 258.090607 0.0 258.094543 0.0 258.09848 0.0 258.114197 3577.006348 258.129913 0.0 258.13385 0.0 258.137787 0.0 271.554413 0.0 271.558655 0.0 271.562897 0.0 271.579865 3174.440918 271.5961 0.0 271.600372 0.0 271.604614 0.0 275.106964 0.0 275.111298 0.0 275.115631 0.0 275.141602 55644.746094 275.172699 0.0 275.177032 0.0 275.181366 0.0 276.079865 0.0 276.084198 0.0 276.088562 0.0 276.105957 3622.357666 276.123352 0.0 276.127716 0.0 276.13208 0.0 285.092804 0.0 285.097351 0.0 285.101929 0.0 285.124756 4095.610352 285.143066 0.0 285.147644 0.0 285.152222 0.0 303.048706 0.0 303.053711 0.0 303.058716 0.0 303.088745 10321.478516 303.13797 28420.9375 303.168823 0.0 303.173828 0.0 303.178833 0.0 321.090332 0.0 321.095795 0.0 321.101257 0.0 321.10672 0.0 321.150391 1257655.75 321.204987 0.0 321.210449 0.0 321.215912 0.0 348.480927 0.0 348.487091 0.0 348.493286 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340333 PEPMASS=321.206 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C11:4 (delta mass:160.0987) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC=CC=CC=CC=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C21H24N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h3-14,17,23H,2,15-16H2,1H3,(H,22,24) INCHIAUX=HTMNYVKUPPHQAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340333 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340333 SCANS=1928 51.569084 1443.361816 62.05978 1714.130249 66.988289 1464.458618 70.065323 8048.891113 72.080948 3472.713379 73.453506 1618.040161 86.096466 16384.121094 88.021645 1633.582153 89.575592 1689.080811 106.563591 1719.923096 120.081688 2928.487793 122.252174 1615.208862 130.065063 1909.173218 130.085876 1830.076782 144.080734 59076.253906 159.092865 1777.51355 161.107254 3071.644043 184.962997 1689.636475 185.653748 1623.589355 199.008118 2459.918701 201.111343 7090.41748 203.0811 16752.46875 204.085205 2593.537598 211.008484 2198.627441 224.92981 1977.623901 228.970154 8416.601562 229.018646 22205.589844 245.092056 12650.798828 246.093857 2337.049805 246.978958 12738.044922 259.330383 1705.730103 277.15921 1888.721924 286.14389 3850.202393 296.809448 2317.877441 299.006409 1778.925781 303.166962 2791.401855 332.224213 2087.042969 END IONS BEGIN IONS TITLE=CCMSLIB00016340334 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C9:0 (delta mass:140.12) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H27NO4/c1-2-3-4-5-6-7-8-17(21)19-16(18(22)23)13-14-9-11-15(20)12-10-14/h9-12,16,20H,2-8,13H2,1H3,(H,19,21)(H,22,23) INCHIAUX=HAOZELDGFAHRLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340334 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340334 SCANS=1929 50.781971 2691.949951 51.26683 1901.128418 55.054878 3359.62085 57.070412 104225.195312 57.073242 5088.983887 57.529572 1695.539429 65.038895 2115.42749 67.054596 19924.103516 71.085892 105954.804688 81.070107 40772.179688 83.085861 4010.329102 84.044785 1935.638062 88.217697 2136.643066 91.05423 52008.691406 95.049194 2478.047607 95.085632 4067.757812 96.148506 2379.024902 103.054443 3794.341064 107.049347 2381.352783 117.008682 2390.95459 118.065407 5296.204102 119.049248 73986.023438 120.080963 8512.035156 121.101692 2815.73999 123.044106 93944.835938 123.116943 21553.576172 128.070251 2516.684814 135.117065 2993.8479 136.075867 1301504.125 141.127457 45986.144531 143.037857 2058.483398 147.044159 73224.46875 159.044098 7007.151855 164.071182 2832.489502 165.05484 733016.625 166.086288 3009.276123 182.08139 975688.5 186.055618 2586.124268 198.055298 4181.489746 201.887604 2795.81543 209.115372 2749.581055 215.455917 2114.717529 255.14537 3742.078125 258.078796 3173.905518 276.102814 20857.464844 276.196198 20495.869141 281.171753 5332.398926 304.193085 3566.570557 304.229675 3421.55957 322.109131 20218.203125 322.199768 25232.849609 322.238922 6318.852539 335.406128 3071.504639 END IONS BEGIN IONS TITLE=CCMSLIB00016340335 PEPMASS=322.285 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C14:0 (delta mass:210.1981) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C19H35N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23)21-15-14-18-16-20-17-22-18/h16-17H,2-15H2,1H3,(H,20,22)(H,21,23) INCHIAUX=RIEBTCRSWOUNKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340335 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340335 SCANS=1930 79.054779 25329.392578 81.034241 3043.01123 81.070465 50676.925781 82.073753 1262.798828 83.049812 10350.624023 83.060928 5940.574219 83.08609 18948.681641 85.065216 12474.680664 85.101624 2643.812988 91.054611 35591.792969 92.057846 1710.185547 93.070374 40622.910156 95.049698 18968.179688 95.060783 411850.90625 95.085861 46410.71875 96.063995 23643.794922 96.089523 2293.771484 97.065147 14528.977539 97.101471 16478.888672 99.044418 7780.989258 99.08078 32118.322266 101.059845 5685.624512 103.054306 4135.939941 105.070175 53469.050781 106.073502 2239.997559 107.049423 176097.109375 107.085777 38686.992188 108.052689 8851.202148 108.088829 2342.971191 109.065018 23609.314453 109.101433 26872.205078 111.044289 7644.875 111.080833 15363.929688 111.11689 3254.652832 112.087181 316818.1875 113.06015 2732.633057 113.089989 16197.729492 113.096626 5104.475098 113.538383 1404.728271 115.038971 7758.743164 115.054619 7503.833984 117.069946 21499.976562 119.049316 3017.938721 119.085754 31039.125 121.065033 31241.015625 121.101303 23439.349609 122.104858 2357.067871 122.941963 1472.927368 123.043976 8479.255859 123.080406 19920.617188 123.116928 58059.011719 125.059715 18811.0 125.096153 23990.011719 126.099785 2093.434082 127.054535 1435.273315 127.075363 7647.87793 127.111954 3095.072266 128.062057 3296.195068 129.070038 18789.517578 130.073425 1604.070801 131.048904 5771.753906 131.085495 34161.519531 132.056213 1827.610107 132.088806 2013.252075 133.064789 226552.359375 133.101105 23818.716797 134.068039 20613.318359 134.104446 2524.592773 135.044312 1778.726807 135.080368 27502.994141 135.11676 18049.960938 136.051865 25705.128906 136.083267 1764.21228 136.111816 1773.463745 137.05954 9039.487305 137.09613 13363.334961 137.132431 5260.90625 138.054947 1550.733521 138.067215 7956.09082 139.075623 16443.132812 139.111694 7520.849609 141.069839 7369.753906 141.091019 7146.238281 142.077103 1446.563599 143.06076 1474.783081 143.072937 1464.649414 143.085236 13779.966797 144.056534 5242.665039 145.064621 12179.089844 145.100876 13440.351562 146.072128 11744.613281 146.104202 2525.382324 147.080292 73263.789062 147.116714 15472.599609 148.084122 7364.240234 148.111969 1509.177124 149.059387 2156.163574 149.096298 19762.623047 149.132568 13325.780273 151.075287 243789.578125 151.111588 20812.144531 152.078598 21125.164062 152.116104 2130.538086 153.053955 2724.56958 153.090912 26496.300781 153.126465 1847.071777 155.031357 80463.84375 155.085388 7437.668457 155.105774 2240.051025 157.06488 30268.982422 157.086853 4864.117188 157.101074 31222.744141 158.071396 1538.314209 158.104172 1814.884644 159.080338 20592.513672 159.116592 8607.728516 160.051788 8783.775391 160.086456 1397.92041 161.059525 111660.195312 161.095718 14609.617188 161.132339 8640.106445 162.062729 10804.395508 163.075211 6587.80957 163.111404 12956.767578 163.147522 3385.799316 165.090698 20434.839844 165.127777 15292.621094 167.069794 11189.916016 167.085159 7781.405273 167.10675 12835.146484 167.143127 1879.930054 169.085678 11865.556641 169.101044 11418.052734 170.072464 18619.632812 171.080231 21438.740234 171.102127 2149.894775 171.116699 6918.159668 172.08786 8838.444336 173.059479 2737.873047 173.096481 10023.875977 173.132187 4845.407715 174.067352 8563.266602 175.07518 49805.378906 175.111435 7900.248047 175.14798 7451.193848 176.083054 421435.78125 177.090576 160949.96875 177.126907 8104.756836 178.094193 17495.0625 179.070099 7443.319824 179.10672 15831.328125 179.14328 2762.774902 181.085587 1816.927368 181.122009 3067.574707 183.080597 3380.52417 183.101715 2263.269775 183.137512 3196.341309 184.087906 2987.397217 185.095978 93284.148438 185.131241 4964.874512 186.099319 11680.688477 187.074661 6486.65625 187.111435 2340.950439 187.516449 1491.573853 188.082825 22513.654297 189.090866 57792.464844 189.127014 6914.361816 189.163513 2611.931885 190.09639 7550.435547 191.068817 1587.470825 191.106781 19994.060547 191.143311 2319.342529 193.085693 11026.507812 193.122482 15626.735352 193.158676 2973.878418 194.116486 1935.590332 195.101074 1871.006226 195.136963 2073.866699 197.096085 2459.818848 198.103989 14207.302734 199.075165 2354.581299 199.111664 12690.801758 199.147964 1949.921875 200.081787 2450.152344 201.091034 24986.361328 201.16362 2943.085449 202.097824 19162.628906 203.106415 32447.050781 204.113434 13256.037109 204.130753 1654.619141 205.083496 1712.410889 205.120621 2746.131348 205.15834 2757.032715 207.101089 6448.662598 207.13739 5090.135254 208.104828 2009.50293 212.082718 1826.474854 213.163132 1669.22583 214.098724 10331.888672 215.106354 25901.015625 216.11232 6944.364258 217.086761 2042.211182 217.122589 20766.041016 217.141968 2941.630371 217.160629 1671.567017 219.102524 1628.950806 219.137619 2536.630371 220.088211 2584.393799 221.116348 8815.167969 221.153107 2463.099121 222.149323 1812.525391 223.132294 2341.49707 224.081802 2950.782715 225.163971 6093.618652 227.106003 31772.603516 228.109589 2186.20874 229.122025 30991.9375 230.129608 43336.5625 231.115677 2082.011475 231.13559 7277.927246 231.173798 1998.040039 233.152466 2029.060303 235.111298 6292.014648 236.119263 1677.763428 238.096436 1794.456055 239.105637 5946.151367 241.085556 7564.848145 241.121765 6723.879395 241.158157 2779.625977 241.193939 5886.965332 243.101547 45665.289062 244.103943 7418.383789 245.153824 1986.45874 245.18985 5463.940918 249.090027 7015.255859 249.124634 2015.128906 249.148666 1779.674683 249.183228 2845.241455 250.098358 8055.527832 251.105759 5862.351074 253.121399 5546.09375 255.101196 6958.852051 259.169159 57703.28125 259.200592 4739.194336 260.172485 5956.711426 260.202026 7586.892578 263.106201 5533.996094 263.141174 5297.51709 263.16748 1613.572144 263.2005 1771.298462 264.112946 5447.537109 264.150665 5825.189941 265.119995 2039.879272 266.092621 5671.899414 267.099976 9745.432617 267.135986 2046.718384 268.107544 2375.116943 269.116882 33250.917969 269.228027 1738.202759 270.12027 3195.210693 274.135162 3337.830322 275.105804 1733.639771 275.200165 8091.492188 276.19754 9822.21875 277.141632 60325.871094 277.17807 7452.588379 277.216705 20658.105469 278.211121 69097.648438 280.109924 1729.296387 281.117157 50010.324219 281.148773 3131.716797 282.120758 11312.871094 287.163422 17099.136719 287.199707 5959.984863 287.234253 2223.37207 289.215057 1957.540649 290.128876 2590.02417 291.13681 6150.815918 292.145721 10691.09375 294.122498 2214.34668 295.136627 2259.173584 295.169006 16324.186523 296.171234 2671.519043 303.228973 2771.279053 304.232941 6110.311035 304.273773 15952.833984 305.173523 11130.861328 305.210052 14994.220703 305.246582 12587.667969 305.275848 3278.096924 306.207428 6867.839355 306.241943 1523.387817 307.227081 2149.190918 308.139679 15944.03125 309.144379 2625.866211 321.202332 10155.426758 321.240845 5476.547363 322.203949 22134.535156 322.242981 22286.630859 322.284637 381047.40625 323.162903 359444.5625 323.215302 15120.261719 323.287994 95159.859375 324.138702 20433.574219 324.167419 68856.539062 324.216217 49919.164062 324.25235 4005.601562 324.290405 9117.75293 END IONS BEGIN IONS TITLE=CCMSLIB00016340336 PEPMASS=323.306 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C16:2 (delta mass:234.1984) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC(=O)NCCCCN INCHI=InChI=1S/C20H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)22-19-16-15-18-21/h12-14,17H,2-11,15-16,18-19,21H2,1H3,(H,22,23) INCHIAUX=FPHKHXITQJBDBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340336 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340336 SCANS=1931 70.065475 26502.929688 71.049614 6540.847168 71.085922 6337.946777 72.081139 1296188.875 79.05452 48488.972656 81.065544 10993.079102 81.070152 244630.84375 83.0494 5699.643555 83.085716 45614.117188 84.080521 5062.643555 85.06498 7283.51416 89.107628 58966.238281 91.054436 44228.050781 93.069885 44839.019531 95.085655 136426.390625 96.794838 5489.568848 97.064888 7922.752441 97.101105 25949.603516 98.060196 36534.953125 99.080559 29789.123047 100.075508 4934.959473 105.069893 31833.320312 107.085655 26669.521484 108.976387 4724.333984 109.101448 56190.59375 111.080605 22712.882812 113.096489 6023.233887 119.085373 29461.21875 121.10128 48871.085938 121.108902 5200.403809 123.080421 9336.640625 123.117104 61336.378906 125.096497 9526.436523 126.091759 5430.878418 133.101166 31712.306641 135.117035 30862.898438 137.132492 7045.129883 139.111343 7430.795898 140.107193 12780.109375 147.117172 27441.199219 149.132278 6858.61084 151.148514 6004.924316 153.127625 6293.520508 161.132721 12901.520508 168.13797 7028.487305 175.149353 8195.912109 217.195389 28009.808594 227.312439 5120.243652 235.205353 8852.294922 252.235306 5588.428711 264.231689 20690.248047 280.245667 5614.747559 305.171783 6599.618164 306.2789 1391257.75 323.146362 24440.101562 323.183411 44326.621094 323.305817 1443870.25 END IONS BEGIN IONS TITLE=CCMSLIB00016340337 PEPMASS=324.228 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C11:0 (delta mass:168.1514) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C17H29N3O3/c1-2-3-4-5-6-7-8-9-10-16(21)20-15(17(22)23)11-14-12-18-13-19-14/h12-13,15H,2-11H2,1H3,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=MBNGUOZTHDVPSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340337 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340337 SCANS=1932 55.017952 1161.778076 55.054527 2856.161377 56.049911 1125.098267 57.070404 6371.913574 57.072506 1182.268066 60.044662 1721.229004 60.78162 1032.590698 62.060181 2543.689697 67.054588 6873.974121 68.049446 1464.831909 68.553024 1108.421509 69.069931 3671.724121 70.065323 2378.80127 71.04921 2314.641357 71.085564 3049.128906 79.054466 6704.530273 79.058876 1166.186401 80.04982 1797.48645 81.069862 8050.716797 82.065079 4088.770508 83.049347 1778.766846 83.060242 3264.107178 83.085526 2289.443604 84.080719 3430.874756 85.101051 3134.55957 85.317734 1120.469238 91.054504 6615.647461 92.057739 2015.215942 93.044449 4393.878418 93.069862 8982.222656 94.065186 1895.503418 95.049149 1905.362061 95.060402 13210.53418 95.085442 9882.138672 97.064873 2017.320801 97.10099 1462.583496 98.059875 2570.657227 99.080833 1467.587646 105.069885 14874.699219 106.073311 1602.108032 107.085442 6573.134766 109.064865 1911.408936 109.100822 2599.775146 110.071259 357771.96875 112.075546 2161.535889 112.087189 2145.212646 112.122421 1479.389038 117.070099 5994.400879 119.085594 5220.290039 121.064735 1317.438843 121.101158 3849.780762 129.069687 4632.65625 131.085342 8680.464844 132.088974 2518.567871 133.064178 1773.016968 133.101044 4716.23584 135.080429 1432.079712 135.116714 2056.331299 136.814163 1202.769531 137.096207 1956.909302 141.069687 2712.210938 142.073532 1300.991699 143.085709 4257.647461 145.101181 4344.719727 147.080612 2599.688965 147.116867 2303.938965 155.085663 6638.875488 156.076782 266061.84375 157.101746 4632.88623 159.080673 1582.010742 159.117264 4593.875488 161.132523 1731.487427 167.085403 2496.492676 168.089508 2074.018311 169.101349 5791.015137 170.105576 2071.504395 171.117325 4476.269531 173.132553 2410.933594 177.091324 1774.166748 179.085785 1447.260864 181.100998 3126.6875 182.104462 2887.204834 183.11731 4348.100586 185.132141 1479.993896 191.111847 1470.384155 193.159683 2028.570435 194.105194 2030.719482 195.117569 3167.502441 196.120865 2542.160889 197.133652 3895.172363 198.137009 1338.593018 199.148117 1862.233398 208.120346 2002.610229 209.133438 2771.925293 210.13707 3769.398438 211.148178 3932.104248 212.115952 1467.835327 215.108505 1604.275024 220.133942 1729.437988 222.137299 2803.791992 223.149185 2572.606689 235.147964 1719.909058 236.152847 2557.318115 237.124542 1184.137695 250.168823 1828.410645 256.111572 1448.328369 258.711273 1341.76062 262.168427 1447.258179 264.182861 5940.233398 265.195587 2781.880127 276.233429 1335.353027 278.223083 24865.560547 278.25058 1932.574097 288.18515 4208.792969 289.196625 1368.347046 296.241791 1388.52417 306.193237 4194.640625 306.220642 6643.254395 306.248535 2636.018066 307.20697 2687.614258 324.203796 10980.802734 324.231506 70628.171875 325.216217 18655.923828 325.248138 1456.724731 END IONS BEGIN IONS TITLE=CCMSLIB00016340338 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C16:2 (delta mass:234.1978) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H33NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17(2)19(22)23/h13-17H,3-12H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1 INCHIAUX=BHGBBAVLEPWVCE-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340338 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340338 SCANS=1933 55.054726 34842.648438 57.033863 2166.744141 57.070244 10656.15332 58.065777 3095.21167 58.693222 1451.746582 59.825535 1598.634399 63.375977 1393.453125 65.038948 2082.299072 67.054764 84628.039062 67.058456 1526.103882 68.693619 1355.415527 69.070465 64797.386719 70.065552 2699.941895 71.085686 3158.597168 72.385185 1469.656372 79.054382 40665.613281 81.070236 148281.578125 83.049278 3125.966309 83.085846 27201.75 83.492546 1467.213257 84.08107 7742.398438 85.065186 1750.565918 90.055138 801889.8125 91.048996 3028.049316 91.053818 29171.945312 93.069725 54919.363281 93.075691 3284.648438 95.049347 2178.776123 95.085411 184598.234375 97.064705 34133.996094 97.100922 11664.991211 99.043793 2688.840576 99.080269 2386.237061 102.091064 13947.34668 105.069572 22000.488281 107.085197 34621.386719 109.100883 67521.46875 109.107323 1602.013306 111.080597 8781.286133 111.116142 2316.519043 113.096481 2909.319336 119.085648 29030.148438 121.1017 44675.480469 123.117348 31188.535156 125.096344 2262.857666 129.754791 1690.955322 131.163925 1564.02356 133.101593 36483.109375 135.116669 52590.070312 137.09581 2664.876221 137.132492 13628.59375 139.112396 1993.163818 143.094574 2403.059326 145.049744 6300.350586 147.116318 23882.666016 149.132065 14743.745117 151.147644 20029.746094 153.127075 1842.921265 161.133148 43005.710938 163.14827 2019.025391 164.115219 2434.967773 175.147629 9197.119141 189.163528 2517.185059 193.139069 2294.68335 194.151245 1782.833252 202.105331 11620.792969 202.841339 1670.222656 217.19635 51090.304688 223.487381 2298.553467 235.204407 28282.091797 240.195618 1932.673462 278.248535 17881.654297 324.055115 2775.365234 324.193512 3182.066162 324.254333 117042.828125 324.293182 3266.208252 END IONS BEGIN IONS TITLE=CCMSLIB00016340339 PEPMASS=324.254 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C14:2 (delta mass:206.1675) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C19H33NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(21)20-18(16(2)3)19(22)23/h12-16,18H,4-11H2,1-3H3,(H,20,21)(H,22,23) INCHIAUX=KDJXIEXCBQNIBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340339 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340339 SCANS=1934 50.474205 1362.108765 53.337612 1249.918335 53.409679 1241.33252 55.054825 36621.285156 56.526035 1303.809814 57.034069 4119.634277 57.070415 14159.835938 57.505665 1367.110229 65.038864 1853.58252 67.054695 99355.742188 69.070282 18913.845703 71.049591 7306.437012 71.085968 15736.53125 72.0812 784098.6875 72.952423 1777.122314 74.096687 7127.824219 75.750572 1693.435303 79.054558 19611.84375 81.070183 118333.960938 83.049385 4550.365723 83.085785 15743.287109 85.065002 22098.164062 85.101433 2707.712646 86.096771 8684.908203 91.054359 28105.445312 93.070099 28639.730469 95.079498 3189.934814 95.085663 66018.523438 97.065048 22776.648438 97.101341 8446.291016 99.080681 18411.591797 105.069931 19616.005859 107.085709 53343.671875 109.065079 3487.597656 109.101372 66136.882812 111.080574 5981.757324 111.116943 4011.201904 113.09642 3280.503174 116.070694 1698.618652 118.086433 762477.9375 119.085655 55662.03125 121.101433 29872.345703 123.080452 5765.355957 123.116997 79227.546875 124.249825 2086.444092 125.096169 8044.325684 126.09153 2002.776978 132.102173 5934.755371 133.101395 67628.9375 135.11702 15408.128906 137.0961 9496.495117 137.132767 3209.898438 139.112473 3839.991699 140.106873 2155.20166 147.116974 29068.234375 149.132874 9725.506836 151.111343 3777.99585 161.132721 15788.171875 163.149017 8097.92041 165.164581 2937.136475 177.128586 2122.2771 187.148392 1870.130737 189.164078 119166.570312 205.158783 3624.566895 207.174957 48846.425781 226.346207 1919.723877 240.196503 1989.328735 278.248383 94572.882812 280.123322 2719.176758 296.126678 1671.595947 306.245209 5448.297852 324.253998 121018.875 END IONS BEGIN IONS TITLE=CCMSLIB00016340340 PEPMASS=324.326 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C16:1 (delta mass:236.2142) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NCCCCC INCHI=InChI=1S/C21H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h17,19H,3-16,18,20H2,1-2H3,(H,22,23) INCHIAUX=BTTJIHDDFVWEJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340340 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340340 SCANS=1935 69.071899 117.0 71.087181 290.0 81.069778 210.0 83.085793 283.0 86.059822 125.0 88.113297 767.0 95.086761 149.0 97.066078 284.0 97.102135 271.0 100.074951 174.0 107.085243 233.0 109.103294 117.0 111.079994 165.0 111.117584 104.0 114.092445 109.0 121.100716 215.0 122.102592 91.0 123.112572 81.0 135.116089 332.0 137.133286 103.0 142.123077 292.0 149.130707 126.0 156.137802 988.0 157.138763 151.0 163.151031 117.0 170.155411 747.0 171.160202 123.0 184.170807 720.0 185.171707 173.0 198.18541 434.0 212.201477 395.0 219.207611 128.0 226.214462 360.0 237.217407 172.0 240.232422 245.0 254.24855 418.0 268.263672 230.0 282.277405 129.0 282.317474 148.0 284.294678 1718.0 285.302399 243.0 323.345612 95.0 324.325714 5974.0 325.327271 850.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340341 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C12:2 (delta mass:178.1353) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C18H32N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-16(18(22)23)13-11-12-15-19/h8-10,14,16H,2-7,11-13,15,19H2,1H3,(H,20,21)(H,22,23) INCHIAUX=PVROSEBNLVSSOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340341 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340341 SCANS=1936 53.185722 1173.240601 55.018284 3005.913086 55.054611 28776.654297 56.04969 17056.414062 56.965199 17189.816406 57.033894 3843.897949 57.07037 10834.796875 58.91658 1534.277954 59.049511 2303.061035 61.370312 1380.468018 65.038834 3067.046387 67.054512 207860.453125 68.058014 2441.961426 69.033806 2647.248291 69.066383 2159.141846 69.070137 51672.835938 70.065407 10055.326172 70.07341 2180.777344 70.277992 1570.247192 70.987526 1328.473999 71.04921 13012.518555 71.085571 2774.458984 72.081024 10959.65625 73.065094 2561.300781 74.060196 1601.908081 79.054375 34190.886719 81.033615 10996.865234 81.069954 159547.28125 82.064987 3693.364746 82.073128 5581.193848 83.049225 12019.300781 83.085579 26596.667969 84.080811 1962263.375 84.959793 6559.985352 85.028328 8161.53418 85.064842 17068.650391 85.078545 2518.406738 85.084091 46339.359375 86.096436 45346.390625 87.044212 2219.422607 87.099869 2338.905273 91.054138 22179.351562 93.069794 35670.488281 94.041275 2587.161133 94.06485 2020.414185 95.049049 31981.988281 95.085426 250064.09375 96.088913 8960.803711 97.064873 12442.657227 97.100891 19378.386719 98.060707 2017.559326 98.095718 2720.978271 98.975006 11168.382812 99.080185 3289.282715 100.075592 3018.20874 101.107239 58261.15625 102.054405 1797.818359 102.090904 12135.977539 102.110641 1737.381226 103.123421 1857.601685 105.069878 40080.378906 107.08551 36536.230469 108.088554 1535.577148 109.064423 8003.328125 109.101097 96402.4375 110.059875 6804.131348 110.096527 2019.749878 111.080269 3776.591797 111.091522 9722.355469 112.075325 21602.580078 112.111565 1785.678589 113.083061 1743.331421 116.985832 13088.782227 117.069633 9117.949219 119.085434 41066.359375 120.080635 3023.083252 120.088631 2483.264893 121.064735 1961.467651 121.100754 23176.435547 123.080414 7327.427734 123.116859 14309.942383 125.005424 8738.478516 127.039207 2146.511475 127.086655 9865.400391 128.070602 32953.082031 128.107071 2493.886963 129.102097 1594218.875 130.086151 706756.5 130.105881 42184.796875 131.090485 16674.546875 131.891357 1923.159424 133.100708 31268.873047 135.080215 3240.877197 135.116592 19426.457031 136.075256 3517.923828 137.096375 3529.187012 137.132614 12182.695312 138.091125 35760.515625 139.110931 1880.660645 141.069641 3299.386719 143.001144 2674.988037 143.085251 5243.852051 145.101013 12746.083008 147.112656 362325.375 148.116531 12427.297852 149.096313 3819.302002 149.132263 6048.662109 150.09137 3289.47998 151.111649 2514.555664 151.148209 8363.80957 155.081467 24698.955078 157.100937 7902.836914 158.99678 2932.64917 159.080643 1988.101685 159.116806 9724.407227 161.010956 2524.93457 161.094894 2975.010986 161.132431 72810.671875 162.136261 2818.741699 163.111038 2379.992188 169.101105 8145.73584 170.063156 2846.84082 171.116684 3871.710449 173.093231 6781.022461 173.132248 6296.247559 175.147736 2995.617432 178.122787 7811.772461 178.158966 2755.361572 179.143082 53011.617188 180.145447 2037.901001 181.10141 2980.709229 183.116516 3224.221924 185.132568 2437.918945 186.105179 3403.509033 186.991562 8990.893555 187.1474 2492.008057 189.009125 1943.744507 189.164719 1998.251831 190.986389 10224.263672 195.113525 7665.601074 195.149963 3085.115723 196.169266 28816.419922 197.132004 2372.340576 199.148026 2089.508301 200.115326 1647.580078 201.164246 2686.961426 205.001953 6151.304199 208.169983 1941.612549 209.13147 2245.180176 210.635941 1589.636719 211.146988 2625.914551 213.163513 1906.274536 215.178421 2085.716797 219.138397 3630.98877 223.009048 2381.04126 223.180649 17648.015625 225.162598 2648.812012 228.144135 11385.642578 228.646744 2142.933594 235.136139 2137.408447 237.149429 13298.880859 244.205704 2670.339844 245.148087 2710.891846 245.649063 3446.005127 246.155258 6918.268555 251.148987 5639.896973 261.233063 12898.078125 262.215942 136104.5625 263.219391 8472.769531 266.153809 2089.80542 275.152313 1950.580322 279.243622 17061.853516 284.154419 2102.083496 289.22699 44005.175781 298.149902 2340.875244 307.159393 4839.867676 307.207825 4374.928711 307.237274 123656.882812 308.218201 36295.9375 309.2229 3214.750732 316.161591 1724.723755 324.249451 7955.687988 324.75 6100.842285 325.204071 37395.730469 325.248047 654831.8125 326.253845 59634.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016340342 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C16:1 (delta mass:236.2136) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NCCCCN INCHI=InChI=1S/C20H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)22-19-16-15-18-21/h14,17H,2-13,15-16,18-19,21H2,1H3,(H,22,23) INCHIAUX=PUORSJUFVCVCHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340342 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340342 SCANS=1937 79.054718 166070.1875 79.1595 35567.273438 81.070389 905344.8125 83.049736 31268.078125 83.086029 1245425.0 84.044983 21731.902344 85.065155 40517.226562 85.101707 62781.101562 86.060326 17714.802734 89.107796 575792.5 93.070297 300611.1875 95.04937 26431.40625 95.085907 687632.625 97.065086 144032.390625 97.101532 481267.71875 97.107368 30163.044922 98.060379 348273.3125 99.080757 136480.203125 100.07592 45968.660156 101.096382 81125.148438 105.070526 17641.519531 107.085747 241986.484375 109.101395 316662.21875 111.080582 185675.078125 111.116959 118788.265625 112.075981 85961.757812 113.096191 46391.183594 114.091461 53742.15625 115.111839 18408.636719 121.10125 975204.25 123.116859 322484.46875 125.096039 169247.03125 125.132385 29068.722656 126.091248 103121.757812 127.111885 33430.269531 128.107544 38084.210938 133.101059 22629.833984 135.116806 978073.9375 137.132446 292640.5 139.111755 235836.578125 140.107071 106195.734375 141.089783 16880.466797 141.127472 47734.578125 147.116943 16597.767578 149.132294 396493.90625 149.144241 23058.837891 151.148361 57151.949219 153.127335 41759.871094 154.122742 106493.507812 155.144028 16043.630859 163.148026 146735.875 168.138275 72319.929688 177.1642 62282.945312 182.15416 64492.996094 196.169098 20075.474609 210.18428 19076.005859 219.210571 653876.0 237.221039 489473.6875 238.218048 21048.587891 254.248123 142219.25 266.247284 539027.5625 266.276001 33938.726562 292.57309 41641.542969 308.294403 25175068.0 315.498444 17268.939453 325.320923 16035541.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340343 PEPMASS=326.179 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C11:4 (delta mass:160.0923) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCC=CC=CC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H23NO3/c1-2-3-4-5-6-7-8-12-15-19(22)21-18(20(23)24)16-17-13-10-9-11-14-17/h3-15,18H,2,16H2,1H3,(H,21,22)(H,23,24) INCHIAUX=JCEUHRNUWBIABL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340343 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340343 SCANS=1938 52.783871 2314.525635 53.257988 2696.614746 60.29805 2549.124023 61.011208 4077.225586 68.916748 2737.993652 70.065453 1219807.375 71.068703 38286.539062 72.081032 32757.5625 72.905182 3371.476562 84.080902 207357.546875 84.086014 7911.887207 85.084427 7847.589844 86.096573 40254.019531 91.054207 14358.55957 93.069855 34567.671875 96.020248 4232.426758 98.060196 14204.924805 99.091888 24998.337891 101.107697 5244.391113 103.054176 96899.882812 110.071465 15932.787109 111.091988 6394.177734 114.055031 18369.009766 115.086609 41633.875 116.070648 970012.25 116.479507 3639.195557 117.073906 48222.46875 120.080811 4233496.5 121.065598 10050.675781 121.084213 312708.4375 124.639481 3302.275635 129.102234 829712.0625 130.105865 46651.132812 131.040909 3361.65332 131.049057 27515.818359 136.075668 210417.921875 137.079117 14797.200195 139.086777 19209.726562 147.044312 7605.621582 155.081696 4474.65918 156.077103 13096.385742 166.087296 4026.608154 181.117767 3713.772461 181.13443 11817.026367 183.149414 6210.054199 191.080734 3717.371582 195.112915 3650.933105 208.14473 7665.311035 209.128693 19035.703125 211.143433 6437.230957 213.123474 12277.955078 217.133667 66272.296875 218.136276 5250.968262 226.155167 477207.25 227.158371 57286.941406 229.642136 13858.228516 230.143295 3873.536621 236.141479 3529.24707 239.56572 3127.35498 240.133804 4681.853027 245.129288 17491.623047 247.144501 38832.765625 252.644424 334547.0625 253.146118 99901.898438 254.651581 11909.585938 262.107452 17503.597656 274.154907 47216.886719 275.138 5864.77002 279.133636 228376.171875 280.13736 30208.173828 292.165497 56431.480469 293.169556 5477.965332 302.149841 7692.27002 310.174072 5121.32373 320.160583 77998.21875 321.16333 16913.164062 326.178467 66681.929688 326.679993 31681.115234 361.225525 11432.602539 362.229065 4524.373047 371.209076 22184.167969 373.224182 19204.396484 389.218719 257809.546875 390.221558 55736.203125 407.229645 50191.285156 408.232666 13371.606445 504.282745 74149.851562 505.284668 30060.783203 536.286316 25793.435547 537.29364 4664.239746 566.420959 16367.253906 END IONS BEGIN IONS TITLE=CCMSLIB00016340344 PEPMASS=326.268 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C16:1 (delta mass:236.2134) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17(2)19(22)23/h15-17H,3-14H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1 INCHIAUX=TVSSKTCCNZLTST-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340344 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340344 SCANS=1939 77.999611 3918.278809 79.054741 118907.507812 80.058159 22843.759766 81.070396 467954.78125 82.073875 44132.070312 83.049568 10703.005859 83.086037 384977.75 84.089478 50519.726562 85.065155 33921.359375 85.101654 111787.046875 86.060463 44531.449219 86.09687 8595.845703 86.104897 20173.011719 87.045044 4214.826172 89.060127 74024.75 89.07119 6531.640137 90.055389 5649334.5 91.053589 23090.041016 91.058784 237750.8125 92.059502 10266.439453 93.070267 202654.96875 94.073601 29681.076172 95.016045 9840.723633 95.049507 9250.380859 95.085884 449224.3125 96.089249 59447.757812 97.065063 101978.375 97.101517 307293.9375 98.060402 4504.450684 98.068855 5663.841309 98.104904 47382.640625 98.984337 4473.850098 99.080727 43416.15625 100.039818 16926.265625 100.075981 28009.085938 100.112503 8818.599609 101.059753 8976.086914 101.254219 4070.0979 102.055099 4692.490234 102.128143 17192.224609 104.070541 16998.445312 105.070435 26248.447266 107.085815 188877.671875 108.089081 34264.296875 109.101372 248898.90625 110.104996 36239.960938 111.080559 73782.789062 111.116982 115871.195312 112.083801 20509.798828 112.120506 23611.847656 113.096275 30252.025391 115.07531 18737.753906 115.111343 7656.26709 116.070633 61029.1875 116.078171 7474.486816 117.07444 4591.837891 118.049782 4974.430176 118.086624 6354.626953 119.085426 32068.027344 121.064819 7353.800781 121.101273 465676.21875 122.104561 72632.84375 123.080826 4861.242676 123.108322 5660.183594 123.116829 169202.625 124.120331 28866.386719 125.096115 62948.835938 125.13253 25861.378906 126.099838 25234.046875 127.111839 16764.214844 129.091415 8434.0 129.127136 9371.486328 130.09407 7060.275391 131.085297 5516.195312 133.085785 36888.816406 133.101059 45078.875 134.104141 5727.581543 135.11673 375808.3125 136.120148 79889.648438 137.096024 9679.017578 137.122345 8252.982422 137.132278 129034.632812 138.136017 9533.499023 138.474991 4292.887695 139.11174 56117.015625 140.115402 32813.648438 141.116241 4248.887695 141.127182 16218.615234 143.106857 9022.115234 144.109619 4657.789551 145.100357 6459.790039 147.116272 24992.960938 149.132385 187513.984375 149.144363 6660.492188 150.135757 58783.820312 151.086243 5846.224121 151.148315 37063.285156 152.151474 9175.938477 153.127136 44164.9375 154.130585 27387.650391 157.121979 4704.587402 161.132019 20571.703125 163.147903 76793.640625 164.151428 39613.734375 165.164001 8322.988281 167.142899 25751.917969 168.146317 10675.31543 173.117569 5134.489746 175.1474 7157.536133 177.163269 41396.988281 178.166092 30368.597656 181.158844 9040.283203 182.162399 16750.261719 183.101181 24467.279297 185.153107 5361.479492 189.163498 17927.607422 191.179337 23539.263672 192.182648 17840.78125 195.173981 5003.59375 196.178223 10150.719727 199.168594 4518.29248 200.173096 8591.488281 205.195084 5471.808594 206.199158 6533.71875 207.173935 16983.892578 207.210068 6570.769043 210.19313 8475.141602 214.25293 59154.199219 217.194809 23766.601562 219.210495 162462.046875 220.21402 41151.242188 235.205582 27090.089844 237.221024 166932.625 238.224594 33219.515625 239.23645 20642.833984 240.232101 4915.14502 242.210968 4881.932617 247.241562 49521.78125 248.245117 107800.757812 249.223007 5410.006348 249.247467 32000.185547 265.252136 59954.773438 266.255219 119813.148438 267.25824 26383.388672 268.262726 6264.072266 280.263367 56397.878906 284.265076 30334.105469 285.268158 5571.202148 295.809601 4697.158691 308.257812 18747.589844 310.27356 77809.515625 310.309692 153827.375 311.278931 4961.418457 311.313538 17866.589844 325.236481 5499.729004 325.273102 29365.611328 325.331268 4725.789551 326.229553 8261.581055 326.268921 344691.15625 326.377319 364866.53125 327.197174 8771.326172 327.23233 16413.509766 327.272064 116269.023438 327.336273 103857.179688 327.380768 117189.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016340345 PEPMASS=326.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C12:1 (delta mass:180.1512) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C19H39N3O/c1-2-3-4-5-6-7-8-9-10-14-19(23)22-18-13-17-21-16-12-11-15-20/h10,14,21H,2-9,11-13,15-18,20H2,1H3,(H,22,23) INCHIAUX=USMKSOZZBPXAQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340345 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340345 SCANS=1940 53.039188 4121.262695 55.018456 9744.956055 55.052448 2367.084229 55.054951 59351.203125 56.965534 2815.762451 57.034134 5461.006348 57.070633 35787.640625 58.065834 45568.003906 59.990833 14187.603516 60.04491 2804.940918 65.039093 2816.924805 66.664543 2153.474854 67.051552 4298.737793 67.05484 87536.828125 68.058113 2473.755615 69.03418 3375.381348 69.06694 3425.90918 69.070473 82786.148438 70.065666 25481.710938 70.096344 9089.992188 70.958763 2408.36084 71.049622 13058.099609 71.086113 24405.537109 72.044525 2452.436035 72.081337 300331.375 73.084602 13660.540039 75.092239 3031.465088 79.050354 3794.26123 79.05471 75134.820312 81.033913 2262.342529 81.070374 181734.59375 82.073586 11512.728516 83.049561 8713.003906 83.085922 46512.183594 84.081253 81354.640625 84.089027 3173.104736 85.028694 10856.349609 85.065216 9764.850586 85.101532 8729.175781 86.09687 4782.408203 86.990448 2545.556396 88.022018 38515.992188 89.060455 3232.395508 91.054596 76236.445312 92.057755 4048.798828 93.070282 86276.328125 95.049431 10051.62207 95.085869 112515.734375 96.088997 10079.925781 97.065048 12407.532227 97.10144 33213.976562 98.060349 5181.642578 98.984726 2616.303711 99.080734 12491.276367 99.886673 2186.382568 101.079529 2351.893799 103.054596 2614.675293 105.000732 3263.982178 105.070129 57372.65625 106.073013 3044.939941 107.049385 3136.761719 107.085838 49507.757812 108.088829 3057.8125 109.064995 9975.764648 109.101372 56543.214844 110.104347 2524.720215 111.04451 2101.75 111.080429 14095.744141 111.116943 10480.199219 112.112282 99552.34375 113.115417 9445.079102 115.054665 3790.436279 115.086349 2420.669434 116.05294 36610.183594 116.060585 2935.927002 117.070023 42659.09375 118.07309 3251.836426 119.085518 39551.9375 119.338142 2252.648193 120.089386 2621.47583 121.065109 3042.85083 121.10125 57572.882812 122.027138 28258.720703 122.10466 2585.82373 123.08036 5527.418457 123.116646 23786.376953 125.096375 4067.068848 128.062119 5373.682129 129.069992 43466.878906 129.138489 11303.554688 131.085663 40329.34375 132.089005 3054.238281 133.064835 3670.676025 133.10112 28348.462891 135.080429 9824.952148 135.116913 30758.193359 136.119705 2452.297852 137.09549 3775.75293 137.132462 5239.025391 141.069763 26034.03125 142.075699 4145.895508 143.085541 42781.605469 144.063141 5191.244629 145.064957 3001.266846 145.101181 24906.878906 146.104706 2530.737549 147.080002 9702.233398 147.116669 15035.171875 149.095673 4521.96875 149.13237 29004.796875 151.111771 5451.177246 153.090622 2791.234619 155.085114 30564.103516 156.011322 3504.240479 157.101257 31908.457031 159.11676 23297.546875 161.132843 16002.943359 163.112091 5257.07666 163.147644 16129.84375 165.127457 2479.692383 167.085571 11452.183594 168.091949 4533.852051 169.101074 29884.443359 170.104523 5697.5 171.116943 29216.681641 173.132324 14798.648438 179.085205 2732.765625 179.105255 2688.288574 181.101212 18326.910156 183.08017 3314.92627 183.116425 27699.044922 184.073959 3236.483154 184.12207 2752.328613 185.132523 16092.597656 187.111282 2294.087402 187.147217 2416.278076 191.107239 2481.458496 195.117188 16067.490234 195.136917 2299.489014 197.133118 19473.662109 199.148178 10200.351562 205.195404 3619.603271 207.116898 3110.354736 209.132294 10378.435547 211.147507 15652.913086 213.126007 4611.943359 213.162872 4319.66748 219.117661 2577.437988 223.111496 2533.951416 223.147766 4394.301758 225.163101 2932.34375 228.965469 2820.797607 237.164444 4812.321289 237.232773 2480.539307 238.216034 209947.25 239.219147 33518.964844 243.137405 2977.130859 245.152176 3325.755127 252.231415 54218.152344 253.23526 9942.344727 255.242004 23680.076172 265.193848 18975.175781 269.258667 2811.387939 275.200928 5584.213867 283.26355 3068.241211 285.124512 2340.032715 289.193909 3386.2854 293.210632 3478.489746 307.202728 16864.863281 307.267517 2785.418945 308.129578 4542.443359 309.289154 114003.0625 310.292084 14638.576172 310.309387 11644.537109 311.31131 3019.01416 315.651398 3186.344971 325.215393 133172.484375 325.298035 3537.180664 326.218689 34658.910156 326.315857 454479.0625 326.718353 2314.488281 327.007843 22366.322266 327.155609 3085.838135 327.194702 11524.857422 327.230438 38237.816406 327.316437 91050.8125 328.234863 5204.862305 328.279205 3011.405273 328.318024 16468.408203 END IONS BEGIN IONS TITLE=CCMSLIB00016340346 PEPMASS=326.341 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C16:0 (delta mass:238.2288) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C21H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h3-20H2,1-2H3,(H,22,23) INCHIAUX=ZUVJPPGVSJMBKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340346 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340346 SCANS=1941 77.091789 3991.918945 78.298378 3242.561279 79.425598 3558.573975 81.070175 9011.118164 81.710495 7279.777832 83.085831 23997.929688 85.101448 23362.650391 88.076172 190459.5625 88.112503 67231.078125 89.048981 3502.832031 89.059906 22081.910156 93.07019 5117.946289 95.085815 7568.296387 97.064697 5809.637207 97.101822 12216.703125 100.075928 9927.401367 102.091675 131841.140625 103.094788 6419.450684 111.88044 4113.102051 114.091522 6038.428711 116.107071 39450.097656 121.100189 4087.730469 130.122635 21496.320312 133.085815 5752.352051 144.138046 20230.732422 158.153687 46752.402344 170.685913 4003.32666 172.16922 21131.505859 174.297867 4163.203613 186.184845 5077.965332 200.200836 7140.813965 256.263092 1616728.0 257.266357 333565.5 257.294464 7676.223145 258.269226 17642.878906 284.294739 7416.466309 288.550598 4472.641602 325.345612 6366.888184 326.34137 8347568.5 327.344604 2316321.25 328.347778 159490.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016340347 PEPMASS=326.341 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C16:0 (delta mass:238.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C21H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h3-20H2,1-2H3,(H,22,23) INCHIAUX=ZUVJPPGVSJMBKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340347 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340347 SCANS=1942 75.044739 2064.914307 78.183464 980.716187 79.054802 2009.498657 81.069984 35535.113281 81.708481 1656.454834 82.07486 1106.603271 83.049965 1677.093262 83.085594 35193.859375 84.089195 3285.596924 85.065529 5830.456055 85.101234 39634.703125 86.097115 1460.085693 86.10508 2309.130859 88.075745 16218.616211 88.112831 7841.516113 88.444443 1074.994507 89.059624 15721.68457 93.070786 6674.753418 95.085487 46574.308594 96.089584 5737.567383 97.06543 4287.498535 97.101105 37939.148438 98.105225 2316.213867 98.98468 2439.026611 99.081329 5825.058105 99.117455 1752.964722 100.076141 1227.027588 101.060204 2712.39917 102.091362 9833.402344 103.075455 12172.148438 107.086533 7423.247559 108.089935 1400.091187 109.101067 27242.771484 110.072617 1127.699341 110.105156 4781.12207 111.080971 2384.318848 111.106544 1202.33728 111.110115 1892.869263 111.116661 13848.354492 116.108086 5057.771973 117.092133 6479.092773 119.086685 7819.02002 121.102425 8363.158203 123.116615 17500.998047 124.120163 1674.592285 125.096626 3581.393066 125.133881 5259.232422 133.101959 1571.739624 135.11647 9165.785156 137.132507 8599.335938 139.113098 4870.01123 144.139648 2032.615356 145.102371 2217.784424 145.123398 1784.381226 147.117554 1683.045654 149.132401 8606.90625 150.137375 1568.450317 151.149384 1898.497559 153.129547 1881.77771 158.156097 5801.677246 163.149902 5178.891113 165.164871 1390.614502 165.686554 1451.329834 167.14447 1868.58667 172.171326 2648.181885 177.165665 2520.509277 178.552475 1230.568359 191.180664 2158.23877 201.187653 1899.714355 203.183395 1381.391846 209.192062 1400.980713 215.202515 1841.351074 247.245605 1688.670288 249.706985 1177.178711 256.263 112894.429688 256.559875 1216.87854 257.266785 25384.091797 265.255859 1466.84082 267.271576 7332.532227 282.282135 2188.125977 284.266479 2038.008545 284.293518 8817.459961 285.27774 62520.480469 286.281067 15392.847656 303.29184 2056.867676 308.294739 9013.386719 310.31546 4656.267578 310.349121 2461.658447 325.293213 4507.563965 325.333527 13877.03418 326.307922 165205.4375 326.340576 725254.9375 327.269501 6197.700195 327.282349 5605.519531 327.310669 48267.542969 327.343933 220881.90625 328.268066 9845.585938 328.316528 4806.29834 328.349121 14412.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016340348 PEPMASS=326.341 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C16:0 (delta mass:238.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C21H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h3-20H2,1-2H3,(H,22,23) INCHIAUX=ZUVJPPGVSJMBKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340348 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340348 SCANS=1943 85.101112 1026.053589 88.075752 8696.435547 88.111992 1970.867188 90.976601 2238.617432 91.923134 1234.664062 95.520592 969.35968 97.100945 1249.206177 102.091438 5584.96582 116.106827 1142.532104 131.619278 1049.009399 144.032211 1151.501587 156.324661 1193.980347 158.154602 1697.343384 233.899979 2251.96582 256.263336 70862.804688 258.170532 1067.13916 259.702545 1043.723145 261.894165 4723.851074 273.210602 1231.224121 279.179871 1134.842773 279.905487 1048.331543 326.184662 24165.455078 326.341522 569671.8125 334.7789 1042.21814 END IONS BEGIN IONS TITLE=CCMSLIB00016340349 PEPMASS=326.341 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C16:0 (delta mass:238.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C21H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h3-20H2,1-2H3,(H,22,23) INCHIAUX=ZUVJPPGVSJMBKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340349 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340349 SCANS=1944 57.07058 17090.552734 57.073296 1914.526489 58.0658 3230.0979 67.342453 1562.2677 67.892868 1352.60791 68.559067 1668.841187 69.070389 3692.443115 69.689697 4761.049316 69.693771 11886.277344 71.086105 9668.99707 73.401329 1307.975464 74.060699 7580.444824 83.086174 2351.506104 85.101387 1970.029053 88.075928 16412.462891 88.11216 1841.986938 90.976891 2487.003906 97.100731 1674.541626 102.09169 9958.660156 116.106926 2384.479248 186.221375 8142.679688 256.262817 48600.535156 326.061737 16133.37793 326.103943 13671.794922 326.188995 6286.756836 326.340729 240133.75 326.37793 80711.554688 326.561127 7922.421387 334.715393 1406.184326 END IONS BEGIN IONS TITLE=CCMSLIB00016340350 PEPMASS=326.341 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C16:0 (delta mass:238.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C21H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h3-20H2,1-2H3,(H,22,23) INCHIAUX=ZUVJPPGVSJMBKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340350 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340350 SCANS=1945 71.086006 5112.342773 73.028793 4172.583496 74.06002 2674.577393 81.069778 916.602112 83.085396 1143.387695 85.101128 2354.018311 87.043907 17280.941406 88.075943 14966.719727 88.112076 3851.019287 89.059349 3427.25293 91.004738 516.550842 92.277855 503.372101 93.069962 746.784363 95.085632 937.740967 97.064972 1043.153931 97.101265 490.587158 100.075821 822.21521 102.091438 8387.834961 107.085396 621.552185 109.064369 576.909607 109.101112 648.877625 115.075546 496.768982 116.106979 3489.757568 118.677795 483.877838 121.1007 880.146423 123.081444 550.563843 125.021042 528.092163 130.123215 1185.80188 131.070267 1077.386475 133.085876 2627.959961 144.138107 967.559753 158.154785 3513.72998 172.169968 1053.684082 175.095306 692.704773 177.112442 557.335144 186.222595 898.755798 197.078873 534.795044 244.83493 524.485046 256.263 49770.382812 281.137909 1139.913208 284.294128 691.913879 305.301117 550.92572 326.163269 1920.956177 326.342163 267558.21875 326.375702 14623.235352 327.103973 788.193359 327.14325 1238.611328 331.903442 600.701782 END IONS BEGIN IONS TITLE=CCMSLIB00016340351 PEPMASS=326.341 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C16:0 (delta mass:238.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C21H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h3-20H2,1-2H3,(H,22,23) INCHIAUX=ZUVJPPGVSJMBKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340351 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340351 SCANS=1946 77.00592 2448.568115 78.776489 1807.95105 79.054634 3885.081299 79.971848 2015.964233 81.070457 64988.121094 81.460091 8256.226562 81.710464 2580.852295 82.073792 2429.206543 83.049759 4173.740723 83.086075 74567.734375 84.089157 7087.492188 85.064995 10716.401367 85.096901 2896.547852 85.101685 77451.5625 86.060516 2943.430664 86.104897 4608.605469 88.076134 69971.757812 88.112579 32093.359375 89.060188 32096.132812 89.07946 2946.152344 93.069946 13305.782227 95.015938 9544.962891 95.085945 82450.570312 96.089211 4429.61377 97.065041 11518.558594 97.096001 3504.148193 97.101616 72833.851562 98.104866 4398.488281 99.080574 8839.273438 99.117401 2512.134521 100.075981 2912.135742 101.059883 4323.082031 101.559792 1893.770264 102.091675 61046.359375 102.128181 3973.866211 103.075638 14166.705078 103.094894 2096.828857 106.065216 8051.424316 107.085609 13473.297852 108.700699 2040.300171 109.094627 3801.449463 109.101479 61357.667969 110.104706 9319.741211 111.044296 30169.427734 111.080406 11004.248047 111.117043 31453.398438 112.120789 2684.449707 113.096062 2511.246094 114.091454 2194.484619 114.271835 1830.01416 116.107277 14318.483398 117.091156 7973.587891 119.085983 2855.251221 121.101151 19469.189453 123.092018 3357.188965 123.116722 34829.566406 124.075394 3119.45459 124.119759 4997.078125 125.095909 8769.716797 125.132233 10520.986328 126.135323 2006.656982 127.111557 3365.985352 129.054352 8249.227539 130.122925 4449.105469 131.106415 2862.29541 133.10083 3540.468262 135.116425 16997.501953 137.132553 15195.93457 138.135422 2236.591553 139.111542 9243.635742 143.085403 2576.844727 144.137604 10258.600586 144.651657 2054.843994 145.122375 2763.911865 147.116959 3460.355469 149.070786 2525.349121 149.132446 17071.710938 150.135315 3063.060791 151.086533 100111.859375 151.147995 7946.794922 152.089783 3857.775391 153.127182 3908.517334 155.05809 3473.919189 155.070145 65759.101562 155.141632 2261.539062 156.073425 3892.628418 158.153793 21260.953125 163.147507 12234.641602 165.163315 3962.129395 167.142654 4565.793457 172.169296 15360.850586 173.131454 2498.947021 173.153366 2165.517822 175.148163 2540.316895 177.164093 4314.349609 179.17868 2589.304688 181.159042 2718.546875 183.116287 2049.471191 186.18457 3863.457031 187.168625 3651.919678 191.179001 4389.429688 192.181305 2246.166504 193.194885 3559.538574 197.13121 2345.265137 201.165115 2458.759033 201.184341 2941.417725 207.669373 2018.044189 214.199463 2168.366211 214.21759 18933.689453 214.25267 23822.806641 215.221176 2629.568359 217.10701 13805.902344 225.163696 3085.686035 229.217178 2600.82666 231.173996 9325.148438 233.898087 1993.230591 234.134995 1920.923584 247.242462 3005.069824 256.263184 450820.46875 257.266632 100367.304688 257.294037 2644.918945 258.26889 4492.626465 265.252594 3792.025146 266.284485 2858.592285 267.265137 7175.622559 268.270081 2531.186279 270.279297 18249.615234 282.278656 9694.842773 284.293945 11132.426758 285.278229 74093.15625 286.281128 20986.308594 291.267792 2781.900879 303.287994 2836.146973 308.296387 15703.549805 308.328918 2486.272461 309.256653 3565.758301 309.316742 15201.101562 310.27536 3424.526611 310.311096 7780.020996 325.252136 8311.725586 325.343933 3513.987793 326.305908 216270.265625 326.341431 2909531.5 326.376221 186794.296875 327.107056 4516.458008 327.143066 7211.390137 327.271606 129455.453125 327.309113 58787.484375 327.344696 866425.5625 327.379761 51577.527344 328.269745 33712.953125 328.312683 6094.94873 328.348022 58645.3125 328.382385 3519.567383 END IONS BEGIN IONS TITLE=CCMSLIB00016340352 PEPMASS=326.341 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C16:0 (delta mass:238.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C21H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h3-20H2,1-2H3,(H,22,23) INCHIAUX=ZUVJPPGVSJMBKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340352 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340352 SCANS=1947 79.054504 7225.243652 81.065872 2500.308594 81.070389 64396.480469 81.710495 3223.819092 82.073631 3473.711426 83.049469 7453.555664 83.086014 74590.203125 84.089043 6619.890137 85.06514 7975.608887 85.101646 90346.21875 86.104553 3021.752197 87.044136 2773.154297 88.076141 77738.757812 88.112541 36507.871094 89.054932 2007.244019 89.060104 46245.246094 89.079323 1771.056763 93.070366 10925.010742 95.016174 6096.151855 95.085915 100300.890625 96.088974 10583.083008 97.065132 12085.045898 97.101524 69924.023438 98.104568 7306.846191 99.080551 6909.388184 99.116913 2789.707031 100.075783 5976.27002 101.059837 8771.72168 102.091652 51852.53125 102.127716 2294.661133 103.075714 30589.113281 103.094444 2868.12793 105.070076 2162.86499 106.064957 3602.011475 107.085861 14576.797852 109.101379 62063.078125 110.104668 7954.410156 111.044106 32204.171875 111.080551 11577.145508 111.11705 30352.181641 112.047516 2236.306396 112.120178 2460.810547 113.059341 1866.40564 113.096107 2773.145752 113.132141 1826.648438 114.091515 2653.855225 115.075325 1867.283203 116.10717 16798.212891 117.091141 10577.140625 119.085571 5427.101562 121.101379 18682.150391 123.080368 7868.446777 123.0914 1945.516968 123.116829 35006.929688 124.075745 5242.611328 124.120003 2306.710205 125.096054 11202.373047 125.132362 7070.164551 127.111984 3185.115723 129.054932 2532.042725 129.090729 2631.152832 130.122971 5248.519531 133.076141 2010.483398 133.085663 7398.858887 133.100952 2586.062256 135.116837 18534.041016 136.11998 1795.4823 137.132446 16627.763672 138.135818 1596.280762 139.111237 11544.094727 142.120819 1419.806152 143.085678 1697.246826 144.137955 8711.688477 145.101166 1764.015015 145.122208 2734.975098 147.116623 2153.993164 149.070175 3003.077881 149.132538 15612.235352 150.135895 3541.881104 151.086517 58318.257812 151.11116 1858.64917 151.147781 8390.300781 152.089905 6595.32373 153.127365 8052.42334 155.070038 60526.300781 156.073456 2276.587891 157.121613 1846.943237 158.153931 23566.103516 159.137482 3463.137451 159.157318 3022.917725 161.096039 1883.003906 163.148224 11622.480469 164.15152 1535.152954 165.163757 5472.961426 167.142853 3167.308594 169.100311 1822.248779 172.168869 13781.035156 173.153458 5513.383301 173.172546 1716.198608 175.146927 1738.455078 177.163589 7296.504883 179.17865 2162.82666 181.157776 2046.660522 186.185104 2643.381592 187.111893 1825.278931 187.16893 3031.261963 189.126724 2054.231934 189.164642 1644.385864 191.179138 2531.013672 195.174118 2198.862549 200.200714 3496.301514 201.164505 1873.623901 201.184082 2822.4104 205.195786 2372.402832 214.216476 8640.574219 214.253326 13060.146484 215.199493 2767.249268 217.106262 8987.101562 217.159103 2086.298584 219.208252 2011.055298 229.215607 2107.825195 247.241348 7651.29541 253.193268 2244.311768 256.263062 533034.75 257.266479 116073.632812 258.269714 8366.217773 265.251099 10789.606445 267.266174 13907.085938 268.271179 2097.772461 270.277893 2283.756104 282.276703 11056.439453 284.295441 10167.479492 285.277924 129016.257812 286.281525 29840.880859 290.292175 1776.303467 303.288818 2603.383545 307.297272 1647.862549 308.294189 12688.003906 309.256775 5807.116211 309.31366 9747.947266 310.311493 6038.836426 325.251251 2824.161865 325.345581 2102.359619 326.306396 199478.59375 326.341217 3331003.25 327.228577 22030.074219 327.266785 86400.554688 327.309723 53550.535156 327.344482 996908.25 327.378265 41306.257812 328.23291 2957.291992 328.269775 22786.494141 328.313629 7566.491211 328.348206 78270.539062 328.384491 4106.038086 END IONS BEGIN IONS TITLE=CCMSLIB00016340353 PEPMASS=326.342 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C16:0 (delta mass:238.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C21H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h3-20H2,1-2H3,(H,22,23) INCHIAUX=ZUVJPPGVSJMBKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340353 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340353 SCANS=1948 78.621826 1054.616333 79.055435 1264.54248 81.071175 6001.142578 83.086884 5856.718262 85.102562 9870.461914 88.076195 8835.908203 88.113274 4762.773438 89.06105 8795.602539 90.977676 2484.090576 95.086983 10129.616211 97.102608 6961.501465 98.828049 1085.6521 101.061218 990.399719 102.092651 7028.766113 102.128891 2495.698975 103.077019 5749.545898 106.065758 1665.930054 109.102776 5481.724609 111.117928 2089.357178 112.116409 1021.202637 112.443642 1130.083496 118.492744 1021.56366 121.102303 1253.001587 123.082085 7977.458984 123.093079 2400.933105 123.118011 2210.82666 124.076813 1754.862671 130.876709 1111.953979 133.077942 1356.731689 133.087158 4114.083496 141.019226 1104.494019 144.927719 1159.93457 149.072632 3599.076904 151.086517 46330.917969 152.091629 4927.781738 158.155945 2181.858643 160.723785 1064.735474 198.364151 1145.966797 214.252945 13574.96875 215.258621 1253.490356 233.902756 2094.463623 256.263336 66096.484375 257.266235 14844.098633 261.898834 7058.928711 263.89325 1628.061768 267.270752 1763.452271 271.148163 1804.453003 284.298096 1307.216064 285.283203 13545.6875 286.286163 1645.842041 325.332611 2264.021484 326.347015 483428.0625 326.3815 112710.820312 327.142639 9907.962891 327.229218 24208.021484 327.350311 139030.75 327.384949 33811.792969 328.154633 1379.763794 328.234131 3630.083008 328.347809 9449.696289 END IONS BEGIN IONS TITLE=CCMSLIB00016340354 PEPMASS=326.342 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C16:0 (delta mass:238.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C21H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h3-20H2,1-2H3,(H,22,23) INCHIAUX=ZUVJPPGVSJMBKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340354 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340354 SCANS=1949 71.086395 133.0 74.059204 131.0 81.069817 214.0 83.084839 170.0 88.075348 586.0 88.111961 118.0 89.06044 147.0 93.069489 99.0 95.084663 438.0 97.06411 118.0 97.100243 143.0 99.045059 149.0 102.090652 488.0 103.074028 82.0 105.069443 78.0 107.083061 112.0 109.100983 357.0 114.091324 149.0 116.107262 203.0 119.085503 169.0 121.102112 151.0 122.104149 96.0 123.041832 266.0 123.078079 172.0 123.118248 88.0 125.019341 111.0 125.059898 130.0 125.094757 89.0 130.078888 96.0 130.12233 171.0 135.079086 118.0 135.118073 92.0 137.058334 92.0 139.07431 76.0 139.112488 76.0 144.137772 199.0 147.114578 86.0 148.02002 78.0 149.09758 86.0 149.131561 118.0 151.074112 86.0 157.094788 85.0 158.154938 341.0 165.049408 112.0 165.092743 77.0 165.980759 80.0 172.17157 115.0 173.129761 76.0 177.16745 78.0 179.068756 143.0 181.082718 188.0 183.064072 266.0 186.183121 127.0 193.083969 106.0 197.078903 149.0 209.078812 257.0 219.097931 111.0 225.07695 98.0 237.107086 122.0 255.118271 323.0 256.26355 11489.0 257.268402 2150.0 258.270996 210.0 267.121368 163.0 270.279053 110.0 284.296448 257.0 285.282318 295.0 293.13382 93.0 324.149811 91.0 325.167572 174.0 326.341827 25315.0 326.640106 111.0 327.344604 6028.0 328.346893 537.0 329.156647 165.0 329.35318 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340355 PEPMASS=326.342 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C16:0 (delta mass:238.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C21H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h3-20H2,1-2H3,(H,22,23) INCHIAUX=ZUVJPPGVSJMBKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340355 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340355 SCANS=1950 50.095383 554.955261 51.305771 517.52356 53.504505 531.700073 53.522911 577.573242 55.054779 1020.967651 56.379704 531.741455 56.621136 576.211914 57.070408 6687.787598 57.071564 496.65976 57.518414 571.81134 58.065693 3355.179688 62.060539 17186.048828 62.149746 620.053101 63.356022 562.554749 66.968903 671.514038 69.070358 3210.438477 70.065575 1570.454834 71.085968 4318.442383 72.044731 664.640503 79.054543 894.58136 81.070114 5030.651367 83.0858 3043.588379 83.885124 788.880127 85.101471 3128.378174 85.345146 739.302979 88.075981 1179.867798 88.112335 1483.358887 89.059776 713.20929 93.070251 1163.394165 95.085854 3033.040527 97.101486 1047.932007 102.091553 1349.072998 107.086029 1167.410156 109.101555 3787.553223 115.0877 741.005737 116.972107 1097.75769 119.085991 864.278625 121.101463 2406.098877 123.117249 1071.345459 128.539719 736.49585 133.102417 696.605225 140.144028 967.742126 141.228928 638.424866 145.10202 696.092957 145.841034 730.94519 152.379196 798.081116 167.107635 716.741089 186.222366 23468.25 187.225952 1635.645508 213.703796 831.168518 233.900131 2973.198975 235.000336 735.215759 235.896118 1253.690063 238.879959 778.547791 243.884308 1076.134399 256.263672 15370.898438 257.266998 2925.828369 261.895447 5442.067383 262.878082 874.749634 262.89444 876.327332 263.89093 2948.015869 266.838165 741.731934 279.904388 991.09314 283.619812 730.855469 284.911072 1156.369141 285.29837 1055.571289 310.311127 2901.099121 326.305328 3447.942627 326.34259 121168.4375 326.378632 264264.3125 327.34613 30177.013672 327.382172 73227.164062 328.34787 1163.58667 328.386108 3092.216309 339.589691 811.212158 END IONS BEGIN IONS TITLE=CCMSLIB00016340356 PEPMASS=326.342 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C16:0 (delta mass:238.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C21H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h3-20H2,1-2H3,(H,22,23) INCHIAUX=ZUVJPPGVSJMBKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340356 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340356 SCANS=1951 75.258492 923.05072 79.055458 1205.202026 81.07122 7195.649902 83.050407 1597.856201 83.08696 5954.961426 83.87236 1157.987549 85.029816 1256.894653 85.065926 985.868408 85.102631 5041.38916 87.045372 4107.455566 88.07618 11735.901367 88.113533 5072.697754 89.060966 1427.953979 93.070908 1722.790039 95.085999 9385.430664 97.02964 1546.832886 97.065903 1832.345581 97.102348 2487.493164 97.578651 1050.489136 101.060791 1683.720459 102.091652 8107.434082 106.065582 15710.924805 107.086494 1462.937988 108.069359 1231.650757 109.102669 7301.912598 111.045532 1793.033936 111.081894 1632.511353 111.118095 1687.997559 116.108315 1146.422241 119.086937 1542.454346 121.102859 4684.368652 122.590485 1118.855469 123.084641 2067.219727 123.091812 11143.228516 123.118263 2037.800293 124.075867 12692.620117 133.076645 8336.294922 133.086563 1582.536865 133.102783 4964.297852 134.061279 1359.742676 135.117966 1794.235107 137.09787 1269.469482 137.133484 1328.02356 147.118729 1737.70874 149.07283 1564.2854 149.133728 1557.078369 151.069733 6176.697266 151.086563 190565.328125 151.149216 1463.246948 152.09053 16924.259766 158.154861 3645.390137 159.081909 2217.373047 161.097778 1551.29541 163.150909 1452.60498 172.169891 1364.297241 177.067474 6048.608398 185.096024 12069.22168 186.224503 6447.307129 202.169724 1032.752686 214.219299 1385.733276 229.342133 1367.261108 234.580795 1056.856934 256.238586 4975.840332 256.263245 85121.382812 257.266632 19271.460938 267.176941 1921.143677 270.233398 1364.791016 281.17807 1511.573364 284.299377 4488.312012 285.30246 1501.608154 308.199432 1585.836182 325.334229 1481.237549 326.108856 9822.06543 326.160645 5926.761719 326.342163 584710.1875 326.381439 141159.203125 327.113678 3427.090088 327.146057 3475.539062 327.178864 5780.925781 327.307465 10867.217773 327.345367 170915.578125 327.384613 38922.082031 328.114471 25194.912109 328.209534 5971.79834 328.266632 1334.127319 328.349213 11987.908203 328.388611 1556.044189 END IONS BEGIN IONS TITLE=CCMSLIB00016340357 PEPMASS=326.342 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C16:0 (delta mass:238.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C21H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h3-20H2,1-2H3,(H,22,23) INCHIAUX=ZUVJPPGVSJMBKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340357 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340357 SCANS=1952 81.070602 6840.570801 83.082687 1029.06958 83.086128 6873.791504 85.102333 1340.34729 88.11335 1119.348755 88.539543 984.750122 89.061104 5493.614258 93.07122 1378.530884 95.017235 1133.706909 95.086975 6401.604004 97.065323 1281.996582 97.102425 3910.94165 97.309959 979.621277 98.985046 2302.831543 102.092102 1225.422119 103.076752 3876.634521 107.086708 1659.422974 109.102402 1911.608154 111.081741 1231.879883 111.118355 3759.15625 121.102409 2096.379395 123.117783 3586.117676 125.097061 1180.602539 133.087234 3674.108398 133.891678 1089.896606 135.118195 2153.750244 137.133759 1313.970703 149.098694 1204.87561 149.134201 1277.096924 161.134323 1320.902588 175.550964 1272.713623 232.365799 975.093201 238.172913 1037.03833 247.246307 1351.66272 256.263214 16301.449219 257.269196 1386.447266 261.898224 1111.060303 263.203613 1169.010498 282.282257 1415.473999 283.176727 1186.887451 284.297394 1012.81604 308.232635 2047.02124 308.299866 5154.811035 311.180237 1276.790283 326.268738 5076.20752 326.309174 64522.386719 326.347168 111400.5625 327.200073 1649.710815 327.2724 6279.578125 327.312531 19294.214844 327.350494 34784.074219 328.318115 1242.772095 328.353821 1760.726807 END IONS BEGIN IONS TITLE=CCMSLIB00016340358 PEPMASS=326.342 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C16:0 (delta mass:238.23) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C21H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h3-20H2,1-2H3,(H,22,23) INCHIAUX=ZUVJPPGVSJMBKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340358 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340358 SCANS=1953 50.423897 588.022949 52.515453 534.763916 55.054794 642.306702 57.070374 4939.681152 59.002754 541.089966 59.049637 676.314392 60.044926 835.305847 61.104057 653.950989 62.060497 9702.179688 62.564503 568.495728 64.542809 623.627869 67.054626 1557.287354 67.102661 623.514282 69.07019 4529.837402 70.065514 1379.237671 71.060722 872.789917 71.085884 6750.326172 72.081161 749.499573 73.028801 1210.45105 74.060387 900.310547 80.227638 663.166138 81.070129 4346.94873 83.085655 3142.326904 85.101418 1189.210815 86.059998 998.480591 86.096725 912.606873 88.075806 4997.903809 88.112213 3267.046143 89.059776 3375.118652 91.91301 987.868042 95.015968 1718.906494 95.048996 1135.441406 95.085625 4201.019043 95.315331 567.982788 97.101303 1688.088867 102.091476 2862.414795 107.085777 1209.427856 109.101341 2896.7146 114.128822 721.978027 116.070961 859.557739 118.817818 606.94458 118.911354 706.133423 119.085762 797.139465 121.101555 1318.603394 123.117218 1147.262695 124.087036 710.537109 125.096581 956.522522 130.12326 720.342041 135.117645 1244.119751 138.15744 632.508057 144.138947 1027.987183 145.101761 874.392212 145.837769 683.77417 158.154373 1005.098572 163.112305 699.338318 174.078018 884.713379 177.138718 659.835022 200.093552 704.722046 211.037155 819.425171 216.964493 686.217407 233.899826 917.591797 243.493439 651.136292 256.263947 23276.535156 257.267212 4170.608398 261.895203 2819.718018 284.29599 752.459106 284.911713 1399.967896 326.342133 194191.640625 326.377808 35782.035156 327.271912 1007.295105 327.34552 51380.882812 327.381073 8370.211914 328.34848 4196.881348 END IONS BEGIN IONS TITLE=CCMSLIB00016340359 PEPMASS=327.222 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C12:1 (delta mass:180.1456) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H30N2O4/c1-2-3-4-5-6-7-8-9-10-11-16(21)19-14(17(22)23)12-13-15(18)20/h10-11,14H,2-9,12-13H2,1H3,(H2,18,20)(H,19,21)(H,22,23) INCHIAUX=CDYXFYORMHDYGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340359 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340359 SCANS=1954 79.055603 18066.210938 81.034531 3887.805176 81.066132 2012.385132 81.070457 41860.65625 82.074234 1503.036011 83.050644 11788.961914 83.060936 36825.75 83.081619 1952.805664 83.086098 35771.144531 84.040405 4824.358398 84.044922 74818.578125 84.076843 4285.70752 84.081352 92516.820312 85.028923 17936.349609 85.048843 1964.963623 85.065353 20252.263672 85.102348 2191.623779 86.097412 1614.79895 87.045357 1785.493652 89.061104 7182.547852 91.05558 10169.026367 93.070328 33724.769531 95.04966 15566.508789 95.080551 3519.095215 95.085945 52131.824219 96.090385 1691.847168 96.659012 1176.932129 97.065201 19268.988281 97.101624 35937.539062 99.045532 24109.097656 99.080803 27171.509766 100.048111 1118.926392 101.061325 6431.10498 101.072433 25330.636719 102.056557 6939.558594 105.070183 12284.209961 106.33667 1222.556396 107.050919 6023.868652 107.085876 53732.792969 108.090477 5109.417969 109.030121 1503.505005 109.066391 14699.444336 109.10141 27933.615234 111.038414 1465.626831 111.045593 6496.288574 111.080795 21864.574219 111.118019 2316.152344 112.076958 1397.305664 113.060944 2723.139404 113.097687 5833.141113 115.055862 1356.150391 117.071487 2003.710693 119.085869 19947.605469 121.058258 1956.002075 121.06636 8220.042969 121.101372 36095.53125 122.106163 1511.300171 123.045509 5753.730469 123.080666 22357.220703 123.118378 9337.891602 123.505684 1352.781738 124.084366 1356.613281 125.061218 7331.459961 125.09623 41457.144531 127.077072 7302.039062 127.113441 6387.407227 128.108292 1677.21582 129.056915 9118.469727 129.067581 117722.039062 129.103699 4962.897949 130.049957 301074.03125 130.086472 13361.676758 131.053497 16250.500977 131.070175 1826.302856 131.087357 9137.258789 132.05571 2565.072266 133.066498 4689.524902 133.087067 2726.153076 133.101288 19898.751953 135.045746 2062.795898 135.080643 14687.25293 135.118591 20059.310547 136.121475 2501.487061 137.059738 17401.744141 137.0979 16419.115234 137.133774 4544.306641 138.100739 1704.085938 139.077087 10235.580078 139.111694 20641.693359 141.091171 13378.134766 141.128799 1536.672119 143.086639 2210.306396 143.108658 8574.546875 145.101395 13221.337891 147.065506 6726.081543 147.0784 100253.367188 147.116852 16168.708008 148.08226 7030.090332 148.121506 1830.584717 149.060593 2203.758301 149.096054 18147.445312 149.134491 5694.588867 151.077438 7137.788574 151.111847 17447.972656 153.056046 1566.463623 153.091187 15316.438477 153.129471 6065.016602 154.095596 1403.750366 155.072159 2179.578125 155.106873 15672.486328 157.087997 4588.321777 157.103439 7071.694336 159.079742 4096.420898 159.105164 2590.331787 159.118942 9344.390625 161.061417 1824.049561 161.098267 9672.828125 161.134308 6616.546387 162.102158 1746.18811 163.077347 8193.714844 163.111511 18802.144531 163.14798 15568.642578 164.11731 1228.524658 165.093369 8316.149414 165.127579 8389.525391 167.106522 34910.65625 167.144318 2229.135742 168.111679 4365.137207 169.088013 2246.241699 169.124023 1598.072876 171.103729 5403.574219 171.119522 7520.581055 173.098236 2419.452393 173.119461 7812.599121 173.13475 9189.556641 175.079391 1292.539551 175.098541 5221.665527 175.113922 9277.041016 175.150208 4473.205078 177.057068 1493.621094 177.093353 5761.770996 177.130142 7027.661621 177.164993 1559.979248 179.109329 8677.238281 181.087418 2104.436035 181.109833 1162.135254 181.12468 5314.505371 181.158569 25699.109375 182.164154 2453.885986 183.103149 3557.239746 185.098328 1208.282715 185.119324 1811.896606 185.134537 2187.79541 185.156281 1874.893066 187.114227 2497.101807 189.09552 3789.48584 189.111969 22717.341797 189.126343 3588.205566 190.13443 1380.212402 191.109573 6022.918457 191.145599 1604.111816 193.122559 12241.392578 193.160019 1901.77356 195.103058 3820.86377 195.140213 2360.106445 198.18808 12559.322266 199.09935 1535.396606 199.115967 1286.227905 199.150299 1244.293701 201.129425 1475.735962 201.167252 1229.751709 203.109665 1506.099854 203.128891 1753.074463 203.181595 2505.021729 205.125549 2053.425293 207.084259 1282.006836 207.104797 1331.429077 207.137939 9600.224609 209.119354 4669.322754 211.134109 2275.793701 211.151962 1508.857422 217.125168 2724.557129 217.196884 2314.247314 223.135437 6302.504395 225.15033 1949.389282 227.182175 2100.253906 229.161819 1838.84021 231.175827 1536.049072 235.133911 1968.192139 240.232071 45234.933594 245.193253 4899.143066 246.197937 1334.529663 247.17392 2466.081299 247.20723 1706.946777 249.094284 2182.637451 249.186707 2119.610352 255.176788 2547.534668 257.192444 2888.897461 263.13205 2773.801025 263.168518 1991.692383 263.205322 12035.329102 264.204315 2292.280273 265.182159 2242.712891 266.247223 17343.482422 267.10434 1604.915405 269.177124 1733.782227 273.157562 2169.809082 273.184601 15470.577148 274.192169 2078.912354 275.172058 2741.564941 275.205048 15469.0 277.090729 7196.322266 281.218689 6630.735352 282.21698 1521.919312 283.100311 1850.389404 291.163971 4789.881836 291.194855 33746.855469 292.19809 9839.030273 293.179413 7337.430176 293.215302 31100.148438 295.099426 1586.058472 309.206177 16569.875 310.203033 9492.277344 311.220886 9383.099609 326.204865 1469.593262 327.127289 4717.684082 327.159912 1790.052124 327.227997 12747.246094 328.160156 2218.898193 328.252625 2652.358643 328.287842 6302.385742 328.325928 1966.80481 329.10614 3221.947998 329.139038 5948.488281 329.177856 8708.501953 329.216492 1206.183105 329.280182 37553.875 END IONS BEGIN IONS TITLE=CCMSLIB00016340360 PEPMASS=327.265 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C12:1 (delta mass:180.1519) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C18H34N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-16(18(22)23)13-11-12-15-19/h10,14,16H,2-9,11-13,15,19H2,1H3,(H,20,21)(H,22,23) INCHIAUX=RLBUHLDSPJGHSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340360 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340360 SCANS=1955 54.889919 6259.71875 55.054775 86642.382812 56.050041 23190.960938 57.070572 11533.091797 67.054497 59650.425781 69.070297 110109.484375 70.06543 7023.741699 71.049469 24668.859375 71.086197 8875.432617 73.236252 8901.435547 74.023735 11794.819336 79.054443 39694.28125 81.070045 136708.546875 83.0494 9709.113281 83.085709 162400.84375 84.080948 4843567.0 85.06488 31130.726562 85.084137 7913.043945 93.069923 68943.953125 95.085579 118696.546875 97.064667 14027.339844 97.101364 104355.789062 99.079994 11645.852539 101.107384 128660.429688 102.0914 32131.072266 107.085594 67765.546875 109.101379 17330.494141 111.080292 28133.666016 111.091949 23177.410156 111.117027 14444.007812 112.075745 93599.078125 118.063896 8247.370117 121.101318 134660.109375 129.102295 4267534.0 130.086334 2299667.0 135.116989 19010.425781 140.411896 7594.203125 147.112854 1520827.75 157.064072 7760.458008 163.148254 73668.523438 180.174911 24242.5 181.158615 29462.140625 198.185989 22619.083984 238.42868 9908.498047 264.232697 173674.34375 264.25705 6924.718262 291.243469 143026.609375 309.253754 215203.640625 310.237396 103606.375 327.264465 2664862.75 END IONS BEGIN IONS TITLE=CCMSLIB00016340361 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C16:0 (delta mass:238.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCCCN INCHI=InChI=1S/C20H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)22-19-16-15-18-21/h2-19,21H2,1H3,(H,22,23) INCHIAUX=VWGZHNDNCJLJRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340361 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340361 SCANS=1956 50.281643 989.590698 51.352997 1064.977173 51.746502 1202.006958 54.339466 1026.936157 55.018375 1466.057495 55.05481 20053.753906 55.614635 1010.957642 57.034077 11989.466797 57.070457 72563.023438 58.073959 1994.80603 59.049751 1876.983276 60.044956 2285.727783 62.060616 1734.950928 67.054642 39177.214844 69.034004 2200.066406 69.070312 59076.609375 70.073647 2774.954834 71.049507 8777.537109 71.085953 59156.617188 72.081154 450162.28125 73.08448 7271.884277 78.907318 1349.781982 79.054459 12463.205078 79.661064 2046.435181 79.664574 1696.589966 81.033714 1286.108765 81.070129 92021.96875 82.073395 2914.016846 83.049278 2511.629639 83.085732 67200.132812 84.08902 2506.158691 85.06498 7642.998047 85.096581 2577.240967 85.101357 37398.765625 86.096611 6114.054199 88.075539 1282.119141 89.059784 2812.790283 89.107506 26834.111328 90.70916 1360.566895 91.054321 10705.556641 91.492706 1465.893433 93.069992 23261.648438 94.073128 2881.108154 95.015923 5079.337891 95.049156 5972.328125 95.08564 125828.515625 96.088882 10439.648438 97.064728 9940.87207 97.095078 2745.363281 97.101295 60918.898438 97.107452 2672.750977 98.984138 3435.739258 99.043861 1561.56543 99.080444 9593.22168 99.117027 2589.06958 100.075768 2689.953857 101.059464 1624.192383 105.070023 13341.954102 106.049568 1694.154907 106.961441 1313.765015 107.085564 25300.898438 108.088783 1916.750732 109.064812 8236.629883 109.101295 76585.5 110.104729 2736.434814 111.080414 7418.929199 111.116898 25093.191406 113.059624 2237.172119 113.0961 2293.725098 115.07592 1677.548218 115.713654 1494.429932 117.07003 9192.634766 119.034157 2802.868652 119.085625 19065.533203 121.101402 25377.289062 122.104721 2054.573975 123.080215 9136.912109 123.116844 37790.542969 124.120331 3134.083984 125.096024 7728.408203 125.132652 11163.375977 127.075478 2872.343262 127.111588 8816.850586 129.069977 6591.803223 131.085495 11172.516602 133.064575 1857.148438 133.086182 2781.212158 133.101212 21557.693359 135.080368 6806.939941 135.116821 20085.054688 136.1203 2088.563477 137.096313 10813.583984 137.132645 22709.046875 139.111908 2752.311279 141.091202 1514.675049 141.127319 3188.327881 143.085876 3268.677734 145.101257 9049.344727 147.116913 18497.890625 149.0961 3384.676025 149.132904 9816.676758 151.112198 10464.991211 151.148163 8828.420898 153.091187 2295.45459 153.127808 1870.231567 155.070618 2522.815186 155.106888 1948.558838 155.143036 3232.78125 157.101364 3137.688965 159.117096 5629.816895 161.095932 1927.433472 161.132706 14473.037109 163.111847 2495.756104 163.1483 6494.055176 165.127716 7252.790527 165.163574 2275.351807 167.10675 3193.211182 169.15892 6579.226562 171.117035 5821.185059 173.132874 2874.031006 175.148285 7242.409668 179.142883 3342.429688 179.179092 2087.515625 180.395935 1359.84375 185.132721 1782.759033 187.057953 1437.508179 187.149307 1860.870483 189.128387 1802.785767 189.16394 2884.3125 191.177948 1869.491699 193.158859 2866.681396 199.148529 1858.202271 201.163208 2064.757324 207.174377 2559.321289 207.211121 2150.579346 211.145248 1535.889893 213.164612 3197.80127 217.195755 5924.357422 221.226212 2845.726074 225.165649 1489.32312 235.205643 7566.927246 235.518204 1465.161621 239.237289 25790.023438 243.195587 3394.300293 245.227142 3147.683105 249.184555 1633.876587 250.25235 2948.151123 255.893997 2207.269287 256.263672 18993.658203 265.157806 2365.727295 268.263306 11497.647461 268.597137 3120.976318 273.257172 7916.834473 280.661224 1590.03479 283.169098 7910.694824 291.231201 13813.291992 291.266815 6182.763672 293.211639 2785.94043 308.264771 9359.22168 309.187378 2089.489502 309.241669 17645.816406 309.271149 1379.952393 310.310059 734730.125 311.162811 2012.234375 311.313599 58259.09375 311.349976 2214.918457 326.281647 7953.253418 327.077576 2822.309326 327.214569 71364.898438 327.253174 25844.552734 327.337067 537981.875 328.218475 10218.175781 328.259979 1701.863647 328.297699 9567.710938 328.340118 44103.933594 END IONS BEGIN IONS TITLE=CCMSLIB00016340362 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C16:0 (delta mass:238.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCCCN INCHI=InChI=1S/C20H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)22-19-16-15-18-21/h2-19,21H2,1H3,(H,22,23) INCHIAUX=VWGZHNDNCJLJRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340362 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340362 SCANS=1957 79.054245 2172.140625 79.663216 1757.178589 80.553139 1357.335449 81.069984 51909.925781 83.085602 44411.386719 85.101219 48302.875 88.0755 1825.150024 89.107292 62958.609375 93.069939 1593.592529 95.085495 97216.25 97.065086 2932.1604 97.101234 30100.292969 99.080566 2814.188965 99.116943 2985.552002 102.091293 2083.747314 102.52021 1910.717773 105.069199 1669.99646 107.085526 2127.117188 109.10112 52672.734375 111.116623 11264.032227 114.091484 2561.751953 118.041878 6552.124512 119.085327 2498.882324 121.100845 3210.268799 123.080147 1528.561401 123.116623 33086.480469 125.132568 10697.582031 131.085434 1982.821289 131.117569 2676.746582 133.101273 1799.80481 137.05954 1874.406128 137.132385 21252.027344 145.101181 1672.893433 151.148087 8525.367188 153.548325 1505.344482 165.069946 7877.304199 165.163773 2956.355469 171.11763 1868.81665 179.086014 5882.095215 182.07254 2719.760498 183.080353 8871.28125 192.093277 8582.03418 193.064941 7306.875977 193.123352 1687.199341 194.072342 9005.493164 195.080688 3199.753662 196.052063 7547.755859 197.059601 43489.753906 197.096161 2661.79248 199.790207 1834.443359 202.07695 1909.505859 206.072113 6013.466309 207.043915 99975.085938 207.078629 12542.236328 207.116623 20560.269531 208.087204 6168.287109 209.096268 3159.283447 210.067017 3212.35376 211.074997 48205.308594 217.101257 3064.999023 219.080261 3184.10376 220.088333 21356.800781 221.059662 54232.285156 221.096054 6545.577148 221.226212 8676.088867 222.0672 21723.738281 222.103683 1783.41626 223.074966 16280.545898 224.08374 2185.601562 225.090942 39974.15625 226.098679 38464.480469 227.069748 3658.879883 234.068481 6299.374512 235.076645 14360.507812 235.111633 79198.132812 237.090408 13069.728516 238.100266 2573.480469 239.070053 433503.46875 239.236801 92164.476562 242.056763 17371.292969 243.100723 10593.975586 245.0961 9248.53418 247.074631 2409.101318 248.082977 36770.304688 249.091782 3122.161621 249.127991 2122.452637 251.069611 7654.684082 251.106461 7664.681152 252.079605 1730.05249 252.114594 6572.620605 253.085861 75889.0625 254.093475 167425.296875 255.101501 17565.363281 256.07251 8875.602539 256.263184 62085.628906 257.080597 584129.0625 259.095428 2829.781494 263.106232 158054.4375 264.113892 2481.091064 265.085815 10743.886719 265.12088 2285.632812 266.093628 10501.405273 267.102448 10287.193359 267.138092 22811.363281 268.108704 3144.55835 268.263428 6567.544434 269.11676 8923.710938 270.088379 2307.8396 271.096069 246120.046875 272.171356 2436.147461 277.121948 3556.941895 280.108582 12731.541992 283.096222 12542.503906 285.111816 41445.734375 286.119537 1216876.625 291.227173 2083.66626 295.132294 99580.179688 297.112823 1921.039429 299.136292 6875.907227 301.175873 1920.169434 309.189484 5570.49707 309.23175 7819.069336 309.261688 6502.774902 310.309814 2455541.25 312.136688 6802.975586 327.163177 41277.515625 327.33667 1835802.625 337.708496 2107.220459 345.811035 2051.274902 END IONS BEGIN IONS TITLE=CCMSLIB00016340363 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C15:0 (delta mass:224.2135) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NCCCCCN INCHI=InChI=1S/C20H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(23)22-19-16-13-15-18-21/h2-19,21H2,1H3,(H,22,23) INCHIAUX=PNXTVINWOIHHSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340363 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340363 SCANS=1958 79.054291 2131.544678 80.287918 1459.167847 81.069992 77616.007812 81.970657 1749.90564 83.085579 48162.527344 84.080803 6752.687988 85.064682 1525.554688 85.101295 41901.511719 86.096451 3497267.75 88.075554 3444.373291 93.069794 1506.369019 95.085487 124009.984375 97.101181 60460.328125 98.060028 5964.841309 99.062744 1825.17688 99.080505 1845.868408 102.091515 2537.67041 103.122902 348764.59375 109.101128 56008.203125 111.116753 59010.320312 111.124428 2169.912109 123.116646 43950.292969 125.132286 24594.111328 137.132385 35573.984375 151.148224 24463.791016 165.114502 2162.10083 165.162842 3386.087402 177.089996 1875.660645 202.107529 1640.501221 203.437653 1526.456543 207.210907 18874.976562 223.206345 1641.630127 225.221283 23928.867188 240.267166 1679.871948 242.247787 81229.0 254.247742 52342.097656 310.309784 1230527.75 327.336639 4703465.5 END IONS BEGIN IONS TITLE=CCMSLIB00016340364 PEPMASS=327.337 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C16:0 (delta mass:238.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCCCN INCHI=InChI=1S/C20H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)22-19-16-15-18-21/h2-19,21H2,1H3,(H,22,23) INCHIAUX=VWGZHNDNCJLJRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340364 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340364 SCANS=1959 81.069862 11045.288086 82.072807 3637.840332 83.085457 4820.972168 85.100441 3438.054688 89.106796 7809.325195 93.069359 4747.625488 95.085411 12544.592773 97.100723 4701.86377 99.080162 4870.30127 100.257431 2328.546143 105.070007 3433.193848 108.088493 3171.968994 109.064301 6441.850586 109.100594 6774.975586 119.084381 2777.244873 123.116379 6242.909668 135.116211 2288.836182 137.055389 2101.321045 137.132187 3072.212891 137.727249 2441.979248 139.111404 2406.307617 155.080536 2346.838379 163.111298 2536.628662 165.12674 11277.035156 166.1306 12676.520508 167.133392 11979.326172 181.158295 3057.047852 182.161377 4208.874512 195.100815 2637.366211 208.925858 2531.987549 239.23703 15215.128906 256.26297 5553.491211 261.219604 2941.407959 263.227295 8543.870117 281.239685 3253.266846 289.214966 3047.457031 291.222931 28125.628906 307.224976 3277.244629 309.233032 55799.171875 310.310181 297799.3125 327.336761 209345.265625 338.263062 2498.812988 END IONS BEGIN IONS TITLE=CCMSLIB00016340365 PEPMASS=327.337 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C16:0 (delta mass:238.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCCCN INCHI=InChI=1S/C20H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)22-19-16-15-18-21/h2-19,21H2,1H3,(H,22,23) INCHIAUX=VWGZHNDNCJLJRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340365 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340365 SCANS=1960 75.57206 30504.933594 79.659904 25645.859375 79.663872 26282.101562 81.070053 398237.59375 81.529846 18237.373047 83.085602 341769.78125 85.09642 27904.712891 85.10125 439814.3125 89.101997 40211.777344 89.107307 499311.09375 95.079803 42686.007812 95.08551 653613.875 97.101212 279170.59375 99.080719 29921.039062 99.116707 29868.330078 109.101105 455258.40625 111.116417 98700.0625 111.825211 18313.435547 123.116714 253206.4375 125.132179 87496.898438 127.343811 20913.082031 137.132278 168121.375 145.181458 27550.443359 151.148239 79824.695312 165.163742 31790.638672 167.131729 28791.802734 197.5224 23409.519531 221.225372 99209.367188 239.236862 811698.4375 239.261246 46291.503906 256.263306 524989.9375 268.263794 55914.925781 282.282654 26845.257812 291.22345 38748.722656 294.582489 48337.421875 309.232727 62000.132812 310.310272 18118590.0 327.336884 12022963.0 345.806885 36940.675781 END IONS BEGIN IONS TITLE=CCMSLIB00016340366 PEPMASS=328.247 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C15:1 (delta mass:222.1976) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)19-16(15-20)18(22)23/h13-14,16,20H,2-12,15H2,1H3,(H,19,21)(H,22,23) INCHIAUX=RQHJBPXJTYRLTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340366 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340366 SCANS=1961 50.351971 2636.149658 51.711082 2292.173096 60.045055 8751.125977 66.36734 2162.454834 68.599648 2153.955811 73.616318 2523.50708 73.984047 2551.001221 76.655754 2319.655518 77.005951 14656.319336 84.946899 2240.153076 88.039848 5487.858398 91.232712 2818.948242 91.789375 2359.089355 95.016396 14018.803711 96.015816 4932.63916 99.136299 2295.485596 106.050385 39559.816406 107.951408 2518.47583 118.032074 2869.477539 121.101517 3915.651367 125.450172 2390.41626 135.11702 4502.339844 180.877274 2272.531982 205.194595 3468.250732 217.884476 4609.733398 218.069565 2646.901367 224.668182 2395.872314 235.894943 7157.338379 245.879913 4791.28125 262.108734 2640.108154 263.889984 9100.074219 263.90506 3859.020264 303.541321 3839.875 328.248474 12616.481445 328.273987 20352.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016340367 PEPMASS=328.248 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C14:1 (delta mass:208.1823) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(21)19-17(15(2)20)18(22)23/h13-15,17,20H,3-12H2,1-2H3,(H,19,21)(H,22,23)/t15-,17+/m1/s1 INCHIAUX=JLIBLGCFYGIGQA-WBVHZDCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340367 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340367 SCANS=1962 50.801739 4351.427246 51.090782 4211.245605 55.018318 4942.887695 55.054733 118379.382812 56.027988 4466.307617 56.047089 13068.456055 56.049877 406811.375 57.033833 22521.341797 57.070148 47587.101562 58.065327 5611.333008 60.044685 730910.0 67.054749 135325.640625 69.070435 257177.5625 70.029366 8081.632324 71.049278 12949.541016 71.085648 8365.65332 74.06041 1358787.0 79.054321 33235.246094 81.070236 183266.890625 83.085915 141792.515625 84.044464 36460.316406 84.080284 7283.507324 85.064392 6874.530762 88.039528 281729.4375 93.06971 68313.789062 95.08535 179150.515625 97.064674 14272.34375 97.100868 75583.53125 101.344788 5269.574219 102.05497 1180225.125 102.091125 8618.646484 106.049973 1927769.125 107.085258 58810.773438 109.100822 155597.21875 111.117188 24015.027344 120.065437 2418549.75 121.101372 95405.382812 123.117439 90541.796875 135.116608 106722.835938 136.111374 10585.805664 143.094498 8036.219238 149.132324 36683.988281 191.178268 22486.449219 202.10611 6373.227539 205.196335 8045.364746 209.190475 13109.24707 223.20546 14182.836914 258.747162 7019.284668 264.229523 27263.818359 282.244019 44633.527344 287.863892 6319.322266 310.23645 136392.390625 311.218903 6514.830078 328.250763 167817.234375 353.49234 7326.436035 END IONS BEGIN IONS TITLE=CCMSLIB00016340368 PEPMASS=328.248 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C15:1 (delta mass:222.1985) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)19-16(15-20)18(22)23/h13-14,16,20H,2-12,15H2,1H3,(H,19,21)(H,22,23) INCHIAUX=RQHJBPXJTYRLTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340368 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340368 SCANS=1963 88.039352 7887.48584 97.697952 1250.662964 101.035851 1400.274658 106.049934 58940.785156 118.448463 1560.439819 138.97551 1686.585571 155.833878 1494.393188 175.042297 1658.066528 252.354187 1552.169189 316.462067 1492.129517 328.069458 2054.957031 328.247284 3454.078857 END IONS BEGIN IONS TITLE=CCMSLIB00016340369 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C15:1 (delta mass:222.1986) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)19-16(15-20)18(22)23/h13-14,16,20H,2-12,15H2,1H3,(H,19,21)(H,22,23) INCHIAUX=RQHJBPXJTYRLTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340369 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340369 SCANS=1964 81.069977 1479.568237 82.065643 2431.915039 88.039345 7846.373535 92.033432 1603.516357 100.021652 1851.756836 102.017265 1752.052734 106.049973 69080.976562 123.117004 1466.091797 128.053101 13665.162109 129.056839 12543.631836 130.048553 16951.207031 131.052597 11626.983398 146.027115 6312.041016 147.030502 3499.759277 148.022766 6111.351562 149.02626 2302.792969 168.398834 1465.420532 169.834061 1539.685425 172.04277 14879.244141 173.046417 15791.509766 174.037949 12400.634766 175.041992 10823.121094 190.032303 7401.552246 191.035828 15145.668945 192.028305 8552.106445 193.030869 15564.056641 209.03154 1639.132446 278.978516 1465.824463 310.135681 1559.99939 310.23642 1741.36377 328.066864 60004.378906 328.248291 7434.587402 333.082092 1581.466309 END IONS BEGIN IONS TITLE=CCMSLIB00016340370 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C15:1 (delta mass:222.1986) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)19-16(15-20)18(22)23/h13-14,16,20H,2-12,15H2,1H3,(H,19,21)(H,22,23) INCHIAUX=RQHJBPXJTYRLTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340370 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340370 SCANS=1965 80.519493 1412.992676 81.070267 1637.400269 83.085609 1696.876587 88.039322 13411.15625 88.59539 1303.464355 94.965942 1468.706665 95.085434 3606.186768 95.571732 1793.65625 100.021484 9646.611328 102.055115 6214.962402 106.049942 145952.046875 109.101288 2784.955566 112.671547 1538.715942 120.065659 23565.277344 123.116951 1876.918701 135.117081 5859.765137 142.068665 17792.027344 149.132584 2432.023193 169.079697 13911.06543 191.035583 1921.692383 223.205368 2005.775513 241.45816 1474.57666 301.15744 26714.037109 310.23764 3431.605957 328.067261 7660.742188 328.247833 17511.365234 END IONS BEGIN IONS TITLE=CCMSLIB00016340371 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C15:1 (delta mass:222.1993) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)19-16(15-20)18(22)23/h13-14,16,20H,2-12,15H2,1H3,(H,19,21)(H,22,23) INCHIAUX=RQHJBPXJTYRLTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340371 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340371 SCANS=1966 79.052666 6942.734375 79.053329 17431.154297 79.053993 41863.148438 79.054665 71687.757812 79.055328 85636.71875 79.055992 62647.726562 79.056664 34669.375 79.057327 12104.754883 79.057999 5329.246094 80.937035 9419.381836 80.937729 19945.861328 80.938416 24058.810547 80.93911 19438.269531 80.939796 10591.957031 81.065651 13455.724609 81.066345 44404.394531 81.067032 21865.880859 81.067757 20308.279297 81.068451 55732.152344 81.069145 182785.171875 81.069839 351364.875 81.070526 514700.875 81.07122 468112.71875 81.071915 287968.09375 81.072609 121733.460938 81.073296 30079.316406 81.07399 5849.847168 83.082512 9694.685547 83.083229 14551.074219 83.083946 57593.046875 83.084663 208485.953125 83.085388 410970.625 83.086105 616208.3125 83.086823 578898.625 83.08754 361616.375 83.088257 160155.640625 83.088974 40616.59375 83.089691 12092.130859 85.064545 8599.663086 85.065285 20325.451172 85.066032 26522.996094 85.066772 22774.830078 85.06752 12541.852539 88.035645 45407.660156 88.03643 57007.398438 88.037216 173360.78125 88.037994 629527.8125 88.03878 1440652.875 88.039566 2322310.5 88.040344 2542853.5 88.04113 1731258.0 88.041916 901536.375 88.042702 264402.34375 88.04348 77482.8125 88.044266 50143.152344 88.045052 35022.859375 88.04583 10699.691406 93.066849 2555.408203 93.067696 17025.402344 93.06855 64282.367188 93.069405 123384.140625 93.070251 178669.1875 93.071106 158626.5 93.07196 97513.242188 93.072807 41763.492188 93.073662 10429.84082 95.080696 8496.37207 95.081573 16798.763672 95.082451 22666.644531 95.083336 74473.195312 95.084213 262509.71875 95.085091 518059.125 95.085976 772596.25 95.086853 720844.75 95.08773 449648.25 95.088608 198311.46875 95.089493 52846.359375 95.09037 17146.339844 95.091248 15239.751953 95.092117 52411.070312 97.063377 12764.404297 97.064285 28762.632812 97.065186 40984.753906 97.066093 42115.445312 97.067001 31857.177734 97.067909 16883.585938 97.097908 5454.142578 97.098816 22402.072266 97.099724 84799.132812 97.100632 180576.140625 97.10154 281242.15625 97.102448 283672.78125 97.103355 183326.9375 97.104263 87327.359375 97.105171 20494.826172 97.106079 3781.519775 102.052429 9725.99707 102.053413 44506.351562 102.05439 91798.734375 102.055367 140679.09375 102.056343 131209.046875 102.05732 79486.046875 102.058296 31231.353516 102.05928 7160.856445 106.038681 142384.75 106.039711 37819.371094 106.041817 69713.375 106.042854 148267.578125 106.043884 390441.0625 106.044922 609050.25 106.045959 793046.1875 106.046997 2307305.75 106.048035 7870477.5 106.049065 15935179.0 106.050102 24422240.0 106.05114 23952188.0 106.052177 15303002.0 106.053207 7242499.0 106.054245 2010640.0 106.055283 652136.8125 106.05632 552558.9375 106.057358 367693.1875 106.058388 173715.328125 106.059425 73608.789062 107.081825 3776.205078 107.08287 22012.486328 107.083923 78233.445312 107.084976 138071.015625 107.086029 175697.34375 107.087074 130487.679688 107.088127 72840.867188 107.08918 22761.669922 107.090233 7341.628906 109.096359 7402.703613 109.097443 24704.927734 109.098518 106208.5 109.099602 341810.3125 109.100685 594615.625 109.101761 782321.125 109.102844 612291.4375 109.103928 357774.0 109.105003 120760.039062 109.106087 34673.847656 109.10717 11575.320312 111.078217 20120.75 111.07933 40791.699219 111.080437 56252.882812 111.081551 56379.015625 111.082657 41369.308594 111.083771 20986.75 111.084877 5711.087402 111.113762 8315.223633 111.114868 23078.890625 111.115982 57927.972656 111.117088 84214.890625 111.118202 75744.960938 111.119316 44596.4375 111.120422 14339.742188 111.121536 7188.932617 113.093971 10432.030273 113.095108 22447.789062 113.096252 30756.210938 113.097389 28534.498047 113.098534 17387.392578 115.58709 13439.347656 115.588264 28094.84375 115.589447 41894.425781 115.590622 43555.84375 115.591805 31067.855469 115.592979 13088.791992 120.06105 13000.526367 120.062302 56855.0625 120.063553 184068.515625 120.064796 320844.0625 120.066048 421446.28125 120.067291 328590.84375 120.068542 191381.390625 120.069786 63670.121094 120.071037 13644.412109 121.096001 5532.137695 121.097267 22353.949219 121.098526 85699.90625 121.099792 189068.90625 121.101059 300163.375 121.102325 310810.78125 121.103584 202424.421875 121.104851 98634.335938 121.106117 22484.007812 121.107376 1343.775757 123.111427 7738.914551 123.112724 38330.941406 123.114021 151707.65625 123.115318 330689.1875 123.116615 525412.25 123.117912 548762.0 123.119202 361439.34375 123.120499 180785.796875 123.121796 49781.101562 123.123093 11425.771484 135.110855 11560.058594 135.11235 44455.375 135.113846 164166.140625 135.115326 327648.59375 135.116821 494488.0 135.118301 469130.625 135.119797 293805.8125 135.121292 131218.28125 135.122772 30964.509766 135.124268 5638.747559 137.127686 9169.181641 137.129211 22264.261719 137.130737 48445.203125 137.132263 73386.71875 137.133774 64986.414062 137.1353 38152.65625 137.136826 13737.571289 139.107559 9798.042969 139.109116 27426.523438 139.110672 43551.828125 139.112228 46196.671875 139.113785 33895.335938 139.115341 16160.491211 149.124985 274.960846 149.126709 18468.595703 149.128433 76191.8125 149.130173 174957.703125 149.131897 283025.1875 149.133621 310738.09375 149.135345 211998.328125 149.13707 109727.359375 149.138809 30941.236328 149.140533 8696.669922 151.533905 16504.300781 151.53566 24774.699219 151.53743 27439.650391 151.5392 22379.791016 151.54097 12078.654297 163.141144 6414.182617 163.143127 17176.337891 163.145096 41549.707031 163.147079 69903.59375 163.149048 77783.328125 163.151031 52738.3125 163.153 21119.419922 163.154984 7307.737793 185.022964 19988.494141 185.02536 29654.955078 185.02774 30157.332031 185.030136 21280.066406 185.032516 9687.491211 205.184189 2405.302979 205.186981 38688.503906 205.189774 139066.40625 205.192551 242439.09375 205.195343 313945.84375 205.198135 241756.484375 205.200912 140821.796875 205.203705 48533.035156 205.206497 18216.058594 205.20929 12190.029297 210.568451 16248.84082 210.57135 23689.001953 210.574249 27449.257812 210.577148 25539.304688 210.580048 17892.927734 223.191132 5036.08252 223.19429 28203.994141 223.197449 122740.429688 223.200623 290186.1875 223.203781 470331.3125 223.20694 518810.5625 223.210114 357530.15625 223.213272 190300.515625 223.216431 60568.453125 223.219604 15886.90918 245.936981 11976.12207 245.940643 22134.068359 245.944305 27530.974609 245.947968 24034.681641 245.951614 13783.667969 264.218719 8424.628906 264.222778 34901.050781 264.226868 72480.9375 264.230927 112898.539062 264.235016 117360.71875 264.239075 77822.578125 264.243164 38981.015625 264.247223 11114.055664 272.310944 14452.677734 272.315216 25908.261719 272.319458 33300.695312 272.32373 32231.255859 272.328003 23408.71875 272.332245 11701.913086 282.227325 12274.020508 282.231812 49964.617188 282.236328 111607.46875 282.240814 176172.78125 282.2453 183692.46875 282.249817 120813.367188 282.254303 59552.632812 282.258789 14181.265625 310.211578 12204.017578 310.216766 30247.300781 310.221924 107520.289062 310.227112 342285.0625 310.2323 619446.3125 310.237488 859132.625 310.242676 727526.875 310.247864 438524.4375 310.253021 169752.171875 310.258209 43056.988281 310.263397 10874.082031 311.208801 7762.516602 311.21402 24386.591797 311.219208 40961.039062 311.224426 44395.625 311.229645 32009.537109 311.234833 14101.522461 328.199371 8805.725586 328.205017 23241.044922 328.210663 31129.402344 328.216309 59102.6875 328.221924 68637.304688 328.22757 180479.40625 328.233215 637927.6875 328.238861 1587281.375 328.244507 2618374.0 328.250153 3057104.25 328.255768 2177739.5 328.261414 1187947.25 328.267059 357927.875 328.272705 96572.046875 328.278351 51900.726562 328.283997 42069.699219 328.289642 13270.064453 END IONS BEGIN IONS TITLE=CCMSLIB00016340372 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C15:1 (delta mass:222.1993) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)19-16(15-20)18(22)23/h13-14,16,20H,2-12,15H2,1H3,(H,19,21)(H,22,23) INCHIAUX=RQHJBPXJTYRLTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340372 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340372 SCANS=1967 51.543488 1718.524292 55.055122 16410.035156 56.050358 2852.907715 57.07082 3552.998535 60.045273 231594.15625 67.055145 16665.027344 69.070709 32253.914062 69.455978 1953.969971 70.029617 2834.446777 70.065964 319152.875 71.161346 2531.011719 72.081581 64221.140625 72.309967 1970.04126 74.060837 15050.419922 74.870827 2223.401855 76.040047 2691.202148 79.055099 2789.032959 81.070648 26715.171875 82.043869 2581.200439 83.086235 30068.962891 84.045105 2346.276855 86.097183 23065.833984 86.625931 2099.249512 86.807396 2029.137573 88.040001 108953.054688 89.432693 1964.11731 90.055588 8611.670898 92.905273 2127.071289 93.07048 13500.952148 95.086098 31499.869141 97.101814 12630.616211 98.06057 4422.692383 98.975929 3523.58374 101.114792 2216.422119 102.055672 13448.099609 106.050438 1065940.0 107.086205 15842.866211 109.101791 37306.984375 111.117714 3396.874268 113.096565 2640.347656 116.071121 15043.52832 120.066063 52507.351562 120.081505 3315.272949 121.101646 17731.832031 123.117279 26320.144531 123.782509 2934.185059 126.05558 2681.94165 129.731003 2159.812744 132.003159 2483.303223 132.102432 3526.856689 135.117035 22944.960938 136.990189 2207.710938 138.040131 2374.77417 138.646988 2403.780273 149.132782 15579.298828 153.102112 3235.247803 161.381332 2719.5271 169.133942 57060.71875 183.149597 16438.53125 185.165207 9341.561523 187.052475 2531.743652 197.128754 38923.046875 205.195496 14385.556641 211.14447 5162.307617 213.159973 2655.939453 215.139374 34215.5 223.206055 18128.185547 229.155075 446358.40625 232.67569 2397.035889 306.102112 2408.817627 310.238007 32390.716797 328.223511 43333.59375 328.248688 64875.242188 328.607452 2802.73877 END IONS BEGIN IONS TITLE=CCMSLIB00016340373 PEPMASS=328.28 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C16:0 (delta mass:238.225) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17(2)19(22)23/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1 INCHIAUX=NRBFOSKZAWRBJI-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340373 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340373 SCANS=1968 57.070362 4704.520996 60.182354 1069.936279 62.060406 1536.385132 63.137806 1102.541504 70.174408 926.129333 71.08577 5478.04248 75.956833 1059.122925 76.128197 1002.069397 81.069847 1927.174438 84.260223 1169.875122 85.101501 1591.486572 89.05954 1041.315552 90.055069 55867.082031 95.016159 1819.060547 95.085831 2216.870361 118.967598 5974.080566 157.787292 1171.994385 176.985992 2410.711426 191.000946 1410.525024 235.89624 5388.713379 263.891571 7453.331055 311.515717 1129.692505 320.309235 1256.748657 329.156128 4677.990723 END IONS BEGIN IONS TITLE=CCMSLIB00016340374 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C13:0 (delta mass:196.1821) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C19H37NO3/c1-4-5-6-7-8-9-10-11-12-13-14-18(21)20-17(19(22)23)15-16(2)3/h16-17H,4-15H2,1-3H3,(H,20,21)(H,22,23) INCHIAUX=BQWAGQLJOBFYJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340374 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340374 SCANS=1969 53.261501 1082.28418 55.01836 2725.098633 55.054821 17494.710938 56.021801 1302.375366 56.058056 1431.705444 57.033848 1663.702881 57.070393 40824.855469 58.613552 1023.026978 59.188866 963.767883 67.054626 28821.355469 67.057899 2214.374023 68.058121 1300.973755 69.070229 27826.726562 70.073402 1392.040161 71.049576 1745.81189 71.060654 6671.395996 71.085884 31925.984375 72.044716 3228.989502 79.054474 13779.942383 80.05748 1517.08728 81.070076 44579.042969 82.073456 5957.296387 83.04937 5338.422363 83.085655 24323.103516 84.088844 1675.122437 85.064896 2863.930176 85.101318 18551.720703 86.096565 539713.1875 87.094818 1799.432129 87.099724 18522.884766 89.059998 2003.433838 89.071121 4981.672363 91.05439 8686.665039 92.057503 1969.437256 93.069992 25063.773438 94.07341 1857.454346 95.015968 6392.77832 95.049034 1494.424194 95.085632 49683.53125 96.015251 1253.694336 96.088997 7998.29541 97.064995 6312.682617 97.101212 23289.759766 98.104538 2030.275879 99.043633 1209.906372 99.080597 2842.666748 105.069817 8252.236328 107.085579 23452.853516 108.088966 2461.960693 109.101265 35248.578125 110.104752 1977.619751 111.08062 3048.611328 111.116859 8238.323242 113.096146 2223.853516 117.069977 3122.216309 119.085709 17084.207031 121.101273 51800.894531 122.104965 8911.573242 123.080307 1785.833984 123.116951 15730.182617 124.119667 1779.642578 125.096092 12729.242188 125.132309 2439.634521 126.099586 6687.539062 127.102509 1799.707397 131.085556 8263.396484 132.10199 379259.84375 133.100052 11028.873047 134.104813 2853.460938 135.107788 2474.349609 135.116928 34436.546875 136.12027 10686.658203 137.096085 5725.225098 137.132599 6761.116699 139.111816 4717.422852 145.101105 5372.12207 146.106384 1821.157349 146.117157 10479.889648 147.117172 10740.727539 148.120499 1465.51416 149.096008 4331.842773 149.132751 16337.735352 150.136093 2795.272217 151.111481 9803.368164 152.115112 6096.134277 153.128326 2126.485596 155.106293 2394.604492 159.117233 8753.348633 161.132462 8807.414062 163.112 6907.101562 163.147766 4878.609375 165.127563 8958.739258 167.10791 2100.225098 173.132156 3008.147217 175.148544 3230.143555 177.127701 2007.856079 179.143372 1717.209961 179.528687 1256.375854 181.122406 2774.091064 191.180679 1327.346313 195.137985 3120.213135 197.190201 6839.649902 231.210587 1475.472412 237.224304 1697.52417 241.193893 2772.884033 242.197403 2347.449707 249.218292 1900.562378 251.20018 10795.191406 259.205231 8045.381836 261.220459 2098.535645 265.252991 1729.569214 277.216217 43000.054688 278.219696 19138.365234 279.231689 1583.718262 282.278931 11152.927734 283.227966 1967.009888 291.269745 1976.098389 292.234375 1538.269775 293.248474 2744.175049 295.218201 2917.994385 309.241547 7627.262695 310.245667 5786.246094 310.307495 1593.082397 311.259888 1330.342773 327.231049 2804.927734 327.271484 2974.492188 328.232178 1515.556152 328.27713 2495.274902 329.208893 135088.328125 329.243134 6083.077637 END IONS BEGIN IONS TITLE=CCMSLIB00016340376 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-aminovaleric acid-C14:0 (delta mass:210.1978) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NC(CCC)C(=O)O INCHI=InChI=1S/C19H37NO3/c1-3-5-6-7-8-9-10-11-12-13-14-16-18(21)20-17(15-4-2)19(22)23/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23) INCHIAUX=ODMXUYLVXLMGHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340376 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340376 SCANS=1971 53.039001 4301.92334 55.054523 89717.25 56.049763 4298.477539 56.05785 2126.854492 57.033726 2117.505615 57.057621 6299.200684 57.070141 126633.929688 58.065437 5206.35791 58.073505 5102.711426 59.049469 1510.699463 67.054344 36991.9375 69.033653 1694.362061 69.069931 49310.371094 70.065163 28069.177734 70.07312 1399.253418 70.305 1590.765137 71.04911 5246.213867 71.068527 5791.365234 71.085564 103199.84375 72.080765 2074242.125 73.028358 1216.740112 73.077934 2569.634766 73.084061 42916.140625 74.096382 2277.226074 76.039337 4378.635254 79.054184 4367.151855 80.021935 990.438721 81.065002 1972.237427 81.069847 61851.882812 83.04908 2205.946045 83.085365 39010.789062 84.088516 1755.367188 85.02861 1071.944336 85.064758 8453.701172 85.101082 66294.9375 86.05986 5207.651367 86.096336 35165.933594 86.104279 1775.125 89.059547 9461.568359 90.054985 21148.560547 91.053696 2188.880859 93.070038 10862.466797 95.049332 1861.338013 95.085442 102190.492188 96.08152 1030.52417 96.088791 6420.224121 97.06498 9580.386719 97.101158 34189.03125 98.104294 1806.956177 99.043472 7260.101074 99.08049 4658.672852 99.116669 2382.376221 100.075867 1370.43811 101.059723 6846.499512 103.038681 4346.994141 104.070572 5723.902832 105.069733 4480.557617 107.085457 9320.682617 109.064812 1611.196045 109.101112 58277.425781 110.104584 5537.280273 111.044174 4425.691895 111.080276 6562.560059 111.116692 19221.75 112.119637 1310.221558 116.070587 42628.863281 116.078255 2142.02417 117.074226 16780.599609 118.086128 1744417.5 119.089851 54754.128906 121.064774 1177.875366 121.101242 18441.203125 123.080124 4096.600098 123.116684 24819.634766 125.060013 1997.645386 125.096001 4956.063965 125.132111 1123.48584 127.111969 2105.127197 128.107193 1559.13208 129.054474 4046.436279 131.085815 1438.662476 132.101776 24394.1875 133.08551 5448.581543 133.101166 7176.291016 134.090195 1299.338745 135.080383 1839.99939 135.116776 14886.59375 137.0961 1729.278931 137.132355 15092.941406 139.075134 1348.663086 139.111557 4999.242676 141.127197 5935.275879 145.100815 4532.411621 146.117157 1283.281372 147.116638 4894.477051 147.314743 1053.682495 149.096664 1203.43335 149.132355 8135.868164 151.112289 3592.534912 151.148148 4544.891602 153.127396 1419.2677 155.142456 2122.867432 157.101196 1191.716797 159.116074 2270.381836 161.131927 4211.67334 163.147736 1960.944458 165.12764 1332.546631 167.143661 1275.864746 171.116837 1603.069336 173.095703 1018.786926 175.147522 1969.520264 177.127441 1085.321289 183.173767 2274.562256 185.133606 1105.02478 186.221313 5779.763184 187.111862 4231.952637 187.225021 7218.844727 189.163391 1203.536743 191.179535 2374.632568 193.195099 4181.210449 199.147476 1434.134033 200.23761 2532.868164 201.163361 1273.534546 209.188705 1343.782959 211.205475 32960.875 212.208603 1716.506592 213.128952 1359.655762 219.211258 9200.041016 223.134415 1009.014893 237.220886 9249.135742 245.225433 1229.358521 255.233002 1305.664673 263.237183 2156.038574 268.26413 2035.015259 269.18985 1194.890137 281.2677 1909.511841 282.27887 55229.84375 283.281586 7969.285156 293.211334 4132.84375 299.258606 1744.968262 310.274017 21311.695312 310.310211 6042.076172 311.259766 5227.759766 327.275482 17719.277344 327.381134 230688.921875 328.283844 45450.75 328.321503 8074.76416 328.384521 35101.96875 329.198059 2349.702881 329.207611 3956.878906 329.247101 10156.324219 329.286621 7451.482422 329.38678 1268.749634 END IONS BEGIN IONS TITLE=CCMSLIB00016340377 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C16:0 (delta mass:238.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17(2)19(22)23/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1 INCHIAUX=NRBFOSKZAWRBJI-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340377 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340377 SCANS=1972 53.002514 25034.095703 55.054592 237074.859375 56.05043 10427.807617 57.070175 1863630.0 58.995358 51384.375 59.115318 10708.275391 59.984138 9990.799805 62.060265 8145047.0 67.054367 466356.875 69.069946 307078.65625 71.085594 1141148.625 72.04438 12103.591797 79.05455 12678.84375 81.069885 611150.0 83.08551 345974.21875 85.101143 542750.6875 90.054955 9948158.0 93.069557 18865.970703 95.085503 873014.5625 95.138725 10032.022461 97.101097 199455.390625 100.404198 13314.930664 104.979828 10487.808594 109.101219 386339.46875 110.611282 10745.491211 111.116798 58351.679688 112.622551 10365.119141 113.07003 11381.025391 123.116783 99535.140625 137.132324 28906.300781 149.431076 12188.202148 151.14827 20819.626953 239.237045 187413.09375 267.268036 23276.234375 268.263367 101349.359375 295.623138 11235.950195 296.258606 119668.742188 296.287292 17278.744141 310.274078 49911.1875 310.309357 308433.84375 311.294434 832850.875 328.235138 167838.84375 328.285583 202376.53125 328.320618 2562115.25 END IONS BEGIN IONS TITLE=CCMSLIB00016340378 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C16:0 (delta mass:238.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17(2)19(22)23/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1 INCHIAUX=NRBFOSKZAWRBJI-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340378 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340378 SCANS=1973 55.054649 15758.433594 57.033932 1139.422729 57.070343 44803.457031 58.073593 1185.283203 62.057487 2195.005615 62.060436 44893.113281 63.063633 7583.714844 64.419052 953.195007 67.054535 53622.449219 68.057587 1129.584595 69.070198 36530.839844 70.073219 1666.407837 71.049393 7449.893555 71.085808 41062.941406 72.080864 1286.455444 72.089111 1455.567017 73.065018 1945.307495 74.096695 2193.285645 76.039467 8468.291992 79.054314 26512.201172 81.07 86677.984375 82.073242 2948.842773 83.048874 1281.895386 83.085617 32822.539062 85.028397 1412.990479 85.064873 2948.002441 85.101189 22519.929688 86.104546 1303.703613 90.054947 514830.65625 91.054077 25436.529297 91.058533 16036.306641 92.057938 1786.496094 93.069839 64959.351562 94.073189 2695.346924 95.049423 1455.10437 95.085487 102278.59375 96.088753 5842.18457 97.064636 5615.330078 97.101097 17926.701172 99.080376 2228.353271 101.059807 1681.298462 105.069923 32401.896484 106.073097 1798.87561 107.085556 47943.507812 108.088913 1925.102295 109.064995 2173.819824 109.101257 62519.3125 109.108856 2248.224121 110.104652 7315.067871 111.080582 1969.887573 111.116623 8555.261719 111.173676 1107.44812 113.05983 1705.001221 113.096336 1302.767456 117.069809 21877.134766 118.073395 1268.730347 118.086243 4942.481445 118.122643 1881.266113 118.961281 1336.348389 119.085617 43376.773438 120.088882 1738.437866 121.064819 6564.475098 121.101295 63952.257812 122.10453 6447.64502 123.08004 1383.772095 123.116859 33204.917969 124.120796 2037.186768 125.096489 1992.748535 129.070007 7469.293945 131.08577 38602.351562 132.089706 1693.907471 133.101349 63266.179688 134.104858 4718.070312 135.080673 9654.737305 135.117004 53651.714844 136.119873 2137.013916 137.096405 1943.424438 137.132492 9032.871094 139.075607 1824.739868 139.112335 1352.189941 139.148911 1395.968628 139.764984 1229.709839 141.070023 6083.436035 143.085526 13064.517578 145.101288 40836.769531 146.104736 2791.589111 147.080597 6996.249512 147.116913 43812.132812 148.119705 4569.103027 149.095856 9908.541016 149.132416 29665.535156 150.136047 2354.543457 151.075394 1829.497314 151.148132 5868.952637 153.091354 7371.039551 155.085144 1398.233521 157.101364 13544.650391 159.116821 34688.851562 161.095856 7482.827148 161.13237 38886.269531 162.136353 1513.764282 163.111588 2582.758545 163.147949 28417.806641 164.151337 1978.078857 165.091873 2056.804688 165.113113 1823.288452 165.127609 1457.037109 165.163528 1613.942505 167.106659 5188.109863 169.101212 7995.244629 171.015289 1299.994507 171.116791 14455.117188 173.097061 4630.021973 173.132431 33378.609375 174.136368 4773.874512 175.111908 5313.532715 175.148239 29107.267578 177.128494 1875.311157 177.164017 6338.172852 179.106796 5889.989746 181.100891 2640.190918 181.122238 5369.523926 183.11734 9502.568359 185.132538 16771.861328 187.112244 8690.675781 187.148315 26961.576172 188.152039 2153.417969 189.12764 5636.625977 189.163086 10054.50293 191.106537 1627.923218 193.122757 12803.138672 195.117645 3069.550537 195.138382 2888.850098 197.132904 2813.150391 199.112366 4638.705078 199.148468 12148.799805 201.127747 6269.270996 201.163803 25662.808594 202.167572 2075.416016 203.180023 9203.90918 205.12175 11465.761719 207.139221 12810.088867 208.141785 1368.723633 209.132782 5929.802246 209.152084 1939.854004 211.148514 6926.88623 213.127502 5339.138672 213.164093 5787.848145 215.14325 6743.095703 215.179276 26406.125 216.183762 2180.515381 217.122833 1678.514038 217.159607 1579.41748 219.138123 9484.056641 220.141663 1679.835693 221.154236 7421.060059 223.147873 7974.042969 224.533279 1305.504395 225.164017 1531.230713 227.143509 5518.365234 227.179062 6455.712402 229.158508 5494.802734 229.195312 7959.649902 231.137329 1999.422607 233.153122 11317.621094 235.169037 4682.357422 237.162933 1980.05957 239.179504 2145.270508 239.237396 5469.072754 241.158417 5705.629883 245.152664 7158.190918 245.22644 2490.830566 247.16922 15159.945312 249.184525 2287.719238 255.173874 5066.288086 255.209641 1532.477539 257.118134 1799.499878 259.168579 8663.698242 263.235718 2390.770752 265.194122 2529.239746 267.211029 2834.465576 269.191101 4276.530762 269.225708 14920.520508 273.183868 5322.344727 279.231812 7790.851074 282.279541 1565.124146 283.203918 7420.174316 283.233521 1468.94751 285.681763 1363.352051 287.199341 7560.755859 293.225098 15533.3125 309.294678 1398.562988 310.278351 1451.018921 311.236298 17722.511719 312.239655 4890.941895 321.197662 1566.338013 327.3078 7290.946289 327.380829 26476.650391 328.234192 2454.026123 328.280518 4247.894531 328.383698 6426.740234 329.158875 7489.817871 329.246887 177192.25 330.250122 31115.111328 330.33374 1763.281738 END IONS BEGIN IONS TITLE=CCMSLIB00016340379 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C16:0 (delta mass:238.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17(2)19(22)23/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1 INCHIAUX=NRBFOSKZAWRBJI-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340379 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340379 SCANS=1974 51.948425 953.537231 55.63913 900.291809 56.035938 859.507935 56.478268 924.601135 57.070274 1536.004761 63.594536 935.771423 85.101204 1398.595093 88.130226 954.459045 90.055054 27521.287109 95.016174 1697.83374 95.0858 1491.323486 98.984367 1400.879517 109.101334 1412.295776 237.204773 1253.018188 263.890808 4298.127441 END IONS BEGIN IONS TITLE=CCMSLIB00016340380 PEPMASS=328.285 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C16:0 (delta mass:238.2303) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17(2)19(22)23/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1 INCHIAUX=NRBFOSKZAWRBJI-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340380 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340380 SCANS=1975 71.086021 5249.324219 71.976845 1203.310303 81.070358 3866.394043 83.085747 2647.17041 84.96006 3806.649902 85.101562 4525.612305 90.055138 73508.34375 95.085625 5459.78125 98.592514 1331.043457 109.101418 2848.773193 113.639915 1212.965332 123.117378 1642.820435 156.737045 1272.559937 183.578964 1251.706909 194.640732 1101.106567 194.90387 1183.820923 200.829636 1038.814331 204.958542 1201.667114 209.559341 1239.898926 222.900208 4348.067871 240.909119 10123.064453 258.920715 1433.010376 263.924072 1615.431396 266.551178 1287.960938 327.381744 5014.422363 328.321838 1826.169434 328.386078 2573.612549 329.15741 3001.954834 END IONS BEGIN IONS TITLE=CCMSLIB00016340381 PEPMASS=329.186 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C8:1 (delta mass:124.089) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H24N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h6-11,13,17,20H,2-5,12H2,1H3,(H,21,22)(H,23,24) INCHIAUX=FRBNGEADXONDAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340381 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340381 SCANS=1976 81.070183 2438.720215 88.039886 3100.145752 95.016762 3514.008057 97.065491 3858.076416 97.101624 62003.460938 104.800392 2255.363525 115.054504 4703.917969 118.065285 15522.759766 125.096046 14487.662109 128.266006 2255.789551 130.065308 108264.117188 132.080917 51801.746094 132.090332 2185.989014 142.065567 6485.981934 142.122971 11956.489258 143.073883 3486.129639 144.080856 31016.646484 146.059982 187506.4375 159.09169 495190.96875 160.075287 7231.32959 169.076218 9034.074219 170.059799 38895.175781 171.226685 2295.724365 185.071106 7801.251465 187.086578 44672.867188 188.070618 1030077.8125 205.097122 280556.8125 225.756195 3651.949463 262.405731 3115.154541 265.170532 8786.952148 266.154022 8876.482422 283.180359 163286.46875 285.096893 3787.80249 293.165314 4070.093262 311.176025 21339.035156 329.087158 6340.135742 329.186188 38119.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016340382 PEPMASS=329.243 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H32N2O4/c1-2-3-4-5-6-7-8-9-10-11-16(21)19-14(17(22)23)12-13-15(18)20/h14H,2-13H2,1H3,(H2,18,20)(H,19,21)(H,22,23) INCHIAUX=USMCNVFGYLZLGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340382 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340382 SCANS=1977 52.910946 7681.041992 53.13261 7507.974121 55.054771 58044.3125 56.050083 40597.3125 57.070396 572328.3125 58.073822 34987.429688 58.255695 5924.981445 67.054626 142200.890625 68.057869 8816.529297 69.070282 55102.742188 71.049461 31104.375 71.085838 384915.6875 72.089172 17135.595703 73.028877 8302.339844 73.960503 7572.026367 79.05452 38413.0 81.070099 225837.28125 82.073463 11280.99707 83.060547 1361668.25 83.085686 181951.0 84.04454 2008763.375 84.063805 49551.695312 85.028534 31115.990234 85.047798 64348.9375 85.065018 17514.876953 85.101257 249649.015625 86.104645 9594.634766 89.05986 43073.242188 91.054413 38820.664062 92.849586 8203.487305 93.069962 130152.28125 94.073441 13207.181641 95.085594 518554.125 96.088974 34851.378906 97.100975 78375.671875 98.984192 174006.046875 99.044167 31112.744141 99.080437 39865.167969 99.11705 14600.337891 101.071007 793258.5 102.055038 210492.859375 102.074028 29687.425781 105.069962 42725.132812 107.048714 11756.258789 107.085602 49759.640625 109.10125 349297.0625 110.104462 32950.441406 111.044922 9403.043945 111.080544 44040.769531 111.855896 7214.620605 119.085587 45318.324219 121.064697 11818.53418 121.101425 43372.046875 123.080284 17081.181641 123.116692 90656.515625 125.09623 41390.355469 127.07534 12836.287109 129.065872 3752851.0 130.049896 9233733.0 131.053375 498963.40625 131.085602 39677.820312 131.352936 7467.331543 132.069717 7955.985352 133.085922 12153.19043 133.101181 47353.742188 135.080795 9917.611328 135.117096 42487.902344 137.097061 12034.228516 139.075317 17861.599609 139.111359 8460.397461 145.101318 15697.674805 145.896255 7890.372559 147.076431 3231015.0 148.080215 155287.609375 149.059799 48107.425781 149.096542 13774.108398 151.076035 17589.976562 153.091309 12152.958984 155.106949 8712.893555 159.116653 16561.775391 161.133759 10490.851562 165.090942 14236.416016 165.163986 41674.226562 166.167831 8455.649414 173.131104 9061.1875 174.99295 15679.774414 175.148483 12015.144531 179.1073 14942.109375 181.12384 8188.87207 183.174423 392451.6875 184.177689 67030.195312 189.113068 12529.695312 191.180389 8541.595703 195.136627 9001.666016 200.200882 922995.75 201.204544 119892.90625 211.134384 8167.473633 219.173508 11198.681641 238.217209 10230.206055 247.205612 17716.240234 259.20694 10106.048828 265.216644 55308.980469 266.213348 32464.357422 275.200378 52677.644531 276.203369 9653.178711 277.21637 48834.164062 278.724701 8669.760742 282.14917 31514.003906 283.237762 32326.125 293.210327 45569.671875 295.226318 8710.881836 311.232056 93482.960938 312.213898 80711.929688 329.24353 203362.96875 330.246002 44260.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016340383 PEPMASS=329.245 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Asparagine-C13:0 (delta mass:196.184) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C17H32N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-16(21)19-14(17(22)23)13-15(18)20/h14H,2-13H2,1H3,(H2,18,20)(H,19,21)(H,22,23) INCHIAUX=XKHQPIQKOLWXEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340383 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340383 SCANS=1978 76.151367 915.944336 76.152 1637.106323 76.152634 2026.756348 76.153259 1829.982666 76.153893 1177.022827 81.068085 647.235779 81.068771 3355.405029 81.069466 9243.71875 81.07016 15632.553711 81.070854 19425.013672 81.071541 14690.890625 81.072235 8431.404297 81.072929 2698.756592 81.073624 409.312866 83.083633 632.125122 83.084351 2840.93457 83.085068 9001.711914 83.085785 15720.105469 83.08651 20683.443359 83.087227 16015.125977 83.087944 9239.722656 83.088661 2819.403564 83.089378 558.711365 85.099892 805.426208 85.100632 2112.085693 85.101379 4984.471191 85.102119 7101.055664 85.102867 6141.869141 85.103615 3697.241211 85.104355 1257.934204 85.105103 397.322815 87.050926 430.984222 87.051697 1373.499878 87.052467 1606.699097 87.053238 4993.236328 87.054008 19022.091797 87.054779 51313.398438 87.055542 86074.164062 87.056313 104466.210938 87.057083 76597.8125 87.057854 42836.664062 87.058624 13276.46582 87.059395 3666.097168 87.060165 1841.928589 87.060936 1643.032837 87.061707 5094.84375 88.036057 1977.762573 88.036835 2975.27417 88.037621 9572.625 88.038406 32735.005859 88.039185 64085.789062 88.03997 95552.25 88.040756 89328.875 88.041542 55864.285156 88.04232 24840.736328 88.043106 6651.022949 88.043892 2122.447021 88.04467 1800.066284 88.045456 839.744324 95.08287 800.652832 95.083755 3130.62207 95.084633 9789.022461 95.08551 17165.646484 95.086388 22885.451172 95.087273 18337.902344 95.08815 10692.831055 95.089027 3631.75 95.089905 620.012146 97.097427 237.761658 97.098335 1158.091309 97.099243 4194.993164 97.100151 13423.96875 97.101059 24687.683594 97.101967 34780.386719 97.102875 29891.794922 97.103783 17965.742188 97.104683 7009.244629 97.105591 1601.746216 97.106499 196.616913 98.022301 1444.604736 98.023216 3003.559814 98.024139 4103.135742 98.025063 3944.319092 98.025978 2652.794434 98.026901 1153.274536 99.006294 621.979553 99.007225 1850.221802 99.008163 3010.27417 99.009094 3264.285889 99.010033 2445.66748 99.010963 1202.516602 106.956451 1326.403564 106.957504 2224.794922 106.958549 2504.750977 106.959602 1967.327881 106.960648 1005.541077 109.096848 519.278137 109.097923 1691.407349 109.099007 7247.325684 109.10009 18700.232422 109.101166 31112.755859 109.102249 36103.222656 109.103333 25422.083984 109.104408 13635.65625 109.105492 4005.5271 109.106575 1200.273071 109.107651 900.092041 111.114227 966.799561 111.115341 2652.616211 111.116447 4500.887207 111.117561 5252.353027 111.118668 4367.993652 111.119781 2547.767822 111.120895 1015.244629 116.030762 978.851379 116.031944 4817.365723 116.033134 10630.412109 116.034317 16909.482422 116.0355 17161.949219 116.03669 11013.663086 116.037872 5250.866211 116.039062 1268.301758 116.040245 141.369247 123.111832 589.104492 123.113129 3180.760742 123.114426 12258.708984 123.115723 24089.919922 123.117012 35601.367188 123.118309 32595.322266 123.119606 20286.107422 123.120903 8999.352539 123.1222 2665.321777 123.123497 806.188293 125.359131 1233.153809 125.360466 2115.269775 125.361794 2368.336182 125.363129 1773.111206 125.364456 762.9375 133.052673 1443.956055 133.054123 2114.162598 133.055573 7477.181152 133.057037 29438.361328 133.058487 91565.773438 133.059952 158067.203125 133.061401 206686.96875 133.062851 161734.734375 133.064316 94945.609375 133.065765 32456.767578 133.06723 9174.878906 133.06868 3048.531982 133.070129 2052.935303 137.128265 915.576294 137.129791 2370.052002 137.131317 4120.241211 137.132843 4908.458984 137.134354 4098.878906 137.13588 2297.679932 137.137405 726.525513 179.17215 705.093079 179.174423 2350.435303 179.176697 5548.654297 179.17897 8969.96582 179.181244 9873.180664 179.183517 6675.087891 179.185791 3348.200684 179.188065 751.701782 197.181473 516.295044 197.184097 1539.613525 197.186722 4032.116211 197.189346 6535.880371 197.191971 6636.9375 197.194595 4042.392578 197.197235 1595.279419 197.19986 764.995178 214.203735 353.62323 214.206711 1418.848877 214.209686 5665.800781 214.212662 13233.582031 214.215637 21340.173828 214.218613 23069.072266 214.221588 15471.316406 214.224564 7771.524414 214.227524 1921.022217 214.230499 261.584381 268.249359 623.254395 268.25351 2095.984863 268.25769 4934.086426 268.261841 8003.588379 268.266022 8944.457031 268.270203 6146.254395 268.274353 3138.393555 268.278534 1029.057617 294.199463 1501.67981 294.204254 2475.470459 294.209015 2665.182861 294.213806 1961.80188 294.218597 916.633484 312.18631 1156.289551 312.191528 1704.441162 312.196747 4467.317871 312.201996 15767.076172 312.207214 48534.347656 312.212463 84858.164062 312.217682 113261.710938 312.222931 91199.375 312.228149 54073.308594 312.233398 19302.638672 312.238617 4977.636719 312.243866 1479.890869 312.249084 1366.248901 312.254333 578.104736 329.229462 1160.274658 329.235138 3087.498291 329.240784 4665.560547 329.24646 4714.526367 329.252136 3283.202393 329.257782 1541.182739 END IONS BEGIN IONS TITLE=CCMSLIB00016340384 PEPMASS=329.255 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C10:0 (delta mass:154.1358) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C16H32N4O3/c1-2-3-4-5-6-7-8-11-14(21)20-13(15(22)23)10-9-12-19-16(17)18/h13H,2-12H2,1H3,(H,20,21)(H,22,23)(H4,17,18,19) INCHIAUX=NYZWKRFOLLVIDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340384 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340384 SCANS=1979 55.010426 3352.919922 55.01823 7748.468262 55.054508 30785.947266 56.049747 17311.710938 57.033852 12376.173828 57.070137 50496.121094 59.049389 5422.42627 60.044514 4147.097168 60.055836 126202.3125 61.039879 16536.216797 63.634579 4178.371094 64.800346 2737.349121 67.054344 76725.554688 68.049866 4714.274414 69.03344 14562.495117 69.069923 61429.914062 70.065155 446732.8125 71.049171 61673.597656 71.068359 5440.257324 71.085533 72653.515625 72.044373 3810.030029 72.080772 67758.859375 74.023544 6830.849121 76.039276 135616.78125 79.054306 23591.791016 81.033722 3213.259766 81.069832 145534.5625 81.074333 6464.752441 82.065086 5518.03125 82.073051 7560.851562 83.048904 24530.994141 83.085495 48925.535156 84.044365 6937.024902 84.080811 20533.892578 85.028534 6242.690918 85.03965 2769.788574 85.064705 32818.617188 85.101036 42116.507812 86.059891 22247.728516 86.096237 12750.199219 87.043922 15114.063477 88.075806 18411.322266 90.055412 3347.995361 91.054062 22648.070312 93.069832 62625.839844 95.049217 22096.117188 95.06028 28960.970703 95.085457 154371.515625 96.044746 4002.268311 96.08889 6612.774902 97.039528 3427.300781 97.064751 36871.023438 97.076042 35495.515625 97.101067 25087.392578 98.06002 79816.9375 98.096703 5368.807129 99.044075 40413.34375 99.080414 22526.947266 100.075645 170603.015625 101.023697 4536.396973 101.059898 30201.083984 102.054573 5990.483398 105.069778 38244.195312 106.049667 3766.735596 107.04911 5166.389648 107.08548 57159.273438 108.088646 5163.76709 109.064713 30657.074219 109.101074 64343.390625 110.06031 30397.929688 110.104744 4427.187012 111.044273 33047.054688 111.055656 6722.379883 111.080338 34590.136719 111.116814 4325.713867 112.075569 79735.140625 112.086853 294733.3125 113.059402 15333.673828 113.070869 123470.382812 113.078201 5606.165039 113.096527 7453.196289 114.054863 22723.398438 114.102531 117850.835938 115.038902 7725.704102 115.086502 377811.9375 116.070541 452184.125 117.073982 6540.767578 119.085503 50608.570312 121.064735 16554.832031 121.101181 53780.339844 123.080368 34972.671875 123.116699 33086.160156 125.059685 28020.763672 125.096405 41333.957031 126.091187 4452.347656 127.075134 18754.191406 127.111618 21073.824219 128.070587 63141.722656 129.054489 20449.699219 130.087341 7526.259766 130.09729 83804.414062 131.085602 17949.740234 133.101288 37867.46875 134.104797 4075.751953 135.080276 26027.378906 135.116852 31077.882812 137.05954 15414.390625 137.095917 21705.496094 137.132263 37330.480469 138.055023 14140.40918 139.075302 17295.800781 139.111816 23310.447266 140.070755 3941.040771 140.081589 7928.893066 140.106796 18926.052734 140.143463 8041.202637 141.054977 5750.333984 141.065918 13380.420898 141.091049 15577.430664 141.12677 3581.381104 142.158875 35991.746094 143.070297 3964.121582 143.085602 14025.517578 143.105469 4871.006836 144.101547 4266.76709 144.13858 4139.118164 145.089905 3383.895508 145.100952 36294.546875 147.065262 4474.42041 147.08017 6958.026855 147.116943 32327.707031 148.121185 4288.493164 149.060364 3655.256104 149.095917 22297.259766 149.132355 26604.638672 150.091003 14609.71875 151.075226 21918.332031 151.112106 10875.892578 151.148117 5541.604004 153.090729 19082.728516 153.127365 15814.318359 154.122513 18626.398438 154.159027 13900.154297 155.106644 23181.738281 155.142883 75425.125 156.06546 63115.132812 157.087265 4608.30127 157.109879 41443.035156 158.092285 1251979.875 158.153793 75737.242188 159.076447 38133.628906 159.096115 34927.808594 159.116714 18472.875 161.095947 17143.259766 161.132187 26941.939453 163.111526 22048.980469 165.0905 7764.104492 165.127213 7476.717285 167.106705 5470.214844 167.143158 7576.88916 169.086472 11891.865234 169.100098 5566.76709 169.554626 3808.868408 171.101593 4079.977051 171.116882 15967.772461 172.060165 22717.691406 172.133286 13352.172852 172.169464 80802.773438 173.063217 5257.737305 173.09584 15725.287109 173.117233 5110.694824 173.131927 6910.603516 173.172256 4248.960938 174.061188 6778.132324 174.075989 165025.578125 175.118912 748756.375 176.122757 24839.064453 177.090225 5419.623535 177.127487 4421.491699 179.106766 5507.36377 181.048645 5323.272461 181.122421 7433.490234 184.133301 6706.438965 184.169464 7317.084961 186.185074 196687.953125 187.112106 4285.580078 187.147873 7185.666504 188.091751 4734.514648 189.112289 7660.328125 189.127701 4973.796387 189.162369 4772.685547 191.106247 16212.686523 191.141876 5606.67334 191.178864 3964.968994 193.122086 8083.547363 195.101578 3836.993896 196.169708 8158.998535 197.153137 4300.705566 201.104187 4916.979492 201.164429 14327.782227 205.121918 5654.666992 207.174118 17152.628906 209.117126 59653.667969 211.147934 6426.210938 215.104202 3913.888672 217.194763 23199.146484 218.198013 4437.584961 221.116989 5412.284668 221.18959 4314.14209 224.200302 12505.701172 225.233612 5763.307617 226.216583 56336.808594 229.160049 4888.375977 229.194916 3804.901855 231.136505 3982.427002 235.205887 22417.080078 236.209427 4529.028809 237.159698 20557.259766 237.182266 4543.32666 239.178207 4806.409668 239.200638 5029.345215 240.197144 4444.272949 242.212128 4471.433105 243.078003 7028.687988 247.169632 19693.632812 250.180283 6509.19043 251.126236 6764.585449 251.183441 3903.908936 251.212799 24883.125 259.170288 4074.925293 264.196259 3298.210449 264.229095 4509.830566 265.179321 6175.057129 266.220825 20985.037109 267.195587 17982.339844 268.189819 25745.080078 268.235687 4590.061035 269.192657 7503.293945 269.222137 149774.21875 270.205963 517772.8125 271.21048 47619.226562 275.164551 15066.535156 275.201172 16463.109375 276.165253 4357.472656 277.180115 13710.331055 282.206512 7000.683594 282.242584 4994.293457 283.21106 7301.966797 283.245148 29420.986328 284.221466 6678.806641 284.254486 6816.652344 285.226715 15294.129883 285.262665 4602.843262 286.201172 89351.789062 286.236725 23197.998047 287.204315 7590.404297 287.234222 6193.663086 292.194214 4322.522949 293.178314 15699.133789 293.2146 15704.510742 294.170807 15732.583984 294.212708 7656.687012 295.191284 36954.996094 295.223816 6015.821777 310.204895 11974.387695 310.237549 39716.941406 311.151642 16112.126953 311.197845 23635.652344 311.239868 97563.304688 312.227478 503330.71875 313.230896 51513.582031 315.084473 26812.205078 328.214966 6863.594238 328.248535 15924.833008 328.304657 17318.722656 329.254242 4442519.0 330.072357 4626.56543 330.108459 18027.236328 330.171265 13696.542969 330.258484 529721.625 END IONS BEGIN IONS TITLE=CCMSLIB00016340385 PEPMASS=329.255 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C10:0 (delta mass:154.136) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C16H32N4O3/c1-2-3-4-5-6-7-8-11-14(21)20-13(15(22)23)10-9-12-19-16(17)18/h13H,2-12H2,1H3,(H,20,21)(H,22,23)(H4,17,18,19) INCHIAUX=NYZWKRFOLLVIDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340385 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340385 SCANS=1980 76.722496 895.169128 80.948547 1049.758057 81.07103 854.460754 84.179039 981.991455 85.760239 1006.885315 90.976768 6901.216797 98.46386 829.041016 98.757751 936.054565 105.119675 1009.15271 112.087975 3656.68457 115.087326 2152.920654 116.063774 1005.278381 116.071877 4146.260254 124.088608 5365.244141 141.012695 1340.255249 144.045975 3865.748779 158.092697 13024.411133 162.736267 1069.451172 165.116135 5330.418457 171.270401 1064.522949 175.121704 6483.390137 189.840622 1042.511841 207.123978 7242.925293 220.938202 2307.779541 224.898422 1104.195068 269.224823 1148.851074 270.210602 5528.415039 312.233276 5569.636719 329.254364 30566.673828 330.258636 8701.797852 331.138855 1007.354065 331.220612 1509.111328 END IONS BEGIN IONS TITLE=CCMSLIB00016340386 PEPMASS=329.26 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C11:0 (delta mass:168.1527) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) INCHIAUX=IYGPUGQNWXIRQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340386 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340386 SCANS=1981 55.018494 1340.303223 55.054737 10783.28125 56.05011 1013.745544 57.034008 9414.174805 57.070511 5386.3125 60.044926 1495.612427 67.054573 26936.578125 67.057701 1560.00293 68.057999 1244.990601 69.070099 18448.210938 71.049271 13044.820312 71.085739 1365.084717 73.028694 14559.786133 74.060425 1457.114136 79.054298 20950.527344 79.058083 1387.130493 81.069969 36170.398438 83.049316 2010.9729 83.085541 11592.899414 85.064835 8888.916992 87.877419 1381.900879 89.059784 25470.177734 90.062904 1875.316284 91.054176 32142.164062 92.070702 2118.73291 92.731216 1158.870239 93.069763 30581.376953 95.085503 50340.480469 97.064819 6149.581543 97.101196 2476.381104 98.984001 1812.716064 100.075661 51974.144531 101.059715 1954.250122 101.079201 3163.01001 103.054352 1630.503784 105.069801 23870.267578 107.085426 21323.140625 109.064743 2614.284668 109.101196 13085.441406 110.317055 1180.472168 111.080658 2304.141602 115.053085 1342.921875 117.06987 42010.605469 118.085892 2269.380859 119.085533 32554.214844 121.101158 20995.353516 122.104523 1442.838379 123.116791 4856.914062 129.06987 13357.420898 129.780945 1180.696045 130.032333 6574.463867 131.085571 47616.722656 132.08049 2436.331299 133.085876 13036.748047 133.101059 24954.740234 134.089142 2175.657715 135.117035 13273.202148 137.095856 2158.272705 137.132446 1955.985352 141.069519 3155.647461 142.032104 2320.036133 143.085693 10501.236328 144.08078 622015.9375 145.084335 28242.714844 145.101089 31502.164062 147.116745 15957.014648 149.095627 2553.385498 149.13237 12212.029297 155.08519 5775.42041 155.14296 2595.62915 157.101288 11370.805664 159.11705 26804.980469 160.120377 1737.050415 161.096497 2769.735107 161.107285 72152.5625 161.131821 16317.286133 162.110657 5185.441895 169.100891 7809.594238 171.116898 8804.453125 172.075211 1897.784546 173.132629 25405.3125 174.137054 2268.973145 175.112488 1539.508667 175.147858 3165.057129 176.019058 1622.625122 177.112305 2660.234131 177.126862 2324.826172 181.100174 4997.078613 183.116882 6445.049805 185.132263 10378.537109 186.185379 9692.461914 187.112427 1900.269409 187.147995 10171.143555 189.127243 1690.757446 195.138092 1864.634766 197.132706 2508.854004 199.147293 2184.46875 201.163452 11629.041016 207.137985 1509.381348 209.133636 1523.61438 209.153061 1762.095459 211.147064 2928.297363 212.200684 2185.526611 213.163971 2901.584473 215.179443 5404.864746 221.152573 1674.11438 225.163116 1676.962891 227.179016 1733.544189 247.168182 2311.050293 257.189819 1692.10376 261.183807 1285.642822 268.168793 10386.194336 269.171722 5255.55127 283.173645 7988.930664 311.235565 5374.835938 312.232056 24968.111328 328.188507 17196.695312 328.23291 6102.056641 328.27713 1318.78418 329.193604 9257.133789 329.249023 84647.085938 330.250061 10119.84668 END IONS BEGIN IONS TITLE=CCMSLIB00016340387 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C12:0 (delta mass:182.1667) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-16(18(22)23)13-11-12-15-19/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23) INCHIAUX=PDQICKRFOKDJCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340387 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340387 SCANS=1982 53.422337 8326.052734 55.054737 65129.085938 56.049858 72651.632812 57.070419 487856.0 59.079796 13746.199219 67.054619 141853.609375 67.20359 7952.613281 69.070244 83234.179688 70.065514 23472.460938 71.085854 293066.875 79.054314 15388.463867 81.070084 145288.703125 83.085709 111260.578125 84.080948 15318518.0 84.580688 8730.152344 85.028465 128299.039062 85.064972 57288.203125 85.084221 286748.5 85.088966 14085.334961 85.10125 203045.453125 85.105316 11452.978516 86.096718 12770.65332 91.054268 10402.544922 91.924919 11660.016602 93.069778 12244.416992 95.085609 366151.625 97.10096 50021.722656 101.107445 221058.140625 102.091377 64041.089844 107.085396 11942.282227 109.101273 231124.5 111.091904 22543.433594 112.075722 219083.25 113.060715 11718.03418 123.117012 58025.890625 125.095993 14423.897461 129.102295 7262035.5 130.086349 4788385.5 130.106018 175497.984375 130.966278 8438.255859 131.08992 120371.28125 139.038757 11681.226562 147.112915 2878435.0 148.117355 66912.242188 149.132431 16416.623047 162.112411 39307.714844 174.845123 9631.063477 181.05014 11405.017578 182.19046 23672.628906 183.174622 75095.0 198.957993 9770.367188 199.060913 37487.734375 200.06192 9340.873047 200.201096 60834.851562 266.247772 1356498.0 267.251617 102106.078125 283.275177 66366.726562 293.258759 228646.171875 311.268951 323293.0625 312.251038 147044.109375 313.254974 10939.609375 328.249146 11006.0625 329.231567 545777.25 329.279694 5291629.0 330.232147 19333.599609 330.284027 464623.25 350.059265 10910.823242 END IONS BEGIN IONS TITLE=CCMSLIB00016340388 PEPMASS=330.227 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C12:0 (delta mass:182.1661) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C17H31NO5/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=AVBJHQDHVYGQLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340388 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340388 SCANS=1983 53.039165 1233.412598 55.054703 1177.001221 55.832191 898.756287 57.070332 7736.356445 59.049603 1764.95166 67.05452 4183.992676 71.049438 5166.20752 71.085785 5553.79541 75.044556 1217.102173 81.033409 13238.484375 81.069855 2190.156494 84.044426 26481.195312 84.764351 1182.394897 85.028435 2089.856934 85.064774 1275.588013 85.101082 1426.851318 87.043404 1399.630981 90.016548 1119.274292 90.474907 1148.692383 92.572037 996.502747 93.069366 1321.866089 95.049049 9330.705078 95.085495 7162.819336 97.064659 2418.39917 99.043694 8410.006836 102.054863 21600.617188 109.02816 18819.880859 109.101212 7126.63916 111.044144 6746.988281 113.059525 14198.001953 121.101082 2515.286377 125.059654 6483.005859 127.075478 5184.814941 130.049713 60748.390625 139.038193 1377.259644 139.111679 1653.717651 141.054688 16487.470703 147.155014 1075.06665 148.060242 64087.160156 155.070206 15824.467773 157.512833 1104.829102 160.178802 1123.566162 183.174561 1605.628662 203.128052 1636.624878 277.214142 2008.102783 END IONS BEGIN IONS TITLE=CCMSLIB00016340389 PEPMASS=330.227 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C17H31NO5/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=AVBJHQDHVYGQLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340389 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340389 SCANS=1984 54.401611 103769.101562 55.054771 877084.375 56.049957 775508.125 57.070377 11130072.0 58.905987 95159.335938 59.269962 122764.898438 64.755394 101047.257812 67.054619 2022071.25 69.070114 555474.0 71.085838 8185568.5 71.165207 96476.429688 72.520836 93585.601562 76.162537 105954.507812 79.794594 82790.34375 81.070091 2711270.0 83.085693 2924463.5 84.04454 44523084.0 85.028496 442910.40625 85.064995 212956.46875 85.101318 5631847.5 85.728638 100293.0625 91.904121 144558.546875 93.219475 137438.78125 95.085571 8861373.0 97.101387 999623.5625 99.116684 242250.65625 102.055008 35607608.0 109.101219 6505506.5 115.138008 213348.34375 123.116562 1305203.75 130.049896 103916336.0 131.034119 565930.8125 135.78154 129793.109375 143.185425 139373.3125 148.06041 104012240.0 149.063828 262162.375 165.163696 495346.1875 170.091675 228856.171875 183.174408 5391729.0 273.61441 133492.5625 312.21582 683418.125 330.227478 1912932.375 END IONS BEGIN IONS TITLE=CCMSLIB00016340390 PEPMASS=330.227 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C17H31NO5/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=AVBJHQDHVYGQLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340390 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340390 SCANS=1985 73.202385 976.044128 81.069839 987.872742 84.044388 1117.764648 100.344826 1146.824829 100.353378 991.220764 108.263496 928.595764 130.049591 2471.896484 148.060516 1742.993408 159.197021 1238.93103 316.044464 1297.531372 END IONS BEGIN IONS TITLE=CCMSLIB00016340391 PEPMASS=330.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Citrulline-C10:0 (delta mass:154.1363) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C16H31N3O4/c1-2-3-4-5-6-7-8-11-14(20)19-13(15(21)22)10-9-12-18-16(17)23/h13H,2-12H2,1H3,(H,19,20)(H,21,22)(H3,17,18,23)/t13-/m0/s1 INCHIAUX=FRFNOFHYCNFXKP-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340391 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340391 SCANS=1986 76.817368 2111.135742 81.070137 36121.226562 85.101311 22392.292969 90.976784 5704.471191 95.085526 33076.855469 97.076012 3427.953125 106.049904 3415.468506 113.070984 117273.46875 114.055031 43157.808594 115.08667 74006.0625 115.094872 2904.844482 116.070557 5929.846191 137.132584 9942.681641 141.065811 4579.05127 154.159332 7644.697266 155.143066 54451.152344 159.076584 431751.78125 172.169662 13022.426758 176.103058 5137.065918 215.680573 2349.581787 251.212097 3049.89624 269.222717 9106.625 295.201019 6579.771484 313.212433 117830.304688 330.122437 3353.904053 END IONS BEGIN IONS TITLE=CCMSLIB00016340392 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C14:0 (delta mass:210.1974) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(21)19-17(15(2)20)18(22)23/h15,17,20H,3-14H2,1-2H3,(H,19,21)(H,22,23)/t15-,17+/m1/s1 INCHIAUX=HIYNZBIRJLYJBX-WBVHZDCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340392 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340392 SCANS=1987 50.419682 6195.684082 54.828136 7169.928223 55.054665 40545.210938 56.049923 789403.0 57.070309 408323.03125 57.695972 9309.496094 58.07375 12964.255859 59.049442 6376.48584 61.010933 14928.141602 63.910583 7170.470215 64.050072 6748.475098 65.115166 9918.725586 67.054543 133944.828125 69.033821 79614.296875 69.070129 155351.703125 71.085747 415336.5 74.023865 190928.53125 74.060242 4027156.0 75.063644 40017.082031 75.87104 7908.529297 79.054382 8920.785156 81.069977 246515.109375 83.085632 114988.25 84.044472 150682.296875 84.986671 11622.896484 85.02829 35449.996094 85.064926 12289.091797 85.101257 287919.4375 91.053719 9248.144531 93.069725 31634.785156 95.085503 504606.6875 97.101189 132143.671875 102.054909 4449025.5 103.058052 82312.695312 105.069756 13560.770508 107.085312 36609.527344 108.750626 6987.088379 109.101158 251713.140625 110.217484 7668.636719 111.116852 85624.75 119.085426 12346.823242 120.06546 12068977.0 121.060768 10600.969727 121.068901 191431.46875 121.10099 14980.870117 123.116814 145723.9375 133.100952 41803.078125 137.096024 9540.785156 137.132492 54079.589844 147.117462 10547.979492 149.13295 29286.373047 151.148056 8624.208984 193.19455 100133.671875 199.1689 13295.601562 208.11084 7451.35498 211.205475 240684.0625 217.194534 32030.925781 227.333328 9408.351562 236.209976 8419.537109 266.246857 17023.201172 284.25769 12728.712891 294.241364 49993.214844 312.25238 350012.65625 313.226868 13495.615234 329.18631 12317.129883 330.263458 466588.40625 331.266846 38223.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016340393 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C15:0 (delta mass:224.2143) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)19-16(15-20)18(22)23/h16,20H,2-15H2,1H3,(H,19,21)(H,22,23) INCHIAUX=CYABBZNDBQHWMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340393 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340393 SCANS=1988 76.040672 18828.802734 79.051498 2092.356689 79.055649 9757.066406 80.020683 982.51062 80.055359 1442.802368 81.034424 1351.753052 81.066139 2696.003906 81.070518 58993.625 82.074707 5772.23877 83.050636 7465.349609 83.086113 25297.054688 84.090065 1071.095825 84.947914 1281.918457 85.029541 1340.03064 85.065514 8828.813477 85.102638 19251.453125 87.045128 2082.303955 88.034996 3429.660645 88.039871 62989.609375 88.076645 4015.523438 89.043869 1677.616699 89.061218 6899.812012 90.056091 2278.598145 91.054695 11860.577148 93.070358 23832.478516 94.074234 1625.544556 95.050636 9130.277344 95.08606 66930.546875 96.090363 7068.651855 97.06546 9922.888672 97.092926 1443.976562 97.101662 26668.798828 98.105766 2241.003906 99.045692 4720.974609 99.081795 4758.0 100.077286 1181.734375 101.061272 10732.676758 102.05529 11576.484375 104.07209 5999.279297 104.797577 1054.024292 105.03463 1626.985962 105.071472 14501.43457 106.043617 31532.212891 106.050278 556065.8125 107.053932 18758.769531 107.085823 22794.253906 108.05529 2076.442627 108.090233 4591.564453 109.066307 8845.984375 109.101524 37806.363281 110.106041 7805.618164 111.044495 9105.639648 111.075493 1479.517212 111.0811 8240.467773 111.118523 9032.124023 113.061287 2643.919678 113.097618 4395.052246 116.071571 3596.72876 117.055733 1307.232422 117.071754 5005.64502 119.085739 51012.488281 120.057861 2427.858154 120.065796 37924.71875 120.09005 2089.881592 121.065613 3222.935059 121.101326 20079.011719 122.105865 2446.584473 123.082207 6681.271484 123.118599 20924.269531 124.122208 1938.860718 125.061218 1681.30481 125.096207 18036.398438 125.133698 2793.631348 126.101196 1528.497925 127.076988 1431.040894 127.112976 2196.542236 129.055054 9699.974609 130.051437 5440.844727 130.086685 11279.1875 131.085693 10336.445312 132.066864 1554.428467 133.086441 1894.734375 133.101212 16989.761719 134.105392 2462.648926 135.082016 7860.412109 135.118668 17179.816406 136.112869 2140.90625 136.121811 1718.445923 137.061264 1202.01062 137.096405 9286.970703 137.132492 9630.116211 138.100815 1488.10437 139.076904 2117.157715 139.112885 3906.556152 141.056091 1563.009521 141.093002 1533.12854 141.127304 11049.045898 143.108368 1829.630127 144.090485 1333.154297 145.103088 10807.992188 146.105606 1636.905518 147.067017 5485.699219 147.082474 1961.883789 147.116974 14733.81543 148.097702 1537.012329 149.059799 37360.457031 149.098114 5033.300781 149.132797 11628.232422 151.076416 2613.472656 151.113632 5123.978516 151.149323 1525.194702 153.092941 1299.2229 153.128876 2143.597168 155.108841 7016.414551 157.090363 1345.737305 157.103333 5203.835938 157.51738 1434.723511 158.105576 1286.40332 159.081894 1899.526978 159.105484 2536.678955 159.116776 13164.486328 160.122437 4779.991699 161.098038 5242.131836 161.13475 11084.123047 162.137848 1693.188843 163.113297 2842.5271 163.150177 5387.874512 165.128693 2254.386475 167.144516 1453.977051 169.102798 2229.866211 171.016571 5634.806152 171.119171 5074.04248 173.096039 2045.60791 173.120041 2348.960449 173.134506 5725.722168 175.09906 2869.69165 175.114456 5838.963867 175.150284 5948.438477 177.129242 2651.818848 177.164474 1303.748657 179.145676 6547.212891 181.103409 1524.656982 183.120132 1929.71521 185.135101 4561.479492 187.113556 2236.922363 187.149841 2151.717285 189.099197 1702.29895 189.114716 8924.266602 189.128326 3104.714844 189.16539 2180.053467 190.117844 1303.895142 191.108765 2397.338623 193.161057 2696.478271 197.138519 2177.735352 197.156479 6177.668457 201.114532 4504.398926 201.16539 3931.477295 203.106964 10450.5625 203.181992 2686.001709 205.124054 1432.492798 212.240662 5642.951172 213.166275 2786.297852 215.181824 2825.745361 217.19899 2183.09082 219.213333 2588.755615 225.130692 1892.630615 225.223557 3700.711426 229.126587 5920.520508 231.213959 5073.583496 237.223755 4472.527832 243.141403 5455.689453 249.225143 4525.131836 254.250778 1529.220337 257.120056 1466.552612 266.250244 2486.406494 268.267365 6328.197754 277.216492 20870.025391 278.223724 6913.048828 285.189178 5442.218262 285.226776 1359.646484 286.221161 1600.466309 291.193054 58001.328125 295.176117 1525.094238 295.227356 12272.094727 296.234619 2299.477539 312.254028 15800.541992 313.183777 5013.839844 313.216522 2023.271606 313.258759 2530.023682 314.217651 5430.881836 329.253082 5937.202637 329.324036 23765.322266 330.264526 9564.749023 330.335114 17215.310547 331.196259 35564.179688 331.226501 9127.589844 331.269958 13853.124023 331.345337 2711.773926 332.196411 7097.606445 332.227722 8067.148438 332.269318 2143.593262 332.332062 17337.482422 END IONS BEGIN IONS TITLE=CCMSLIB00016340394 PEPMASS=330.265 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C15:0 (delta mass:224.2147) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)19-16(15-20)18(22)23/h16,20H,2-15H2,1H3,(H,19,21)(H,22,23) INCHIAUX=CYABBZNDBQHWMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340394 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340394 SCANS=1989 51.79829 2511.006592 55.055153 51341.046875 57.070782 314827.03125 60.045284 2287296.0 63.075459 2457.999268 64.005211 2858.061523 67.055092 113703.75 69.070724 241888.453125 70.029602 36784.8125 71.086357 252911.421875 76.329628 2592.26416 81.070625 261403.125 83.086258 177321.34375 83.136276 2608.005127 85.065521 10622.941406 85.101883 171190.4375 88.040009 848018.0 95.086182 357278.84375 97.101784 133684.0625 98.097359 4904.198242 99.117424 5923.833008 101.541969 2798.598633 103.984138 2645.186035 106.050453 7209071.5 106.162285 4785.784668 109.101723 192194.875 111.117355 118806.609375 123.117332 96884.335938 123.779518 3132.026367 125.132866 41445.246094 137.132889 76146.6875 145.727859 2818.0271 151.148499 28806.582031 165.163696 5042.950195 207.211365 18593.070312 225.22139 16529.3125 238.253967 3464.767578 254.934525 2733.742188 266.248383 44181.632812 275.111298 3011.079346 284.258759 12442.003906 288.632538 3064.568848 312.253937 136222.890625 313.237579 19961.8125 330.178253 2986.025635 330.264343 133395.609375 330.317017 3810.540771 END IONS BEGIN IONS TITLE=CCMSLIB00016340395 PEPMASS=331.202 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C8:0 (delta mass:126.1044) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) INCHIAUX=RQUMERZGMVCZSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340395 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340395 SCANS=1990 75.109505 3475.651367 81.070541 3468.745361 86.159996 2879.632324 91.054703 5038.003906 98.984512 5019.079102 107.678467 2957.569092 109.101486 44506.242188 109.279938 3260.529541 115.054459 10377.161133 117.057518 7883.410645 118.0653 54595.152344 125.096054 4924.814941 127.111862 94434.96875 130.065216 249244.640625 132.080841 157357.703125 142.064926 20318.908203 143.072693 7851.885742 144.044006 6231.601562 144.080872 93992.242188 144.138351 10801.478516 146.060013 665465.125 154.889954 3821.641602 159.091644 1624913.125 160.075699 25190.146484 169.076141 27462.140625 170.059952 109619.679688 173.082916 4335.269043 184.132782 4093.040771 187.086502 139163.25 188.070557 4148281.25 205.097092 1455799.75 214.143738 6838.943848 225.755737 5657.610352 229.214355 3804.231934 259.202484 3523.92749 267.185699 18776.667969 268.16983 14896.264648 277.218079 4474.650391 285.196014 335760.65625 295.180603 14826.407227 295.226196 8479.451172 313.190887 50865.371094 314.174591 10054.175781 331.16214 4904.348633 331.201355 58391.222656 331.340302 25590.417969 END IONS BEGIN IONS TITLE=CCMSLIB00016340396 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C10:2 (delta mass:150.1039) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H25NO4/c1-2-3-4-5-6-7-8-9-18(22)20-17(19(23)24)14-15-10-12-16(21)13-11-15/h6-13,17,21H,2-5,14H2,1H3,(H,20,22)(H,23,24) INCHIAUX=FSZWKJHWQZQSCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340396 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340396 SCANS=1991 54.687523 1243.195435 55.054802 15564.807617 56.049961 3205.924561 57.033993 22541.845703 57.070385 6332.251465 60.044655 2055.165039 65.036049 1754.589355 65.038704 8290.430664 67.054581 437542.0 67.521347 1633.023315 69.033821 7330.580078 69.070175 26983.482422 71.0494 3274.074951 71.31971 1354.721313 74.096611 5738.522461 77.038727 2205.938721 79.054443 26781.472656 81.033714 6571.919922 81.070053 314688.5 83.049286 34208.546875 83.085724 6133.030273 84.044594 20469.757812 85.971291 1985.135864 86.060104 2660.213135 88.039474 1665.497192 91.054237 84897.835938 93.069908 50192.476562 95.04911 25797.988281 95.085533 11586.564453 97.007538 1575.174561 97.064857 3419.185059 98.059891 4997.709473 105.069923 56020.863281 107.049118 143766.75 107.085571 40655.613281 109.064911 11301.30957 109.101151 38513.789062 110.059944 9497.450195 118.065262 2267.116455 119.049194 109833.820312 121.064789 24196.013672 121.101715 3084.710693 123.044006 137670.109375 123.080513 4328.964355 123.107864 3485.683838 123.116806 73290.015625 126.1278 19676.953125 130.04985 3000.072266 131.085236 4278.066406 133.064835 30554.402344 133.101181 144558.0625 134.060638 2911.845215 136.075729 1683272.125 137.059662 4768.193359 145.064819 9332.868164 147.044098 108868.492188 147.079697 9484.511719 149.095947 1853.738525 151.111816 69698.382812 157.064835 46489.296875 159.080475 3333.498291 160.075165 1702.404297 161.059753 2580.287354 162.041199 3661.432861 162.054993 94511.90625 165.054703 985271.3125 166.122589 18799.078125 171.080414 16880.615234 174.092224 2539.940186 178.085907 5444.073242 180.13826 88995.882812 182.081238 1193057.625 183.080368 3893.55127 185.059769 3892.003174 185.096085 4783.038086 190.051102 3118.178467 190.086273 38352.292969 192.138153 6773.016602 199.075317 5548.495117 201.127747 4628.12207 202.086243 28410.931641 203.143478 7371.566895 204.101761 3883.377441 208.060364 23186.677734 213.091354 3105.503418 216.102768 3677.738525 225.127869 8574.207031 226.110504 2611.449951 227.143158 43110.679688 228.046387 2003.81897 241.158997 5258.956543 244.122253 10473.051758 248.128448 6923.666504 251.143372 2357.603271 262.133911 3907.780518 268.162384 2356.314941 269.153534 10412.473633 286.180237 562987.6875 288.131073 3859.232422 290.175415 8662.545898 306.141205 2485.36084 314.176453 4816.325195 332.036621 2963.914062 332.185669 121198.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016340397 PEPMASS=332.223 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C11:1 (delta mass:166.137) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-12-15-19(22)21-18(20(23)24)16-17-13-10-9-11-14-17/h9-15,18H,2-8,16H2,1H3,(H,21,22)(H,23,24) INCHIAUX=YTFBDLBXQXPACW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340397 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340397 SCANS=1992 79.055138 43087.316406 81.070831 146186.640625 83.086487 308601.46875 85.065781 10596.325195 85.102066 15308.31543 90.844757 9596.069336 91.055069 45051.863281 93.070786 164842.84375 95.050148 10293.303711 95.086479 79146.6875 97.065651 57039.867188 97.10202 67813.632812 98.485672 6196.149902 103.054947 65142.433594 105.070618 27028.220703 107.049812 8657.514648 107.086418 138892.203125 109.102112 59872.519531 111.081177 65470.011719 120.081535 3274894.75 121.101753 74092.007812 123.117966 17708.888672 131.04985 69777.929688 133.101486 14305.701172 134.09697 30098.009766 134.576752 7273.047363 135.117676 15136.364258 139.112274 7462.445801 146.060867 66641.59375 147.117233 14906.460938 149.060349 73237.195312 149.096252 8393.700195 149.133148 233732.03125 153.128693 6945.46582 162.798248 7535.681152 163.149002 13023.537109 166.087006 2423615.25 167.143875 30602.519531 177.163925 8387.836914 187.124405 11016.324219 188.126389 34650.871094 192.067841 10174.130859 243.211487 19996.876953 261.223236 35132.625 279.23233 21506.689453 286.217621 103901.703125 294.874542 7377.050293 314.195984 19726.583984 332.223541 241614.375 332.296143 12622.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016340398 PEPMASS=332.225 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C17H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14-22-2/h15H,3-14H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=PFSGUIFKRGNSHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340398 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340398 SCANS=1993 95.084534 148.0 104.053169 731.0 120.080017 145.0 133.031418 964.0 135.028091 115.0 149.05983 105.0 150.05864 1002.0 151.065659 97.0 238.220474 112.0 284.222412 518.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340399 PEPMASS=332.226 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C12:0 (delta mass:182.1674) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C17H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14-22-2/h15H,3-14H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=PFSGUIFKRGNSHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340399 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340399 SCANS=1994 55.054779 5415.318359 56.050068 140439.984375 56.832001 1507.519653 57.07045 49831.761719 57.697987 1563.908936 61.011147 34110.488281 61.014038 2538.980957 67.054718 9900.504883 69.070183 2343.365967 71.085945 36362.988281 74.060402 6105.141602 74.105644 1481.417358 81.070236 12308.706055 83.085762 12478.623047 83.60817 1856.020386 85.02832 1661.381348 85.10144 24011.193359 87.026459 4281.74707 93.810516 2030.247925 95.085701 35634.683594 96.497765 1903.894043 97.101143 6787.123047 102.055222 31528.681641 104.053001 671332.3125 106.050156 3311.697998 108.078606 1742.174316 109.101448 25904.615234 123.117119 5126.556641 133.031982 299370.84375 150.058624 975378.125 165.164505 3008.195801 179.191284 2010.507812 183.174927 20483.320312 208.206696 4972.726562 219.136093 4205.176758 238.217133 20945.6875 284.222504 153663.890625 286.22113 10015.942383 314.213226 4417.762695 332.221252 89630.617188 332.259491 4427.646484 333.000732 2049.215332 END IONS BEGIN IONS TITLE=CCMSLIB00016340400 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C13:1 (delta mass:194.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C21H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-21(24)22-18-17-19-13-15-20(23)16-14-19/h11-16,23H,2-10,17-18H2,1H3,(H,22,24) INCHIAUX=PJEKUXSBGUSVGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340400 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340400 SCANS=1995 71.085861 5586.605957 79.054504 12736.84082 81.07016 24427.175781 83.085899 31004.695312 85.064926 4750.40625 86.060234 27898.677734 91.054428 40915.257812 91.184311 2530.230225 93.06469 5542.197754 93.070061 103208.976562 95.04921 30378.976562 95.085579 40636.589844 97.064896 12986.767578 97.101334 36662.6875 99.080292 2924.668945 100.075668 11213.995117 103.054268 39540.738281 107.085434 14246.824219 109.101151 12415.864258 111.080551 11074.962891 111.116867 15043.009766 114.092049 3521.908203 121.064949 1706561.875 121.100975 41871.847656 123.116974 2985.959229 125.096512 5094.82959 135.116928 29153.222656 138.091507 436554.90625 149.133224 3031.57373 151.099335 3054.690918 162.355469 3045.360352 164.071243 21075.861328 170.28801 2580.783691 177.164108 45671.058594 194.026886 4298.374512 195.174606 15997.854492 196.043045 3465.174805 206.118591 13895.276367 212.201797 18908.087891 220.133499 12836.678711 234.148529 11097.639648 315.062805 4224.433594 332.258575 746165.375 END IONS BEGIN IONS TITLE=CCMSLIB00016340401 PEPMASS=332.296 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C14:0 (delta mass:210.1995) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NCCc1ccccc1 INCHI=InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-15-18-22(24)23-20-19-21-16-13-12-14-17-21/h12-14,16-17H,2-11,15,18-20H2,1H3,(H,23,24) INCHIAUX=ANKKFXJHCGAFIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340401 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340401 SCANS=1996 51.023281 2757.208008 55.054554 9083.048828 57.070297 120365.34375 63.183445 2821.375977 67.054436 22982.960938 68.076424 17873.619141 69.070206 23693.023438 71.085732 83246.640625 79.054314 34862.613281 81.070076 29182.417969 83.085739 11305.985352 85.101326 37303.3125 88.075737 5426.691895 91.054504 6246.474121 93.070168 3516.333496 95.049416 6570.013672 95.0858 47845.320312 97.10144 9476.578125 102.091927 7223.48291 103.054581 18729.007812 105.07016 1593802.25 109.101425 22515.267578 111.117279 4818.785645 122.096634 908887.0 123.117256 11263.106445 132.08812 3456.622803 137.133087 5872.880859 143.709503 3048.422119 144.176346 2908.210205 146.097092 14237.15332 172.312347 2930.06958 197.320343 3068.545898 211.20755 6209.125488 228.232986 25452.591797 254.24884 3237.896973 332.296082 675095.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016340402 PEPMASS=334.202 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C10:1 (delta mass:152.1203) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H27NO4/c1-2-3-4-5-6-7-8-9-18(22)20-17(19(23)24)14-15-10-12-16(21)13-11-15/h8-13,17,21H,2-7,14H2,1H3,(H,20,22)(H,23,24) INCHIAUX=YMOGWMNRQWJDSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340402 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340402 SCANS=1997 50.781925 32624.789062 55.054722 244290.25 57.034012 201778.484375 57.070454 81569.945312 65.039062 43761.308594 67.054665 1203892.375 69.070282 1354525.0 71.049461 139765.875 71.51638 32358.267578 77.039131 62665.847656 79.054512 828256.625 81.070091 454640.09375 83.049149 48967.417969 83.085686 338990.1875 84.04464 62030.195312 85.06517 99626.835938 91.054298 752713.25 91.868004 32274.884766 93.070053 1606312.375 95.049255 188307.859375 95.085617 248615.3125 97.059349 51620.464844 97.065002 562857.9375 105.536346 47455.5 107.049316 106321.554688 107.085617 1376512.5 109.10144 114237.875 111.080559 127038.484375 119.049332 1873302.625 120.081375 65269.488281 120.486275 30245.123047 121.064644 57144.675781 121.102608 38156.097656 122.984886 36665.429688 123.044151 2276898.25 124.970245 42356.171875 135.117004 2495074.25 136.075897 28712624.0 141.127274 299319.15625 147.044205 1781640.5 148.735123 39851.058594 153.127563 328101.34375 164.072281 40240.3125 165.054886 17386922.0 166.053818 54486.351562 169.122467 105667.773438 182.081436 20863112.0 228.049362 55963.554688 270.206696 60609.035156 288.196289 695313.1875 298.143768 234981.40625 316.154175 144583.046875 316.189941 56951.410156 334.201904 827939.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016340403 PEPMASS=334.204 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Taurine-C14:1 (delta mass:208.1822) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C16H31NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15-22(19,20)21/h12-13H,2-11,14-15H2,1H3,(H,17,18)(H,19,20,21) INCHIAUX=GOLJBJYKNMRRMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340403 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340403 SCANS=1998 69.070808 128.0 83.049355 89.0 83.085258 110.0 93.070091 91.0 97.10096 252.0 105.035667 98.0 107.086327 209.0 108.01133 181.0 109.098976 178.0 111.081314 149.0 111.117577 294.0 121.101273 128.0 123.121605 79.0 126.021118 1637.0 127.022682 125.0 128.015686 81.0 135.117691 167.0 139.111893 107.0 149.058075 557.0 149.134888 125.0 150.060471 98.0 166.051697 92.0 167.179794 132.0 173.136978 78.0 191.17746 211.0 208.064621 218.0 209.190689 364.0 334.203308 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340404 PEPMASS=334.205 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Taurine-C14:1 (delta mass:208.1827) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C16H31NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15-22(19,20)21/h12-13H,2-11,14-15H2,1H3,(H,17,18)(H,19,20,21) INCHIAUX=GOLJBJYKNMRRMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340404 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340404 SCANS=1999 95.087143 111.0 107.091789 87.0 108.0112 270.0 109.099602 169.0 121.103455 226.0 126.021492 1504.0 128.019852 85.0 135.115646 176.0 149.133713 121.0 191.178391 88.0 209.191879 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340405 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C13:0 (delta mass:196.1823) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C21H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-21(24)22-18-17-19-13-15-20(23)16-14-19/h13-16,23H,2-12,17-18H2,1H3,(H,22,24) INCHIAUX=WITCWWCXDVTRPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340405 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340405 SCANS=2000 55.054855 1896.459229 57.070419 9061.672852 67.054749 5338.369629 69.070312 6692.108398 71.085983 6434.005859 81.070206 8185.53418 83.085785 6033.279785 85.101326 1465.569946 91.054192 1906.237671 91.881371 1143.44751 93.070038 6122.609375 95.085701 9354.883789 97.10128 2615.907959 105.069756 1710.624756 109.101433 7686.393066 112.549965 1232.268921 121.064857 207072.796875 121.101685 2193.674561 122.06823 7102.546875 123.081024 1153.503784 123.117264 5468.884766 125.224945 1022.436401 135.116913 2362.82251 138.091415 80775.078125 139.095001 2246.803467 141.902679 1254.729248 145.101379 1167.268555 148.792114 1160.327393 149.132797 1265.926147 178.12265 1216.522949 184.092819 1155.969116 209.136063 1069.286011 214.21579 1505.078003 280.667603 1324.571289 291.22937 1260.134521 316.228058 1249.54126 333.201233 1285.698364 333.252808 1362.825806 333.334747 4876.171875 334.239075 4150.617676 334.273865 54029.742188 335.219452 7560.684082 335.274536 5602.987793 END IONS BEGIN IONS TITLE=CCMSLIB00016340406 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C10:0 (delta mass:154.1359) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-2-3-4-5-6-7-8-9-18(22)20-17(19(23)24)14-15-10-12-16(21)13-11-15/h10-13,17,21H,2-9,14H2,1H3,(H,20,22)(H,23,24) INCHIAUX=DJPVXOYGQKTRPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340406 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340406 SCANS=2001 55.054825 40150.714844 57.070423 779465.4375 63.257214 11350.973633 64.928276 10849.591797 65.039101 29359.0625 67.054665 184255.0 69.070244 82150.375 71.085884 1269996.875 73.243126 10862.600586 74.096825 15284.297852 76.046982 13197.060547 77.039078 20057.554688 81.070107 539473.9375 83.085915 35088.292969 84.228767 13814.292969 85.065056 21975.513672 85.101364 691560.875 90.304413 14421.998047 91.054306 436184.0625 91.869431 15940.325195 93.070251 27663.408203 95.049301 62310.273438 95.085625 654760.9375 102.054901 21857.876953 103.054344 28750.992188 107.049278 37025.496094 109.06498 27516.816406 114.110649 18705.103516 118.065247 15454.143555 119.049286 1362009.375 120.080849 99273.476562 121.065102 53431.742188 123.044106 1560000.375 123.115944 16712.060547 124.112099 21668.796875 124.969971 17532.128906 130.049988 34942.871094 136.075851 17195738.0 137.059509 17902.412109 137.132706 83669.515625 147.044174 1256519.75 148.736282 17676.357422 155.143219 370984.1875 165.05484 10061448.0 166.086136 75014.765625 182.08139 10600633.0 228.046677 15730.723633 235.543793 13837.414062 290.212067 193365.109375 318.207367 26741.158203 336.222748 641092.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340407 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C14:3 (delta mass:204.1512) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C20H33NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21-18(20(23)24)16-17(2)3/h10-15,17-18H,4-9,16H2,1-3H3,(H,21,22)(H,23,24) INCHIAUX=UEBLBOUGVIMDPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340407 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340407 SCANS=2002 55.018341 3214.048828 55.054764 3891.858398 56.96534 5603.936035 57.034065 2535.145264 57.070328 6372.68457 67.054642 24415.46875 69.070221 12729.064453 71.049469 5282.275879 71.085907 17422.033203 72.081032 1639.253296 73.02536 1249.28418 74.023941 2417.977295 75.446785 1221.667603 76.039459 1954.166016 79.050156 2495.114258 79.054482 33658.472656 81.070076 24488.800781 83.049484 7917.976074 83.085869 4849.799316 85.064949 6024.850098 85.101143 3001.16333 86.060257 1700.423584 86.096573 298545.90625 89.059845 2112.751465 91.054268 16949.455078 91.249001 1284.605835 93.069946 58222.121094 95.049034 7014.281738 95.08564 27861.517578 97.064697 4749.429688 97.101372 2671.367188 99.080444 14261.043945 105.069794 14415.105469 107.048996 1556.200684 107.085518 37165.925781 109.065071 3317.084473 109.101173 15507.918945 117.070145 15984.083984 119.08567 13810.848633 121.064804 2704.665771 121.101257 63279.992188 123.080284 5484.009277 123.116974 4366.562012 125.096169 1896.929077 130.085968 1975.076782 131.085526 28686.828125 132.10199 225194.453125 133.101273 13394.650391 135.071243 1906.074585 135.080627 24793.101562 135.116837 15400.208984 136.075882 11012.254883 137.095978 8848.075195 140.106857 5061.627441 141.128067 1523.868042 145.101074 22902.873047 147.117111 14023.957031 149.096176 26935.667969 149.132339 3205.229248 151.095444 1316.349854 153.091339 3599.994873 159.117004 10361.682617 161.132675 20297.285156 163.112061 4649.928711 163.148209 35646.183594 165.05452 3703.34375 165.127975 2622.997803 166.131516 1760.877808 172.703995 1348.529419 175.063919 1662.965576 175.148773 2310.38916 177.126953 2406.097412 177.149841 1306.073608 177.163727 31125.408203 179.142563 2552.093994 180.146942 2815.014648 182.081161 5304.983398 185.132065 1492.219238 187.1483 64127.726562 189.079346 4014.833252 190.084091 2796.244629 198.112305 2259.748047 203.1436 1716.561523 205.158875 139917.09375 208.093216 1797.290527 227.095993 1950.243774 228.099136 2291.165039 234.161896 1343.231323 234.18541 6410.163574 239.094742 1705.122803 240.098587 4012.521973 241.110062 1380.095093 243.211945 1643.980957 244.417953 1388.355347 245.107239 1562.061157 246.107986 1929.947021 258.110901 1913.830078 261.220764 3231.704102 279.232483 7873.376953 280.198761 3473.584961 290.132843 2577.510742 290.247925 67241.25 308.197845 1666.31189 316.217072 5014.940918 318.245209 4372.294922 335.189636 17202.984375 336.193054 139420.59375 336.255554 62666.644531 353.200256 24707.978516 354.203674 178484.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016340408 PEPMASS=336.301 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C15:0 (delta mass:224.2139) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C20H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)22-16-15-19-17-21-18-23-19/h17-18H,2-16H2,1H3,(H,21,23)(H,22,24) INCHIAUX=FZPKILBPYKZSPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340408 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340408 SCANS=2003 54.676765 1350.030396 55.269672 1420.596924 57.070328 3769.958496 68.049751 10215.31543 69.07 1983.12439 71.085663 2180.223877 74.574135 1244.880493 83.060287 12383.003906 85.839951 1509.450073 85.859627 1445.965576 89.95829 2002.120605 95.060326 688235.0625 112.086845 527779.3125 223.693436 1315.271851 243.200851 1873.991089 318.290253 28000.283203 336.223572 41099.355469 336.300629 552545.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016340409 PEPMASS=338.244 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C12:0 (delta mass:182.1669) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C18H31N3O3/c1-2-3-4-5-6-7-8-9-10-11-17(22)21-16(18(23)24)12-15-13-19-14-20-15/h13-14,16H,2-12H2,1H3,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=IGMAHSCLECVIDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340409 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340409 SCANS=2004 50.29369 1817.127319 52.574509 1948.778198 52.929489 2096.910645 54.034386 2652.488281 55.054691 17335.083984 56.049824 12153.277344 57.067528 4434.609375 57.070347 77744.078125 57.073151 4881.840332 60.044743 7605.776367 62.057697 1884.916382 62.060425 11237.595703 62.230373 2034.527344 63.130699 3273.196045 67.054535 36527.355469 68.049782 7298.460449 68.057762 3441.763916 69.070221 20316.541016 69.892624 1916.842529 70.065529 3339.713379 70.073257 2416.803711 71.085732 54248.765625 72.081085 3696.253662 73.224373 2247.068115 74.522827 1871.616821 76.039513 18395.919922 77.511841 2355.352295 79.054428 9531.227539 81.044853 8133.559082 81.069977 45850.089844 81.771378 4844.713379 82.052437 12861.071289 82.065262 2924.197266 82.073326 6650.224121 83.060417 105275.1875 83.085678 24928.568359 84.080788 3631.260742 84.089325 2456.167236 85.101303 38048.671875 86.060127 2994.725342 91.054222 7927.564453 93.04464 90079.40625 93.069717 17690.947266 94.064972 7001.424805 94.073624 3098.128906 95.06031 270448.96875 95.085487 75341.554688 96.080666 4429.675293 96.08905 5223.63623 97.065231 2783.339844 97.101242 17542.798828 105.069351 11172.40625 106.049271 3558.846924 107.085251 14465.62793 108.080948 2150.059082 108.088417 3157.570068 109.101151 42348.695312 110.07119 7083992.0 111.055214 7380.286133 111.116829 3126.813965 112.086891 40718.371094 116.071915 2516.801025 117.070274 3330.147217 119.085518 10072.529297 120.088745 3729.444336 121.10112 19199.261719 122.104553 2676.562012 123.116531 13453.963867 131.085602 8876.517578 133.100906 9354.503906 135.116821 11747.556641 136.119858 4365.719238 137.095291 4252.202148 137.132355 3321.213867 138.066208 36538.707031 139.049957 8432.152344 145.101166 4750.93457 147.116287 8392.650391 148.121216 2843.170898 149.132553 7228.271973 156.076675 4692205.0 159.115707 4092.697754 161.131378 5143.8125 175.147354 3123.332764 183.174576 6880.654785 212.798264 2443.269287 218.077545 2581.976318 245.226944 2535.743896 260.237427 41746.046875 262.919006 2247.377686 263.238464 3355.787598 276.243805 13022.110352 278.247314 26985.982422 292.238007 298468.53125 302.248505 3071.771973 320.231812 99615.460938 338.243256 1033999.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016340410 PEPMASS=338.245 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C12:0 (delta mass:182.1683) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C18H31N3O3/c1-2-3-4-5-6-7-8-9-10-11-17(22)21-16(18(23)24)12-15-13-19-14-20-15/h13-14,16H,2-12H2,1H3,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=IGMAHSCLECVIDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340410 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340410 SCANS=2005 110.070572 575.0 131.001099 170.0 149.013519 456.0 151.00708 193.0 156.077179 367.0 167.021378 302.0 169.020462 126.0 174.989517 141.0 187.028946 86.0 193.003204 169.0 195.016891 106.0 338.249268 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340411 PEPMASS=338.267 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C15:2 (delta mass:220.1809) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC=CC=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C20H35NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21-19(17(2)3)20(23)24/h13-17,19H,4-12H2,1-3H3,(H,21,22)(H,23,24) INCHIAUX=DMDQRUWDBJZUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340411 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340411 SCANS=2006 55.054619 50321.703125 55.057346 1329.600464 56.964756 1260.694458 57.070137 10087.549805 58.065231 2641.157227 60.044582 6131.116211 61.279617 1092.417725 62.85268 1114.442871 65.611221 1065.630249 67.054161 35656.882812 69.033325 1144.617188 69.069794 21056.710938 71.049156 2632.225586 71.085526 5059.594727 72.081024 700181.8125 74.06028 7382.062988 74.096565 2410.248779 75.02108 1048.855103 79.054184 10393.433594 81.070061 73435.953125 83.084877 13815.829102 84.080879 7500.178223 85.064255 4549.398926 88.039337 14041.960938 90.054955 14267.637695 90.75531 1144.389893 91.053642 12390.745117 93.069489 20876.226562 95.085167 76250.710938 97.064537 8922.992188 97.100807 2372.183105 98.975357 5210.387695 99.080048 6865.773926 101.023132 1316.531372 102.054771 4770.873047 102.090958 6761.199219 105.069077 14286.868164 106.049759 1206.34375 107.084961 21685.458984 109.063843 1434.37146 109.100563 49740.0 111.080345 5714.584473 111.117004 1378.322144 113.09623 1247.756226 114.566177 1563.357666 116.985977 2367.81543 118.085785 445007.78125 118.218636 1126.223633 119.085182 12826.868164 120.065216 4389.70166 121.092537 1396.410767 121.101288 33020.320312 123.079559 1996.674316 123.115837 30179.976562 125.096062 2765.815918 126.090668 1439.294556 131.061096 2775.702148 133.101074 20724.955078 135.116287 12277.709961 137.095505 1449.593506 137.132034 17860.34375 143.094254 2682.360596 145.040756 58639.929688 147.115891 21143.025391 149.13208 6364.089844 151.112259 2415.030518 158.996902 2644.616699 161.132828 5246.914062 165.126587 1639.079834 175.147232 1975.351685 202.105774 6519.248535 203.17836 30671.251953 208.120911 1332.928711 214.143707 1404.819092 217.001877 1857.991821 221.187775 13008.990234 222.186935 2193.924805 236.199127 2405.287354 259.011475 2795.187744 292.054077 12377.984375 292.262299 42469.621094 310.27356 9886.050781 320.04718 2136.349121 320.259094 2647.573242 338.060089 1761.92749 338.142639 2144.831299 338.23111 2191.21875 338.265778 41923.378906 338.307831 1749.047729 339.100647 2226.733154 END IONS BEGIN IONS TITLE=CCMSLIB00016340412 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C17:2 (delta mass:248.2135) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC=CC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C20H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18(2)20(23)24/h14-18H,3-13H2,1-2H3,(H,21,22)(H,23,24)/t18-/m0/s1 INCHIAUX=WQAMEXOVQXSOIK-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340412 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340412 SCANS=2007 53.038868 1582.702271 55.054749 53688.859375 57.070225 13088.536133 67.054779 82458.195312 69.07048 101451.867188 69.074303 1570.046509 71.049889 1902.880737 71.085686 3689.703369 75.645164 1689.825317 79.054405 38624.464844 81.070251 127164.328125 83.049286 3084.709961 83.085899 51653.402344 83.090935 1964.404053 85.065186 3590.210205 85.101662 3018.437744 90.055161 970437.6875 91.054054 25984.275391 93.069756 64154.328125 95.085442 170743.46875 95.090668 3035.205811 96.836548 1659.591431 97.064812 36438.121094 97.101158 30237.115234 102.091187 2142.42749 105.069725 23513.847656 107.085205 46650.390625 109.100853 122095.359375 109.109482 1787.870361 111.080597 9914.009766 111.117249 10399.694336 112.075554 2404.048584 119.085571 29394.447266 121.101746 44985.707031 123.117561 30901.908203 125.096344 2875.414307 126.090958 1947.369385 128.106476 2154.980469 133.10144 37356.78125 135.116821 40212.558594 137.13237 3702.305176 147.116592 25638.1875 149.132416 36144.910156 151.110825 2089.276123 151.149597 3757.065674 159.115219 1868.478027 161.133286 36330.449219 163.14827 6516.320312 165.126953 2289.539062 165.163193 7141.149902 175.147781 41118.75 189.163528 1974.21582 202.106232 3305.687012 231.211243 29221.369141 249.220215 25917.896484 254.212555 2955.498291 259.685516 1902.108521 273.100159 2103.114502 292.264313 20896.855469 297.173126 3536.354248 315.183655 2765.160645 338.161072 3430.217041 338.267578 155612.140625 338.338104 6435.787109 END IONS BEGIN IONS TITLE=CCMSLIB00016340413 PEPMASS=339.251 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C12:2 (delta mass:178.1434) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C22H30N2O/c1-2-3-4-5-6-7-8-9-10-15-22(25)23-17-16-19-18-24-21-14-12-11-13-20(19)21/h8-15,18,24H,2-7,16-17H2,1H3,(H,23,25) INCHIAUX=HHCSWEGJRHRRAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340413 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340413 SCANS=2008 51.047615 836.546814 52.459972 855.586853 69.443314 980.118042 70.221474 1124.375 96.635635 1110.117188 128.268402 1297.390015 137.059586 5221.276367 144.080719 35516.78125 161.10704 2372.536377 242.710251 1153.958008 339.250458 38124.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016340414 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C12:4 (delta mass:174.1065) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC=CC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C21H25NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h4-16,19H,2-3,17H2,1H3,(H,22,23)(H,24,25) INCHIAUX=SKXHADNRKAVZGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340414 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340414 SCANS=2009 51.764881 798.156555 56.050148 977.337524 58.570309 1167.438232 60.044579 960.062622 69.070343 2114.627441 69.293335 1046.915527 70.029015 6494.378906 74.060318 9492.660156 84.080872 37830.503906 85.039566 1135.10022 85.084229 1692.46167 86.096535 40032.285156 87.055321 24539.767578 87.099777 1879.921631 88.039375 12792.338867 96.75103 1130.10083 96.967827 1123.919556 101.107025 1669.968872 110.023689 1802.901489 113.070938 1539.075928 113.107315 2447.617188 120.08075 144149.359375 121.084213 13229.563477 124.075294 1375.411133 129.102066 27320.789062 131.048172 1463.994141 131.081741 4719.350098 138.091385 1941.912598 141.10199 12618.369141 150.064026 1189.184082 155.117859 7192.733398 159.077026 6487.149902 164.070923 1993.259766 166.086212 66380.710938 167.090088 4890.952148 168.113083 2036.717651 169.096985 1449.211182 183.112839 7851.374512 185.128403 1413.260254 186.123062 1492.456543 193.317978 1205.278564 200.139252 24629.550781 211.900681 1330.981934 216.94603 1171.042603 219.128891 2600.669922 223.612457 1256.855591 249.123032 1539.376831 252.170761 2848.288086 277.154877 4566.933594 279.157715 4556.333496 280.165009 6013.647949 294.181274 1822.300903 302.162048 1724.149048 306.140137 1600.526123 309.036896 1375.07605 313.455566 1341.048096 322.176086 5023.95752 323.16568 9168.618164 323.667572 2767.312256 334.680573 1391.387573 337.18869 1608.603394 379.19632 1755.967773 452.250671 9668.237305 453.25116 1878.130249 617.982483 1298.853882 END IONS BEGIN IONS TITLE=CCMSLIB00016340415 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C12:4 (delta mass:174.1066) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC=CC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C21H25NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h4-16,19H,2-3,17H2,1H3,(H,22,23)(H,24,25) INCHIAUX=SKXHADNRKAVZGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340415 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340415 SCANS=2010 56.097801 953.278259 57.239971 853.00592 68.036217 949.720398 75.056099 1154.597534 86.096191 1548.590332 88.365425 923.199585 90.769707 1226.758179 120.080872 4367.033203 134.540207 1160.705811 164.070328 2192.462402 166.086258 1360.677979 342.889069 1241.124878 352.230713 1411.716553 358.388885 1177.070435 END IONS BEGIN IONS TITLE=CCMSLIB00016340416 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C12:4 (delta mass:174.1069) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC=CC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C21H25NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h4-16,19H,2-3,17H2,1H3,(H,22,23)(H,24,25) INCHIAUX=SKXHADNRKAVZGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340416 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340416 SCANS=2011 53.130699 906.392761 54.550526 894.314575 55.442207 1048.038696 55.693573 980.98584 58.822891 899.220764 83.254631 1029.167725 84.08091 1264.89917 86.096756 2138.363525 93.191261 1190.327881 120.080788 8912.026367 121.437843 1062.143555 150.005646 1285.714478 166.086624 2671.919678 225.497009 1094.184204 255.564499 1279.098755 330.964508 1253.070435 535.870361 1293.601196 680.178223 1282.50769 685.473267 1228.176514 END IONS BEGIN IONS TITLE=CCMSLIB00016340417 PEPMASS=340.212 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aminoadipic acid-C12:2 (delta mass:178.136) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC=CC(=O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C18H29NO5/c1-2-3-4-5-6-7-8-9-10-13-16(20)19-15(18(23)24)12-11-14-17(21)22/h8-10,13,15H,2-7,11-12,14H2,1H3,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=SKRANGOPSKGUDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340417 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340417 SCANS=2012 55.018414 3371.111328 55.054768 2212.779785 56.049999 2703.407227 57.070316 1554.917969 59.022789 1030.017456 59.806835 1037.475098 63.540871 1043.952515 65.343613 1176.50354 67.051216 2266.96167 67.054626 31336.542969 69.070244 5157.520508 70.065437 4167.762207 71.049377 4184.525391 72.081039 5377.243652 74.097015 1218.349365 79.054497 3953.425537 81.070053 25241.595703 83.085655 3773.11792 84.044655 2234.048828 85.064827 1530.943481 91.05426 5871.290527 91.867477 1787.989746 93.070091 5478.130859 95.049332 2717.126953 95.085571 49370.121094 97.064857 3376.463867 97.100983 2867.951172 97.182678 1155.415405 98.060104 137164.1875 105.070183 6570.5625 107.085838 3801.557129 109.064728 1750.566284 109.101257 19087.599609 116.070663 86219.6875 119.085625 10174.852539 121.101105 4709.283203 123.080193 1893.666138 130.049973 3680.409668 133.101166 8939.823242 134.044327 2361.54248 135.117264 3391.447266 144.065643 309184.40625 148.060898 2529.030518 151.148193 3243.545166 161.132629 23015.941406 162.076248 126071.453125 175.147614 1559.927368 179.143066 35642.921875 181.612274 1485.468262 234.18544 8581.320312 276.196136 26285.324219 290.18457 1713.567017 294.206848 55799.625 294.239471 2083.367432 322.072693 3387.645264 322.20166 13746.333008 322.23703 1968.328247 340.157227 1411.343872 340.166534 1599.868164 340.212402 25236.478516 END IONS BEGIN IONS TITLE=CCMSLIB00016340418 PEPMASS=340.283 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C17:1 (delta mass:250.2279) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C20H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18(2)20(23)24/h16-18H,3-15H2,1-2H3,(H,21,22)(H,23,24)/t18-/m0/s1 INCHIAUX=AJCCSRJQBLCDBZ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340418 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340418 SCANS=2013 50.21637 968.440002 54.201012 949.438721 55.018234 5414.430176 55.054649 33534.089844 56.049744 15000.244141 56.686028 1140.571533 57.033741 2622.090576 57.070045 10681.126953 57.531326 1237.945435 58.065235 4314.717285 58.408375 991.586731 60.044582 85135.0 62.060535 1173.184204 63.147232 859.321899 67.054146 42330.75 68.384537 938.014465 69.069832 58101.308594 69.073067 1241.476074 71.085533 2026.202271 71.637894 1128.429443 72.081055 68078.375 73.065063 1571.237671 74.060295 84995.492188 74.064514 2011.220581 79.05407 18593.486328 79.057533 993.817017 81.070068 72317.304688 83.04982 1622.956543 83.080704 2290.031738 83.085022 35694.429688 83.499611 1124.007324 85.064262 1718.771118 88.039391 30832.994141 90.054932 288141.0625 91.053833 13005.637695 93.069565 24166.253906 95.08519 87642.773438 96.93222 1184.942871 97.064484 9616.581055 97.100739 22280.435547 99.080055 1270.389282 102.054749 38539.28125 104.051163 1170.129395 105.069336 8511.056641 106.049751 199780.09375 107.084824 19367.369141 109.100548 36888.796875 111.080353 4789.787598 111.117218 8122.169922 112.469116 1130.772217 118.085823 45886.386719 119.085251 13064.625 120.065224 5401.578125 121.101212 28760.314453 123.080864 1423.54834 123.11599 15276.022461 124.11187 2517.857666 125.131912 1900.5625 133.101288 13913.706055 134.048691 1287.91626 135.116562 21381.408203 136.050919 1540.346558 137.132065 6973.258789 145.041138 2042.839111 147.115723 11076.105469 149.132095 7809.407227 149.445251 1192.400757 151.147507 2870.419922 161.132767 13972.895508 163.108398 1607.376953 163.147934 4448.0 175.147247 1576.802124 179.143326 1488.769775 197.096344 2057.942383 202.108521 4595.328125 203.178513 1366.853149 210.120209 1464.803101 217.196075 5626.405762 221.188217 5710.785645 235.203766 6660.757812 249.223404 1332.726196 251.235825 6100.552246 252.784042 1280.746338 294.244781 1791.845581 294.273499 3474.581055 298.156494 1271.321777 322.236176 6305.401367 322.274567 5695.263672 340.1698 12271.667969 340.246704 26957.466797 340.28241 21110.28125 359.344299 1276.047363 END IONS BEGIN IONS TITLE=CCMSLIB00016340419 PEPMASS=340.284 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C18:1 (delta mass:264.245) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NCC(=O)O INCHI=InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h16-17H,2-15,18H2,1H3,(H,21,22)(H,23,24) INCHIAUX=VYIDDDRPBQZWLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340419 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340419 SCANS=2014 55.018265 2709.331055 55.022083 2897.530762 55.054676 122450.625 55.193394 2709.849365 57.033897 16029.125 57.070297 107880.8125 57.469898 2531.797363 67.054512 201323.0 69.070122 315101.71875 70.073204 3765.133545 71.0494 18257.511719 71.085747 73106.523438 71.503304 2631.932373 73.028496 6100.015137 76.039459 3176382.25 77.042755 20002.001953 79.054329 71700.632812 81.069954 360469.4375 82.073174 11202.074219 83.049118 11258.229492 83.085579 359020.46875 84.04435 2920.068115 84.088829 6751.657227 85.064789 22605.154297 85.101234 33930.835938 86.096542 12525.667969 89.059685 23747.664062 91.054077 14165.932617 92.911819 2935.350342 93.064163 4869.158203 93.069824 141927.265625 93.075645 5340.487793 94.073067 3309.593994 95.048569 3769.605225 95.085442 442057.0625 96.088745 16487.603516 97.064728 64716.644531 97.101112 251037.125 98.104141 4169.561523 98.975052 11895.615234 99.043945 2747.778809 99.080284 21397.240234 105.070007 3996.320801 107.085487 134911.53125 108.088989 4045.224365 109.101105 241291.875 110.104195 7411.568359 111.080475 48579.460938 111.116753 96916.703125 112.075562 22771.453125 113.095947 12184.400391 116.985558 3659.83374 121.06559 3073.05957 121.101105 367944.84375 122.104416 7215.634766 123.116714 79525.71875 124.120071 3603.731934 125.095978 21587.443359 125.132294 17998.941406 127.111511 5002.687012 133.085922 6511.417969 135.116669 334724.46875 136.120117 6799.293457 137.132111 36902.75 139.111481 21127.513672 139.148712 2836.000244 143.1427 5463.154297 147.116211 3507.503174 149.120956 6268.234375 149.132446 141060.734375 151.112701 2658.379883 151.148117 54167.777344 153.127106 5907.442871 155.142258 4623.838867 155.716583 3598.637939 160.456741 2797.813232 162.583099 3198.827148 163.148026 53599.429688 165.163635 49166.46875 167.143768 3344.196533 169.158417 3615.650635 177.163391 22414.880859 179.178909 4739.674805 181.157776 3304.0625 191.179214 23416.90625 205.194473 11472.75293 218.140518 3269.352295 221.189743 4850.203613 247.241714 197608.78125 248.245636 10569.378906 256.224457 3764.248535 265.252045 227535.015625 266.254456 12848.231445 282.278168 5575.35498 294.278473 47234.476562 322.273499 16996.984375 339.193878 35984.160156 339.249634 4496.105469 339.28891 14662.061523 339.334656 5887.616211 340.195404 32212.910156 340.284546 250226.515625 341.207947 42411.28125 341.287964 19980.927734 END IONS BEGIN IONS TITLE=CCMSLIB00016340421 PEPMASS=340.285 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C18:1 (delta mass:264.2455) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NCC(=O)O INCHI=InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h16-17H,2-15,18H2,1H3,(H,21,22)(H,23,24) INCHIAUX=VYIDDDRPBQZWLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340421 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340421 SCANS=2016 76.039986 222.0 79.054077 120.0 81.070175 134.0 83.085693 193.0 85.031174 81.0 93.070786 90.0 95.085037 422.0 97.065887 114.0 97.101303 177.0 107.085762 307.0 109.100235 271.0 121.061424 142.0 121.100998 548.0 123.039993 225.0 123.079285 208.0 123.117012 100.0 135.116776 337.0 137.057556 106.0 137.099213 115.0 149.130859 219.0 151.072296 77.0 151.149216 125.0 157.018707 80.0 161.093338 85.0 181.087021 78.0 183.059006 167.0 193.081482 108.0 207.20993 94.0 209.079636 704.0 223.090408 84.0 235.127625 125.0 247.241135 102.0 251.098602 97.0 255.118179 92.0 265.256775 145.0 283.110229 96.0 309.132751 92.0 339.103119 83.0 341.156769 157.0 342.323883 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340422 PEPMASS=340.285 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C14:1 (delta mass:208.1833) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C20H37NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21-18(20(23)24)16-17(2)3/h14-15,17-18H,4-13,16H2,1-3H3,(H,21,22)(H,23,24) INCHIAUX=BHXMHZPJIUYBGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340422 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340422 SCANS=2017 50.564209 9592.589844 53.694645 14003.688477 55.05481 96888.890625 56.97884 11066.914062 57.070473 36965.488281 60.197617 11741.550781 65.117126 12617.375 67.054695 177863.65625 69.066734 27157.248047 69.070305 363885.0625 71.085991 30418.765625 79.054443 59807.640625 81.070091 179305.109375 83.085823 222207.5 85.101463 14709.991211 86.096626 9529857.0 88.112068 18266.433594 91.609657 13868.837891 93.070084 120651.960938 95.085663 231601.578125 97.064873 44362.636719 97.101387 108353.632812 99.080559 24883.705078 107.085625 93853.648438 109.101318 267304.46875 111.080688 47933.335938 111.116959 47047.421875 113.09639 18036.154297 121.101341 311688.0 123.116753 72970.539062 125.096329 18355.007812 130.265442 13430.535156 132.102081 7123247.5 135.11705 233093.375 139.111771 31141.839844 149.132431 79401.359375 156.337097 15718.982422 191.179596 165816.484375 196.419724 14567.344727 209.189972 101171.648438 227.923904 27219.236328 294.279938 263300.03125 322.275177 27963.615234 340.225677 24080.820312 340.285309 358126.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016340423 PEPMASS=340.358 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C17:0 (delta mass:252.2456) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C22H45NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22(24)23-21-19-6-4-2/h3-21H2,1-2H3,(H,23,24) INCHIAUX=IDAZACOESCWIPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340423 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340423 SCANS=2018 54.290363 864.967651 57.070343 4674.967285 60.102699 857.708374 63.144447 1098.682007 69.070511 1136.108398 71.085815 5281.944336 73.381912 897.874023 74.060028 1204.287231 88.075783 6749.305664 88.112114 4528.400879 102.091293 4689.657715 102.412689 960.848633 140.230362 1031.488525 144.137772 1295.718506 158.153885 1871.747803 270.279266 43280.386719 340.357513 291895.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016340424 PEPMASS=341.244 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Asparagine-C14:1 (delta mass:208.1832) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC(=O)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C18H32N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)20-15(18(23)24)14-16(19)21/h12-13,15H,2-11,14H2,1H3,(H2,19,21)(H,20,22)(H,23,24) INCHIAUX=OMHGRPALFRHOHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340424 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340424 SCANS=2019 79.054489 118504.59375 81.070114 312199.0625 82.00032 11997.154297 83.085701 587524.5 85.064903 35414.515625 85.101273 34507.8125 86.060318 14370.769531 87.055443 4100333.75 88.039429 8246299.0 89.493286 12503.091797 90.055191 57858.292969 93.069969 244425.265625 95.085594 465528.90625 95.091728 23748.441406 97.064728 111516.914062 97.101219 305154.375 98.023613 99135.359375 99.007805 50728.042969 99.080597 77745.351562 101.095963 13077.666016 107.085487 192712.484375 109.101288 539383.9375 111.080467 103961.703125 111.116951 123074.617188 113.0961 40755.042969 115.050117 26904.470703 116.034279 499508.28125 121.101288 686711.9375 123.11702 139966.6875 125.096207 103096.867188 125.132812 40372.777344 127.111557 15997.086914 133.060837 8471006.0 135.116791 498033.90625 137.132675 18017.056641 139.111908 105812.007812 149.132538 195747.109375 153.127823 38500.105469 156.065506 18694.578125 161.094818 13715.379883 163.148148 20813.671875 166.086594 18945.822266 170.044678 14731.352539 170.081192 27234.763672 180.102341 13824.191406 184.096954 18401.572266 187.80365 16435.046875 189.162689 16053.704102 191.179504 564665.25 194.117706 12804.5 198.076096 19283.185547 209.190048 467756.875 212.09111 17868.380859 226.110245 25608.013672 226.216522 77631.195312 228.149323 15351.607422 235.206848 17135.498047 236.20137 107603.1875 240.123795 20643.921875 243.174881 17011.1875 250.216919 36152.214844 252.232071 31742.339844 254.139496 40043.976562 254.2117 31128.992188 258.447205 13780.212891 260.201416 22228.785156 261.184448 118160.4375 268.154144 23804.910156 275.425354 12952.601562 278.211639 377002.34375 279.195984 17831.550781 295.238861 15236.563477 296.222198 930780.4375 306.207611 27920.962891 323.236053 35299.140625 324.217102 1620817.0 341.242981 171021.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016340425 PEPMASS=341.256 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C11:1 (delta mass:166.1367) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C17H32N4O3/c1-2-3-4-5-6-7-8-9-12-15(22)21-14(16(23)24)11-10-13-20-17(18)19/h9,12,14H,2-8,10-11,13H2,1H3,(H,21,22)(H,23,24)(H4,18,19,20) INCHIAUX=OUOGCLHKTJVQDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340425 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340425 SCANS=2020 79.05455 5079.857422 79.427437 1044.415527 79.720177 1217.058594 81.07019 13118.277344 83.04953 10558.200195 83.085876 29190.451172 85.028603 1714.875488 85.064949 2706.89917 91.054398 2856.321777 93.070107 16273.75 95.049301 7577.683594 95.085693 12258.805664 96.080841 11483.017578 97.065048 6949.508301 97.076256 1446.307007 97.101234 11788.727539 99.044403 2250.303955 99.080589 1328.11499 101.059753 2076.162354 105.07 6786.651367 107.049545 4682.527832 107.085762 20887.380859 109.065117 10682.435547 109.101624 8611.275391 111.044052 1902.038086 111.080482 9099.736328 112.087357 19806.025391 113.059784 1954.756226 113.070946 4605.289062 114.102928 13198.464844 115.075371 1897.692871 115.086899 7584.539062 116.070938 13753.927734 117.07045 2120.359131 119.085541 10413.680664 121.064964 7063.541504 121.101463 7544.202148 123.044113 1955.758789 123.08075 7371.040039 123.116829 5859.755859 124.075668 1177.698364 125.060074 5484.641602 125.096375 6400.633301 127.075485 2215.954102 129.055298 1465.940796 129.07048 1875.115234 130.097931 11247.666992 131.050018 1181.065796 131.085815 7109.949219 133.065109 2533.265625 133.101791 9194.849609 135.080597 7401.48291 135.117111 4253.996094 137.060532 2143.254639 137.096481 5850.007324 139.075714 4710.060059 139.111984 1530.167969 140.081619 1570.281616 141.05484 4631.824219 143.086044 5911.885254 145.064651 1836.341064 145.101517 10040.738281 147.080551 7809.913086 147.116562 6203.10791 149.06044 1586.560425 149.09642 8434.181641 149.133011 7637.570312 151.064346 1290.44458 151.075912 6295.724609 151.112198 4879.656738 153.055161 2345.114502 153.091278 5095.447754 155.070358 1584.304688 155.105881 1282.602783 157.099716 2248.540527 157.109146 8235.507812 158.092865 107323.132812 159.06665 1240.747314 159.080048 6340.627441 159.117188 7863.135254 161.060516 1861.536255 161.096573 6370.97998 163.076035 4883.464355 163.112488 2105.055176 165.054855 2206.056885 165.091446 4815.392578 167.070755 2568.026367 167.10733 2106.294189 167.143433 87205.40625 169.087006 2173.800537 169.101654 4236.244141 171.080658 4959.953125 171.117126 8316.253906 173.096542 5593.619629 173.132965 5706.524902 175.076019 6406.51416 175.119751 124816.164062 177.055008 1355.577393 177.091217 6164.520508 177.127625 4882.778809 179.071335 2028.740112 179.107269 4625.362793 181.064362 1119.153564 181.085831 2779.480469 183.082062 1408.674927 183.10199 2178.619873 184.170105 1854.176147 185.096634 5825.458008 185.133057 6215.407227 187.075653 1562.164307 187.112488 4525.716309 187.149719 1623.969849 189.091248 9557.777344 189.12822 2570.489258 191.107147 5303.524414 193.086258 4552.877441 193.122894 2075.578613 195.101837 1607.186401 195.117691 2790.865234 199.075394 1771.205444 199.111694 4479.455078 199.148956 2156.089844 201.092575 1244.328247 201.128021 4552.861816 203.070892 1464.563843 203.107132 9401.667969 204.11142 1300.709229 205.086792 2175.348145 205.123169 5157.34668 207.102295 5223.522949 207.137894 1990.574097 209.117065 1928.221436 213.092056 4513.094238 213.128479 6666.263184 214.465591 1157.725952 215.14386 1856.577515 217.086533 2755.714355 217.122833 13142.363281 217.158447 2369.287598 218.127075 1417.540405 219.102219 1921.334473 219.138657 4586.756836 219.176331 1393.499023 221.081741 2581.025879 221.117661 7379.966309 224.107452 2069.213867 227.108704 2053.643799 227.144333 2432.244873 231.101349 8825.15332 231.138412 6751.287598 233.117401 1772.48584 233.154861 1564.328491 235.094452 1883.142578 235.132309 1868.217285 238.217133 2244.173096 241.122742 5319.670898 245.117859 7583.769531 245.154572 8795.881836 247.169693 2048.372559 249.112671 9050.121094 249.147751 8544.705078 259.090729 2123.785889 259.134033 5683.984863 259.170135 2601.095703 260.136688 1476.119141 260.174438 1517.018066 261.147919 1246.784668 263.126984 9526.994141 263.164978 4204.686035 263.21109 2049.472412 273.113892 5389.03125 273.149597 7103.513672 274.117157 1531.188599 277.106689 1487.286743 277.142944 3855.39624 277.180298 1421.378784 281.139984 1980.543945 281.190704 7947.229492 281.223633 11792.232422 282.206696 19011.193359 287.164734 2436.101562 288.131592 2402.624268 291.123138 7162.174805 291.159332 10229.759766 292.124023 2305.9375 305.140167 4434.977539 305.175018 8176.132812 305.208344 1871.893433 306.142212 7226.753906 306.177094 3540.324951 309.132935 2548.7854 323.148193 5221.527344 323.186432 9894.039062 323.2435 9355.061523 324.151459 9209.615234 324.192352 3302.395508 324.228729 43896.40625 334.927063 1436.697388 341.024567 7901.846191 341.25592 430951.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016340426 PEPMASS=341.281 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C13:1 (delta mass:194.1678) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C19H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-15-18(22)21-17(19(23)24)14-12-13-16-20/h11,15,17H,2-10,12-14,16,20H2,1H3,(H,21,22)(H,23,24) INCHIAUX=QUIMXJTUMLAVID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340426 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340426 SCANS=2021 54.146397 1031.493774 55.054874 7123.356934 56.050037 1486.893677 57.070484 5501.534668 67.054413 2116.868652 69.070305 16514.685547 71.08596 3886.571289 79.054253 1663.750732 81.069893 6546.037109 83.0858 13304.699219 84.081024 251575.109375 85.10144 3151.384277 86.096649 1686.369507 93.070114 3684.906982 95.085739 8316.180664 97.064713 2301.420654 97.101372 17864.005859 100.362 1128.844238 101.107559 8291.99707 107.085716 6092.587402 108.401497 1204.177734 109.101067 2617.246338 111.080513 1968.500366 111.091774 2329.80542 111.117065 7381.668945 112.076141 2914.561523 121.101135 6954.789551 127.087456 1616.283813 128.071426 2131.460938 129.102402 170069.796875 130.086441 112219.960938 135.116959 4684.300293 147.113007 57676.851562 155.081818 9475.851562 173.092499 4881.799316 177.163681 3422.080811 185.12883 1359.679565 192.076172 1507.00647 194.191269 1312.268188 195.174774 10300.696289 269.190887 2977.103027 278.248993 9611.584961 279.233582 1456.966919 305.26001 5656.15332 323.240204 2061.310303 323.271118 12277.571289 324.255157 5794.911133 326.899963 1259.515015 341.280762 114696.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016340427 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C16:0 (delta mass:238.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCCCCN INCHI=InChI=1S/C21H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(24)23-20-17-14-16-19-22/h2-20,22H2,1H3,(H,23,24) INCHIAUX=JILZTYBOOXIOKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340427 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340427 SCANS=2022 79.054489 6824.881836 81.069992 35906.757812 83.073151 2094.491211 83.08564 27021.138672 84.076103 3701.726074 84.080826 80940.984375 85.064903 1840.669067 85.07856 2210.378662 85.084167 20858.146484 85.088776 20234.933594 85.101257 27181.417969 85.976082 1420.53064 86.096451 1449414.375 87.099693 26516.234375 90.993919 1448.875732 91.911613 1720.54834 93.070084 1847.219727 94.041245 2027.185913 95.049438 3190.502197 95.08548 52216.414062 97.10128 16441.025391 98.096344 6057.627441 99.080643 1710.237061 99.099648 2686.141113 102.091217 1615.345947 103.054192 38130.652344 103.122902 134958.5 104.057388 24665.292969 105.069801 6119.174805 105.406418 1350.40564 107.085419 6139.993164 109.088951 1413.477417 109.101212 32514.816406 111.116837 2671.688965 112.075615 560781.1875 113.072952 9456.878906 113.078949 232635.0 114.091309 2225.713623 119.085533 1414.785767 119.606003 1466.429565 121.101028 7873.311035 123.104393 1592.698486 123.116783 19293.164062 123.360184 1528.5271 125.13237 3121.793945 131.049057 263739.78125 132.052368 187702.6875 133.064545 9509.223633 134.067947 6221.048828 134.096588 1967.099121 135.0345 2321.88623 135.043823 24668.851562 135.116745 6702.075195 136.047272 13783.09375 136.075363 10699.789062 137.082397 3195.847656 137.132492 9862.678711 138.091324 67977.804688 139.094711 40105.671875 140.1064 2944.322998 145.133087 2965.573242 149.13269 2181.337891 150.062225 1645.616089 150.091537 8638.342773 151.099655 12866.452148 151.147903 3009.828125 152.10437 3337.233398 153.109909 3036.452881 154.121902 3075.163574 155.125519 1972.144653 161.059662 169251.734375 161.132538 1664.314087 162.063019 145157.875 164.107025 46015.726562 165.110535 38440.328125 165.164169 1554.007446 168.175751 1857.49585 170.104172 2635.901611 173.060181 3006.504395 175.037949 2541.311035 176.042282 1995.056885 178.123108 11828.591797 179.130325 237347.625 180.133774 226447.78125 185.059662 2531.150879 186.062729 6549.243164 187.075272 11769.818359 188.078552 13739.759766 197.095963 6033.12207 198.099548 14003.375 200.07869 3405.447998 213.090637 6315.404297 214.094986 10450.635742 218.153915 8465.556641 219.157333 14602.373047 221.22673 2597.129395 226.093658 3224.772461 227.105896 19468.658203 228.110031 51342.644531 230.125809 1981.618286 238.093979 6659.819824 239.236969 41160.46875 255.101227 16737.419922 256.104675 42183.261719 256.263367 29955.548828 261.220886 1894.614868 263.255585 12856.356445 268.263672 6470.184082 279.231079 2527.553467 296.259186 2266.328613 299.127563 2697.678223 305.246216 7048.921875 323.197906 6403.453125 324.325653 435081.6875 341.194031 858612.375 341.352539 1673632.625 347.459259 1801.865112 END IONS BEGIN IONS TITLE=CCMSLIB00016340428 PEPMASS=341.353 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C16:0 (delta mass:238.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCCCCN INCHI=InChI=1S/C21H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(24)23-20-17-14-16-19-22/h2-20,22H2,1H3,(H,23,24) INCHIAUX=JILZTYBOOXIOKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340428 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340428 SCANS=2023 55.054798 76925.632812 57.070377 1050398.875 60.044891 31836.335938 67.054634 261723.453125 69.070206 1314009.125 70.073318 21148.884766 71.085838 1054360.875 77.179062 19180.796875 79.054466 21679.330078 79.495758 19627.806641 81.065521 27336.800781 81.070068 585868.4375 83.085655 539484.8125 84.080795 40938.820312 85.065041 32540.837891 85.101326 649020.0625 86.096527 31849776.0 86.863884 22999.921875 86.86834 26200.580078 87.099792 478702.0625 93.07 31955.636719 94.018105 18773.802734 95.085609 980743.5 97.101273 390645.09375 98.634644 19325.544922 99.080528 21331.886719 99.116989 74733.898438 102.091148 18625.341797 103.122978 3387321.75 104.126495 48248.375 107.085358 45557.234375 109.101227 603861.1875 111.116669 124794.148438 114.09111 19041.101562 121.101456 29198.820312 123.116791 332879.6875 125.132378 30840.779297 137.132751 166764.84375 138.476715 18836.724609 147.116119 22504.277344 151.148453 116541.9375 184.40686 19742.396484 220.000031 18925.720703 221.22612 47688.621094 239.236801 861416.5625 240.24028 33790.285156 254.283813 92830.617188 256.263458 490829.21875 268.263672 106211.28125 300.289154 121643.148438 322.273743 105598.171875 323.277222 23554.566406 324.325714 6724396.5 325.328613 414827.0625 341.352814 27648304.0 342.356049 1952232.625 347.457825 28759.242188 END IONS BEGIN IONS TITLE=CCMSLIB00016340429 PEPMASS=342.228 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C13:1 (delta mass:194.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C18H31NO5/c1-2-3-4-5-6-7-8-9-10-11-12-16(20)19-15(18(23)24)13-14-17(21)22/h11-12,15H,2-10,13-14H2,1H3,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=CWTSPPQAJUFPHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340429 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340429 SCANS=2024 50.108974 1499.788696 54.221958 1601.660889 55.055256 26236.011719 56.050438 5043.916016 56.9632 2376.171143 56.965828 7310.412109 57.03437 3007.21875 57.07095 11959.384766 67.05468 24565.494141 69.034164 1763.005981 69.070274 54359.332031 71.049797 3533.391113 71.085907 12364.62207 72.081131 59640.878906 72.491043 1830.579468 73.065392 4130.487793 74.097244 1780.049194 75.796227 1594.384888 79.054512 13049.461914 81.070091 56438.785156 83.049576 2731.205811 83.085716 45511.445312 84.044571 279743.5 84.9599 20210.169922 85.028839 3195.792725 85.065346 6005.739746 85.101692 6019.07373 86.096695 5432.459473 87.080826 2322.335449 93.069992 23242.980469 95.085617 92219.554688 95.205917 2134.333252 97.064888 14721.37207 97.101273 57659.726562 98.060486 3917.12085 99.08078 8763.423828 102.055061 251958.71875 102.970421 6276.102539 103.981873 2282.691406 105.069725 2964.591309 107.085609 28715.808594 109.101295 32198.998047 111.080711 14310.407227 111.08744 2473.499023 111.116837 26499.361328 113.096375 4143.618652 114.673058 1745.722656 116.070717 3493.124023 118.086327 36940.613281 120.980804 6293.369629 121.09243 4273.253906 121.101273 84654.976562 123.116753 7300.042969 125.096008 4077.177734 125.132355 2623.140625 130.050003 719726.9375 131.033691 4684.268066 131.052765 7799.407715 132.054153 5215.689453 133.101212 2551.554688 135.116882 41656.375 136.07518 2118.423828 137.1315 2316.979004 139.11142 2654.055176 144.065918 13977.070312 148.060547 909812.4375 149.063171 5457.469238 149.0905 2182.937256 149.131927 4740.82959 150.064056 3500.754883 162.075165 6224.097656 169.907639 1899.559448 177.164032 84066.664062 195.174545 58280.757812 213.114853 4497.266113 231.126907 12172.472656 237.113129 3505.292725 243.140152 4207.958984 243.192154 5522.726074 249.133743 3133.580322 255.126602 31892.363281 273.132477 29551.791016 278.140076 1904.468872 278.209015 2151.463379 279.226044 3101.166016 296.215698 9786.898438 296.252289 28194.931641 301.12558 11009.019531 301.162689 3416.141846 319.135773 11625.165039 324.210388 5489.664062 324.246613 5590.887695 324.279541 2281.801514 325.114136 2501.229492 342.193726 111365.0625 342.224152 24918.412109 342.266907 5314.826172 END IONS BEGIN IONS TITLE=CCMSLIB00016340430 PEPMASS=342.264 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C16:1 (delta mass:236.2138) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C19H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)20-17(16-21)19(23)24/h14-15,17,21H,2-13,16H2,1H3,(H,20,22)(H,23,24) INCHIAUX=IPFWISRSJYCVTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340430 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340430 SCANS=2025 76.039978 1330.549683 79.054825 19760.083984 80.057907 1175.831909 81.034096 2849.391357 81.070442 79186.554688 82.041306 1232.557739 82.07383 7567.559082 83.049637 9464.529297 83.060867 1163.045532 83.086029 41344.519531 84.044838 5684.609375 84.089363 1680.56604 85.028786 5085.416016 85.065392 16828.46875 85.101715 14043.291016 86.060532 1476.792358 86.096626 1885.994507 87.044235 1868.441772 87.055878 8497.652344 88.03978 118383.445312 89.037361 1420.657837 89.043091 5878.285156 89.060326 10866.094727 90.055191 7627.000977 91.054764 13723.081055 93.070305 44898.71875 94.073441 1886.040283 95.049599 16113.724609 95.085922 87711.609375 96.089325 5520.39502 97.065155 17675.740234 97.101501 38462.886719 98.068398 1465.731812 98.104927 4939.903809 99.04451 6112.656738 99.080818 26553.0625 100.084015 2592.45459 101.059692 1677.293579 101.300476 1121.865234 102.055061 6474.239746 105.033844 22650.144531 105.070274 17083.064453 106.050171 442593.8125 107.054024 12130.180664 107.070549 21013.837891 107.085754 46764.652344 108.073708 2983.168945 108.088982 5151.87793 109.065056 21283.130859 109.101471 64993.441406 110.104698 2617.98877 111.009697 1229.680054 111.044113 5118.598145 111.080635 28428.441406 111.116943 4857.457031 112.084106 1643.947266 113.059746 2526.605957 113.096275 8995.380859 116.069893 1314.352051 117.069878 2974.512451 119.085579 24164.017578 120.065643 5023.580566 121.064812 6766.395508 121.10128 76241.335938 122.104355 7308.374023 123.08062 13742.618164 123.116852 29177.439453 125.059814 3013.284912 125.096222 36937.660156 125.132484 1337.769531 126.099144 5627.151367 127.075478 6402.982422 127.11174 8012.739258 129.06665 2465.650635 129.090317 1488.921509 130.049942 25872.310547 131.085114 8889.022461 133.060715 15312.980469 133.085373 1620.473389 133.10112 20908.748047 134.104736 6225.938477 135.080246 14758.564453 135.106674 2441.446777 135.11676 51799.621094 136.120285 6394.777344 137.059677 7251.254883 137.096054 20483.152344 137.132568 16276.742188 138.135635 1651.090332 139.075348 8149.775391 139.111633 11030.683594 141.090652 6109.996094 141.126984 15036.363281 142.130539 1927.991211 143.085617 2471.889404 143.106522 2002.633667 145.100998 17106.263672 146.10318 1826.414307 147.078217 2812.376221 147.116684 16202.87793 148.060471 7469.504883 148.119598 1820.65332 149.059555 20630.542969 149.096085 12582.203125 149.132507 18265.052734 150.135818 1940.602173 151.075027 2789.234375 151.111603 15119.040039 151.148193 2892.924072 152.114685 1479.122559 153.090836 21920.753906 153.12709 6913.064941 154.093735 1832.414062 155.069839 2242.997559 155.106659 9100.787109 155.142639 1370.825562 156.174362 2745.687988 157.085907 1895.014526 157.10051 5122.551758 159.079849 2064.644775 159.116791 8876.085938 161.0961 7975.246094 161.132553 10816.201172 163.07515 17476.296875 163.111603 11681.421875 163.147934 8115.511719 164.11467 1888.430298 165.091049 5703.44873 165.127182 7444.66748 165.163681 2997.364502 166.130661 1761.876709 167.106506 6360.803711 169.100601 1747.08313 169.122253 8286.553711 170.665009 1274.536499 171.101776 4494.568848 171.116043 3033.844727 171.138367 1491.911255 173.117325 8555.539062 173.132629 5985.090332 174.120102 1401.150146 175.111374 2730.05835 175.147919 5601.362793 177.127502 5050.541504 177.163239 2623.531982 179.107101 2851.031006 181.049347 2416.921387 181.122025 5842.859863 181.158401 1774.032349 183.100189 2880.020996 183.138885 1605.704834 183.174423 13337.915039 183.436615 1468.149292 185.117462 2048.105957 185.13208 2793.804688 187.111298 2000.592407 187.147552 2793.257812 188.151917 1292.249756 189.112 8429.875 189.126556 2960.642578 189.163223 2118.356689 191.106247 2172.420898 191.178421 2146.45166 193.121643 15849.018555 193.158737 2083.770996 195.13707 1379.009521 197.153412 1369.299072 197.189667 1367.415039 199.148453 2058.202637 200.128036 1778.622925 201.163757 1761.555176 203.126984 1677.933838 205.158508 1276.317627 207.138428 1462.133789 211.205444 1844.337891 213.164719 1537.875977 215.178375 6726.61377 217.143295 13526.123047 217.194122 1759.668701 218.146347 1819.999146 219.136261 1370.296997 219.210434 15890.847656 220.213211 2171.445801 221.153259 1783.296875 225.165314 1545.403809 227.126862 2439.108643 228.231064 2302.902832 231.210556 2183.493652 233.19014 2035.192383 233.226685 2206.227539 237.220901 8206.34375 240.231873 541225.1875 241.235138 50185.554688 245.187149 1355.866211 245.225388 1683.022095 249.184845 4801.568359 250.186783 1864.1521 251.20076 2690.318848 254.211823 7884.501953 261.149658 1482.437378 261.184631 6527.92627 261.220276 2760.15625 263.198792 1989.791626 263.236816 1599.858032 271.241974 2076.497803 273.186523 1817.911743 275.200134 1336.249146 277.184265 1342.289795 277.215393 10301.112305 278.22049 10795.485352 278.282196 2579.441406 279.166656 1584.679688 279.19516 13222.362305 279.231201 8278.242188 281.77356 1550.573853 282.245209 1556.540039 282.278625 7295.227051 289.251495 6026.267578 291.197968 8719.629883 291.226898 2015.771973 295.194702 2196.702637 295.226257 19203.318359 296.197784 1699.60791 296.228668 14797.824219 296.259796 2960.154785 296.293793 26001.082031 297.228699 1644.348633 297.297485 3129.327637 306.24707 1556.129028 306.278748 2973.297119 307.226532 4956.586914 307.262604 12217.203125 308.261749 2706.712158 308.294281 16797.791016 309.204956 2153.397949 323.256622 1717.28125 324.256256 11951.929688 324.2883 2713.636719 325.238464 2270.623291 326.232056 9176.842773 326.268707 6318.780762 326.304474 4691.057129 327.177185 3029.593018 341.358917 5059.959961 342.263733 21249.5 342.30014 5316.490723 342.339539 1754.04126 342.372803 26396.445312 343.129791 9413.007812 343.186707 3687.030762 343.24527 104491.304688 343.375031 6853.18457 344.188629 1967.2677 344.25296 12820.452148 344.317322 14921.521484 END IONS BEGIN IONS TITLE=CCMSLIB00016340431 PEPMASS=342.264 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C15:1 (delta mass:222.1984) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C19H35NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(22)20-18(16(2)21)19(23)24/h14-16,18,21H,3-13H2,1-2H3,(H,20,22)(H,23,24)/t16-,18+/m1/s1 INCHIAUX=YGZXGLCWJDMVPU-AEFFLSMTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340431 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340431 SCANS=2026 83.085495 1508.84729 95.085533 1985.015747 102.054977 27191.867188 109.695084 1627.542358 114.037819 1398.935425 120.065559 75633.367188 169.508575 1434.900024 173.195099 1608.243652 183.09491 1941.409912 225.128159 2498.727783 267.170105 16072.606445 283.101929 1808.093384 301.078461 21339.445312 301.111053 31092.970703 319.122375 3216.659912 342.263428 6909.831055 END IONS BEGIN IONS TITLE=CCMSLIB00016340432 PEPMASS=342.264 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C15:1 (delta mass:222.1985) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C19H35NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(22)20-18(16(2)21)19(23)24/h14-16,18,21H,3-13H2,1-2H3,(H,20,22)(H,23,24)/t16-,18+/m1/s1 INCHIAUX=YGZXGLCWJDMVPU-AEFFLSMTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340432 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340432 SCANS=2027 54.601498 54292.796875 55.054768 679787.875 56.049908 3733085.0 56.05228 58998.128906 57.033848 236931.828125 57.070225 76605.3125 64.815125 47281.292969 67.054848 500036.71875 69.069931 1272011.0 74.06044 12178636.0 79.054344 117150.726562 81.070312 975835.375 83.085899 949609.875 84.044487 352145.53125 93.069702 308917.0 95.085442 930411.5625 96.167473 55751.925781 97.100975 412237.90625 102.055038 11582762.0 107.085098 124490.148438 109.100731 770963.0 120.065491 26563656.0 121.101624 367091.59375 123.117371 358555.78125 135.116684 378287.125 145.281967 63270.847656 149.13237 140432.890625 205.193604 108273.351562 223.205536 94146.75 236.40976 63988.910156 237.263687 61754.890625 278.24881 269087.4375 296.261627 269031.8125 324.253479 942360.5 342.262238 1011742.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016340433 PEPMASS=342.264 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C15:1 (delta mass:222.1989) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C19H35NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(22)20-18(16(2)21)19(23)24/h14-16,18,21H,3-13H2,1-2H3,(H,20,22)(H,23,24)/t16-,18+/m1/s1 INCHIAUX=YGZXGLCWJDMVPU-AEFFLSMTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340433 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340433 SCANS=2028 81.070145 2751.237793 97.101227 1473.433838 102.055016 38650.585938 104.617226 1495.360474 120.065582 129403.289062 155.084656 1728.162842 197.13176 1540.508545 225.12822 3234.836426 244.872421 2010.3479 283.101227 6200.300293 301.076721 8033.330566 301.110382 55145.875 301.990234 1798.038208 319.122162 11006.543945 324.252136 6907.529297 342.263794 11727.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016340434 PEPMASS=342.265 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C16:1 (delta mass:236.2153) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C19H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)20-17(16-21)19(23)24/h14-15,17,21H,2-13,16H2,1H3,(H,20,22)(H,23,24) INCHIAUX=IPFWISRSJYCVTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340434 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340434 SCANS=2029 79.052872 539.345947 79.053535 3317.690674 79.054207 7196.98291 79.054871 11296.617188 79.055542 11341.785156 79.056206 7287.710449 79.05687 3475.20752 79.057541 728.111633 81.067253 458.288635 81.067947 1418.126831 81.068642 5930.271973 81.069328 19567.533203 81.070023 35112.445312 81.070717 47858.078125 81.071411 39378.484375 81.072098 23460.839844 81.072792 8750.547852 81.073486 2322.248291 81.074181 584.670288 83.083496 916.759644 83.084213 4084.188965 83.084938 13262.868164 83.085655 23925.642578 83.086372 33016.753906 83.08709 27618.914062 83.087807 16471.037109 83.088524 6114.208496 83.089241 1332.822021 83.089966 180.991974 85.064804 1279.515137 85.065544 2008.817261 85.066292 2245.289307 85.067032 1930.799316 85.06778 1264.276367 86.389786 1157.718994 86.390549 2057.861572 86.391304 2411.343506 86.392067 2000.92041 86.39283 1131.796265 88.03595 3756.823975 88.036736 4926.981445 88.037514 13739.523438 88.0383 47027.160156 88.039085 96481.445312 88.039864 148869.921875 88.040649 147348.390625 88.041435 94297.46875 88.042213 44664.308594 88.042999 12292.598633 88.043785 4112.529297 88.044571 3671.994141 88.045349 2404.22998 88.046135 2185.381836 88.046921 256.069763 89.226204 872.305664 89.226997 1797.577637 89.227798 2363.368896 89.2286 2233.414307 89.229401 1540.083984 89.422379 1298.133179 89.423187 2218.315186 89.423988 2572.774902 89.424789 2134.728516 89.425591 1211.795166 93.067291 414.173553 93.068146 1798.5 93.069 6032.850586 93.069847 11192.441406 93.070702 15737.462891 93.071548 13474.30957 93.072403 7982.017578 93.073257 2980.510986 93.074104 206.309479 95.081856 704.789124 95.082733 1348.592651 95.083618 4826.73584 95.084496 15738.304688 95.085373 28655.107422 95.08625 39899.265625 95.087135 33997.269531 95.088013 20542.289062 95.08889 8050.231445 95.089775 2134.035889 95.090652 603.480774 97.098274 793.525208 97.099182 2952.875488 97.10009 9476.636719 97.100998 17858.402344 97.101906 25900.302734 97.102814 23370.408203 97.103722 14288.37793 97.10463 5905.25293 97.105537 1058.971558 102.052628 1045.747925 102.053604 2924.26709 102.054588 5751.666504 102.055565 8374.833008 102.056541 7223.854004 102.057518 4274.290039 102.058495 1511.303467 102.059471 621.21283 106.042122 3317.879639 106.043159 8228.068359 106.044197 19838.443359 106.045227 26098.474609 106.046265 38946.765625 106.047302 126947.375 106.04834 424649.0625 106.04937 805786.1875 106.050407 1172306.25 106.051445 1057147.75 106.052483 652824.3125 106.05352 280548.75 106.05455 77234.609375 106.055588 26743.832031 106.056625 23189.447266 106.057663 13017.243164 106.058693 6795.102539 106.059731 2378.725586 107.082336 802.241455 107.083389 1590.121216 107.084435 5271.381348 107.085487 9262.8125 107.08654 11241.008789 107.087593 8044.254395 107.088638 4318.006836 107.089691 1220.296631 109.098045 520.297729 109.099121 2065.185547 109.100204 5671.249023 109.101288 9596.191406 109.102364 11623.24707 109.103447 8180.002441 109.10453 4192.01416 109.105614 742.672974 111.078552 1640.397583 111.079666 2937.339844 111.080772 3594.146484 111.081886 3156.845459 111.082993 1924.5802 111.084106 708.833984 111.114098 617.55127 111.115204 1782.794556 111.116318 3308.716309 111.117424 6329.029297 111.118538 5242.061523 111.119652 2646.762939 111.120758 1192.910889 121.096237 370.649414 121.097504 3192.785156 121.098763 12871.816406 121.100029 26301.175781 121.101295 40269.144531 121.102562 39105.027344 121.103821 24952.521484 121.105087 11784.124023 121.106354 3233.585205 121.107613 805.533997 123.112839 689.679016 123.114136 3784.281006 123.115433 8435.068359 123.11673 13458.511719 123.118019 13756.030273 123.119316 8890.236328 123.120613 4304.138672 123.12191 1133.624146 124.79113 1667.785645 124.792458 2701.817383 124.793777 3005.165527 124.795097 2383.61084 124.796425 1312.303467 126.212677 1104.598022 126.21402 1876.519043 126.215363 2155.400635 126.216713 1805.583252 126.218056 1083.912231 135.111221 662.942139 135.112717 3602.527832 135.114212 12346.050781 135.115692 22523.193359 135.117188 31287.900391 135.118668 26435.019531 135.120163 15881.551758 135.121658 6054.571777 135.123138 1352.894165 135.124634 290.05069 137.128036 1009.848633 137.129562 4096.17627 137.131088 7908.327637 137.132614 11494.614258 137.13414 10168.65332 137.135666 6146.705078 137.137177 2486.283203 137.138702 886.614502 139.107986 679.406128 139.109543 1876.88147 139.111099 3264.554443 139.112656 3892.79126 139.114212 3324.863525 139.115768 1976.22644 139.117325 680.980896 149.127075 503.541565 149.128799 3003.209717 149.130524 6633.563477 149.132263 10614.757812 149.133987 10893.049805 149.135712 7008.624512 149.137436 3330.626709 149.139175 654.059937 153.405746 1716.914429 153.407547 2260.563477 153.409348 2413.82959 153.411148 2048.019775 153.412949 1256.039185 163.143616 1188.881958 163.145584 3222.51123 163.147568 5188.021973 163.149551 5775.291016 163.15152 4665.308594 163.153503 2738.393555 163.155472 1156.737671 177.159927 1457.12146 177.16217 2529.88501 177.164398 3063.194092 177.166641 2749.905518 177.168884 1830.19812 219.198914 867.413879 219.201996 1462.308228 219.205078 5230.547852 219.208145 9985.501953 219.211227 14209.351562 219.21431 12096.814453 219.217392 7177.608887 219.220459 2530.948975 219.223541 416.355164 237.207809 643.329285 237.211273 1909.425781 237.214737 6701.397461 237.218201 13096.134766 237.221664 19234.251953 237.225128 17068.203125 237.228607 10229.512695 237.232071 3846.50708 237.235535 617.775146 277.188385 1814.462891 277.19278 2670.543213 277.197144 2781.700195 277.201538 2036.178589 277.205902 913.218018 278.233124 629.829163 278.237518 2026.67395 278.241913 4192.554688 278.246307 5665.97998 278.250732 5364.172363 278.255127 3575.162598 278.259521 1587.194702 296.248688 1523.833984 296.25354 2708.841797 296.258362 3161.433594 296.263214 2476.746582 296.268036 1163.738159 301.060699 696.633667 301.065643 1908.503418 301.070587 3441.099609 301.075562 6566.883789 301.080505 5228.776855 301.085449 2581.086426 301.090424 1126.397705 324.2276 739.016541 324.233124 2066.008057 324.238678 7179.709961 324.244202 19453.181641 324.249756 32831.820312 324.25528 40091.523438 324.260803 29181.273438 324.266357 15977.106445 324.271881 4360.234375 324.277435 599.71698 325.226044 1306.752441 325.231598 2447.445312 325.237152 3004.936768 325.242737 2495.000732 325.248291 1288.509766 342.23822 741.992126 342.244232 3033.297852 342.250214 11218.628906 342.256226 23194.722656 342.262238 36019.164062 342.26825 35805.726562 342.274261 22725.962891 342.280243 10611.543945 342.286255 2400.270996 342.292267 120.653236 END IONS BEGIN IONS TITLE=CCMSLIB00016340435 PEPMASS=342.299 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C14:0 (delta mass:210.1975) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C20H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21-18(20(23)24)16-17(2)3/h17-18H,4-16H2,1-3H3,(H,21,22)(H,23,24) INCHIAUX=GAYBJDZLMVRVKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340435 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340435 SCANS=2030 76.039902 4842.341797 80.503098 2415.64624 81.07045 28536.029297 83.086014 7011.650391 85.101875 25436.941406 86.060555 14468.999023 86.096901 1462487.625 92.323647 2696.647705 95.086098 41585.664062 97.10154 18997.666016 104.070877 11021.418945 106.86953 3113.883545 109.101456 30907.367188 111.11702 14286.344727 118.086388 483409.09375 123.116966 15658.491211 132.101883 1896837.625 137.132706 6611.441895 176.187424 2700.269287 178.754547 3001.336182 179.402634 3347.088135 185.053375 2964.07373 211.206024 30523.847656 227.912842 4715.501953 244.388855 3145.093506 296.294312 168159.46875 324.289215 79027.632812 324.326904 4237.175293 342.299652 269654.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016340436 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C14:0 (delta mass:210.1977) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C20H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21-18(20(23)24)16-17(2)3/h17-18H,4-16H2,1-3H3,(H,21,22)(H,23,24) INCHIAUX=GAYBJDZLMVRVKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340436 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340436 SCANS=2031 55.054676 15636.786133 56.049919 5216.773926 57.070286 245212.515625 60.523335 6608.412598 67.054474 84450.414062 68.69265 5555.566895 69.070061 162695.65625 70.311546 6256.633789 71.085724 239285.9375 72.081139 8725.039062 72.089226 6831.206543 75.963943 6739.972656 79.054413 6405.304199 81.069885 149168.75 82.234741 5284.080078 83.085594 59025.121094 84.080673 11222.255859 85.101196 135864.921875 86.096413 6680572.0 87.099625 151665.28125 90.033127 7687.736816 93.069206 9454.473633 95.085419 209240.15625 97.101151 68453.148438 105.069839 7059.717773 107.085434 6948.819336 109.101013 96526.929688 111.116638 35281.070312 118.086021 9679.382812 123.116737 52457.5 130.086014 45392.03125 131.089203 11962.891602 132.101776 4607001.5 133.105286 121531.226562 135.116333 10447.192383 137.13266 10022.443359 139.003036 9589.397461 151.147964 7511.974121 157.013062 27227.591797 166.681442 7122.303711 211.205399 56396.132812 264.268768 31638.072266 282.250092 13851.907227 293.302368 12004.948242 296.293457 175766.90625 296.324554 11308.581055 297.296631 39166.574219 302.971802 7917.16748 323.31488 8456.333984 324.286224 8936.039062 341.352142 39015.363281 342.298218 26840.902344 343.209167 8670.213867 END IONS BEGIN IONS TITLE=CCMSLIB00016340437 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C17:0 (delta mass:252.2449) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18(2)20(23)24/h18H,3-17H2,1-2H3,(H,21,22)(H,23,24)/t18-/m0/s1 INCHIAUX=DOSLUKNPHOCPGK-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340437 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340437 SCANS=2032 53.583229 677.155884 54.896019 645.518799 55.054543 11648.231445 57.033733 970.609192 57.070141 35844.132812 58.065331 8451.439453 59.04948 3014.24585 60.044605 1192.011963 62.060242 3257.125 67.054344 20507.289062 69.069923 24977.365234 70.065224 1091.435303 70.073456 1216.380493 71.049034 1846.517334 71.085587 25641.857422 72.080849 14838.601562 72.089005 831.304077 76.039268 19712.398438 76.075722 3546.185547 79.054031 1517.427246 81.06987 56135.589844 82.073181 1257.639282 83.049042 1098.460938 83.08548 40541.867188 84.088707 1698.289795 85.028465 828.552917 85.06456 6227.891113 85.101143 17165.232422 86.060051 1327.664062 86.096321 4612.535156 87.044106 1646.156982 90.054932 669823.6875 91.053444 1729.443359 91.058357 9753.206055 93.069855 3856.746094 95.049156 1138.50769 95.085457 81831.71875 96.088844 3315.366699 97.06485 4828.374023 97.101166 33582.089844 97.94548 771.414795 98.10463 1623.062744 99.043716 1299.173828 99.080246 1642.892212 100.07547 1211.615845 101.059792 4950.381348 104.070541 11052.617188 105.033463 50049.40625 105.069817 1167.1427 107.08551 3274.437012 109.101173 46743.757812 109.108635 1704.706299 110.104439 1769.802246 111.044106 1268.347656 111.080383 1846.287598 111.11676 10606.575195 112.075768 980.136719 113.059586 3355.04126 113.096161 909.258911 118.086098 11711.797852 119.085526 3419.742432 121.101273 3509.163818 123.080391 3669.376221 123.116684 21496.027344 124.12059 1100.067261 125.096146 3172.372314 125.132324 3101.987061 127.075371 723.363342 128.070312 1788.423462 129.054459 3034.490479 131.070282 1672.338135 132.101624 1713.764404 133.101395 1660.192261 135.116592 1814.604736 137.132599 10038.235352 139.14798 973.746155 140.106491 749.867859 141.09111 3579.878662 142.122559 1842.412354 143.070862 760.190186 145.100952 863.39801 147.065033 1171.867188 149.095932 837.784241 149.132217 1631.379639 151.147934 3655.738281 153.091736 902.231567 157.01326 823.20929 159.101852 1321.946289 159.115524 799.562317 161.507538 770.862122 163.075226 91316.015625 163.148071 827.896484 165.163788 1838.875732 170.153656 1212.976318 173.131821 1034.133057 177.164322 776.76947 179.178909 1702.949097 189.162918 872.375488 193.19548 869.669128 194.594788 1353.554443 198.185852 873.679688 201.163345 1077.868286 226.216309 11318.874023 227.22023 1094.349243 235.242233 6262.790527 240.231781 15014.454102 244.226944 1510.989746 253.25148 3032.252197 281.266235 1113.584839 282.278778 1545.205444 295.282013 999.601624 296.293152 1808.620117 300.286896 1798.18396 301.256927 1433.318481 301.291229 767.153198 303.881805 810.743774 307.262512 1091.078857 324.289337 3566.800781 341.289429 11862.535156 341.35556 1385.266602 341.397003 1344.977051 342.201721 1099.459351 342.301086 17599.013672 342.370728 2380.989502 343.17453 4757.92334 343.215424 1442.284302 343.26236 2497.329346 343.3013 3193.484131 END IONS BEGIN IONS TITLE=CCMSLIB00016340440 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C14:0 (delta mass:210.1984) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C20H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21-18(20(23)24)16-17(2)3/h17-18H,4-16H2,1-3H3,(H,21,22)(H,23,24) INCHIAUX=GAYBJDZLMVRVKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340440 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340440 SCANS=2035 81.070511 148577.484375 83.086113 61804.675781 85.101799 134053.328125 86.060829 46662.347656 86.097015 6675371.0 87.094353 24001.707031 87.100204 423825.15625 93.070808 7246.756836 95.079933 9041.889648 95.086029 283115.96875 96.089493 23205.517578 97.101685 62523.484375 98.104897 5385.758789 104.071198 8850.143555 107.085907 9003.830078 109.101471 130695.234375 110.104958 9866.231445 111.117111 45340.910156 121.101501 6992.761719 123.116982 60950.355469 126.02784 5612.663574 126.5056 4668.975586 132.102036 5584166.0 133.105591 419716.28125 134.1064 23662.150391 135.116348 4811.834473 137.132599 24753.980469 151.147873 6593.700195 193.194748 8148.034668 211.205658 72404.570312 212.209534 5186.446289 227.922043 14488.110352 233.224625 4583.365723 244.250488 5032.78418 257.6409 6253.249023 263.234222 4423.224609 282.2789 39371.429688 283.28653 5354.351074 296.293823 75781.851562 297.297058 23946.240234 307.26236 20963.0 324.28952 25687.587891 341.290253 15183.483398 342.299896 65388.113281 343.221344 27031.177734 343.262177 8044.567871 343.302856 17254.427734 END IONS BEGIN IONS TITLE=CCMSLIB00016340441 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C14:0 (delta mass:210.1984) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C20H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21-18(20(23)24)16-17(2)3/h17-18H,4-16H2,1-3H3,(H,21,22)(H,23,24) INCHIAUX=GAYBJDZLMVRVKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340441 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340441 SCANS=2036 53.171024 932.770264 53.706646 916.553467 54.620632 918.326233 57.070293 2117.976807 58.213203 1003.010071 61.206394 923.380127 71.085991 1525.094238 80.947899 1395.228271 85.100761 1278.220215 86.091187 2349.250488 86.096405 59046.539062 90.948868 1125.502441 95.085312 1467.237549 103.549049 1011.027466 112.099144 4313.943359 127.200623 1178.118408 132.101807 30561.695312 229.754822 1393.341553 259.877594 1216.12561 302.017822 2727.525635 343.221649 27623.675781 END IONS BEGIN IONS TITLE=CCMSLIB00016340442 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C15:0 (delta mass:224.2141) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C20H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21-19(17(2)3)20(23)24/h17,19H,4-16H2,1-3H3,(H,21,22)(H,23,24) INCHIAUX=FDULXVPZJOHBDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340442 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340442 SCANS=2037 81.070259 1938.752319 82.584412 1665.130859 86.060364 5409.609863 86.096825 3696.548096 95.085831 3438.97876 97.101402 1732.713135 97.291756 1669.605957 104.071129 1592.685425 109.674881 1290.0802 118.086327 53853.476562 118.094269 2646.282227 132.102203 1672.743408 153.977112 2138.061523 226.177795 1461.877563 324.290649 6287.303711 342.280273 2181.843994 END IONS BEGIN IONS TITLE=CCMSLIB00016340443 PEPMASS=342.301 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C14:0 (delta mass:210.1986) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C20H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21-18(20(23)24)16-17(2)3/h17-18H,4-16H2,1-3H3,(H,21,22)(H,23,24) INCHIAUX=GAYBJDZLMVRVKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340443 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340443 SCANS=2038 51.179951 1033.179565 51.736717 769.576538 55.054699 9285.723633 57.070385 35432.894531 58.073753 1183.921997 60.523914 1115.499756 65.411064 1037.789795 67.054573 33801.808594 67.058113 1853.179443 67.943565 1110.883667 69.033905 1682.414551 69.070206 30852.697266 70.065483 2755.28125 71.049324 1321.936768 71.085815 30157.603516 72.081017 28121.363281 73.029037 1488.697266 73.064957 1158.790527 73.84713 958.60614 76.039536 2038.67395 79.054436 16668.876953 79.123955 1007.725098 80.947876 1624.611084 81.070015 46237.089844 83.085739 15773.053711 85.028732 1481.857544 85.065079 5113.52002 85.10128 13735.638672 86.096527 667110.375 87.044113 16314.161133 87.099777 30156.601562 89.05938 2855.231445 91.054207 28807.947266 93.070045 20009.076172 95.049072 2615.251465 95.08551 47126.40625 97.06472 4570.503906 97.101349 11455.103516 99.08062 1514.23645 105.033524 79815.367188 105.069801 22822.785156 107.085556 17593.591797 109.101204 33053.925781 110.104446 1272.629883 111.080421 2392.984375 111.11676 4494.933105 113.059967 2372.969238 114.833664 1234.061523 116.07048 6744.14502 117.069695 48768.214844 118.08625 23321.605469 119.085487 24152.224609 121.101189 17619.029297 123.080177 1857.122681 123.116837 14712.254883 125.096146 2910.395996 127.074898 1522.184448 129.069687 8035.587402 131.070572 1334.279663 131.085602 47863.773438 132.101898 488156.1875 133.103531 26618.478516 135.116806 13952.003906 137.096054 1696.607788 137.132584 2582.923828 139.111588 2013.994873 140.174683 1189.028442 141.069305 2819.240723 141.127335 2205.745361 143.086029 11410.770508 145.10112 38593.355469 147.116684 13761.955078 149.095993 2951.422119 149.132462 8067.75 151.147476 1656.678833 157.101227 7488.464844 159.11702 37569.679688 161.132736 9591.27832 163.075394 146636.296875 163.148483 2384.131104 169.101151 6532.763184 171.116776 12404.970703 173.132507 35217.796875 175.111893 1899.831909 175.148331 2573.823486 181.10083 2836.176514 183.116653 9815.333984 184.073364 1998.493896 185.132538 9475.314453 187.111618 1894.588013 187.147949 16687.462891 189.127594 1914.825317 195.117035 2849.008057 197.13295 1958.861694 199.148529 6805.418945 201.127747 1976.988281 201.163788 14877.949219 209.132675 5022.792969 209.704437 1198.716309 210.096069 1228.269409 211.147903 5000.247559 211.205399 6025.196777 213.163437 10701.635742 215.145203 1167.568481 215.179611 7034.014648 221.154099 2083.789795 223.148987 2761.315674 223.168701 1444.049194 225.163589 1796.011841 227.180176 5055.924805 229.157959 1395.77771 235.169205 1518.569336 249.185028 1817.574707 260.955109 1394.53064 261.184204 1331.429443 269.191895 1441.247437 273.187073 1428.692993 277.214691 1464.681763 283.205322 1481.447144 283.264435 8311.59082 293.225433 4868.193848 296.29361 13224.542969 297.2966 2432.546143 301.216339 1412.201904 311.235901 22067.414062 324.290649 2390.587646 341.207733 2092.098633 342.3013 6954.746582 342.337585 2531.431396 343.222748 40773.726562 343.263611 91174.695312 349.57724 1422.370605 END IONS BEGIN IONS TITLE=CCMSLIB00016340444 PEPMASS=342.301 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C18:0 (delta mass:266.2615) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NCC(=O)O INCHI=InChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h2-18H2,1H3,(H,21,22)(H,23,24) INCHIAUX=UEYROBDNFIWNST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340444 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340444 SCANS=2039 55.018364 6017.318848 55.054768 39510.488281 56.050022 3087.765381 56.058216 1678.328369 57.034061 6691.88916 57.0704 204097.984375 58.065617 5916.87207 58.073799 2949.341797 62.060486 1287.026001 66.563866 1295.654419 67.054619 70716.835938 67.058243 2382.615234 69.033928 2164.126221 69.070251 85200.015625 70.07354 2690.133057 70.540138 1185.987305 71.049393 3462.037109 71.085861 199220.0625 72.08934 1910.118042 74.060341 397440.9375 74.096581 1663.143311 76.039566 1165486.5 76.075943 5946.438477 77.042931 6509.573242 79.054482 14902.902344 81.070053 137585.734375 82.073067 1472.052124 83.0494 2428.438232 83.08567 114239.09375 83.691292 1354.774536 84.088951 3230.026123 85.064957 8474.282227 85.101326 119391.515625 86.096581 8050.678711 86.104645 1463.461182 87.026253 2991.239502 90.055244 1417.684692 91.054161 3121.841553 92.070541 6862.355957 93.07 22731.585938 95.085579 210289.984375 96.088928 10463.75 97.064972 8244.169922 97.101242 145473.171875 98.104599 6149.968262 99.08046 3633.840088 99.116905 7121.379883 104.070068 2767.789795 104.107193 8147.304199 105.069824 6483.061523 107.085472 29895.257812 109.101234 109546.09375 110.104034 2521.348877 111.080566 5407.279297 111.116905 48916.089844 113.096062 3099.42041 113.409889 1358.983398 119.085297 1936.019653 121.101181 29084.568359 123.116806 52808.136719 124.11219 17638.125 124.120239 2315.483154 125.096107 33417.246094 125.132591 10990.306641 130.065323 2062.89209 131.068832 1976.309814 131.085587 2852.562012 132.011826 1391.322388 133.101334 3422.715088 135.080444 2605.578613 135.116882 27761.302734 137.095901 3104.643311 137.123337 2643.957764 137.132629 27447.048828 139.111755 7814.33252 145.101578 2828.574219 147.116913 2798.225586 149.09613 1690.846191 149.132492 13587.461914 150.296555 1353.906128 151.148178 14113.884766 152.107712 2197.932129 153.092606 1598.686768 153.127441 20359.023438 159.116776 2409.508789 159.386337 1334.170532 161.132996 3542.533447 163.148163 3165.106445 165.163956 3107.185547 167.143997 1467.845459 170.117294 18643.085938 171.121704 1952.315918 173.132996 3296.484619 177.126968 1754.589233 177.164581 2288.577148 181.122253 1632.431885 183.138199 5858.990234 187.148224 2053.729248 197.134964 2398.458252 205.122726 2191.032959 209.154175 1527.428467 233.227219 8820.708984 238.110291 1591.749146 240.27005 1720.168701 243.209549 6949.433105 245.508972 1443.48645 249.256836 3000.650879 251.237656 2415.42334 259.084656 1376.077515 261.221161 15739.3125 267.268433 30438.4375 274.517365 1775.13623 278.246368 1497.892822 279.23175 65627.46875 280.234314 3538.318848 282.278595 6609.75 295.20639 1777.825439 296.295105 3545.840088 297.225647 1843.993408 307.262115 3172.027832 307.294922 1646.922607 324.291595 2774.77417 324.325592 12714.236328 325.272949 16726.841797 341.259613 7702.922852 341.297302 10409.010742 342.301666 13273.223633 342.337006 191394.453125 343.305298 1791.336914 343.340942 8628.974609 359.949615 1430.402222 END IONS BEGIN IONS TITLE=CCMSLIB00016340446 PEPMASS=342.302 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C15:0 (delta mass:224.2154) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C20H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21-19(17(2)3)20(23)24/h17,19H,4-16H2,1-3H3,(H,21,22)(H,23,24) INCHIAUX=FDULXVPZJOHBDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340446 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340446 SCANS=2041 81.068459 864.596619 81.069153 2660.563965 81.069839 5212.152832 81.070534 7609.949219 81.071228 6965.188965 81.071922 4368.491699 81.072609 1543.598389 81.073303 521.622925 83.083961 671.499939 83.084679 2077.613525 83.085396 3971.738525 83.086113 5113.29541 83.08683 4669.626465 83.087555 3009.964355 83.088272 1276.589844 85.099571 573.592041 85.100311 1529.422974 85.101059 3306.833252 85.101807 5403.479004 85.102547 5144.453125 85.103294 2517.872803 85.104034 1123.076904 85.104782 324.730896 93.06868 1599.730347 93.069534 2246.752197 93.070389 2392.378906 93.071236 1869.562622 93.07209 974.785217 95.083435 536.99054 95.084312 2711.490479 95.08519 6244.067871 95.086075 9999.4375 95.086952 9937.216797 95.08783 6240.609375 95.088707 2741.177246 95.089592 599.434509 97.098801 502.432373 97.099709 1443.327759 97.100616 2850.557861 97.101524 5774.270996 97.102432 5697.921387 97.10334 2817.040039 97.104248 1408.846313 97.105156 477.711548 103.715202 1133.241577 103.716202 2039.82373 103.717201 2348.999512 103.718208 1822.952637 103.719208 869.075867 107.085213 1603.621216 107.086266 2326.809814 107.087318 2377.175293 107.088371 1730.911011 107.089424 828.332214 109.098633 881.283264 109.099716 2809.19165 109.1008 5184.109375 109.101875 7043.236328 109.102959 5612.478516 109.104042 3209.05127 109.105118 1022.628784 111.114922 821.561462 111.116035 2045.62207 111.117142 3100.842529 111.118256 3168.139404 111.11937 2161.577393 111.120476 845.386902 118.079597 693.545227 118.080811 1764.153442 118.082031 6086.779785 118.083244 23015.128906 118.084465 70857.914062 118.085678 122835.007812 118.086899 161887.8125 118.088112 127999.351562 118.089333 75369.070312 118.090553 26107.761719 118.091766 7080.100586 118.092987 2157.064209 118.0942 1383.704956 121.098511 1001.470581 121.099777 1777.863037 121.101036 2177.466309 121.102303 1926.638062 121.103569 1177.599976 123.112816 343.616211 123.114113 1179.110474 123.11541 2527.13623 123.116707 3635.030029 123.118004 5324.124512 123.119301 2725.282471 123.12059 1384.366577 123.121887 473.195862 127.72538 886.743164 127.726753 1725.193115 127.728119 2165.345947 127.729492 1919.582764 127.730858 1181.685059 131.067322 836.018738 131.068741 1685.328125 131.07016 2107.09668 131.071579 1786.713379 131.073013 982.773132 131.922577 944.528931 131.924011 1738.429443 131.925446 2201.482178 131.926895 1969.800781 131.928329 1167.319092 135.113846 902.436035 135.115341 1806.97168 135.116821 2297.026367 135.118317 1980.594604 135.119812 1110.189697 143.721436 1542.988403 143.723068 2267.801758 143.724701 2315.123047 143.726334 1666.943359 143.727966 765.155701 162.929947 1067.723145 162.931915 1799.134155 162.933899 2084.537842 162.935867 1723.558594 162.937836 962.887878 256.595001 1181.771118 256.598877 1776.805054 256.602783 2014.571655 256.606689 1734.394043 256.610596 1058.242676 267.433441 1065.171387 267.437592 1763.342896 267.441742 2091.896484 267.445892 1818.352905 267.450043 1095.744019 296.27597 7.491388 296.280792 1642.3396 296.285645 5224.069824 296.290466 9011.485352 296.295319 10658.770508 296.30014 7407.200684 296.304993 3739.283447 296.309845 1032.327637 307.247955 893.12793 307.253052 3257.731201 307.258179 5737.557129 307.263275 7685.721191 307.268402 6106.452148 307.273499 3378.435303 307.278595 741.944458 309.900848 1409.181885 309.906036 2437.645752 309.911194 2897.913574 309.916382 2337.424072 309.921539 1147.815186 324.314789 1328.976196 324.320312 2528.256104 324.325867 3179.706543 324.33139 2886.196289 324.336945 1898.055542 324.342499 852.791382 325.26416 801.31311 325.269714 2067.394043 325.275269 2869.753174 325.280853 2645.875 325.286407 1619.83728 342.284882 889.200562 342.290894 2442.369629 342.296906 4197.456055 342.302917 4887.986328 342.308899 3987.290771 342.314911 2229.102539 342.320923 792.189148 345.28363 1498.594849 345.289734 2386.150879 345.295807 2614.955566 345.30188 2059.23291 345.307983 1120.038452 END IONS BEGIN IONS TITLE=CCMSLIB00016340447 PEPMASS=343.257 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C13:0 (delta mass:196.1804) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C18H34N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-17(22)20-15(18(23)24)13-14-16(19)21/h15H,2-14H2,1H3,(H2,19,21)(H,20,22)(H,23,24) INCHIAUX=OAECALAAKLYMNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340447 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340447 SCANS=2042 77.2117 1457.779053 79.054756 24884.314453 81.034058 3102.50415 81.070427 214901.4375 82.065376 2117.450928 82.07373 12211.001953 83.050499 14078.15332 83.060898 348446.8125 83.086021 95398.726562 84.044891 577705.875 84.064125 16116.583008 84.089272 6932.224121 85.028893 230377.640625 85.048157 24646.134766 85.065208 18447.029297 85.101616 36343.398438 86.032166 6609.679199 86.097031 2548.898926 87.044647 3837.33374 87.342377 1775.141724 88.185654 1547.064209 89.060234 22760.927734 90.055435 1877.363892 91.054543 6931.808105 93.07029 52761.738281 94.073616 1938.944092 95.049553 14228.499023 95.085907 302581.90625 96.089249 24872.746094 97.028687 6855.999023 97.065186 25160.886719 97.10157 113933.507812 98.104881 11779.516602 99.044365 11910.217773 99.080788 20596.087891 100.075966 2007.776245 101.059975 19782.230469 101.071236 209699.640625 102.055321 50700.050781 102.074539 11174.331055 105.03373 9278.201172 105.070038 9203.777344 107.049698 2212.401367 107.085793 47574.835938 108.089424 2126.170166 109.028564 1679.238159 109.064774 6640.338867 109.101387 236563.546875 110.10479 21707.001953 111.04435 15549.476562 111.080635 21060.871094 111.116959 20352.642578 113.060379 1763.932617 113.096306 7649.583008 115.086983 1795.333618 117.05481 18342.429688 117.069809 3627.115234 119.085541 18818.369141 121.065483 3299.956543 121.101273 94114.90625 122.104523 9073.196289 123.080261 14589.15332 123.11692 122132.203125 124.120415 12000.527344 125.059807 9720.142578 125.096161 33611.480469 125.133202 2662.683838 127.039055 2273.074951 127.075424 3189.480957 127.11174 11042.697266 129.065887 1040975.1875 130.049866 2526051.0 130.069672 74624.171875 131.053406 163712.15625 131.069031 4187.47998 131.085541 7908.208008 132.054398 12003.729492 132.064072 2088.959961 133.08606 19450.958984 133.10112 17063.609375 133.110275 1662.619995 135.0802 12577.785156 135.116669 42855.375 136.11972 3177.832031 137.059555 7372.151855 137.095627 11974.65625 137.132736 16160.855469 139.075653 3090.749268 139.111572 45250.824219 141.090637 3440.249512 143.106522 2994.023682 144.101944 3306.581055 145.101257 6697.50293 146.060303 3027.533691 146.103943 2150.986572 147.076279 1005833.125 147.116455 11129.725586 148.080002 53230.136719 149.081665 3818.540283 149.096024 11445.058594 149.132141 16532.851562 150.127319 10019.580078 151.075836 1996.583862 151.111816 10574.160156 151.148499 2744.721924 153.09111 10178.09375 153.127289 7483.741211 155.10643 10996.517578 155.142746 3541.816406 157.100037 3204.20166 157.122681 3901.06665 158.080826 13763.925781 159.082031 1926.840942 159.116852 7182.120117 161.095978 2301.20459 161.132004 3276.121338 163.075272 15648.104492 163.111374 7832.792969 163.147552 9576.516602 165.090302 2941.250244 165.127228 6582.549805 165.163696 6838.409668 167.106491 6809.523438 170.099365 1885.161987 171.102127 3342.337646 171.116653 3788.540039 173.094147 13147.598633 173.117264 16214.083984 173.132797 6999.90332 175.111252 3212.503174 175.149261 2399.989014 177.089951 2403.427734 177.112366 2847.139893 177.126694 2560.503418 179.106766 2978.256104 179.179199 63458.585938 180.182907 11635.672852 181.049545 7794.607422 181.102127 1940.001587 181.12233 3805.305664 181.158524 8400.182617 183.101227 2075.30249 183.117874 2105.588379 183.174225 44820.972656 183.601044 2101.008057 184.073944 2142.05542 184.177658 3443.541748 185.117111 2006.881104 187.146729 2369.845459 189.113159 2383.08667 191.10672 3908.504883 191.143188 2127.866943 191.179092 56809.53125 192.182678 10172.625977 193.121719 3403.681152 193.158081 1920.776001 197.189697 40251.957031 198.192917 3936.125977 199.168762 3256.820557 209.116547 1798.498535 209.189468 28307.462891 210.192993 3109.129883 214.216263 251585.78125 215.219864 41163.953125 227.128372 2241.060791 227.200012 48418.507812 228.20372 7521.680664 240.231812 921204.6875 241.235062 173000.828125 242.237488 5904.414062 251.199982 2895.296875 252.231293 2273.421143 261.183807 2924.513428 279.196075 3531.462158 280.227478 9045.986328 281.172485 2303.106445 285.204834 24023.390625 291.195374 3783.357666 293.212524 6391.327637 297.254089 11985.602539 306.278442 2268.700195 307.226532 3231.367188 309.206512 2466.12085 309.24115 3379.853027 325.247986 29869.783203 326.228729 26342.734375 327.200928 8693.137695 327.234436 10015.46875 343.152222 3459.837402 343.190704 6518.341797 343.258423 69492.140625 343.296906 8556.107422 344.18927 2514.666504 344.279938 117177.203125 344.317749 4082.325684 345.167938 5791.632324 345.208252 19232.261719 345.283051 13722.52832 END IONS BEGIN IONS TITLE=CCMSLIB00016340448 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Asparagine-C14:0 (delta mass:210.1985) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C18H34N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)20-15(18(23)24)14-16(19)21/h15H,2-14H2,1H3,(H2,19,21)(H,20,22)(H,23,24) INCHIAUX=XCYGCBVZSVXYON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340448 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340448 SCANS=2043 75.371361 168498.71875 79.054558 244499.109375 81.070114 8708150.0 81.074921 453349.90625 83.085701 3281309.25 85.064827 282552.21875 85.097328 117661.851562 85.101341 8035704.0 87.05545 58466928.0 88.039452 59504540.0 88.075867 526412.125 93.069916 281023.71875 95.085609 15606701.0 97.101295 5365542.5 98.023643 2501777.5 99.007889 1375583.625 99.080399 403158.53125 99.116814 432900.5625 102.091652 426095.71875 109.101364 9576278.0 111.116875 4423842.5 115.050095 341886.90625 116.034286 8778287.0 121.806458 195884.65625 123.108467 369122.0 123.116928 6269531.5 125.133133 269560.09375 133.060852 112622224.0 137.122467 190513.875 137.132401 3047370.25 151.14856 655536.1875 156.51001 205186.609375 191.037964 217014.75 193.195068 2339118.5 194.54512 217544.25 210.222046 421149.3125 211.205826 26668436.0 228.232605 14120503.0 297.252625 356020.0625 298.237701 433957.34375 305.688538 180672.125 308.224335 972706.375 325.24826 333187.0 326.23291 47981824.0 343.259003 1667553.25 END IONS BEGIN IONS TITLE=CCMSLIB00016340449 PEPMASS=343.27 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C11:0 (delta mass:168.1514) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C17H34N4O3/c1-2-3-4-5-6-7-8-9-12-15(22)21-14(16(23)24)11-10-13-20-17(18)19/h14H,2-13H2,1H3,(H,21,22)(H,23,24)(H4,18,19,20) INCHIAUX=SZZDVPLAUAYASY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340449 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340449 SCANS=2044 55.018375 7633.645508 55.054756 13510.166992 57.034 11364.000977 57.070362 12079.163086 60.044777 5140.599121 60.056122 18424.605469 62.060532 4107.877441 67.054626 29968.953125 69.033806 2451.92334 69.070198 25126.761719 70.065468 85725.125 71.049362 20637.751953 71.085884 11935.935547 72.081108 7966.720215 79.054443 29502.298828 80.049461 4337.786133 80.057716 2438.054199 81.0336 4396.591797 81.070007 44670.902344 82.065308 17225.982422 82.073318 2459.25415 83.049202 8419.514648 83.068398 4521.347168 83.085732 13318.80957 84.080811 7742.306152 85.02861 3196.193848 85.064796 6264.569336 85.101326 8263.538086 86.096329 2364.419434 87.044044 9225.161133 88.075623 3218.485352 91.054253 33678.6875 91.730667 1753.366577 92.057755 3196.606201 93.069878 36930.421875 94.065125 4057.385986 94.073372 3561.656738 95.049004 16333.071289 95.060585 2303.265137 95.068581 4139.651367 95.085579 46291.441406 96.088577 2416.123291 97.064766 10989.676758 97.07605 5316.150391 97.100937 3697.940186 98.060074 4281.892578 98.681702 1903.955322 99.04425 3222.27124 99.080322 4721.184082 101.022705 1959.96814 101.059898 3168.821045 105.062973 2606.361084 105.069977 41932.011719 106.073311 3391.38501 107.049042 14462.728516 107.085594 21212.791016 109.064629 16833.46875 109.101196 18540.123047 110.070816 1878.470459 111.044312 3738.077393 111.080467 6025.883301 112.075531 4281.089355 112.08696 43037.175781 113.059395 4184.511719 113.070969 11409.298828 114.102562 16556.162109 115.03904 2146.627197 115.086685 45411.941406 116.070572 63712.503906 117.069733 30705.166016 118.073219 2623.041748 119.085487 33409.902344 121.064972 22336.546875 121.10128 16973.642578 123.080391 11778.960938 123.116776 3161.640625 125.095871 2815.078613 127.075554 2472.077148 128.061676 3103.515625 128.143677 3627.176025 129.069885 27545.609375 129.146454 3067.764404 130.086441 5791.737305 130.097488 14588.228516 131.049332 4606.802734 131.085541 41366.480469 133.064926 12415.410156 133.101288 27335.996094 134.09613 5696.248047 134.105133 2428.018799 135.043839 2285.973145 135.08046 16221.164062 135.116623 9329.897461 137.06015 4546.479004 137.095993 6876.793945 141.069901 14967.048828 143.07016 4807.538574 143.085648 32755.710938 145.065063 12886.630859 145.101105 27734.417969 147.080322 20582.847656 147.116577 12924.111328 149.09639 17199.056641 149.132477 2649.627441 151.075165 4028.29126 151.111664 8314.822266 153.069656 3159.87793 153.091202 4176.15918 155.085403 19386.277344 157.065094 3672.261475 157.099472 19671.023438 158.092453 170915.109375 159.080353 17210.96875 159.117081 16974.830078 161.096313 11776.904297 161.132477 8890.467773 163.075394 5297.81543 163.111679 8795.444336 165.069748 3033.223145 166.927277 2058.898193 167.085648 12600.240234 167.125854 2865.670898 168.092804 3222.955566 169.101395 25284.603516 169.159058 8172.327637 171.080704 9746.375 171.11673 21410.681641 172.108078 4335.599609 173.096695 11014.704102 173.132523 14848.916016 175.119385 102309.554688 175.144485 4578.605957 177.091553 5637.604004 177.127335 5472.237793 179.106323 2496.464355 181.100769 19543.988281 183.080551 5669.54834 183.116623 21238.083984 185.096375 15592.702148 185.132202 26327.669922 186.184784 9039.900391 187.095505 2879.468506 187.111542 16788.3125 187.148315 10351.125 189.090698 3801.402344 189.127274 9525.953125 191.106873 2384.48999 193.101349 2949.694336 193.121826 2678.80249 193.158417 4994.506836 194.162186 8395.260742 195.117386 18380.1875 197.095261 5979.597656 197.132492 15905.416016 199.111908 15265.197266 199.148209 11553.583984 201.093674 2274.191895 201.12738 9319.745117 201.163528 3199.876953 203.106293 2406.397217 205.101578 3579.219971 205.122101 4309.182129 207.117188 7284.016602 209.096649 3235.474365 209.132812 15976.041992 210.13916 2730.477295 211.111435 5884.854004 211.148315 13456.873047 213.091461 3405.526367 213.127258 13127.389648 213.16394 4843.873535 215.143021 11078.825195 217.12262 4130.022949 219.116531 6577.378418 219.138031 5241.889648 220.389084 2045.818115 221.133377 4916.456055 223.112427 4872.728027 223.149231 11370.921875 225.127045 6228.822266 225.163589 5710.401855 227.107758 3959.324951 227.143219 7922.652832 227.178986 4137.262207 229.121918 2390.157227 229.158615 5296.153809 231.13739 6878.844238 233.134155 3227.491455 235.1492 4821.935547 237.12767 6630.713379 237.16394 10697.976562 239.143326 5123.20166 240.232788 4613.55957 241.122589 3162.661865 241.158859 8632.167969 243.137802 3621.531494 243.175079 2501.436279 245.153198 4585.334473 251.143845 4668.632324 251.179718 10064.55957 253.158524 5367.896484 255.137482 6346.123047 255.173691 9602.725586 257.153534 3787.749756 259.170319 2862.924805 261.163849 5162.185547 261.188507 2676.188721 263.178864 4471.131836 265.193939 8195.695312 265.226959 2787.079834 269.156982 4238.444824 269.18988 9360.297852 271.168854 8116.328125 273.149384 4418.549316 279.174652 12233.303711 279.209656 4696.645996 280.238037 3746.645996 281.188782 2607.000488 283.171509 3079.650635 283.205841 5615.767578 283.23822 17550.369141 284.221863 57206.546875 285.56958 2662.07373 286.465424 2126.294678 287.162537 2959.078613 289.19458 8565.288086 297.184875 23745.052734 297.220734 5207.26416 299.200439 5491.191406 307.206268 22240.982422 307.240662 3462.316162 315.231323 3757.777344 325.216705 72625.265625 325.258362 12404.798828 326.244263 55503.625 343.227417 113907.40625 343.270477 433381.78125 344.224518 3477.323486 344.270172 3383.748291 END IONS BEGIN IONS TITLE=CCMSLIB00016340450 PEPMASS=343.278 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C12:0 (delta mass:182.1705) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C22H34N2O/c1-2-3-4-5-6-7-8-9-10-15-22(25)23-17-16-19-18-24-21-14-12-11-13-20(19)21/h11-14,18,24H,2-10,15-17H2,1H3,(H,23,25) INCHIAUX=MKNMHNBIWPBTTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340450 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340450 SCANS=2045 55.018524 10877.882812 55.054825 61147.160156 55.057335 3142.203613 56.050201 12606.631836 57.034069 29593.732422 57.070423 258626.1875 58.073879 2812.82666 59.049686 20049.972656 60.04491 199816.0 61.028992 2939.313965 67.054649 171581.234375 68.057816 2789.631348 69.034035 12157.848633 69.070282 347560.71875 70.065536 36043.460938 70.073799 4638.647949 71.049683 28347.478516 71.085915 90402.5625 71.08947 4460.294434 74.060356 19617.476562 75.044571 2501.407471 79.054504 36017.960938 81.070122 241524.125 82.073624 5767.706543 83.049377 10422.894531 83.085724 247531.359375 84.044746 4503.472168 84.089188 3845.452148 85.064987 36168.660156 85.101288 63696.511719 85.105988 3373.836426 86.096291 8953.927734 87.08049 3808.671631 88.075722 10456.300781 91.054108 20409.109375 92.070786 37561.8125 93.070007 78704.15625 95.049545 4524.489746 95.085609 305653.5 96.088913 11053.87207 97.065041 29646.050781 97.101288 166388.625 98.104523 3264.868652 99.043808 9026.191406 99.074677 4344.655273 99.080513 53518.15625 99.77253 2346.043457 100.075653 26899.710938 100.082451 2800.719482 101.059807 9737.107422 102.055191 16507.964844 105.069809 20812.759766 106.086235 13803.073242 107.085594 121578.71875 108.088791 3282.040283 109.065025 15465.401367 109.10125 242240.796875 110.104713 9962.623047 111.080376 42680.96875 111.085815 2693.763672 111.116867 65415.855469 112.083755 3391.231201 113.096169 37264.175781 115.076103 3568.655029 115.402771 2200.334717 116.267387 2445.959473 117.054955 39362.082031 117.069916 29498.558594 118.065414 10294.863281 118.086037 2939.428467 119.085609 37603.40625 120.088547 3785.225342 121.064934 3948.439941 121.10128 88244.867188 122.104836 9502.322266 123.080513 22035.0 123.116859 135624.8125 124.120338 3878.782959 125.096245 117780.304688 125.132423 17948.138672 126.099991 4138.612793 127.07547 13634.181641 127.111855 139681.015625 129.091507 2968.899902 130.065521 4971.176758 131.085342 17007.960938 132.081131 22847.863281 133.085175 3456.905029 133.101212 61545.597656 135.080627 37041.519531 135.116928 126034.632812 136.120407 3193.031006 137.096176 25090.714844 137.132309 33474.433594 139.075577 4923.422852 139.111893 26956.140625 141.090912 22713.326172 141.12767 14547.09668 143.073303 11937.182617 143.107117 5737.245117 144.080933 5799957.0 145.084305 211316.796875 145.101074 23612.111328 147.116852 35175.1875 149.096359 13492.811523 149.13266 35153.949219 150.137344 3265.423584 151.112366 22159.671875 151.148224 19401.453125 153.091202 35317.246094 153.127609 57625.730469 155.106705 45568.351562 155.142776 4373.555176 157.085648 12079.975586 157.159225 33562.019531 158.094986 3685.411377 159.101837 25279.931641 159.116486 10639.305664 160.120056 3477.227051 161.107513 596355.5625 161.132523 21376.025391 162.111282 21906.578125 163.111954 25450.011719 163.148407 17417.769531 165.127945 16232.253906 165.163376 2921.04126 167.106445 10650.220703 167.143188 3945.346191 169.122375 37485.488281 171.101578 10956.338867 171.116379 3641.212402 171.138519 10217.602539 171.174591 99466.898438 172.075378 14699.510742 173.11734 70651.78125 173.132446 23109.53125 175.097168 5802.294434 175.148544 4374.311523 176.681763 2667.946777 177.12767 3556.337402 177.16394 11452.941406 179.143082 5705.547363 181.12294 12430.507812 181.158936 5865.566406 183.137955 5818.222168 183.174393 15640.483398 184.073685 26346.546875 185.11763 3200.365967 187.133041 114995.09375 187.147354 8609.623047 189.112488 11839.264648 189.164032 9709.995117 191.142548 4971.644043 191.18074 3385.954346 193.15921 5472.334473 195.137253 4131.407227 195.174652 4102.245605 197.153641 4365.762207 199.169739 5156.436523 200.201004 87616.320312 201.148758 38900.328125 201.165024 4621.141602 209.153656 3444.6604 215.164169 83158.109375 215.182785 5131.745117 216.166199 2883.412354 217.14357 49490.507812 219.211151 4460.087402 226.216843 28654.597656 229.177933 3519.699951 231.158249 5336.041992 233.189529 3271.226318 233.226395 19024.566406 243.212692 19604.951172 245.172836 18031.621094 249.257721 3260.852783 251.199753 2698.429443 251.237885 3089.528564 254.284927 26606.443359 261.221497 53197.371094 263.201202 22835.113281 263.226349 3408.191162 264.269562 18502.685547 266.284027 260575.5625 278.220795 19886.615234 278.24704 2812.404785 279.23172 202758.625 280.235077 14811.808594 284.294647 157644.5 295.22644 3937.372559 296.230164 24576.193359 297.204651 17522.363281 297.237976 2913.93335 298.212189 4641.155762 299.21991 3329.275146 302.304535 15089.713867 306.24585 2638.76001 307.26239 20164.916016 308.266449 5272.186523 308.294739 87862.359375 314.247375 3308.000244 325.273804 18096.552734 326.247253 206735.265625 326.30484 287711.40625 327.251099 22881.132812 342.27182 5062.027832 342.313812 21569.046875 343.222961 32344.611328 343.27359 196435.1875 343.311279 405286.375 344.223694 10490.0 344.275391 16430.515625 344.315216 86148.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016340451 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C13:0 (delta mass:196.1831) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C19H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-15-18(22)21-17(19(23)24)14-12-13-16-20/h17H,2-16,20H2,1H3,(H,21,22)(H,23,24) INCHIAUX=OBBLHSHMSOXQJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340451 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340451 SCANS=2046 53.039253 1499.911865 53.899944 1179.167725 55.01841 10630.271484 55.05476 18542.164062 56.049988 4879.116211 57.022343 1511.180786 57.034061 12854.486328 57.070408 23637.929688 59.049839 1432.358154 60.081264 3415.850342 62.060436 4102.944336 67.054634 49382.402344 69.033768 5555.335449 69.070221 32306.570312 69.229187 1476.646729 70.065414 4062.515625 71.049507 13287.393555 71.085777 19603.462891 73.028763 3110.165771 73.065086 1669.206055 79.054405 41560.007812 79.058792 2807.347412 81.033569 5374.040039 81.070045 61889.804688 83.04921 10557.427734 83.08564 20358.818359 84.080933 741267.4375 85.028519 57436.894531 85.064804 10240.203125 85.101395 9437.905273 86.031738 13814.375977 87.044075 13299.195312 91.054253 42962.539062 92.057373 1774.369019 93.069901 53399.964844 95.049164 17661.197266 95.085548 46916.941406 97.064842 19250.089844 97.10125 16428.621094 99.04393 2904.890137 99.080452 8729.276367 101.023628 4126.141113 101.059685 4952.027344 101.107529 12326.341797 102.091118 3213.499268 105.062958 2350.381836 105.069969 45635.839844 107.049225 20428.789062 107.078224 3020.198242 107.085487 36669.511719 109.064957 25341.400391 109.101295 33416.058594 111.044159 4731.710449 111.080505 9664.646484 111.091797 2855.710205 111.116951 2044.797729 111.708496 1515.504761 112.075935 10550.269531 113.059677 7817.716797 113.096008 2351.869385 115.038918 7291.842285 115.054604 3595.152832 115.075188 3691.328369 117.061989 3282.654541 117.069916 44760.039062 118.074051 1890.019653 119.049194 3469.283691 119.085693 37061.226562 120.088936 2372.898193 121.064857 17392.03125 121.101166 21674.365234 123.080505 13240.770508 123.116821 15152.689453 125.059692 3015.579834 125.09623 5251.424805 128.061859 5754.756836 129.069946 46568.605469 129.102264 343769.21875 130.086319 230504.734375 130.096512 3016.597656 131.049484 4926.169922 131.075806 4164.046387 131.08548 61346.792969 133.06485 17843.740234 133.101135 32519.466797 135.080505 21857.087891 135.116638 11500.74707 136.083817 2044.615845 137.059555 5833.697754 137.096008 18370.421875 139.111786 2084.802002 141.069839 21916.041016 142.077637 2910.196045 143.070175 10693.768555 143.085495 38841.109375 144.091644 1893.150146 144.102158 4037.731445 145.064758 14752.920898 145.101151 39060.628906 147.08078 21099.103516 147.112778 145204.546875 148.003632 3518.032471 149.060028 2213.914795 149.096283 19213.6875 149.132477 6366.585938 151.075638 6155.806152 151.112213 6432.612793 153.091064 3325.27002 155.08551 29831.353516 157.050247 2861.586182 157.065033 4423.372559 157.101257 36268.894531 158.105789 1843.031738 159.080597 22990.302734 159.117065 24341.0 160.088013 1790.169434 160.121567 2004.335205 161.060745 1897.696167 161.095932 16090.206055 161.132202 8848.178711 163.075348 3078.60376 163.112213 8731.6875 165.069611 2865.931152 165.090897 2863.135742 167.085403 17032.158203 169.086746 2289.204102 169.101273 39901.621094 170.105942 1997.450073 171.080597 8408.416016 171.117126 29242.574219 172.08429 2102.108643 173.096207 17878.273438 173.132828 20074.613281 175.075058 2075.544678 175.111832 13298.436523 175.148178 5784.296387 177.090698 4934.341309 177.127167 6259.414551 179.085739 4428.058105 179.106674 4936.82373 179.143387 2864.786865 181.101273 24915.126953 181.158325 2313.456055 182.107864 2808.552246 182.162674 3283.140869 183.080658 2442.53833 183.116943 30031.462891 184.122772 2394.23291 185.09613 19537.460938 185.132584 45963.347656 187.075775 2229.405762 187.111862 21398.201172 187.14827 12959.691406 188.118942 3539.156006 189.090851 2304.606201 189.12793 14406.101562 189.163574 3739.407959 191.106644 3315.189209 191.143524 5479.200684 193.101593 6724.477051 193.121689 3381.260742 195.117004 22258.462891 196.206589 2040.549072 197.096039 7893.957031 197.132416 23869.673828 199.111679 14213.954102 199.14859 16262.442383 201.090042 2566.759033 201.127594 16555.835938 201.163483 4706.600098 203.107162 3983.06958 203.142685 5294.035156 205.102127 3970.556641 205.122665 5050.936035 207.11705 10433.905273 207.137115 3567.67041 209.096344 3039.435547 209.133011 17468.408203 211.111572 5467.00293 211.148285 15655.611328 212.155548 2001.457397 213.127777 22782.498047 213.163559 8870.78418 214.216919 3576.755615 215.107117 4558.093262 215.144379 9410.688477 215.179459 3525.817139 217.083435 1893.759888 217.122406 5869.470215 217.159149 3958.812256 219.117065 6306.928223 219.136612 2272.436279 221.132996 6000.611328 223.112183 4091.876465 223.148621 16219.298828 225.128525 10619.9375 225.164246 8803.742188 227.107834 4041.976807 227.144089 13272.539062 227.179886 8646.30957 229.123215 6755.242676 229.158371 6691.427246 231.137863 8895.139648 233.113159 13303.258789 233.135437 3906.238037 233.152802 2401.237061 235.094131 45040.34375 235.148712 4613.085449 237.127563 7129.573242 237.163895 12604.708984 237.222321 1818.772095 239.143112 4149.070312 241.123718 4065.256836 241.158813 10349.290039 243.138016 3740.667969 243.174469 2721.600098 245.116974 2099.511475 245.153946 4658.568848 251.142532 5342.381836 251.179825 10499.490234 253.159424 8668.84375 253.196564 2413.168457 255.138306 4881.881836 255.17453 12880.442383 257.153137 3899.033447 259.169556 4495.763672 261.163544 6664.95459 261.187531 1833.033691 263.180389 4187.98877 265.165466 2060.387451 265.194611 11442.145508 269.154175 5690.496582 269.190002 10092.450195 271.169678 14278.37207 271.207855 2165.230225 279.174591 12516.446289 279.210693 9020.375977 280.263672 48529.125 281.189514 1987.642212 283.167816 2277.398926 283.2052 5832.84668 284.194183 6441.140625 284.222748 4081.688232 285.187164 4374.692871 289.19574 9718.068359 297.185608 22398.660156 297.220825 10029.777344 299.165985 3441.52417 299.201355 6624.655273 307.206024 27139.990234 307.274323 12201.856445 315.232758 4638.055176 325.177795 12980.569336 325.215485 93159.351562 325.281372 17038.599609 326.269928 12280.291992 329.563843 2534.990723 329.664246 2592.752441 343.188293 257949.5 343.227264 160959.125 343.296448 245872.6875 344.191101 6340.604004 344.227966 2766.754883 END IONS BEGIN IONS TITLE=CCMSLIB00016340452 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C12:2 (delta mass:178.1361) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C21H29NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h8-16,19H,2-7,17H2,1H3,(H,22,23)(H,24,25) INCHIAUX=ONTXBRONMWLYEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340452 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340452 SCANS=2047 50.522335 3936.998535 55.054783 26794.330078 57.033985 10814.625 57.070419 12637.021484 63.977489 3197.263672 65.038956 4038.424561 67.05468 274427.34375 69.070297 47466.4375 69.384491 3556.885254 70.464485 3336.676025 71.049469 36504.382812 71.086067 4565.290527 72.022949 3833.024902 72.080948 5063.108887 79.054344 24471.273438 81.07016 191397.8125 83.049416 11329.835938 83.085732 37222.183594 84.044662 26831.455078 85.065063 16550.064453 91.054428 81625.46875 93.069946 38936.542969 95.049057 12981.169922 95.085693 381114.84375 97.065056 9598.075195 97.101372 18239.037109 98.060394 8017.88916 103.054115 20386.28125 105.070114 52399.820312 107.049408 13394.889648 107.085495 30842.878906 109.065163 9527.291992 109.101433 110365.757812 110.060143 8075.79834 111.080719 10752.101562 111.117355 6777.039062 112.770439 3426.864258 115.291512 3897.225098 117.069893 20655.125 118.086655 3671.816895 119.085762 78511.34375 120.080978 2523994.5 121.093643 3803.364746 121.100899 21158.740234 122.026855 6184.919434 123.080894 5149.991699 129.069672 7679.128418 131.049408 50273.28125 131.08548 7423.497559 132.102585 3447.080078 133.101379 49821.046875 135.116913 20995.431641 137.096344 6289.204102 137.132401 12503.939453 141.069977 34140.308594 143.086044 7860.958008 146.06012 60609.90625 149.059998 55028.453125 150.058716 7803.650879 151.148331 18692.416016 155.085831 13100.668945 161.132858 176547.3125 166.086563 1894245.625 174.091492 38997.574219 179.143387 73640.664062 183.081482 9808.563477 186.091904 44399.808594 188.107315 7219.683594 192.065628 11966.179688 206.153305 5369.916504 207.681519 3899.564209 239.180313 21974.710938 245.151428 17666.921875 260.163696 8633.776367 281.190674 8776.007812 298.217102 808377.375 302.212738 11165.774414 326.212524 13944.794922 344.225769 1003304.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016340453 PEPMASS=344.243 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C13:0 (delta mass:196.1831) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C18H33NO5/c1-2-3-4-5-6-7-8-9-10-11-12-16(20)19-15(18(23)24)13-14-17(21)22/h15H,2-14H2,1H3,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=KCLYIGNKWFSIRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340453 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340453 SCANS=2048 52.971474 6684.282227 53.003208 7202.762695 53.100582 7074.859863 53.440506 7184.139648 54.579983 7397.836914 55.055202 11328.086914 55.440815 7562.477051 56.050343 210334.40625 57.034386 12188.486328 57.070755 168191.859375 67.055069 65567.859375 68.997971 12703.087891 69.070717 63564.679688 71.013557 246194.671875 71.050026 6825.839844 71.086334 228350.3125 72.406441 7800.291016 75.631012 8132.020508 79.054901 8111.601562 81.070595 161472.703125 83.086166 34565.34375 84.04512 5634172.5 85.029106 344195.1875 85.065628 8982.763672 85.101875 123105.742188 94.427414 9489.685547 94.554474 7999.230957 95.086174 198580.71875 97.028091 10653.363281 97.101746 17610.853516 99.04467 54253.640625 100.039871 114245.757812 102.055542 3933245.25 107.085991 14735.024414 109.101715 15612.204102 111.08065 8476.188477 113.060257 94960.664062 119.085945 10773.477539 121.598091 8548.688477 127.075989 46215.363281 128.034485 13621.639648 130.050247 12591198.0 132.542007 8863.53418 135.117111 13453.294922 137.132767 43595.296875 139.820084 7614.432617 148.060715 1586304.375 155.143234 215618.53125 157.820221 8227.676758 158.436295 9056.595703 161.922684 8542.913086 161.929504 8084.09375 197.154099 7918874.5 214.180573 919460.5625 220.666092 9802.054688 252.19603 99789.164062 280.191071 233962.296875 298.201721 1412729.625 326.196564 137733.84375 344.207428 232531.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016340454 PEPMASS=344.244 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aminoadipic acid-C12:0 (delta mass:182.1675) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C18H33NO5/c1-2-3-4-5-6-7-8-9-10-13-16(20)19-15(18(23)24)12-11-14-17(21)22/h15H,2-14H2,1H3,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=DPVKCWXIZQBMIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340454 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340454 SCANS=2049 79.054207 9798.380859 81.070084 137927.8125 83.085663 120644.046875 84.044525 2041140.875 85.028572 15039.280273 85.064682 9157.185547 85.101265 203813.015625 85.575966 2223.925049 88.075714 10322.765625 91.053558 2364.044189 91.610901 2321.974365 93.07 14382.267578 95.012421 3196.749512 95.085556 404913.5625 97.101265 48479.941406 98.060081 1115998.375 99.044037 5652.470703 99.080353 3591.952881 102.054955 52219.589844 104.672546 2296.77124 105.070473 6789.782227 106.086861 2506.668213 107.085709 25199.507812 109.064835 4492.514648 109.10125 466312.84375 111.044342 2949.337158 111.079933 2650.131348 111.117012 2348.176758 112.112198 3185.699463 113.023407 3845.371582 116.070648 4092211.25 117.054451 3238.394775 119.085289 9764.121094 121.101402 18610.978516 123.116859 74617.945312 125.096001 3075.050293 127.345131 2555.912598 128.347977 2365.4021 130.049957 4400929.0 131.085541 4499.316406 133.101227 9396.602539 134.080734 16871.507812 135.116776 17759.783203 137.096207 24823.876953 137.132599 4198.723633 142.847992 2233.001221 144.065643 1276005.125 145.049606 547506.125 145.101532 4742.936523 147.116959 13194.928711 148.112808 4708.942383 149.096191 3317.602783 149.121841 3068.108643 149.132065 16808.796875 155.106918 41273.5 159.080887 3156.010986 161.132935 5410.296387 162.076202 6004949.0 163.134659 2618.432617 163.148376 12352.850586 165.091278 13037.645508 165.164291 27576.041016 171.079697 5584.894043 172.083893 13200.084961 173.118683 5303.75293 174.127151 4521.045898 175.14856 10226.49707 175.580414 3006.815674 177.163895 4747.078613 179.106339 3377.572754 179.141068 2818.373047 183.174393 225934.078125 188.143875 10557.231445 189.148575 2797.445312 189.163879 11836.68457 193.086319 13468.662109 202.159958 2706.542236 203.179688 11054.537109 205.195801 2906.186279 207.173859 8781.103516 209.153793 3742.270996 216.175659 4085.960205 217.159866 3301.494873 217.196487 4821.376953 225.111465 2987.987305 229.196152 3270.378906 230.189178 5051.902344 231.173248 3197.390137 231.212646 4714.622559 235.168488 3684.327881 239.129745 4082.326416 244.207153 13846.413086 249.184967 16312.874023 258.221283 5379.183105 266.211151 9826.327148 272.237244 4531.460449 277.179993 8812.423828 284.293915 12273.459961 286.249146 3779.682129 288.29007 11755.921875 295.191498 25428.111328 298.23764 105221.609375 298.271332 4315.304199 302.210571 5326.050781 303.17514 27212.306641 308.296051 2808.345215 312.216736 11694.34668 326.233704 50961.320312 326.280273 5063.112305 327.30365 2315.030762 344.243134 375871.5 344.330475 5939257.5 END IONS BEGIN IONS TITLE=CCMSLIB00016340455 PEPMASS=344.253 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Citrulline-C11:0 (delta mass:168.1501) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h14H,2-13H2,1H3,(H,20,21)(H,22,23)(H3,18,19,24)/t14-/m0/s1 INCHIAUX=GUVMUYAUUJJHQM-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340455 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340455 SCANS=2050 79.05484 16357.086914 81.034836 5840.636719 81.065918 4150.797852 81.070457 76209.632812 82.074684 5501.394531 82.982666 1083.962524 83.050362 7094.994629 83.086136 22106.371094 83.859222 1469.709351 85.029427 2385.779541 85.065254 17595.404297 85.102257 1535.354004 86.097603 2122.375977 86.522423 1132.102783 87.045364 1425.65686 89.060318 31872.402344 91.05558 10668.512695 93.070274 32964.09375 94.074471 2410.548828 95.049637 13358.306641 95.080307 7595.37793 95.08596 140888.09375 96.090263 10218.753906 97.029709 1288.786743 97.065132 14529.130859 97.101639 17303.601562 98.868294 1193.505737 99.045509 15534.923828 99.080841 17231.960938 101.060791 2686.855225 105.03463 1873.2052 105.070137 10793.850586 107.050529 5740.602051 107.085915 32937.652344 109.066315 13517.935547 109.09462 2963.075195 109.101471 48404.4375 110.105896 5640.5 111.045586 5298.625977 111.080727 11926.235352 111.118019 2605.864258 113.060356 6027.664551 113.063759 5725.298828 113.071182 70840.210938 113.096489 9100.884766 114.055214 20800.914062 114.075737 2111.365967 115.079178 3446.503662 115.086815 42346.398438 116.072052 5331.72998 116.091278 1350.068237 117.048813 1208.666504 117.056305 6125.043457 117.07135 2960.812012 119.085686 16705.445312 121.064888 11575.947266 121.101479 28881.181641 123.045525 1830.727417 123.080711 24048.234375 123.11702 8643.124023 125.061226 5968.407715 125.096169 31499.140625 126.100159 2085.172852 127.076881 6459.058594 127.111633 10348.259766 129.056091 2106.865234 129.071243 5557.708984 131.05011 2515.513428 131.085709 12161.135742 132.090317 1469.807007 133.066772 6480.379883 133.077255 2737.275146 133.085999 23292.503906 133.101059 19590.849609 133.834763 1200.452759 135.080811 12635.167969 135.116776 14684.118164 137.059662 20224.007812 137.097763 16390.869141 137.133759 2781.018555 138.064407 2239.205811 138.101105 1803.255981 139.0755 13358.68457 139.111984 13551.040039 141.056061 1360.156738 141.090866 17443.445312 143.087189 5206.120605 143.108337 7646.431641 145.103027 13706.162109 146.105728 1363.952271 147.082199 8052.549316 147.116852 16967.3125 149.0616 1661.575562 149.096191 13908.198242 149.134415 5983.668457 150.101715 1611.918945 151.076065 8832.567383 151.112045 10935.368164 151.148132 40850.253906 152.153427 7022.51709 153.091232 10088.068359 153.128922 4866.886719 154.096298 1415.553833 155.072418 1297.936768 155.108704 12185.72168 157.08934 2298.506836 157.103134 8438.711914 157.123901 4513.771973 158.093704 1410.686279 158.155746 2921.572998 159.057983 8441.133789 159.076385 306809.25 159.119019 8633.472656 160.080017 19263.585938 161.085999 1373.160156 161.09819 8131.602539 161.134644 7472.355469 163.075729 8665.819336 163.111542 9818.672852 163.148941 4062.293213 164.080978 1921.774902 165.093094 5783.993164 165.129684 5351.839355 167.072418 2321.500732 167.106659 11134.849609 168.176315 2098.853271 169.075562 1244.341309 169.088211 5065.334473 169.123779 2221.314941 169.158768 12052.282227 170.162643 1921.51001 171.104523 3161.508789 171.119232 9183.845703 173.098236 5228.058594 173.119034 6395.25293 173.134903 7493.921875 175.076599 1884.262817 175.099045 3435.906982 175.113983 10120.168945 175.150803 5964.69873 176.105209 6335.557129 177.092407 4595.0 177.113937 4475.39209 177.12973 5838.955566 179.108765 6836.240234 179.144913 1707.027344 181.124207 3365.940674 182.054947 1646.834717 183.104034 7620.658691 183.118973 1401.206177 185.100052 1110.583252 185.118576 2168.382568 185.134064 2670.000488 186.185196 9588.709961 187.113617 2111.850342 187.150375 8226.305664 189.114471 14822.898438 189.129578 7691.312012 189.165634 1674.771362 191.070023 10599.396484 191.109299 6600.158203 191.144226 2421.929688 193.122345 14256.441406 195.10376 2128.80835 195.139404 1660.856079 197.11882 1710.100952 199.150116 5143.288574 201.166748 5218.935547 203.072479 2222.955322 203.109573 2472.189453 204.494156 1174.654175 205.124542 1826.123291 205.160782 1710.330811 207.106857 1378.478271 207.137711 8490.810547 209.119461 5151.96582 211.135483 5603.265625 213.165573 2718.155762 215.182297 1707.751587 217.123962 1703.484131 217.198578 6080.955566 221.155594 1282.415039 223.134491 2352.676514 226.216248 100106.90625 227.21991 9107.739258 231.140045 1565.562134 231.177139 1916.932861 240.231995 57639.640625 241.239395 7933.256836 245.192474 4571.622559 247.173019 5823.182617 255.177368 2227.235107 263.201263 11351.873047 265.183716 6616.542969 267.105804 2063.018799 273.184784 17540.796875 275.204468 3006.646484 281.085999 1412.05835 281.214539 2621.141357 283.243011 5456.343262 284.10321 1735.137939 285.115936 2481.115234 291.163971 4579.311035 291.195221 35503.488281 292.2034 6919.141113 293.21106 16461.109375 295.100555 1613.773926 299.094788 1604.537476 300.242828 9710.28125 301.110168 1782.883179 301.250702 1795.139893 309.172852 4215.249023 309.213257 13052.176758 310.217377 1453.512207 311.190094 4064.059082 311.226593 5616.311523 313.107178 17144.783203 314.11908 5866.519531 327.126587 1775.191406 327.229248 86882.523438 328.231934 21165.384766 329.200592 10421.301758 329.23645 2020.672241 343.297821 2955.739014 344.192047 4569.624023 345.136169 30492.6875 345.171967 26635.603516 345.210083 14920.53125 345.245056 1954.230225 345.278534 8684.198242 345.316681 20240.175781 346.136475 3984.723877 346.17395 5494.612793 346.20929 4843.963867 346.279968 4200.460449 END IONS BEGIN IONS TITLE=CCMSLIB00016340456 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C16:0 (delta mass:238.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C19H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)20-17(16-21)19(23)24/h17,21H,2-16H2,1H3,(H,20,22)(H,23,24) INCHIAUX=BFVRFWIQTACAPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340456 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346.321167 0.0 346.345612 7308.15332 346.37619 0.0 346.382294 0.0 346.388428 0.0 373.731384 0.0 373.738251 0.0 373.745087 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340457 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C16:0 (delta mass:238.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C19H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)20-17(16-21)19(23)24/h17,21H,2-16H2,1H3,(H,20,22)(H,23,24) INCHIAUX=BFVRFWIQTACAPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340457 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340457 SCANS=2052 79.05439 12574.631836 81.034027 2496.053711 81.070045 100128.6875 83.0494 2620.851318 83.085663 38168.917969 85.02832 3142.24707 85.064796 4800.67627 85.101334 39957.359375 88.039383 169253.765625 88.075798 3221.807373 89.059891 2939.400879 90.055298 2308.193359 91.054237 28672.808594 93.065254 1554.42981 93.06987 66737.359375 95.049156 6522.069336 95.085526 74879.5 95.091614 3663.059082 97.06456 2779.941406 97.095261 2934.149658 97.101242 26986.652344 98.09655 20064.210938 99.043907 2371.293701 99.080734 3686.718262 101.023369 8615.708008 105.069908 11679.157227 106.049881 1345477.75 107.08548 30844.421875 109.101189 102079.203125 111.080284 7991.633301 111.116844 6563.272949 113.059418 2200.316406 113.095886 5081.938477 115.038895 4512.450684 116.10704 26900.03125 117.069214 3168.041992 119.085594 47027.351562 121.101318 17037.382812 123.080711 3548.152832 123.10817 3732.230713 123.116791 56720.296875 125.059334 2205.95874 125.096169 6624.949219 125.132683 3354.860596 127.111656 50451.863281 131.085312 2446.126953 133.086105 2276.079102 133.101135 33460.289062 134.117447 36231.480469 135.080276 28916.751953 135.116745 9072.599609 135.826263 1932.553467 137.096207 27173.927734 137.132172 13702.136719 139.112137 2468.828125 141.127335 188063.84375 143.070496 2379.81665 147.116989 9569.742188 149.095947 4955.664551 149.132751 4656.735352 151.111862 16294.108398 151.149017 2953.07251 153.09079 16511.089844 161.132355 28731.408203 165.091507 5334.206543 165.12674 3232.029053 167.106674 10431.291992 169.122345 8226.748047 169.158646 5580.384766 171.101547 5282.183105 175.148041 7084.701172 179.143127 43598.828125 185.117325 15722.44043 193.121658 3484.27002 193.158691 26754.253906 197.153305 11736.81543 199.132187 2580.506104 203.177795 1925.281738 217.195297 4156.224609 231.210617 62831.21875 234.135468 2050.436279 239.236984 7720.241211 249.221329 294604.4375 252.266678 2391.61377 259.205505 7041.397461 269.248352 3378.259766 277.216278 256451.53125 280.263092 7172.472168 295.226929 140367.265625 309.242523 125098.226562 326.22757 3280.368408 326.268585 29657.939453 326.305878 22750.917969 327.253448 12980.712891 344.161591 2067.149658 344.226349 6544.515625 344.278259 15101.441406 344.32016 6877.364746 END IONS BEGIN IONS TITLE=CCMSLIB00016340458 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C16:0 (delta mass:238.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C19H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)20-17(16-21)19(23)24/h17,21H,2-16H2,1H3,(H,20,22)(H,23,24) INCHIAUX=BFVRFWIQTACAPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340458 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340458 SCANS=2053 79.054367 18069.169922 81.069916 471278.5625 83.085556 354657.46875 84.081223 6523.078613 85.064346 15556.574219 85.101166 473548.375 88.039261 2306299.25 93.069267 16767.257812 95.085419 779039.5625 97.101074 204718.578125 98.096527 25632.351562 99.079987 15452.27832 99.116432 20732.287109 106.049728 17330182.0 107.084938 14943.232422 109.101006 524536.875 111.116714 48016.488281 113.095665 9698.688477 113.132034 5375.633301 116.106949 14544.899414 121.100586 19520.123047 123.116669 198219.484375 125.132133 28008.277344 127.111198 51499.335938 133.100159 5878.989746 134.117783 16228.009766 135.079803 10717.517578 135.116714 5482.504395 137.132278 68032.265625 139.147934 7163.385254 141.127792 18424.929688 149.09639 7709.449219 151.111557 4979.005859 151.147903 27137.257812 153.090897 7623.392578 165.163803 18581.248047 167.106537 5883.559082 169.122726 7253.500488 179.180252 5471.943359 181.123764 4385.44043 185.117386 6948.98291 199.134018 3877.889404 221.226501 25202.582031 231.210968 6956.790527 239.23671 165146.65625 249.222183 12700.300781 252.268768 18162.402344 277.215759 18859.248047 280.263031 84522.195312 295.225037 16128.205078 298.207764 5159.484863 298.272522 22332.556641 309.24234 6223.228027 326.268799 363750.375 327.252533 69543.664062 344.279419 183087.28125 344.321411 7963.240723 END IONS BEGIN IONS TITLE=CCMSLIB00016340459 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C15:0 (delta mass:224.2139) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C19H37NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(22)20-18(16(2)21)19(23)24/h16,18,21H,3-15H2,1-2H3,(H,20,22)(H,23,24)/t16-,18+/m1/s1 INCHIAUX=UBHWLUKQCYTYNF-AEFFLSMTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340459 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340459 SCANS=2054 82.187813 1535.484253 85.399269 1364.085815 93.500679 1457.19165 94.656845 1335.779175 95.085648 3272.760742 102.054947 23491.90625 118.210304 1464.406738 120.065506 67475.75 139.803177 1318.679688 147.820801 1641.332642 303.188812 1803.672974 326.269684 1553.310913 END IONS BEGIN IONS TITLE=CCMSLIB00016340460 PEPMASS=344.28 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C16:0 (delta mass:238.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C19H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)20-17(16-21)19(23)24/h17,21H,2-16H2,1H3,(H,20,22)(H,23,24) INCHIAUX=BFVRFWIQTACAPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340460 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340460 SCANS=2055 81.070015 36741.960938 83.085625 27916.667969 85.101219 40968.339844 87.044151 1960.65918 88.03933 161627.203125 88.075729 61949.753906 89.059799 5544.452148 95.085518 58828.929688 97.101295 16183.59668 97.847168 1891.918579 98.096428 7878.729492 106.049873 1333955.625 106.08622 12477.676758 109.101219 31263.472656 111.116722 4337.197266 116.106949 6617.263184 123.116806 12772.292969 133.085617 4067.430176 134.117599 10338.388672 137.132324 6680.235352 151.148743 1773.167603 165.163879 2302.627686 167.624298 2330.722168 177.112549 1787.113037 239.237061 16009.348633 249.221252 2797.555176 255.232666 3556.165771 277.216125 2861.484863 280.263977 7037.074219 283.263519 27505.705078 298.273438 2803.618408 303.080261 3118.646484 309.241455 1964.303833 326.268951 31421.369141 326.306366 6631.337891 327.253357 5000.386719 327.351532 1882.870728 344.225159 3948.124512 344.279419 16292.790039 344.316833 26354.853516 344.353302 8200.663086 END IONS BEGIN IONS TITLE=CCMSLIB00016340461 PEPMASS=344.28 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C16:0 (delta mass:238.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C19H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)20-17(16-21)19(23)24/h17,21H,2-16H2,1H3,(H,20,22)(H,23,24) INCHIAUX=BFVRFWIQTACAPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340461 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340461 SCANS=2056 79.054245 46186.886719 81.069939 986652.0625 83.085579 753017.75 84.081039 16611.816406 85.064621 32742.941406 85.101181 1043014.5625 88.039291 4934311.5 93.069466 33190.09375 95.085457 1791888.375 97.101143 427124.53125 97.107368 20773.753906 98.096359 640441.6875 99.116844 58191.832031 106.049782 39511168.0 109.101074 982861.875 111.116867 111823.796875 113.132217 18560.042969 116.10688 746039.875 121.100449 22271.412109 123.116737 434359.78125 125.132187 69959.84375 127.110802 17736.25 133.100708 16523.556641 134.117447 1026398.125 137.132507 176917.21875 139.147797 25085.699219 141.127502 52673.742188 151.148438 56552.324219 161.132202 22927.332031 165.163589 33954.03125 193.159149 15943.969727 221.226547 60083.371094 231.21077 19044.634766 239.236877 362444.15625 249.221359 102158.71875 252.268768 70428.382812 269.245697 79196.109375 277.215607 87452.179688 280.263336 201333.65625 295.226715 37353.070312 298.273529 37727.605469 309.243439 42316.332031 326.268341 848140.625 326.305542 614563.6875 327.252563 167767.890625 344.279114 451522.375 344.31662 107686.070312 344.351624 25159.427734 END IONS BEGIN IONS TITLE=CCMSLIB00016340462 PEPMASS=344.28 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C16:0 (delta mass:238.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C19H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)20-17(16-21)19(23)24/h17,21H,2-16H2,1H3,(H,20,22)(H,23,24) INCHIAUX=BFVRFWIQTACAPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340462 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340462 SCANS=2057 76.749802 1992.778442 81.033447 2136.096191 81.069901 9993.758789 83.085602 5906.552734 84.469162 2152.257324 85.10125 2730.52124 88.039352 8206.927734 88.076027 2128.609863 91.054298 2283.910889 93.069786 6530.582031 95.048706 2753.114746 95.085495 15578.847656 97.10096 4287.974121 99.080544 11325.067383 105.069405 3473.261963 106.049911 50751.246094 107.085663 5227.728516 109.101082 7581.820801 111.080063 3392.070312 113.059525 5345.22998 121.101128 6062.855957 125.095909 3973.569824 131.085251 2301.959717 133.100845 4686.797363 135.116302 3609.519531 137.096664 5787.802734 139.112061 3333.265869 146.877441 2401.726318 147.116486 4956.838379 149.095978 3339.134033 150.365036 2487.063721 151.11171 14119.267578 155.106491 2675.932861 156.477722 2157.504639 161.133179 2551.368652 165.12706 3167.281738 192.452988 2417.703125 224.62796 2418.267578 245.189774 2439.73291 263.20047 41153.550781 281.210999 81492.007812 298.272614 4510.737793 309.242126 12377.425781 326.268738 4149.47998 344.217438 9683.131836 344.275848 2628.501709 END IONS BEGIN IONS TITLE=CCMSLIB00016340463 PEPMASS=344.28 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C15:0 (delta mass:224.2142) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C19H37NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(22)20-18(16(2)21)19(23)24/h16,18,21H,3-15H2,1-2H3,(H,20,22)(H,23,24)/t16-,18+/m1/s1 INCHIAUX=UBHWLUKQCYTYNF-AEFFLSMTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340463 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340463 SCANS=2058 75.044678 7412.706543 81.070068 148513.640625 83.085617 79791.882812 84.044655 64423.265625 85.064384 9296.154297 85.10125 84775.546875 95.085571 230546.84375 95.464348 9094.21582 97.101341 74419.0625 102.055023 2427783.75 109.101303 119452.039062 111.117012 75005.273438 118.890778 9024.358398 120.065598 6355212.0 123.116653 70657.664062 125.132751 32486.46875 137.132233 48145.519531 144.140671 9521.473633 151.148178 19679.416016 191.267288 9021.926758 201.493851 8440.796875 228.345581 9493.960938 246.524353 8373.337891 280.26474 45901.878906 282.244141 12280.533203 291.301636 9032.911133 298.273254 52854.492188 308.258972 12125.748047 326.269226 201958.71875 327.254395 9942.713867 333.405151 10506.904297 344.280334 105766.304688 359.928955 8417.205078 END IONS BEGIN IONS TITLE=CCMSLIB00016340464 PEPMASS=344.28 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C16:0 (delta mass:238.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C19H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)20-17(16-21)19(23)24/h17,21H,2-16H2,1H3,(H,20,22)(H,23,24) INCHIAUX=BFVRFWIQTACAPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340464 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340464 SCANS=2059 79.054436 2903.046875 80.823471 2223.495361 81.070007 158164.3125 83.085632 110262.789062 84.0811 3498.663086 85.046249 2206.960449 85.064728 7846.634766 85.097305 2938.962891 85.10125 174567.953125 88.039368 810629.375 88.075859 5024.62793 89.059914 3162.321289 93.069618 4028.888916 95.085526 270312.90625 97.101143 73066.726562 97.107384 2790.353027 98.096451 42276.417969 99.08017 3209.44873 99.116852 7322.011719 106.049873 6216280.0 109.101181 152339.234375 111.117058 15329.730469 116.107002 48337.0 123.116806 69705.25 125.132103 11543.458984 133.085968 3436.735352 134.117538 65836.085938 137.132538 28125.636719 148.380692 3352.004639 151.148041 10027.933594 165.163834 9003.523438 221.226562 11665.463867 239.236771 60968.085938 252.270325 8245.918945 269.248566 4198.685059 280.263275 32773.890625 298.27475 12455.711914 298.305389 2477.473389 326.269501 130651.484375 326.306183 37356.539062 327.218506 2876.009521 327.253021 23855.398438 344.232483 3518.266357 344.280182 85921.164062 344.316559 9038.917969 344.347931 14176.817383 END IONS BEGIN IONS TITLE=CCMSLIB00016340465 PEPMASS=344.28 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C15:0 (delta mass:224.2144) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C19H37NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(22)20-18(16(2)21)19(23)24/h16,18,21H,3-15H2,1-2H3,(H,20,22)(H,23,24)/t16-,18+/m1/s1 INCHIAUX=UBHWLUKQCYTYNF-AEFFLSMTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340465 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340465 SCANS=2060 75.014114 1338.828247 76.039642 3551.650635 84.141449 1673.713501 88.756958 1523.094849 89.059723 1753.657471 95.085602 2025.759399 102.054909 10308.879883 120.065575 23128.488281 134.081863 2286.195068 245.477066 1580.573486 303.191406 1667.017578 326.268494 2450.175537 353.145752 1539.768799 END IONS BEGIN IONS TITLE=CCMSLIB00016340466 PEPMASS=344.28 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C15:0 (delta mass:224.2145) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C19H37NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(22)20-18(16(2)21)19(23)24/h16,18,21H,3-15H2,1-2H3,(H,20,22)(H,23,24)/t16-,18+/m1/s1 INCHIAUX=UBHWLUKQCYTYNF-AEFFLSMTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340466 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340466 SCANS=2061 81.07016 2450.160889 102.054909 21351.697266 102.655846 1430.192871 117.984917 1353.690674 120.065529 56284.253906 122.297539 1882.875244 132.828949 1516.541382 153.64212 1601.593994 214.719589 1679.947388 262.092834 1480.201904 275.926392 1548.452759 303.148346 1673.262573 326.266785 2561.105957 328.941559 1512.860596 336.344482 1755.811401 END IONS BEGIN IONS TITLE=CCMSLIB00016340467 PEPMASS=345.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C9:0 (delta mass:140.1211) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H28N2O3/c1-2-3-4-5-6-7-12-19(23)22-18(20(24)25)13-15-14-21-17-11-9-8-10-16(15)17/h8-11,14,18,21H,2-7,12-13H2,1H3,(H,22,23)(H,24,25) INCHIAUX=MUQJZEQOTQOMFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340467 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340467 SCANS=2062 56.105026 1832.599609 56.878799 1862.449585 57.070827 2978.938721 60.758179 2172.312744 63.945488 2458.991211 65.394928 1920.531372 67.055214 9575.954102 70.066078 5270.772461 71.086464 2530.656494 73.276772 2080.068359 78.360847 1982.147705 81.070694 35063.480469 83.103256 2413.801514 91.774445 9563.461914 96.949776 2064.049072 97.102036 3925.997559 102.83625 2121.173096 115.319954 2260.739014 116.071075 4617.508789 123.11734 30244.134766 130.065536 30093.714844 132.081146 17132.582031 133.869507 2281.7229 142.723419 2229.640869 144.081207 14810.000977 145.368164 2208.53833 146.060516 82767.554688 149.621674 2064.431396 150.663223 2276.463135 152.433258 2288.776611 158.154694 2598.571045 159.092178 189603.46875 170.060501 15818.822266 187.087326 15173.960938 188.071213 497367.53125 205.097778 169568.296875 263.322723 2113.147217 281.201416 2469.69165 299.212524 37024.320312 364.716431 2296.333008 END IONS BEGIN IONS TITLE=CCMSLIB00016340468 PEPMASS=346.237 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C12:1 (delta mass:180.1506) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C21H31NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h10-16,19H,2-9,17H2,1H3,(H,22,23)(H,24,25) INCHIAUX=IBYMRGZEVNOWAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340468 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340468 SCANS=2063 55.054691 102146.273438 57.033836 3897.254639 57.070297 44581.988281 59.049652 12829.378906 60.416603 2956.203857 61.160694 3028.269043 62.455723 2719.268799 65.34304 3029.4729 67.054543 105079.609375 69.07019 72865.914062 69.073662 4380.842285 71.049385 12037.230469 71.085861 5737.827637 73.065086 17901.712891 77.038467 3222.597656 79.054359 104015.734375 81.070007 310435.21875 82.073387 4204.361816 83.049164 6305.218262 83.085739 90476.242188 85.064857 43447.191406 85.295471 3555.458008 88.527061 3643.615723 90.846375 4781.722656 91.054138 23133.376953 91.37088 3321.736816 93.069885 178518.578125 95.04892 5063.412109 95.085503 227931.28125 97.064774 154557.4375 97.101189 130510.09375 99.08046 12592.795898 103.053909 41481.425781 105.069809 13660.061523 107.049042 15975.634766 107.085449 279132.5625 108.089005 5257.755371 109.065491 3340.27832 109.101219 60498.988281 111.080368 30986.900391 111.116951 4622.040527 113.095284 5192.69043 119.085304 3908.470703 120.080757 4992935.0 121.084167 146521.828125 121.101128 359321.28125 121.77655 4298.881836 122.096382 7628.168457 122.104103 9883.1875 123.116592 18158.326172 125.038101 3227.216309 125.096016 13035.389648 126.858963 3327.644531 131.039032 4557.474121 131.049042 104695.859375 131.085205 4245.969727 135.116608 50139.449219 137.133469 3704.390381 145.101089 3791.681885 149.048172 4788.051758 149.059692 108515.179688 150.063446 3461.554443 161.132294 5606.104004 163.148163 393488.59375 164.150818 22139.025391 166.086288 4177019.75 167.089706 183141.65625 172.394547 3534.433105 181.158035 31450.525391 209.190063 19486.064453 241.109604 4063.14502 244.651993 7258.444824 262.180084 14072.431641 281.141968 5858.942383 282.146332 4221.412598 283.157776 12983.966797 300.231537 96965.289062 301.234833 5748.617188 345.259064 7326.892578 346.23761 299750.75 347.240784 19414.033203 END IONS BEGIN IONS TITLE=CCMSLIB00016340469 PEPMASS=346.278 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C14:1 (delta mass:208.1864) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(25)23-19-18-20-14-16-21(24)17-15-20/h12-17,24H,2-11,18-19H2,1H3,(H,23,25) INCHIAUX=AGAVNLZATSUTOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340469 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340469 SCANS=2064 53.039139 826.24585 55.016922 555.198608 55.018288 987.706665 55.05476 11643.97168 55.814224 753.457031 56.566364 626.830505 57.070389 21755.394531 58.073723 779.127869 59.069576 688.84259 60.044868 13891.402344 61.011066 7519.029785 62.060448 1259.388916 64.895393 621.816772 67.054619 19376.388672 68.057831 729.075623 68.901237 897.463623 69.070251 15157.399414 70.065491 80843.726562 70.073532 673.187134 70.937111 710.535278 71.0495 31054.792969 71.068771 1618.289795 71.085861 19492.707031 72.052803 1499.476562 72.081039 3120.175293 73.028633 716.674133 75.026505 1610.474854 77.757988 819.187195 79.054398 5581.830566 80.049774 1400.560547 81.067696 1216.344482 81.070122 33172.59375 82.073441 1570.205078 83.049377 1488.570312 83.085716 11791.732422 84.080864 1220.98877 84.089241 958.657654 85.064919 4676.222168 85.101372 12552.094727 86.096458 3371.032715 88.075821 6314.166992 90.034599 1630.000488 90.037323 43437.882812 90.879929 685.700134 91.054367 5932.490723 92.03302 1050.941772 93.069977 12348.208008 95.049248 937.40387 95.085663 37301.363281 96.089081 3244.433838 97.064888 3830.811768 97.101303 9518.820312 99.080582 4228.372559 101.04216 71299.109375 102.045509 3331.575684 103.037987 896.662292 105.070076 5942.897949 107.085732 8774.601562 107.089035 798.638306 109.065186 992.654907 109.101479 21414.369141 110.10482 3307.696289 111.080727 1334.018188 111.117104 4311.078125 113.060127 1157.65271 113.096298 4626.846191 117.070145 3837.16626 118.068817 109057.328125 119.05291 24990.671875 119.07235 6201.394531 119.085907 7338.795898 120.064865 1966.626465 120.089111 757.214355 121.065193 48122.300781 121.101555 10803.464844 122.104774 1359.75647 123.044411 4802.091797 123.080803 1656.903198 123.117149 13179.508789 125.096626 1200.429443 127.112091 1809.228638 128.115662 1072.773071 131.085968 5000.970703 133.101685 7694.623535 135.08078 3615.188721 135.117325 8038.205566 136.079666 152377.25 136.120834 1101.912964 137.082962 9029.398438 137.096451 2954.305664 137.133118 7070.811523 138.075455 5273.688965 138.091888 16620.839844 139.112381 1661.904053 141.127777 1411.801636 143.085861 855.321045 145.101547 1785.650024 147.117355 5964.725098 149.096512 3239.957275 149.132828 7034.914062 151.07579 896.565552 151.112244 1673.125854 151.148148 1462.46814 153.091278 943.46344 159.116821 1678.376587 161.132477 3838.496338 163.111755 1663.051514 163.148224 3664.830566 165.127747 2779.976807 167.106567 930.355347 167.14357 893.259766 169.122253 1439.05249 170.126572 994.777893 171.117355 1231.860229 173.117966 1060.466797 173.133331 1407.519531 174.127777 1884.282593 175.112244 771.939392 175.148254 1710.49646 177.128098 2857.790771 177.164047 1120.105225 179.143478 1832.279907 180.146988 1028.117188 195.138687 1260.835327 201.164825 901.786804 209.153854 1171.094116 219.2108 1508.541626 223.096329 1505.251587 224.703384 768.200867 233.226776 1167.617676 237.222107 800.725281 243.210632 4195.57666 261.221466 9132.870117 279.232452 22218.832031 280.235779 4575.636719 280.265137 2973.931885 293.24765 5423.93457 294.251831 1100.93811 298.274353 91132.8125 299.277802 20129.1875 302.283569 982.874268 305.209412 4236.305176 307.136566 1197.248291 311.164246 1030.499023 311.258209 5752.955078 311.274414 1096.87561 315.23642 5994.549316 328.267151 94788.921875 329.174988 2986.105957 329.250183 3749.966064 329.270325 21812.625 346.203552 1648.986572 346.237183 1410.161499 346.277863 20462.984375 346.310669 23915.751953 346.346985 3209.116699 347.160889 936.827332 347.219604 60776.859375 347.257843 4529.716309 347.279907 3345.102051 347.314697 6865.091797 347.341583 7125.567871 348.222382 10244.123047 348.254089 1602.017944 348.27066 1582.618408 348.289856 27081.486328 348.324371 8400.895508 END IONS BEGIN IONS TITLE=CCMSLIB00016340470 PEPMASS=346.311 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C15:0 (delta mass:224.2143) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NCCc1ccccc1 INCHI=InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23(25)24-21-20-22-17-14-13-15-18-22/h13-15,17-18H,2-12,16,19-21H2,1H3,(H,24,25) INCHIAUX=WPLZCKLJHIHESO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340470 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340470 SCANS=2065 53.038937 10199.84082 55.039158 3853.929932 55.054386 13766.208984 57.070175 209556.0625 67.054375 33441.414062 68.227287 21974.253906 69.069931 39100.714844 71.085594 123170.804688 77.038353 5573.625488 79.054276 45727.675781 81.06987 61744.273438 83.085388 25934.359375 84.341263 4005.109863 85.101212 71117.421875 87.608635 4425.682617 88.075722 6362.320312 95.04921 9835.753906 95.085602 78093.460938 95.714157 4460.536133 97.101273 11664.414062 103.05423 42212.617188 104.956047 8593.980469 105.069946 2599030.75 105.181015 6325.405273 109.101189 25078.529297 111.117126 6186.896973 119.085922 5215.745605 120.081078 6623.268066 121.101021 5138.11084 122.096405 1471011.375 123.116943 19377.640625 135.800537 3924.871582 146.096664 20460.580078 225.221085 11277.75293 242.248047 33394.8125 346.310883 1143410.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340471 PEPMASS=348.252 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C12:0 (delta mass:182.1658) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h10-12,14-15,19H,2-9,13,16-17H2,1H3,(H,22,23)(H,24,25) INCHIAUX=RKQUHHNIJVGMIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340471 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340471 SCANS=2066 59.116875 1196.082642 61.18544 809.173523 65.057587 931.063782 76.764748 927.446289 77.7724 1016.166748 80.358864 1132.75293 85.402946 1075.401855 120.081078 7858.495605 128.24556 1143.978638 166.085907 5889.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016340472 PEPMASS=348.253 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C12:0 (delta mass:182.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h10-12,14-15,19H,2-9,13,16-17H2,1H3,(H,22,23)(H,24,25) INCHIAUX=RKQUHHNIJVGMIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340472 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340472 SCANS=2067 55.054718 48113.59375 57.07037 445715.625 58.07386 6017.864746 59.822975 4939.245605 59.89378 5840.211914 65.510773 6051.019043 67.054634 101976.90625 69.070312 39962.121094 71.049629 12341.923828 71.085785 312704.4375 71.089653 10956.606445 74.096565 6636.359375 81.070053 190671.109375 82.073425 8713.378906 83.085785 91378.054688 85.064796 7417.313477 85.101257 225300.515625 90.841431 9530.858398 90.846619 14851.000977 91.054169 11452.957031 93.069901 30967.521484 95.085533 448057.71875 95.260902 6462.599609 97.101326 52245.277344 103.053932 112444.53125 107.049309 43528.007812 107.085526 9063.150391 109.101311 244417.984375 120.080818 13373781.0 121.084198 349592.28125 122.031151 6736.910645 123.117271 52797.246094 131.049164 240026.0625 137.13298 16231.660156 149.059784 345391.96875 155.143753 7512.508301 166.086349 9951770.0 167.08989 330105.5625 177.008026 10342.783203 183.174088 125319.085938 215.165268 12206.675781 220.657776 8115.123535 244.651321 14791.608398 249.247391 7597.684082 302.246185 69159.023438 347.333557 31097.474609 348.254425 44382.859375 349.183899 111403.789062 349.321686 15754.69043 END IONS BEGIN IONS TITLE=CCMSLIB00016340473 PEPMASS=348.288 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C14:0 (delta mass:210.1967) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(25)23-19-18-20-14-16-21(24)17-15-20/h14-17,24H,2-13,18-19H2,1H3,(H,23,25) INCHIAUX=NYSVWRDQFBYCQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340473 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340473 SCANS=2068 53.456093 1535.168579 80.947906 1798.069824 89.4842 1695.116333 90.976562 32687.546875 105.091515 1660.788208 115.090988 2094.511475 121.064789 39493.53125 138.0914 8708.107422 158.665283 1698.328979 207.435898 1842.546997 348.286957 3016.857422 349.18457 3600.971191 END IONS BEGIN IONS TITLE=CCMSLIB00016340474 PEPMASS=348.29 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C14:0 (delta mass:210.199) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(25)23-19-18-20-14-16-21(24)17-15-20/h14-17,24H,2-13,18-19H2,1H3,(H,23,25) INCHIAUX=NYSVWRDQFBYCQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340474 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340474 SCANS=2069 71.085831 46179.476562 81.070099 31300.041016 83.085762 4883.279297 84.802834 3258.553711 85.101379 35014.261719 89.864716 2933.213623 91.054382 66656.890625 93.070076 135653.875 93.07608 4849.516113 95.04924 34820.117188 95.085808 55995.933594 97.101463 4650.209961 103.054359 73251.078125 105.038101 3510.594238 105.044914 5635.367188 107.002441 4803.219727 109.101509 25888.484375 121.064987 2803641.5 123.11747 4670.134766 138.091553 766703.5625 163.519852 2894.202637 169.08609 5623.463379 211.205734 7253.050781 228.232559 14244.588867 322.56781 3483.980469 348.221924 11297.467773 348.290497 449544.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016340475 PEPMASS=348.301 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C16:1 (delta mass:236.2144) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C21H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)23-17-16-20-18-22-19-24-20/h14-15,18-19H,2-13,16-17H2,1H3,(H,22,24)(H,23,25) INCHIAUX=ZKJFHBVYAAEVTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340475 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340475 SCANS=2070 51.580585 1053.290161 52.697517 819.601196 54.361294 1014.648193 54.382786 898.682861 55.054802 1630.024292 56.965229 1397.019653 57.033813 1021.812866 57.070499 1191.669189 65.077759 971.861267 67.05439 2216.203125 68.049782 4894.86377 69.070175 2581.03833 71.085754 1001.65332 81.069954 1897.597046 83.060478 6984.294922 83.085495 1613.939209 95.060379 493895.875 96.057396 4527.053711 96.06356 28297.712891 107.085907 1089.745117 111.455009 1271.105835 112.086983 388928.09375 113.083763 1980.212646 113.090408 22176.240234 121.101845 1244.583862 136.06189 6622.98291 144.694244 1179.829712 145.547729 1155.341553 183.174362 1190.261475 184.072708 1784.546631 190.046616 1083.76355 217.963684 1032.179321 330.289429 11719.761719 331.292938 6638.710449 336.570099 12466.912109 337.071259 1802.380615 345.576813 4971.269531 348.300812 363509.09375 349.194122 1970.861084 349.303894 112125.101562 350.236328 1550.280884 350.307709 8770.198242 356.117828 1104.280273 END IONS BEGIN IONS TITLE=CCMSLIB00016340476 PEPMASS=349.23 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C12:4 (delta mass:174.1113) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCC=CC=CC=CC=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C18H28N4O3/c1-2-3-4-5-6-7-8-9-10-13-16(23)22-15(17(24)25)12-11-14-21-18(19)20/h4-10,13,15H,2-3,11-12,14H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21) INCHIAUX=BGSXQPJQOBIRSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340476 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340476 SCANS=2071 54.681572 1747.58313 55.054516 10600.21875 56.049809 35701.683594 58.065491 3012.218506 60.044689 75336.976562 60.055908 214897.546875 60.08091 1917.111206 61.010971 10474.916992 62.060295 8643.541016 69.045097 2240.205811 69.069992 3539.752441 70.028992 8267.709961 70.065231 450179.5 71.049171 4559.42334 71.068634 3363.373291 72.044411 2601.190918 72.080841 146950.71875 73.084068 18082.208984 74.060043 61729.640625 75.026611 1799.007935 77.47316 2070.171143 81.020943 1879.064941 81.033348 2902.876953 82.065262 4645.335938 83.06041 11749.089844 84.044403 66072.875 84.080826 259226.3125 84.232368 1928.354736 85.047722 10019.057617 85.084137 19154.599609 86.096397 77013.953125 86.993683 1876.304077 87.055367 24823.121094 87.09977 25782.839844 88.039299 16157.761719 90.054886 9739.162109 93.04435 2013.151367 96.044548 2250.882568 97.075844 3019.776367 98.02317 2299.22168 98.059814 8306.588867 98.0961 2486.398438 99.054901 2387.452148 101.070717 13383.800781 101.10743 8053.464355 102.054993 37323.175781 103.058266 7932.525879 104.052986 21843.113281 104.070351 1873.832886 104.107033 2305.93335 106.049873 11837.811523 110.07135 41515.78125 111.567802 2017.958984 112.039368 3233.633789 112.075516 7398.591309 112.086952 34155.84375 113.071045 10605.802734 114.10273 9630.228516 115.050301 14960.699219 115.08651 13207.021484 116.034691 2053.898926 116.070641 216644.453125 117.065826 7885.15625 118.086159 13660.304688 119.081047 3013.575928 120.065338 11222.294922 121.069527 1929.857178 126.055344 8186.796387 127.086777 26801.769531 129.066223 15766.192383 129.102249 127364.671875 130.049942 23311.21875 130.05983 4008.112793 130.070267 3622.171143 130.086258 90713.539062 130.097427 82886.414062 130.105972 7525.422852 131.081131 3899.579102 131.089722 3237.525146 132.076584 10917.398438 133.034256 4159.052246 133.060928 8633.040039 134.019424 2017.951782 136.061737 3815.697266 137.06546 4635.687012 139.08606 2175.042969 140.056229 2471.408203 140.070541 7883.758789 141.074722 4174.136719 143.045288 2358.993408 143.082047 2607.143311 144.085541 2438.068848 145.060822 10118.513672 147.076645 15399.279297 147.112793 78339.9375 148.060547 4685.169922 148.115479 2976.644775 149.117096 2260.633545 150.091858 3033.513428 153.101639 2416.301025 155.081467 3225.131836 157.060944 20389.300781 157.097351 4238.321289 157.108322 17956.939453 158.016113 1914.608887 158.092377 91227.1875 159.076492 11722.143555 159.11293 11869.912109 161.09314 2308.5354 163.071671 3083.069824 167.080719 3104.017822 170.043625 2183.335938 171.076309 2770.98291 173.092422 11767.583008 173.128662 9525.574219 174.131531 10490.02832 174.896255 15358.825195 175.119034 1385441.875 178.060501 2506.630859 180.904282 3394.595215 181.061111 2336.856445 182.091095 1903.122437 183.113281 2665.686279 185.092636 8006.669434 185.960327 3982.708496 187.108047 8653.151367 189.086975 7405.20459 201.123749 4905.702148 201.933853 14423.647461 202.126495 12410.981445 203.066574 4442.077637 203.085464 4223.128906 203.103195 4745.234375 204.105911 2423.736328 205.120499 2161.450439 212.064636 7837.492188 212.105942 2537.088379 213.072266 3056.607422 214.09256 4754.635742 215.139343 2072.18457 215.963867 2802.310059 216.09819 3499.542725 216.141205 11444.097656 217.08165 11810.575195 218.033813 13352.270508 218.08609 4329.755371 218.149902 8611.174805 226.118439 4327.760742 229.118607 7200.145508 229.978668 2639.133301 230.117065 12960.222656 230.143997 2548.190674 231.098755 2649.755859 232.103226 35620.679688 232.138657 6559.404785 234.14476 2041.894531 244.133743 13529.174805 245.125671 2576.295654 262.140472 2799.44043 262.409729 2187.594727 295.163025 3502.578125 303.122864 18826.462891 305.082703 3591.410645 305.117676 1765.470947 313.149719 2627.699463 331.12323 7219.967773 331.163574 11931.518555 338.403534 1838.018555 349.089478 14256.910156 349.180328 145066.609375 349.666382 3161.817871 370.995392 1804.75354 END IONS BEGIN IONS TITLE=CCMSLIB00016340477 PEPMASS=349.249 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C14:4 (delta mass:202.1359) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC=CC=CC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C20H32N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19(23)22-18(20(24)25)15-13-14-17-21/h6-12,16,18H,2-5,13-15,17,21H2,1H3,(H,22,23)(H,24,25) INCHIAUX=BPWMBQCWMXMNJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340477 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340477 SCANS=2072 51.892918 1826.419556 55.018559 2215.242432 55.054768 14019.661133 56.050091 9761.342773 57.03405 4349.037109 57.070511 5509.895996 58.894512 2442.546143 63.101299 1733.753052 65.039223 3148.736084 65.559425 2056.108887 67.051254 4374.731934 67.054703 72181.09375 69.070358 19572.951172 70.065445 3311.323242 71.049477 2802.798828 74.023918 2941.661377 77.840797 2128.88623 79.054573 60280.648438 81.070175 32812.015625 82.065407 8051.208008 83.049423 12691.643555 83.085762 5060.896484 84.081047 1338683.75 85.065033 9793.987305 86.096825 3694.263916 91.054413 99294.609375 93.064232 2405.6604 93.070076 52102.648438 95.049316 18492.988281 95.085785 39796.753906 97.064903 6478.53125 101.107567 31522.724609 102.091454 9415.379883 105.070099 79041.054688 107.049309 15021.598633 107.085701 37670.5 109.065384 2987.850586 109.101517 23291.255859 111.08036 3271.746582 111.091705 10765.144531 112.075989 16501.835938 117.061844 2481.348877 117.070068 43376.070312 119.08577 152451.578125 121.064667 10972.671875 121.101402 25958.773438 123.080536 6584.102539 127.086693 4523.562988 128.06218 3852.65625 128.070801 50125.507812 129.070267 36373.355469 129.102432 710824.0 130.086502 562096.625 131.085648 35114.910156 133.06517 23087.484375 133.101334 64050.183594 135.080612 34758.261719 136.075943 2654.943848 137.096207 2944.875244 138.091553 8431.926758 143.085831 53787.664062 143.679214 2336.730469 145.101181 12449.576172 147.081055 28216.988281 147.112961 230985.0 149.096222 6509.691895 149.132401 3908.505127 150.091888 3275.222168 152.107346 2702.232666 155.081741 14544.458984 157.101685 21692.808594 159.117126 67010.1875 161.096375 23836.150391 161.132706 83693.757812 165.469116 2392.03125 173.091766 5257.45459 175.112564 9975.380859 175.148468 52543.234375 185.132874 80578.4375 195.113144 22287.599609 202.15831 3064.246338 203.143555 106958.359375 220.170166 5374.634277 236.90416 2257.856201 285.23407 3505.175781 286.21756 15887.075195 313.227997 8022.935547 331.238922 9662.051758 332.222961 15989.942383 349.249237 503400.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016340478 PEPMASS=350.233 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C11:0 (delta mass:168.1513) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-19(23)21-18(20(24)25)15-16-11-13-17(22)14-12-16/h11-14,18,22H,2-10,15H2,1H3,(H,21,23)(H,24,25) INCHIAUX=DWFOFHMNLLAHJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340478 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340478 SCANS=2073 55.054829 3204.748291 56.050014 3953.830322 57.070385 31656.259766 61.736008 1177.3479 65.495712 1160.901489 67.054588 9262.786133 69.070312 6083.175293 71.08226 2120.313721 71.085884 25640.804688 72.081116 23792.773438 74.096893 2010.537842 79.05442 1911.816895 81.07003 16140.59082 83.085709 5892.740234 85.065079 1970.932495 85.101288 24115.289062 90.055069 19408.773438 91.054161 11477.240234 93.070168 5173.620605 95.049316 2748.446777 95.085579 38613.742188 97.064934 1741.072144 97.101204 3166.106201 99.080406 1512.520996 104.052963 5574.794434 105.069824 1915.577759 106.04863 9970.925781 107.085403 3597.773682 109.101257 11890.926758 117.40844 1288.523682 118.086342 25696.576172 119.049149 38084.984375 121.10125 5139.578613 123.04409 44682.011719 131.085785 3387.771729 133.032181 2126.093262 133.10144 1857.053589 135.027603 4498.469727 135.116806 5331.536621 136.075806 665962.125 145.102066 1776.428711 147.044159 38569.019531 147.055313 2888.628418 149.132889 6381.788574 150.058517 4010.471191 151.060974 1933.105225 151.148483 2237.328857 152.053879 14735.041016 158.851471 1468.83667 159.116852 1961.709473 165.054779 389529.03125 169.1586 12415.703125 173.132355 2278.601074 179.143555 1650.247437 182.081314 519237.8125 184.892654 1342.353516 185.694977 1556.232178 193.802338 1724.555176 198.185654 3782.179443 211.115585 1425.602661 215.17952 5444.689941 233.189911 4734.249023 237.146133 3731.129395 261.220612 2072.397217 284.214569 2023.013916 291.161652 1866.308105 304.228882 9429.849609 304.261322 2515.339111 309.174866 8570.126953 327.183441 4810.005859 331.270599 1385.41626 332.216278 2026.335938 350.231049 25568.53125 350.271332 5269.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016340479 PEPMASS=350.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C16:0 (delta mass:238.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C21H39N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)23-17-16-20-18-22-19-24-20/h18-19H,2-17H2,1H3,(H,22,24)(H,23,25) INCHIAUX=JYXWODGGKSPMOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340479 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340479 SCANS=2074 79.054749 32544.882812 80.319473 3024.083252 81.07045 93032.734375 82.073967 3810.32666 83.060944 103903.695312 83.086006 30039.242188 85.101547 27288.121094 86.585091 3723.121094 87.04451 28588.060547 88.047462 3697.036621 89.060097 33829.078125 90.055367 55217.3125 91.054825 32412.494141 93.070282 56186.085938 95.060753 5212056.0 95.085457 95033.3125 96.057831 40816.808594 96.063934 313351.40625 96.089043 4022.706787 97.065353 15455.154297 97.101547 22867.570312 98.984543 44291.214844 99.080795 13241.892578 100.07589 16723.4375 105.070168 50662.460938 107.085899 53097.066406 109.026482 5863.506836 109.101364 72277.90625 111.08049 6657.476562 111.116638 5197.503906 112.087135 4171431.5 113.060509 5252.355469 113.083961 32921.441406 113.090477 252437.9375 114.066505 40872.015625 117.069855 5138.954102 119.085602 55335.347656 121.064674 3224.963135 121.10141 56563.664062 121.736313 3262.832275 123.006508 3889.644775 123.116859 40427.988281 125.096008 4400.606445 129.070068 5338.942871 131.085648 21727.519531 133.0858 16945.919922 133.101181 62442.304688 135.11673 43706.578125 137.132172 12867.052734 143.085342 3429.451416 145.100952 21458.427734 147.116592 60080.289062 149.096786 4518.108398 149.132111 41129.566406 151.112732 6031.846191 151.148361 4748.181152 157.101425 6536.048828 159.116501 15993.851562 161.132004 52941.410156 163.110718 5535.59668 163.148178 17084.255859 165.127045 4083.033936 171.116837 16427.8125 173.132416 20456.023438 175.111191 5375.791992 175.147568 56217.929688 177.164154 7765.955566 179.144287 4460.075684 185.131897 5759.500488 187.148056 5155.646484 189.126511 4343.77832 189.163574 7435.162109 199.148331 7841.472656 203.142349 7075.231445 203.181 5008.546875 213.163971 4853.749023 217.194412 6294.525879 229.193359 4317.108887 231.210587 40530.652344 232.213058 4356.03418 241.194794 23248.734375 259.205933 31681.634766 260.208191 3956.862549 261.220032 5335.364258 264.061401 5708.90625 264.231323 5068.001953 277.2164 14915.921875 292.22876 11514.526367 300.020233 3935.354248 304.263855 7733.78418 305.056946 3286.540283 310.236877 24068.964844 324.945862 3649.480713 332.261627 19158.09375 332.305115 176598.3125 333.241455 7257.478027 333.310181 48472.113281 334.282501 20370.222656 334.313141 15552.272461 339.823578 3784.305664 350.316162 4831013.0 351.249847 49484.15625 351.319061 1477604.625 352.247864 57842.617188 352.291809 48355.601562 352.329742 84261.34375 372.152435 3449.233887 END IONS BEGIN IONS TITLE=CCMSLIB00016340480 PEPMASS=350.343 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C18:2 (delta mass:262.2308) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NCCCCC INCHI=InChI=1S/C23H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h17-19,21H,3-16,20,22H2,1-2H3,(H,24,25) INCHIAUX=HOKIJNTWLHHHFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340480 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340480 SCANS=2075 67.058968 145.0 69.055199 88.0 69.071884 405.0 71.070541 92.0 71.087379 916.0 72.090492 238.0 79.054802 150.0 80.060066 113.0 81.071533 1175.0 83.086777 1035.0 84.089378 139.0 85.065735 88.0 86.061531 530.0 86.098587 261.0 88.113739 2904.0 89.116722 256.0 91.056801 413.0 93.07254 316.0 95.050743 620.0 95.086845 1563.0 96.085869 119.0 97.066048 202.0 97.102051 897.0 98.102341 190.0 100.07653 341.0 105.050858 92.0 105.07132 502.0 107.086761 559.0 108.092705 102.0 109.065392 130.0 109.102631 1845.0 110.102943 203.0 111.081924 374.0 111.115395 230.0 114.09185 1107.0 119.08744 559.0 121.102554 647.0 122.103226 104.0 123.083473 274.0 123.118355 903.0 124.087524 113.0 125.097115 175.0 125.134148 106.0 126.096001 108.0 128.108185 306.0 130.125137 238.0 133.101486 944.0 135.118576 529.0 136.118713 88.0 137.098923 236.0 137.132507 325.0 138.104858 109.0 139.111633 206.0 140.1064 128.0 142.123749 1217.0 143.128143 98.0 147.11792 895.0 148.119263 74.0 149.133469 236.0 151.114441 95.0 151.148087 134.0 154.12294 151.0 154.16217 142.0 156.107544 82.0 156.139587 3387.0 157.14415 215.0 161.13385 357.0 163.149429 157.0 165.131744 113.0 166.167435 74.0 167.144424 78.0 168.142166 115.0 170.155441 3709.0 171.158401 464.0 175.150772 310.0 176.151978 91.0 177.159775 90.0 179.14415 89.0 179.182724 162.0 182.153625 512.0 184.170746 3464.0 185.173996 349.0 196.172348 598.0 198.186432 2983.0 199.188293 247.0 210.18692 808.0 212.201675 1764.0 213.205002 291.0 219.209503 152.0 220.2173 93.0 221.195847 76.0 221.223526 142.0 224.201508 743.0 226.217636 1402.0 227.220474 154.0 238.217575 395.0 240.234024 1159.0 241.237656 104.0 245.22818 447.0 252.201401 91.0 252.233078 409.0 252.266739 82.0 253.232651 89.0 254.249954 973.0 255.248657 129.0 256.276367 100.0 263.238708 236.0 266.249817 426.0 268.264618 1139.0 269.264709 123.0 280.265045 708.0 281.269226 93.0 282.278046 624.0 283.27948 88.0 294.281311 349.0 295.278168 116.0 296.294525 82.0 308.297882 281.0 308.336029 138.0 350.343109 8722.0 351.34729 1729.0 352.353333 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340481 PEPMASS=351.265 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C14:3 (delta mass:204.1518) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC=CC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C20H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19(23)22-18(20(24)25)15-13-14-17-21/h8-12,16,18H,2-7,13-15,17,21H2,1H3,(H,22,23)(H,24,25) INCHIAUX=MHGLCHROLSIPPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340481 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340481 SCANS=2076 55.054848 2830.765381 55.379196 1147.196899 56.050003 2314.22168 57.034004 1218.394775 59.446098 1184.691162 67.054573 8532.285156 68.677345 1101.988525 69.070312 4308.838379 70.065567 1766.084961 76.116219 1534.273682 79.050156 2614.597412 79.054497 33107.121094 80.991028 1134.515747 81.070229 6257.887207 84.080978 320271.8125 85.06514 3613.220947 85.084213 2582.684814 91.054482 3574.322998 93.069984 33298.101562 95.085739 11666.44043 96.023621 1508.235718 97.064934 5624.900879 99.205696 1242.54834 101.1073 10515.861328 102.0914 2481.527344 105.070129 4576.257324 107.085678 14229.969727 109.101257 8195.047852 110.447525 1201.870361 111.091881 1954.204346 112.07563 2370.50293 117.070435 3234.777344 119.085678 5966.613281 121.101334 58429.082031 123.080215 1680.801758 128.070618 8033.698242 129.102341 233416.84375 130.086395 153089.15625 131.085571 7627.52832 133.101593 3700.189941 135.08075 2644.220459 135.116577 1860.979004 137.095947 2461.233398 145.101166 7006.67041 147.112915 94004.695312 149.096619 1519.310547 159.116928 3954.3125 161.133179 3475.958984 163.111389 1503.212402 163.147797 1993.601929 169.462204 1468.119385 177.164124 2437.590576 187.148117 12249.158203 205.159302 10450.999023 259.110962 1996.91626 269.123352 2137.602539 276.619751 1895.190308 277.121918 2057.424316 288.2323 4887.650879 292.630676 1518.471436 307.131622 1631.546265 307.632172 1432.356079 312.126343 1372.836426 315.242767 4289.929199 319.131378 4115.417969 322.317688 1508.541748 328.138 2437.698486 333.253662 5584.630859 334.237152 5881.063965 351.218536 9998.946289 351.264313 146677.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016340482 PEPMASS=351.337 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C18:2 (delta mass:262.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NCCCCN INCHI=InChI=1S/C22H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)24-21-18-17-20-23/h14-16,19H,2-13,17-18,20-21,23H2,1H3,(H,24,25) INCHIAUX=XZMWOEDENXIGLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340482 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340482 SCANS=2077 75.480209 10297.876953 79.054306 187242.046875 81.069946 1138882.25 83.049248 37295.1875 83.085556 374076.96875 84.044365 28139.888672 84.080841 27301.285156 85.064804 41549.648438 85.101128 38773.707031 85.661522 5603.504883 85.666367 26877.484375 86.059944 13586.004883 86.096436 24973.570312 89.107269 617149.1875 91.054192 102518.328125 91.925018 10957.102539 93.069809 310003.3125 95.049187 9100.859375 95.085434 1214746.25 97.064682 102847.929688 97.101051 266592.4375 98.059952 242789.34375 98.096138 11458.067383 99.080162 50083.605469 100.075508 42070.238281 100.111778 12443.094727 103.486984 6832.415527 105.069939 120141.539062 107.085442 254358.671875 109.065216 8130.334961 109.101097 720844.25 111.080338 86782.78125 111.116737 66755.132812 112.075531 32373.654297 112.112068 11167.651367 113.084167 6794.125977 113.095802 27644.261719 114.091339 41071.074219 117.069138 9322.926758 119.085518 163737.984375 121.101028 349723.4375 123.08017 29100.113281 123.116646 391782.03125 125.096008 65758.945312 126.091095 67776.914062 126.127205 10613.181641 127.111282 9976.029297 128.106644 30161.505859 128.143188 24266.548828 131.085159 30406.794922 133.101044 271375.0 135.080185 5829.609375 135.116684 255341.890625 137.09552 41424.433594 137.132309 197895.421875 138.090836 8007.306152 139.111145 25691.902344 140.106613 109595.734375 140.143204 25138.837891 142.122391 26922.978516 142.158966 12676.776367 145.10083 29381.884766 147.116623 198989.296875 149.132385 197043.78125 151.111526 41574.277344 151.148224 117012.046875 153.127319 43124.816406 154.122208 98456.070312 154.158813 32674.552734 156.138306 27869.341797 156.174423 34733.164062 159.102127 6270.075684 159.116425 36991.621094 161.132446 173832.125 163.112122 14201.703125 163.147964 178214.578125 165.12709 24468.810547 165.163452 55643.386719 166.122238 11519.59375 167.143311 25217.521484 168.137863 99503.625 168.174774 27372.978516 170.153458 13041.865234 170.18985 49958.636719 173.13179 25546.353516 175.147934 146097.140625 177.127167 13930.676758 177.164032 69973.96875 179.143036 13085.086914 179.179214 33690.414062 180.138611 13462.844727 180.175186 8203.47168 181.15773 12078.584961 182.153931 67741.304688 182.190002 23702.958984 184.205734 11487.992188 187.147141 22557.009766 189.163727 56222.0 191.14328 9622.306641 191.178543 13281.37793 193.157944 11481.43457 194.154083 26437.193359 196.170486 44658.8125 196.205002 11952.982422 198.184647 10486.461914 198.222641 7690.611328 201.164246 7607.041016 203.178986 23553.082031 205.195831 12096.242188 208.168793 28586.740234 210.185516 66673.789062 217.194153 10730.923828 219.210037 23383.923828 222.18515 28311.332031 224.201889 58881.785156 233.190964 11046.639648 236.200485 26128.845703 238.216568 40566.285156 239.674591 6563.415527 245.2258 146434.40625 250.216583 32920.898438 252.230957 47943.210938 257.225739 10462.678711 261.218719 12579.083984 263.236542 217773.640625 264.233154 27628.347656 266.247711 26581.638672 275.237396 68148.757812 278.248077 9604.738281 280.264191 9371.983398 292.263062 175072.4375 303.75882 7882.40332 316.297333 7890.411133 317.283661 75887.078125 334.310028 17081500.0 351.336823 17943478.0 369.695038 8761.094727 END IONS BEGIN IONS TITLE=CCMSLIB00016340483 PEPMASS=352.28 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C18:2 (delta mass:262.225) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C21H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h15-19H,3-14H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1 INCHIAUX=GWMSMWAYWOYMPL-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340483 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340483 SCANS=2078 53.398376 303.701508 55.018768 335.916748 55.055141 2476.312744 55.3867 359.791473 56.050396 373.324158 57.07082 3666.328125 58.323627 285.353027 59.050076 7163.442383 59.061298 344.69046 60.069508 353.908997 61.00423 361.217346 62.49752 341.083954 62.669682 357.60025 63.625072 316.356812 66.069695 377.983246 67.055099 13303.570312 67.056885 480.077484 67.321526 315.373077 69.034492 561.942932 69.07074 21311.1875 69.445251 336.495392 69.533798 298.63736 70.066017 474.41864 70.074089 458.745636 71.050018 1668.489014 71.086487 3541.852051 73.06559 391.541168 74.060905 6321.013184 74.097267 9975.796875 74.582184 419.423065 74.772301 346.325623 75.591858 341.670502 76.040123 21396.679688 76.202011 368.250305 78.038551 322.826416 79.055023 21045.837891 81.070656 18235.650391 82.029495 6507.827637 82.073898 492.138 83.049988 823.322815 83.086319 11838.049805 85.065552 936.221741 85.101929 1797.775024 86.024399 6139.325684 88.040047 10572.923828 90.055679 46478.238281 91.054916 6166.705078 91.057465 387.163788 91.058975 718.860779 92.058197 389.655457 93.070557 9530.394531 94.073753 499.919495 95.049759 3311.513428 95.086189 21783.287109 96.045212 419.585449 96.089668 953.754761 97.06546 11738.506836 97.101852 12899.725586 99.044701 434.454468 99.081177 415.468323 100.03994 2167.194092 100.515953 355.558411 101.060242 687.086487 101.096794 587.641724 102.055595 544.924561 105.070473 9848.253906 107.086143 7352.876465 108.08918 523.883423 108.819817 409.353363 109.065369 3139.961182 109.101738 12657.637695 110.104874 482.236176 111.081009 1613.800415 111.117393 5362.694336 111.167908 366.0914 113.060257 612.542786 114.055481 20880.960938 118.050316 8680.365234 119.086006 9391.476562 120.044975 356.5755 121.101624 8863.671875 122.104988 366.88797 123.080956 3825.114502 123.11718 7196.285645 125.096382 454.601044 125.133064 682.171875 126.055367 4846.158203 127.066673 376.560516 128.070938 2014.283325 131.086014 854.884277 133.101532 11198.396484 134.060242 437.464996 134.104736 584.563049 135.117111 8806.140625 137.096588 1662.429321 137.132751 2246.200684 137.814133 351.491089 139.112137 745.772705 140.070999 2829.212891 142.086594 1745.521851 145.101288 765.158936 147.117157 8628.578125 149.096817 469.862244 149.13295 5920.405273 151.112045 669.080444 151.148483 698.442505 152.07074 3597.893311 154.086685 2051.087402 157.101349 624.56665 158.081253 695.588928 159.117233 2060.796143 161.132812 7131.45459 163.148376 2189.07251 166.086548 4987.33252 169.060959 2389.509521 171.117142 547.572571 173.132904 678.654724 175.148483 3880.449463 177.16452 769.373291 180.10199 714.694519 185.133118 801.836426 187.148834 952.404236 189.164505 1580.055908 190.08371 492.493744 199.148422 574.134277 201.164108 739.137512 203.180038 889.07196 205.195358 869.953979 209.13324 611.364868 215.180313 641.857422 219.210709 534.658325 230.140411 2099.335449 233.22641 693.144104 239.179535 586.85199 245.226852 2098.434082 247.242279 2443.79126 249.164734 427.450165 255.211075 667.343628 259.242645 9455.394531 260.24646 1531.338379 263.236847 652.791077 277.253052 655.64917 296.10379 437.05307 320.139191 2783.535889 320.259216 863.608337 322.274109 2439.75415 323.274902 1720.481079 334.274933 829.835571 335.163208 1627.0448 335.273346 3129.722168 336.49527 414.404694 351.26889 2719.739258 352.107697 608.285645 352.271515 1906.557983 353.249573 591.934814 353.284912 4152.006348 370.710632 385.710114 END IONS BEGIN IONS TITLE=CCMSLIB00016340484 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C18:2 (delta mass:262.229) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C21H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h15-19H,3-14H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1 INCHIAUX=GWMSMWAYWOYMPL-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340484 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340484 SCANS=2079 50.86586 6486.22998 53.038952 36500.5625 55.018246 26667.746094 55.054573 333546.25 56.049877 7459.45166 57.033829 12500.276367 57.070213 159934.296875 60.044624 32104.587891 60.080921 7653.193848 62.060287 332357.53125 65.038757 35322.640625 67.054359 1352643.75 67.469658 7740.747559 68.049377 11354.274414 69.033669 6873.706543 69.069977 322184.375 70.0653 7824.945801 71.049194 11681.670898 71.085739 65875.09375 76.70005 7143.064941 79.054276 330768.59375 80.049469 9484.554688 81.033241 8740.72168 81.069908 1367420.375 82.06498 26390.820312 83.049217 33264.066406 83.085548 214415.71875 84.04422 15734.789062 85.064842 29304.679688 85.101105 36045.003906 86.09639 55626.953125 90.05497 8546038.0 91.05423 275506.3125 93.069893 364985.5625 95.049202 35723.789062 95.085518 1225733.875 97.064941 111354.445312 97.101212 145222.28125 98.060066 36946.402344 99.080574 31756.740234 103.039055 7307.639648 105.069946 146217.84375 107.085495 212581.734375 108.790375 6720.126953 109.065369 7832.358887 109.101234 532217.8125 110.05999 13396.455078 111.080399 43033.265625 111.117371 23579.603516 112.039467 15622.875977 112.075592 8414.536133 113.096245 10595.476562 119.085594 187148.90625 121.028481 100845.53125 121.101189 250300.421875 123.044144 17373.816406 123.080414 13334.886719 123.116821 231654.953125 124.999947 45127.847656 125.096161 13455.084961 126.055099 10229.875977 128.32785 6840.315918 133.101242 190256.875 135.116821 151712.765625 136.039688 14359.333008 137.096405 40707.960938 137.132385 79403.796875 139.111969 9260.540039 141.127548 14684.213867 147.116821 131312.15625 149.13269 97561.921875 150.055344 14364.00293 151.03923 35056.5625 151.11171 11588.973633 151.148209 49857.914062 154.0504 11697.069336 155.143478 9859.961914 156.065735 16798.369141 161.132339 156675.859375 163.14798 109312.375 165.163956 35802.832031 167.033539 56874.871094 167.143143 10377.673828 172.061234 7802.095215 175.148224 81457.40625 177.163223 27078.005859 178.050293 9099.179688 179.034195 30931.419922 179.179565 67097.484375 181.158981 8633.477539 184.058426 13763.93457 184.073456 204503.5 186.113007 7768.091797 186.546234 6676.722656 189.163834 52246.253906 197.045044 46307.523438 202.299835 7319.818359 203.180283 14228.290039 214.070923 13364.5625 217.195251 13123.444336 219.211868 7937.884766 224.475555 6569.22998 232.082108 14170.078125 245.226334 371833.3125 254.212158 7857.042969 256.079803 10957.291992 263.237152 300238.75 264.26828 100818.257812 265.272949 7431.97168 268.227997 34810.328125 274.091919 192961.765625 275.238831 9385.870117 292.103607 9287.898438 292.263275 288487.6875 320.257996 116338.210938 334.1138 36579.949219 334.274384 39626.953125 335.293243 29583.785156 352.284271 454405.53125 352.321899 58058.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016340485 PEPMASS=352.289 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C18:2 (delta mass:262.2336) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C21H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h15-19H,3-14H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1 INCHIAUX=GWMSMWAYWOYMPL-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340485 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340485 SCANS=2080 74.253181 0.0 74.253792 0.0 74.254395 0.0 79.049263 0.0 79.049927 0.0 79.050598 0.0 79.053925 5135.626465 79.05793 0.0 79.058601 0.0 79.059265 0.0 81.012413 0.0 81.0131 0.0 81.013794 0.0 81.018639 51943.367188 81.023468 0.0 81.024162 0.0 81.024849 0.0 81.063606 0.0 81.064301 0.0 81.064995 0.0 81.069839 33256.539062 81.074699 0.0 81.075386 0.0 81.07608 0.0 82.059235 0.0 82.059937 0.0 82.060646 0.0 82.065582 11583.261719 82.069069 0.0 82.069771 0.0 82.07048 0.0 82.073296 1666.466797 82.076103 0.0 82.076813 0.0 82.077515 0.0 83.079712 0.0 83.080437 0.0 83.081154 0.0 83.085464 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99.085426 0.0 99.086365 0.0 104.100281 0.0 104.101288 0.0 104.102295 0.0 104.106323 1714.265747 104.111412 0.0 104.112419 0.0 104.113426 0.0 105.062027 0.0 105.063049 0.0 105.064072 0.0 105.069183 3769.082764 105.075089 0.0 105.076111 0.0 105.077133 0.0 107.07711 0.0 107.078163 0.0 107.079208 0.0 107.085518 8867.168945 107.090965 0.0 107.092018 0.0 107.093071 0.0 108.033775 0.0 108.034836 0.0 108.035904 0.0 108.041229 6598.036621 108.047623 0.0 108.048691 0.0 108.049751 0.0 109.09169 0.0 109.092766 0.0 109.093849 0.0 109.101418 26902.582031 109.107933 0.0 109.109016 0.0 109.1101 0.0 110.097282 0.0 110.098373 0.0 110.099472 0.0 110.103851 1716.698486 110.109329 0.0 110.11042 0.0 110.111519 0.0 111.073479 0.0 111.074593 0.0 111.075699 0.0 111.080139 1316.064575 111.084587 0.0 111.085693 0.0 111.086807 0.0 111.11013 0.0 111.111244 0.0 111.11235 0.0 111.116798 1160.965942 111.121292 0.0 111.122406 0.0 111.12352 0.0 119.076607 0.0 119.077843 0.0 119.079071 0.0 119.085236 6060.913574 119.092735 0.0 119.093971 0.0 119.0952 0.0 121.091217 0.0 121.092476 0.0 121.093742 0.0 121.101326 14351.1875 121.108788 0.0 121.110054 0.0 121.111313 0.0 122.049751 0.0 122.051033 0.0 122.052315 0.0 122.057426 1891.841553 122.063812 0.0 122.065094 0.0 122.066376 0.0 123.072922 0.0 123.074219 0.0 123.075508 0.0 123.080688 1474.24646 123.085892 0.0 123.087189 0.0 123.088486 0.0 123.105324 0.0 123.106621 0.0 123.107918 0.0 123.116989 14431.421875 123.123505 0.0 123.124794 0.0 123.126091 0.0 123.127388 0.0 124.077599 0.0 124.078911 0.0 124.080223 0.0 124.086777 1475.781372 124.092087 0.0 124.093399 0.0 124.094711 0.0 124.988541 0.0 124.989868 0.0 124.991188 0.0 124.999146 23302.322266 125.008392 0.0 125.009712 0.0 125.01104 0.0 129.440887 0.0 129.442291 0.0 129.44368 0.0 129.449265 1156.930054 129.454834 0.0 129.456238 0.0 129.457626 0.0 133.089493 0.0 133.090942 0.0 133.092392 0.0 133.093857 0.0 133.101135 7687.288086 133.108185 0.0 133.109634 0.0 133.111099 0.0 135.105652 0.0 135.107132 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161.118866 0.0 161.120804 0.0 161.122742 0.0 161.132446 8958.597656 161.144501 0.0 161.146439 0.0 161.148376 0.0 163.134125 0.0 163.136108 0.0 163.138077 0.0 163.147964 6034.463379 163.157883 0.0 163.159866 0.0 163.161835 0.0 164.090973 0.0 164.092972 0.0 164.094955 0.0 164.104935 5591.784668 164.115311 0.0 164.11731 0.0 164.119293 0.0 165.096863 0.0 165.098877 0.0 165.100891 0.0 165.112961 16893.255859 165.124634 0.0 165.126648 0.0 165.128647 0.0 165.150803 0.0 165.152817 0.0 165.154816 0.0 165.162872 1574.58313 165.170929 0.0 165.172943 0.0 165.174957 0.0 166.072632 0.0 166.074661 0.0 166.076691 0.0 166.084808 1395.414795 166.092941 0.0 166.094986 0.0 166.097015 0.0 175.131958 0.0 175.134155 0.0 175.136353 0.0 175.147354 5434.394531 175.15834 0.0 175.160538 0.0 175.162735 0.0 177.14975 0.0 177.151978 0.0 177.154221 0.0 177.163162 1702.620972 177.174347 0.0 177.176575 0.0 177.178818 0.0 179.111618 0.0 179.113892 0.0 179.116165 0.0 179.127548 2468.980225 179.138916 0.0 179.14119 0.0 179.143463 0.0 179.166214 0.0 179.168488 0.0 179.170761 0.0 179.179855 1367.894653 179.189316 0.0 179.191589 0.0 179.193878 0.0 180.079956 0.0 180.082245 0.0 180.084549 0.0 180.100586 13333.166016 180.111725 0.0 180.114014 0.0 180.116318 0.0 180.118607 0.0 183.796844 0.0 183.79921 0.0 183.801559 0.0 183.81102 1271.260498 183.820465 0.0 183.82283 0.0 183.825195 0.0 184.042892 0.0 184.045258 0.0 184.047623 0.0 184.049988 0.0 184.073685 336365.84375 184.09787 0.0 184.10025 0.0 184.102615 0.0 185.056442 0.0 185.058823 0.0 185.061218 0.0 185.077942 19746.046875 185.089371 0.0 185.091751 0.0 185.094147 0.0 185.096542 0.0 186.062927 0.0 186.065338 0.0 186.067749 0.0 186.077377 2297.089844 186.089447 0.0 186.091858 0.0 186.094254 0.0 193.128693 0.0 193.131241 0.0 193.133789 0.0 193.143967 1852.12085 193.154251 0.0 193.156799 0.0 193.159348 0.0 194.092148 0.0 194.094711 0.0 194.097275 0.0 194.115234 35612.730469 194.130524 0.0 194.133087 0.0 194.135651 0.0 195.101395 0.0 195.103973 0.0 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256.231567 0.0 256.235474 0.0 256.239349 0.0 256.262695 11281.904297 256.286133 0.0 256.290039 0.0 256.293915 0.0 257.238373 0.0 257.242279 0.0 257.246185 0.0 257.265747 1777.041138 257.281342 0.0 257.285248 0.0 257.289154 0.0 261.19281 0.0 261.196808 0.0 261.200836 0.0 261.220856 1967.244019 261.237335 0.0 261.241333 0.0 261.245331 0.0 263.202789 0.0 263.206848 0.0 263.210907 0.0 263.235199 12087.017578 263.259369 0.0 263.263428 0.0 263.267456 0.0 264.21817 0.0 264.222229 0.0 264.226318 0.0 264.267059 185879.375 264.291199 2756.038818 264.311554 0.0 264.315643 0.0 264.319702 0.0 265.222839 0.0 265.226959 0.0 265.231049 0.0 265.243347 1748.381714 265.272461 40425.546875 265.2966 0.0 265.30072 0.0 265.30481 0.0 266.245972 0.0 266.250092 0.0 266.254211 0.0 266.274811 2307.656006 266.295166 0.0 266.299286 0.0 266.303406 0.0 306.23938 0.0 306.244476 0.0 306.249542 0.0 306.274963 6616.344727 306.300385 0.0 306.305481 0.0 306.310547 0.0 307.248352 0.0 307.253479 0.0 307.258575 0.0 307.279022 1535.769653 307.304565 0.0 307.309662 0.0 307.314789 0.0 308.262329 0.0 308.267456 0.0 308.272583 0.0 308.293121 1439.487915 308.314117 0.0 308.319244 0.0 308.324402 0.0 326.135559 0.0 326.141144 0.0 326.146729 0.0 326.174652 2747.258545 326.202576 0.0 326.208191 0.0 326.213776 0.0 331.268005 0.0 331.273712 0.0 331.279449 0.0 331.302307 1407.592773 331.325195 0.0 331.330902 0.0 331.336639 0.0 334.238861 0.0 334.244659 0.0 334.250458 0.0 334.279419 1489.58313 334.303406 0.0 334.309204 0.0 334.315002 0.0 352.230469 0.0 352.236755 0.0 352.243011 0.0 352.28064 20970.367188 352.32428 0.0 352.330566 0.0 352.336823 0.0 353.241913 0.0 353.248199 0.0 353.254517 0.0 353.28598 6927.578613 353.317474 0.0 353.323792 0.0 353.330078 0.0 353.336395 0.0 354.131531 0.0 354.137848 0.0 354.144165 0.0 354.169434 1219.158813 354.194885 0.0 354.201233 0.0 354.20755 0.0 447.27652 0.0 447.285492 0.0 447.294464 0.0 447.339325 9648.025391 447.393066 0.0 447.402069 0.0 447.411041 0.0 448.292053 0.0 448.301056 0.0 448.310059 0.0 448.346069 1644.713501 448.382141 0.0 448.391144 0.0 448.400177 0.0 536.311462 0.0 536.323242 0.0 536.335022 0.0 536.393921 2631.863525 536.453491 0.0 536.465271 0.0 536.477051 0.0 737.733704 0.0 737.752747 0.0 737.771729 0.0 737.847778 1278.090698 737.923828 0.0 737.942871 0.0 737.961853 0.0 747.465271 0.0 747.484619 0.0 747.504028 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340486 PEPMASS=352.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C18:1 (delta mass:264.2472) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NCCCCC INCHI=InChI=1S/C23H45NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h19,21H,3-18,20,22H2,1-2H3,(H,24,25) INCHIAUX=NREGMUNNTVQYEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340486 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340486 SCANS=2081 67.055206 137.0 69.071205 1520.0 70.074417 108.0 71.086716 3282.0 72.045654 220.0 72.085426 246.0 79.055336 517.0 81.071144 1156.0 82.06752 98.0 83.050385 305.0 83.085922 3162.0 84.088249 214.0 85.060074 67.0 85.10186 669.0 86.0606 1750.0 86.097008 367.0 87.064301 105.0 88.112793 10149.0 89.115662 700.0 91.055763 192.0 93.070343 1284.0 94.073402 70.0 95.085938 1761.0 96.088936 160.0 97.06543 1654.0 97.101463 3155.0 98.070534 92.0 98.102478 209.0 99.079971 84.0 99.117485 122.0 100.076202 1864.0 100.112617 118.0 101.078377 70.0 102.091766 71.0 105.068771 102.0 107.08564 1486.0 108.089531 124.0 109.101425 1589.0 110.100388 188.0 111.081749 1478.0 111.117241 1690.0 112.086761 117.0 112.116867 114.0 113.094582 86.0 114.09185 3850.0 114.128807 184.0 115.096359 111.0 117.076881 77.0 121.101891 2171.0 122.106262 234.0 123.116982 645.0 124.112633 131.0 125.096382 1232.0 125.13269 455.0 126.100708 115.0 126.131851 112.0 128.1073 1042.0 128.139786 185.0 129.114822 142.0 130.121399 579.0 135.117172 2772.0 136.120422 359.0 137.132782 473.0 138.131729 165.0 139.112183 755.0 139.146759 97.0 140.143768 161.0 142.123016 5289.0 142.159256 279.0 143.125488 402.0 143.162994 66.0 144.13887 576.0 149.132416 1690.0 150.137695 250.0 151.146545 208.0 152.14476 102.0 153.128143 575.0 154.159286 168.0 155.147202 68.0 156.139053 14296.0 156.173492 272.0 157.141479 1434.0 158.154007 798.0 163.148102 735.0 164.150513 167.0 165.163651 331.0 166.162018 81.0 167.141769 376.0 168.147202 82.0 169.158325 93.0 170.154495 14251.0 170.19046 175.0 171.158936 1263.0 172.167709 321.0 173.16983 79.0 177.164368 576.0 178.166382 100.0 179.161453 67.0 181.160492 275.0 181.197128 86.0 184.170563 12553.0 185.174667 1305.0 186.181122 183.0 191.180176 400.0 195.175522 193.0 198.18602 10220.0 199.188431 1116.0 200.183655 123.0 200.202591 154.0 205.195175 340.0 209.189835 181.0 210.186874 83.0 212.201447 6346.0 213.204422 738.0 223.203445 155.0 226.217758 5390.0 227.221207 750.0 240.233963 3507.0 240.266556 495.0 241.23587 697.0 242.241272 114.0 247.244659 1619.0 248.247665 269.0 254.248215 3682.0 255.251877 391.0 256.254456 95.0 264.269714 178.0 265.255341 948.0 266.255737 175.0 268.26416 3189.0 269.270142 413.0 270.278564 71.0 282.280029 6164.0 283.283295 1297.0 284.28714 154.0 294.316315 81.0 296.296173 3142.0 297.299591 661.0 298.301453 70.0 308.331848 104.0 310.312103 2125.0 310.347992 1171.0 311.317474 366.0 311.348694 364.0 324.321014 68.0 334.344116 140.0 351.366302 81.0 351.460358 75.0 352.13147 67.0 352.172485 68.0 352.254089 183.0 352.3591 117670.0 352.692993 85.0 352.850067 106.0 352.892548 96.0 353.362244 26037.0 354.364899 3640.0 355.366577 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340487 PEPMASS=353.352 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C18:1 (delta mass:264.245) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NCCCCN INCHI=InChI=1S/C22H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)24-21-18-17-20-23/h16,19H,2-15,17-18,20-21,23H2,1H3,(H,24,25) INCHIAUX=UYGQFABQGUVEKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340487 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340487 SCANS=2082 79.054237 174992.859375 81.069984 942485.9375 83.049545 15410.117188 83.085625 1111804.875 85.064995 30199.017578 85.101212 132291.90625 86.060249 22522.654297 86.096367 14976.27832 86.170418 32906.402344 89.059662 21307.6875 89.107292 962490.0625 91.054184 17214.613281 91.925095 23962.144531 92.084488 15486.194336 93.069908 377664.09375 95.085472 1279151.0 97.064667 147235.75 97.101135 851222.25 98.059959 328445.75 99.080597 63692.449219 100.075859 31240.775391 100.111732 16902.712891 105.069427 13822.640625 107.085464 293920.625 109.101105 754236.375 111.080368 151895.15625 111.116844 431154.625 112.075821 60748.144531 113.096054 26738.277344 114.091476 71258.328125 121.101135 908645.0625 123.116791 322240.0625 125.09623 84246.101562 125.132988 66614.453125 126.091469 86887.6875 127.111649 22468.865234 128.1073 58213.675781 133.085922 20771.089844 133.100952 23579.804688 135.116669 794472.3125 137.132278 113571.820312 139.111572 149760.703125 140.106857 108502.960938 142.122589 26351.070312 149.132431 476219.40625 151.147675 152274.71875 153.12706 117291.421875 154.122925 99748.25 156.138443 28008.972656 163.148346 182490.078125 165.164276 133761.703125 167.142654 16412.083984 168.138443 100119.703125 175.148346 17398.652344 177.16394 75478.921875 179.178558 17169.287109 181.159088 19973.134766 182.153854 81472.359375 182.798126 17407.324219 191.178986 30038.892578 196.169647 28933.837891 205.194305 32737.886719 210.185501 22437.396484 212.237869 15377.833008 221.226639 14843.855469 224.199844 15921.799805 247.24205 445487.40625 247.265106 23393.068359 252.233887 17530.617188 265.252411 793963.5 282.278839 116823.625 294.278381 606634.75 318.312134 18613.089844 320.502472 55934.59375 336.325806 35752912.0 353.3526 32272826.0 371.704742 36630.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016340488 PEPMASS=354.299 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C15:1 (delta mass:222.1974) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C21H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)22-19(21(24)25)17-18(2)3/h15-16,18-19H,4-14,17H2,1-3H3,(H,22,23)(H,24,25) INCHIAUX=PZIIRSHAWWQTSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340488 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340488 SCANS=2083 75.026672 4375.561523 75.216713 2314.524658 77.005798 6519.035156 79.021385 4960.16748 79.054611 4002.01001 81.070343 21102.804688 83.086197 13797.105469 86.096878 549623.875 90.055428 72407.960938 93.037247 10679.367188 93.070351 12852.173828 95.016174 35584.378906 95.085945 18925.351562 97.06498 6667.092773 97.101639 4861.57666 99.062927 3318.481445 101.207298 2628.543701 107.085648 21549.417969 109.101242 24062.128906 111.117111 4354.747559 117.072983 17340.119141 118.086357 92339.796875 121.101242 50832.082031 123.116791 18712.994141 131.088638 22442.8125 132.101852 799036.125 135.083435 3363.560791 135.116806 46892.960938 137.132401 3986.65625 145.103867 3720.9646 147.083374 4646.046387 149.132263 18526.691406 163.147964 4814.98584 195.76799 2838.759033 205.194855 40799.589844 223.205872 10685.158203 270.242218 4594.398438 275.596191 3588.367432 276.284637 2807.473877 294.278564 6075.997559 308.294434 78957.273438 313.29126 30608.160156 331.30188 98717.09375 336.288696 35760.125 354.298859 615626.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340489 PEPMASS=354.3 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-aminovaleric acid-C16:1 (delta mass:236.2135) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(CCC)C(=O)O INCHI=InChI=1S/C21H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-20(23)22-19(17-4-2)21(24)25/h16,18-19H,3-15,17H2,1-2H3,(H,22,23)(H,24,25) INCHIAUX=JRFGAXWUDMPNAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340489 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340489 SCANS=2084 55.054691 39871.867188 56.050041 1523.174683 57.034016 1750.805298 57.057709 1412.965332 57.070351 18539.080078 60.044689 1836.671875 64.895332 1120.470825 67.054504 40135.757812 69.070137 42638.109375 70.065269 1772.810791 70.073662 1804.612183 71.049408 2510.855713 71.085716 22243.511719 72.044563 2857.052246 72.081017 766499.5 73.084366 35083.558594 74.096664 2819.320801 75.026299 1620.138184 75.341591 1145.525513 76.039551 7075.037109 79.054207 15704.425781 81.0336 1863.386719 81.065193 2700.15625 81.069969 79783.609375 82.073372 3097.882568 83.04895 1751.247925 83.085579 48945.304688 84.089241 2249.020264 85.064865 6378.975586 85.101059 9606.52832 86.074631 1267.811768 86.096413 8583.578125 89.059616 1585.206299 90.054947 27361.912109 91.053818 10583.25293 93.069778 35320.402344 95.015701 3071.564209 95.049278 3066.374268 95.085449 74745.25 96.088951 6092.149902 97.064926 10440.296875 97.101234 37035.535156 99.043953 5869.030762 99.080299 14200.915039 99.091499 1604.108765 100.075607 49692.148438 101.05957 9993.845703 105.069908 22680.064453 107.085594 38033.1875 108.088867 2690.175293 109.064995 2664.069092 109.101181 42485.734375 111.080376 8203.411133 111.116714 10023.688477 112.510605 1318.65625 113.060516 1644.454468 113.096191 1312.126709 115.08667 10712.089844 117.070389 5957.035645 118.086304 661469.4375 119.089783 25691.138672 120.089378 2219.266846 121.101318 48185.851562 122.104637 5434.217773 123.080452 8754.723633 123.11689 28298.359375 125.096161 6508.969238 125.132812 1781.253052 127.075821 1631.414917 127.111816 1459.495361 129.054626 1545.517822 129.069565 1788.184326 131.085709 15403.24707 132.088501 1430.468872 132.102081 2124.367432 133.101227 29536.234375 135.080688 1955.93689 135.116959 39775.464844 136.120468 3042.328369 137.096024 6357.751953 137.13298 12865.648438 138.135208 1495.917847 139.111557 2284.764404 141.091202 1307.493408 141.127136 2159.208252 143.085693 4986.122559 145.101089 23020.519531 147.080002 1449.388306 147.116852 22098.009766 149.095566 2352.165771 149.132538 25133.677734 150.136734 2579.945068 151.11174 13016.951172 151.147919 5516.655762 153.091232 2337.179443 153.127319 1890.891602 157.101089 6833.686035 159.116699 30115.773438 160.120178 2018.113159 161.13205 21523.361328 162.13591 2020.111206 163.111389 2484.220459 163.148239 13589.047852 164.151276 1516.897583 165.127563 5558.706055 165.163849 2957.388428 167.106796 5404.766602 169.100769 3106.217285 169.122223 1408.745117 171.116608 9001.613281 173.132339 12313.731445 174.135574 1536.873047 175.111588 1970.232788 175.148102 12926.927734 176.150589 1505.645874 177.12709 1753.190552 177.163727 2663.077148 179.143204 15547.790039 179.179138 1883.708008 180.146423 2151.456543 181.121826 3002.652588 183.116974 2312.860596 184.073685 4742.990234 185.132034 10934.485352 187.112076 2110.092529 187.147614 9658.039062 189.163742 6942.838379 193.122131 5822.373535 193.158127 1496.842285 195.13768 1352.799316 197.132446 1639.47583 199.1483 14204.041016 201.164154 5889.961914 203.127075 2221.936035 203.179062 4608.008789 207.137802 3144.169189 209.13208 2291.687988 211.14769 2764.698486 213.163773 20704.503906 215.178665 5223.581055 219.210342 7594.35791 221.153442 2494.76416 223.147888 3133.539551 223.168915 2146.249023 225.16452 2017.1073 227.14299 5432.842773 227.179291 8507.598633 235.167847 1557.3125 237.220627 8995.866211 238.658051 1452.375732 239.179581 1723.640503 241.194427 10407.071289 245.153397 7256.732422 245.226868 13100.058594 246.227432 1534.158447 247.168365 6768.446777 254.200836 1667.351074 255.208588 2051.210205 259.168762 5544.701172 261.184021 6594.373535 263.236237 8642.695312 264.240204 2401.158203 264.267914 1509.290894 265.270477 6413.189941 269.1875 1327.858521 271.170013 1352.532837 273.18454 2879.281494 277.188049 1453.578613 277.215729 30185.056641 278.218414 7773.084961 287.199738 2013.395996 288.1651 1414.109009 289.213043 1456.641846 301.210846 1829.223755 305.247681 2471.753906 308.293884 20859.775391 308.897461 7150.32959 309.251556 5900.151367 309.296204 5047.793945 310.308594 1584.439697 313.215118 1736.488892 315.194183 2214.011719 319.241364 7448.281738 321.240631 2541.019043 321.276917 2546.882812 322.245819 2023.897705 323.222198 1428.010132 323.257202 6091.755859 336.288818 5652.956055 336.325073 9940.424805 337.250153 9705.265625 337.28183 2786.812256 338.250122 1752.974487 354.257172 2320.860107 354.300018 31826.054688 354.337494 2266.783203 354.408234 2938.605469 355.276917 164874.859375 356.219757 2436.69751 356.274231 24690.609375 356.353088 4950.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016340490 PEPMASS=354.3 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C18:1 (delta mass:264.2449) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h17-19H,3-16H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1 INCHIAUX=DIJYDCGQAWDSFY-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340490 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340490 SCANS=2085 78.824776 10696.142578 79.054764 179531.546875 81.070419 844750.125 82.073753 18907.953125 83.050011 18209.523438 83.081116 26510.433594 83.086044 723428.3125 84.089622 51060.679688 85.065331 19869.611328 85.101479 103312.390625 86.060684 20199.335938 86.09684 187988.390625 88.112259 17088.447266 90.055428 16324071.0 91.052811 75077.304688 91.05867 610460.1875 92.059662 53810.0 93.07032 313058.25 94.073433 14130.761719 95.085922 996890.9375 96.08918 88236.945312 97.065094 107172.0 97.101524 541497.0 98.060234 10820.654297 98.104965 44016.339844 99.08065 63615.066406 100.039413 81558.015625 100.076035 200257.5625 105.070335 18810.117188 107.085777 268080.75 109.101448 605044.5 110.104523 54493.285156 111.080772 105274.546875 111.11705 226443.890625 112.119972 16853.496094 113.096375 20756.166016 116.070808 460002.75 117.074326 20761.792969 118.049988 26737.042969 118.086426 174838.953125 119.085075 17130.294922 120.088203 11213.657227 121.101318 815561.125 122.104568 75673.09375 122.191391 11462.067383 123.116997 264715.375 124.120361 28290.197266 125.096359 53638.332031 125.132599 27972.605469 127.112045 14445.334961 132.102127 156926.71875 133.100845 50311.707031 135.106766 24440.005859 135.116776 673574.8125 136.120285 81990.242188 137.09613 11270.311523 137.132187 101922.65625 139.111389 77501.945312 142.122162 16904.826172 147.116501 26336.099609 149.132385 319451.5 150.135101 24668.521484 151.148163 116274.523438 153.127182 54103.007812 161.131836 20283.921875 163.148071 115550.867188 164.151123 12457.706055 165.16391 88150.578125 167.143143 14614.900391 177.162796 50286.359375 191.179062 25012.076172 197.07135 11628.833008 205.194275 15566.935547 228.194763 13824.481445 245.224991 60841.570312 247.241837 316966.84375 248.245193 94337.140625 256.260498 14945.342773 263.23465 54303.382812 265.252106 439101.25 266.255341 96088.789062 283.173584 17104.742188 294.277191 24392.212891 308.293823 127243.726562 309.295258 40552.242188 312.286987 16448.828125 336.285797 56825.359375 336.323944 121546.039062 338.341156 80484.695312 354.300018 796781.0 354.33902 37708.898438 354.405121 47409.960938 355.278961 1262705.5 356.282593 211045.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016340491 PEPMASS=354.3 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C18:1 (delta mass:264.245) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h17-19H,3-16H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1 INCHIAUX=DIJYDCGQAWDSFY-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340491 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340491 SCANS=2086 57.070614 1867.493652 58.420086 1924.306274 59.049847 6732.680176 59.819721 1452.230347 60.383492 1208.363281 63.561836 1286.147339 67.013969 16305.477539 67.054832 2359.760498 69.07048 8227.328125 75.310989 1326.890991 80.948402 6285.350586 81.070419 3670.35083 83.086044 7738.370117 87.044556 2662.107666 88.367691 1760.620605 90.055466 189895.03125 91.057709 2780.890625 95.086014 5820.362793 96.889893 1593.855713 97.10154 6867.112305 107.085991 1475.363892 111.117081 6757.492676 121.065544 1568.815552 121.101479 1896.723755 122.777695 1445.674683 125.132698 1653.500854 135.116455 2024.296509 136.807404 1340.022339 138.843567 1375.572266 149.275787 1336.910645 153.128052 1334.597534 246.142807 1590.609741 261.390625 1550.291992 285.009674 2216.676025 354.299408 2316.129395 354.586548 1534.540527 END IONS BEGIN IONS TITLE=CCMSLIB00016340492 PEPMASS=354.3 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C18:1 (delta mass:264.245) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h17-19H,3-16H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1 INCHIAUX=DIJYDCGQAWDSFY-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340492 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340492 SCANS=2087 74.25415 0.0 74.254753 0.0 74.255363 0.0 75.02298 0.0 75.023598 0.0 75.024208 0.0 75.02668 3001.210449 75.029129 0.0 75.029747 0.0 75.030365 0.0 77.001633 0.0 77.002274 0.0 77.002914 0.0 77.006119 5770.062988 77.009315 0.0 77.009956 0.0 77.010597 0.0 79.016953 0.0 79.017616 0.0 79.018288 0.0 79.021614 6276.530762 79.02494 0.0 79.025604 0.0 79.026276 0.0 80.151657 0.0 80.152336 0.0 80.153015 0.0 80.155739 2336.308594 80.158455 0.0 80.159142 0.0 80.159821 0.0 81.065338 0.0 81.066032 0.0 81.066727 0.0 81.07019 14853.794922 81.074333 0.0 81.07502 0.0 81.075714 0.0 83.080818 0.0 83.081535 0.0 83.082253 0.0 83.085846 12811.287109 83.090141 0.0 83.090866 0.0 83.091583 0.0 85.096405 0.0 85.097145 0.0 85.097893 0.0 85.101616 3650.283447 85.104584 0.0 85.105331 0.0 85.106079 0.0 90.046242 0.0 90.04705 0.0 90.047859 0.0 90.055153 670284.0 90.064034 0.0 90.064842 0.0 90.065659 0.0 93.03054 0.0 93.031387 0.0 93.032242 0.0 93.037346 11959.431641 93.041603 0.0 93.042458 0.0 93.043304 0.0 95.009811 0.0 95.010689 0.0 95.011566 0.0 95.015961 20692.480469 95.021217 0.0 95.022095 0.0 95.022972 0.0 95.079231 0.0 95.080109 0.0 95.080994 0.0 95.086266 15106.141602 95.090652 0.0 95.09153 0.0 95.092415 0.0 97.094635 0.0 97.095535 0.0 97.096443 0.0 97.101891 13158.539062 97.106392 0.0 97.1073 0.0 97.108208 0.0 103.198875 0.0 103.199867 0.0 103.200859 0.0 103.204842 2528.006104 103.208794 0.0 103.209785 0.0 103.210785 0.0 107.078766 0.0 107.079811 0.0 107.080864 0.0 107.086121 4223.248047 107.090309 0.0 107.091362 0.0 107.092415 0.0 109.09317 0.0 109.094254 0.0 109.095337 0.0 109.101822 16285.083984 109.107208 0.0 109.108292 0.0 109.109375 0.0 111.110512 0.0 111.111618 0.0 111.112732 0.0 111.117172 2740.558594 111.121582 0.0 111.122696 0.0 111.123802 0.0 117.064209 0.0 117.065414 0.0 117.066612 0.0 117.072617 14162.790039 117.079803 0.0 117.081009 0.0 117.082207 0.0 121.059845 0.0 121.061111 0.0 121.06237 0.0 121.067429 2873.929199 121.072594 0.0 121.073853 0.0 121.075119 0.0 121.091545 0.0 121.092812 0.0 121.094078 0.0 121.101662 18089.441406 121.108208 0.0 121.109467 0.0 121.110733 0.0 131.077301 0.0 131.07872 0.0 131.080154 0.0 131.088684 23205.148438 131.095383 0.0 131.096817 0.0 131.098236 0.0 131.099655 0.0 135.073425 0.0 135.074921 0.0 135.076401 0.0 135.083847 3869.987549 135.089813 0.0 135.091293 0.0 135.092789 0.0 135.104706 0.0 135.106186 0.0 135.107681 0.0 135.116623 15363.359375 135.12413 0.0 135.12561 0.0 135.127106 0.0 149.120255 0.0 149.121979 0.0 149.123703 0.0 149.132339 4319.232422 149.139236 0.0 149.140976 0.0 149.1427 0.0 151.137207 0.0 151.138962 0.0 151.140732 0.0 151.147781 3068.708252 151.154922 0.0 151.156677 0.0 151.158447 0.0 165.15123 0.0 165.153244 0.0 165.155258 0.0 165.165314 3058.802734 165.173538 0.0 165.175552 0.0 165.177567 0.0 193.104034 0.0 193.106583 0.0 193.109131 0.0 193.121857 4968.888184 193.135208 0.0 193.137756 0.0 193.140305 0.0 247.211975 0.0 247.215668 0.0 247.219345 0.0 247.24147 20972.279297 247.263046 0.0 247.266739 0.0 247.270432 0.0 257.357361 0.0 257.361298 0.0 257.365204 0.0 257.380859 3003.18335 257.398041 0.0 257.401978 0.0 257.405884 0.0 265.217926 0.0 265.222015 0.0 265.226135 0.0 265.250702 39396.472656 265.273926 0.0 265.278015 0.0 265.282104 0.0 308.254852 0.0 308.259979 0.0 308.265106 0.0 308.290802 12939.607422 308.323944 0.0 308.329071 0.0 308.334198 0.0 313.250397 0.0 313.255676 0.0 313.260925 0.0 313.29248 28142.697266 313.316528 0.0 313.321777 0.0 313.327026 0.0 313.332306 0.0 317.86853 0.0 317.873932 0.0 317.879303 0.0 317.900787 3011.094482 317.924286 0.0 317.929657 0.0 317.935059 0.0 331.249908 0.0 331.255615 0.0 331.261353 0.0 331.301392 66164.515625 331.33371 0.0 331.339417 0.0 331.345154 0.0 334.015747 0.0 334.021545 0.0 334.027344 0.0 334.050507 2812.782471 334.073669 0.0 334.079437 0.0 334.085236 0.0 336.244537 0.0 336.250397 0.0 336.256256 0.0 336.285492 10056.828125 336.320801 0.0 336.32666 0.0 336.33252 0.0 354.235565 0.0 354.241882 0.0 354.248199 0.0 354.298798 179323.203125 354.336761 0.0 354.343079 0.0 354.349426 0.0 354.355743 0.0 383.833588 0.0 383.840729 0.0 383.84787 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340493 PEPMASS=354.3 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C18:1 (delta mass:264.2452) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h17-19H,3-16H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1 INCHIAUX=DIJYDCGQAWDSFY-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340493 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340493 SCANS=2088 51.944389 1432.260254 55.055004 1530.725098 57.070751 3273.081055 59.05011 1599.916992 60.081688 1992.541992 62.181419 1333.785278 65.679314 1228.362549 66.20253 1305.513916 67.055061 3101.071533 67.235092 1230.678833 67.299896 13666.918945 67.968216 1249.486206 69.070732 3341.838623 71.086349 2006.828369 72.501701 1294.735229 73.047699 1594.218994 81.070541 5781.827637 83.086166 2134.557129 84.044701 1523.105957 87.044685 1604.970215 88.07618 1974.391479 88.952057 1257.865356 90.055511 154235.796875 91.057976 2270.298828 93.292336 1356.08606 95.086044 6260.121094 97.101646 6999.961426 101.060204 8903.236328 103.075745 5895.206055 106.922325 1295.884644 109.101509 5994.647461 111.044411 2846.981445 111.117226 3024.274658 112.075829 2121.671875 121.101204 2530.332275 123.117188 1677.191528 135.117096 2434.346436 145.460999 1416.573486 149.132675 2333.747559 177.158203 1644.812866 180.894577 6270.129395 185.249939 1389.613892 187.985229 1417.436401 193.778397 1399.31958 202.64267 1571.858887 216.485352 1477.862183 224.48233 1704.821899 224.800888 1580.636108 233.150162 1614.310547 267.54538 1468.188354 267.603607 1311.736694 325.441742 1410.951782 347.229523 1569.731323 354.192749 1608.431152 354.301117 3262.164307 354.372589 13546.280273 374.565277 1531.51709 END IONS BEGIN IONS TITLE=CCMSLIB00016340494 PEPMASS=354.301 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C18:1 (delta mass:264.2456) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h17-19H,3-16H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1 INCHIAUX=DIJYDCGQAWDSFY-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340494 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340494 SCANS=2089 51.759266 1636.198242 55.054852 2599.296387 57.070755 2609.186768 61.011082 4384.275879 63.612709 1796.769775 67.055046 4091.928467 69.07058 5438.068848 71.086159 3383.801758 75.026917 3493.172852 77.006042 4487.546875 77.222031 1914.054932 79.021645 3612.828857 79.055069 1846.583374 79.800079 1829.057373 81.070557 6785.70166 83.08609 3444.179932 90.05555 107220.71875 93.037254 5210.679688 95.016273 7993.033203 95.086121 6143.098145 97.101952 4708.329102 109.101929 3455.55835 117.073448 5261.822754 119.187492 2172.705078 121.101723 4476.751953 131.089035 6792.024902 135.11705 3949.369385 136.817581 1920.023804 149.132492 3371.976318 227.937759 1873.48877 233.325089 2010.397217 247.24353 2088.741455 308.898651 2892.650391 331.303711 3194.59668 353.942657 2690.924561 354.297394 10058.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016340495 PEPMASS=354.302 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C18:1 (delta mass:264.2467) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h17-19H,3-16H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1 INCHIAUX=DIJYDCGQAWDSFY-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340495 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340495 SCANS=2090 69.070885 142.0 81.070938 127.0 90.055573 438.0 95.086975 128.0 121.105598 112.0 131.001114 91.0 135.114624 198.0 143.000931 105.0 149.131561 204.0 174.991318 134.0 184.075119 113.0 189.00531 229.0 203.027161 82.0 265.253479 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340496 PEPMASS=354.302 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C16:1 (delta mass:236.2158) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C21H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)22-20(18(2)3)21(24)25/h16-18,20H,4-15H2,1-3H3,(H,22,23)(H,24,25) INCHIAUX=QXVGDPSIWAAOIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340496 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340496 SCANS=2091 79.053871 1283.885864 79.054535 2320.437012 79.055206 2705.660156 79.05587 2157.605225 79.056541 1112.673096 80.947273 825.174072 80.94796 1747.425781 80.948654 2258.724609 80.949341 1983.059937 80.950035 1133.941284 81.068291 739.131042 81.068985 1701.683472 81.069679 4816.043945 81.070374 8121.233887 81.07106 9459.90332 81.071754 6646.138672 81.072449 3528.891602 81.073143 969.717102 82.943901 1457.180176 82.944611 3334.636963 82.945328 4859.15918 82.946045 4913.279297 82.946762 3469.333984 82.947479 1628.640991 82.948196 481.041229 83.084511 1219.039062 83.085228 2947.143311 83.085945 4550.432129 83.086662 4835.975586 83.087379 3548.854492 83.088104 1698.352661 83.088821 572.618286 84.777153 1010.606445 84.777893 1731.943848 84.778633 2170.841064 84.779373 2030.856201 84.780121 1358.987915 85.830811 1057.55603 85.831566 1654.185791 85.832321 1969.385498 85.833076 1755.092651 85.833832 1080.367432 90.974625 395.110413 90.975449 1250.502075 90.976273 2655.239746 90.977097 5446.275391 90.977921 5763.942383 90.978737 2972.170654 90.979561 1546.810791 90.980385 535.17981 93.068497 1410.845581 93.069344 2796.081543 93.070198 3847.31665 93.071045 3881.604004 93.071899 2893.923828 93.072754 1552.535645 95.083168 647.9198 95.084053 1671.272339 95.08493 3760.82373 95.085808 5880.325684 95.086685 5614.834473 95.08757 2656.475098 95.088448 1156.729614 95.089325 321.847443 97.09951 1379.693726 97.100418 3139.151855 97.101326 4616.916504 97.102234 4703.472168 97.103142 3324.702393 97.10405 1510.681152 109.099495 1209.471436 109.100578 2448.640381 109.101654 3248.200684 109.102737 3013.622314 109.103821 1892.0448 109.104897 655.25415 118.078148 579.546021 118.079369 2641.334229 118.080582 3996.093262 118.081802 6382.302734 118.083015 22221.195312 118.084236 75546.390625 118.085449 143952.953125 118.08667 210051.40625 118.087883 189900.515625 118.089104 117257.304688 118.090317 50492.992188 118.091537 13807.240234 118.092758 4533.847656 118.093971 3564.488281 118.095192 1270.317261 118.096397 2382.415283 118.097618 1868.302612 118.098831 509.84436 121.098267 1051.243164 121.099525 3907.207275 121.100792 6897.029785 121.102058 8955.838867 121.103317 6888.428223 121.104584 3952.948486 121.10585 1224.288696 121.107109 374.791199 123.113861 833.669678 123.115158 2307.193604 123.116455 3826.029053 123.117752 4367.224609 123.119049 3530.26416 123.120346 1934.532349 123.121635 612.424011 135.113571 1054.067017 135.115067 2730.873047 135.116547 4362.954102 135.118042 4731.48584 135.119537 3543.074951 135.121017 1734.873413 158.961761 1792.596558 158.963669 2638.243164 158.965561 2835.853027 158.967468 2230.392578 158.96936 1212.290283 237.213043 843.208435 237.216507 2418.733643 237.219971 4050.512939 237.22345 4589.058105 237.226913 3661.882812 237.230377 2004.214233 237.233841 671.710815 308.276825 495.923492 308.281952 2636.182617 308.287079 6451.884277 308.292236 10605.5625 308.297363 11909.65332 308.30249 8218.068359 308.307617 4319.358887 308.312775 1069.297363 344.754089 1128.447632 344.760162 1967.026245 344.766235 2439.215576 344.772308 2218.459473 344.778381 1425.712158 354.279663 1025.531982 354.28598 2490.126221 354.292297 6035.32959 354.298615 9896.330078 354.304962 10863.652344 354.311279 7132.570801 354.317596 3377.007324 354.323944 438.602386 END IONS BEGIN IONS TITLE=CCMSLIB00016340497 PEPMASS=354.373 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C18:0 (delta mass:266.2609) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C23H47NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h3-22H2,1-2H3,(H,24,25) INCHIAUX=BNMNWSJQGWRNAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340497 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340497 SCANS=2092 83.086624 1406.940552 87.045265 2334.118408 88.076988 3497.572998 88.113045 1515.05127 97.102272 1125.60376 102.09227 1562.579346 109.102371 2218.245117 119.314888 923.499939 123.910873 1014.395813 126.658691 1088.289551 145.425568 1016.429565 186.223709 3791.410645 212.238403 1157.681763 214.25473 1764.520386 216.07132 1117.098145 228.467438 1031.965698 284.294983 29393.513672 285.303345 6499.296875 302.861481 1184.736694 321.283051 1183.249146 324.329956 1851.544922 334.656219 1285.660278 353.358734 5318.055664 354.311188 6634.515137 354.330505 6412.01416 354.378113 161518.1875 354.415314 84375.601562 355.191681 1771.616943 355.31073 1729.233887 355.381317 55560.679688 355.418549 25807.21875 356.348206 1245.841797 356.388916 5732.880371 END IONS BEGIN IONS TITLE=CCMSLIB00016340498 PEPMASS=354.373 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C18:0 (delta mass:266.2611) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C23H47NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h3-22H2,1-2H3,(H,24,25) INCHIAUX=BNMNWSJQGWRNAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340498 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340498 SCANS=2093 83.086708 5725.52832 85.077316 4599.365234 85.10257 1240.434082 87.078087 1143.78125 88.077103 12572.820312 88.113419 8391.850586 88.46582 1276.478149 88.716034 4319.697266 89.061134 7935.004395 91.057869 11526.613281 95.086395 3981.591064 97.102112 1980.862793 102.092819 12027.706055 109.10231 2142.653809 116.108284 1408.770264 133.087387 2710.010742 144.13974 1984.101929 158.155701 4776.547363 171.412125 1183.975952 172.170746 2259.498291 180.077438 1233.47583 268.982361 1793.660034 283.177246 2111.762451 284.2659 6035.738281 284.294525 112197.453125 285.013428 7371.564941 285.297546 26770.654297 286.013947 1562.810791 308.89978 10525.172852 310.313171 1290.656494 339.329346 1619.764771 353.361816 1866.916992 354.372711 865181.8125 355.076172 6197.058105 355.191315 4292.933594 355.314789 10752.303711 355.334717 13090.084961 355.375946 273367.25 356.074249 1658.843628 356.256012 1688.9104 356.379211 23857.228516 END IONS BEGIN IONS TITLE=CCMSLIB00016340499 PEPMASS=354.373 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C18:0 (delta mass:266.2612) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C23H47NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h3-22H2,1-2H3,(H,24,25) INCHIAUX=BNMNWSJQGWRNAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340499 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340499 SCANS=2094 53.090984 343.619507 53.504711 339.701416 54.533932 346.351837 57.070412 3059.779541 58.034782 409.296509 58.545399 368.741486 65.066582 350.764832 69.070213 844.024597 71.085907 3695.989014 73.047073 548.178345 73.604179 373.339355 74.060371 465.219391 79.814087 371.495117 79.958824 358.290375 83.173462 363.738586 85.101265 489.403687 87.044189 851.62738 88.075851 5816.149902 88.112213 4590.998047 90.185844 346.04657 95.085693 491.940002 96.37851 388.568817 100.013206 406.715271 100.075783 442.071198 102.091476 2804.598389 106.257904 506.269714 114.174988 375.705902 114.88736 331.344757 115.005409 376.374573 115.103096 363.539825 116.107147 1672.967773 137.399994 379.643982 142.241287 352.658203 144.138519 1593.281738 158.081543 617.609497 158.154144 2626.599365 172.16983 868.55127 174.050385 407.894623 176.688721 440.605499 180.752899 427.953003 185.710861 464.211975 190.682983 388.296387 204.254654 405.138336 215.810654 407.398193 249.553436 490.5224 284.294708 36072.113281 284.81955 405.898438 285.009308 765.46106 313.175812 964.472534 313.213287 2179.627197 354.153137 666.487854 354.373749 384980.3125 354.409424 8872.506836 355.07077 2087.112305 355.147736 2816.663818 END IONS BEGIN IONS TITLE=CCMSLIB00016340500 PEPMASS=354.373 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C18:0 (delta mass:266.2613) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C23H47NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h3-22H2,1-2H3,(H,24,25) INCHIAUX=BNMNWSJQGWRNAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340500 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340500 SCANS=2095 79.210838 1232.093384 80.948082 1802.104004 82.945068 14159.188477 83.085701 1245.015381 88.07579 6264.330078 88.111992 1916.844604 90.976776 15557.194336 96.907166 1181.419312 97.694847 1089.798584 102.091393 2359.087646 104.364471 1191.492065 116.107018 1282.026489 132.478592 1277.255981 135.935654 1287.563721 158.154266 1405.796631 158.964081 5398.851074 163.422699 1157.44812 173.463989 1137.232544 218.919296 2088.527588 226.951248 1456.957031 284.294525 43793.613281 285.297577 9480.417969 324.325989 2140.681152 354.278442 9486.199219 354.316406 43625.269531 354.37326 266536.21875 355.246063 3845.706299 355.28891 15596.552734 355.320312 16433.650391 355.37619 96240.007812 358.6008 1290.595947 END IONS BEGIN IONS TITLE=CCMSLIB00016340501 PEPMASS=354.373 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C18:0 (delta mass:266.2613) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C23H47NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h3-22H2,1-2H3,(H,24,25) INCHIAUX=BNMNWSJQGWRNAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340501 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340501 SCANS=2096 76.583969 14993.582031 79.054382 26275.548828 81.070557 395666.1875 82.065239 21252.625 83.086143 305513.84375 85.064995 33139.183594 85.101349 79101.617188 85.105835 16167.286133 86.097076 429582.53125 86.297997 18273.119141 88.07579 35234.714844 88.112755 353861.8125 95.086082 434279.09375 96.08091 52870.921875 96.088326 17950.732422 97.101738 280865.75 98.096931 446616.9375 100.112015 36970.242188 102.091476 29991.232422 109.101654 301292.78125 111.116684 67949.992188 112.112602 93222.046875 114.127647 28155.601562 121.100845 27276.884766 123.116753 71718.78125 126.128136 154253.421875 128.14328 42871.105469 130.122421 26554.236328 137.132568 36727.371094 140.143555 814349.625 153.15126 20511.167969 154.158829 94630.007812 165.90834 16918.583984 168.174454 58115.644531 182.191574 18391.818359 226.253616 32886.355469 240.268616 24053.314453 254.282211 17312.289062 262.225677 30905.892578 262.263733 20052.195312 266.284454 1272791.125 268.300568 38449.429688 280.300018 644873.3125 284.294952 1961295.5 294.315887 29264.767578 298.310455 59808.066406 310.345856 41872.660156 336.362671 7027136.5 354.373352 32522268.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340502 PEPMASS=354.374 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C18:0 (delta mass:266.2615) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C23H47NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h3-22H2,1-2H3,(H,24,25) INCHIAUX=BNMNWSJQGWRNAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340502 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340502 SCANS=2097 71.085106 82.0 88.076355 394.0 88.110641 103.0 93.069748 129.0 95.085144 249.0 97.064735 162.0 99.082291 83.0 100.075096 143.0 102.090691 392.0 105.074837 95.0 109.061104 156.0 109.099602 111.0 111.08149 115.0 111.117554 93.0 116.105553 89.0 119.084572 260.0 121.064018 91.0 121.100838 254.0 123.041481 454.0 123.081123 522.0 123.117523 170.0 124.999748 159.0 125.018616 92.0 131.085358 86.0 133.10173 136.0 135.078445 102.0 137.099167 117.0 139.07489 144.0 144.140259 215.0 149.131256 103.0 151.074158 95.0 151.150803 128.0 153.090042 108.0 158.152603 170.0 163.072891 132.0 164.075607 95.0 165.049744 88.0 165.089005 116.0 172.173645 180.0 173.12825 97.0 175.150757 76.0 177.088593 147.0 179.068207 223.0 179.105927 182.0 181.083023 148.0 183.063278 139.0 184.073044 211.0 193.088013 198.0 193.124008 82.0 195.101151 139.0 197.115585 109.0 205.089554 118.0 209.078934 497.0 214.216644 94.0 221.118317 117.0 223.094208 641.0 237.110962 191.0 264.270905 84.0 265.104797 86.0 284.296021 6178.0 285.29776 1465.0 286.299713 214.0 294.136444 157.0 294.169067 89.0 295.143768 129.0 312.326904 125.0 352.184601 152.0 352.297913 114.0 353.156158 340.0 353.191681 131.0 353.299744 77.0 354.373749 14867.0 355.135071 176.0 355.169067 168.0 355.285217 117.0 355.377411 4148.0 356.175446 94.0 356.3797 624.0 357.261993 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340503 PEPMASS=355.258 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C14:1 (delta mass:208.1817) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C19H34N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(23)21-16(19(24)25)14-15-17(20)22/h12-13,16H,2-11,14-15H2,1H3,(H2,20,22)(H,21,23)(H,24,25) INCHIAUX=WXLIUCSQDUNXTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340503 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340503 SCANS=2098 79.054695 39849.304688 80.058128 2239.030273 81.034081 2199.427734 81.070389 106260.773438 82.073784 2689.246826 83.050499 11907.576172 83.060883 328123.9375 83.085968 59685.445312 84.044876 574477.875 84.064262 14977.108398 84.08136 15015.870117 84.089203 1925.202271 84.562782 1602.870361 85.028885 33786.632812 85.048264 27315.724609 85.065269 34951.242188 85.101593 11338.224609 87.080872 10345.640625 91.054504 14990.458008 93.070274 77331.398438 94.073547 8588.297852 95.049622 17583.105469 95.085899 159292.53125 96.089241 9357.773438 97.028694 1873.582764 97.065186 34562.324219 97.095627 1866.000732 97.101456 47079.539062 98.105103 2287.530762 99.044365 9873.806641 99.080734 25082.746094 100.076187 2983.109375 100.083839 1827.837402 101.071236 212052.8125 102.055283 66045.382812 102.074577 8423.81543 102.389336 1547.7854 105.07003 15909.069336 107.049362 2662.9021 107.08577 97997.234375 108.089172 8435.040039 109.065048 13148.303711 109.101379 145927.515625 110.104752 12983.985352 111.044456 3301.531738 111.080635 138835.0 111.116928 21851.677734 112.083794 12071.287109 113.059738 3344.917969 113.071121 6498.39209 113.096268 17697.652344 114.09166 2857.714355 115.08667 20087.365234 115.819008 1720.262329 116.070732 2898.821289 117.07019 8060.448242 119.085564 26894.175781 121.064926 3670.4646 121.10128 237982.421875 122.104599 28180.234375 123.080353 17358.794922 123.108582 3134.103516 123.116852 52651.085938 124.120506 3713.552246 125.059776 3650.028564 125.096237 55877.171875 125.132462 2510.446777 126.099548 3474.35376 127.075287 6576.041016 127.111855 14400.416016 129.065887 982672.75 130.04985 2060880.5 130.069626 70404.203125 131.053329 134829.0625 131.068039 2716.836914 131.085831 13886.735352 132.054092 7477.757324 133.064957 2311.834473 133.101089 29541.507812 134.104401 2977.330811 135.080765 12676.373047 135.116714 140145.484375 136.120056 15476.663086 137.059723 6044.20459 137.09581 18919.339844 137.132187 10223.193359 139.075516 12483.110352 139.111633 18307.908203 141.090988 7368.981445 142.122711 2543.892822 143.070053 1771.235107 143.085175 2388.72583 143.106171 3017.405029 145.101257 12297.720703 147.076263 859193.6875 147.115234 16297.618164 148.061325 2970.747559 148.07991 56907.867188 149.060226 2379.252197 149.081421 2698.492188 149.095947 20892.720703 149.132294 40094.769531 150.135651 6909.758789 151.074799 3521.393799 151.111618 17637.445312 151.147812 2600.639893 153.090881 13265.286133 153.127045 3499.557617 154.122223 9003.092773 155.07132 1880.011719 155.10611 13222.832031 157.086273 2885.486084 157.101227 6867.556641 159.076157 20599.064453 159.103806 2009.603638 159.116684 10196.758789 161.096298 6945.408203 161.132126 6201.183594 163.074707 7489.990723 163.111206 14136.671875 163.148712 5907.444824 165.090729 8703.635742 165.127335 8378.650391 167.106522 31699.345703 168.109283 2253.738037 169.100739 2092.722412 169.121887 8951.174805 171.101593 3331.036377 171.116455 3487.397217 172.133453 5486.987793 173.095535 5259.0 173.117081 10206.799805 173.13118 3686.563232 175.097015 4319.457031 175.111496 10623.324219 175.147308 3849.700684 177.090515 2775.100098 177.12674 11308.359375 178.129669 1582.490967 179.106598 13116.327148 179.14183 2199.23999 181.086014 2319.315918 181.121918 8036.998047 183.101318 14224.089844 183.116104 2338.0271 183.137375 1979.449097 184.104889 2228.771973 185.131836 2181.077393 187.111542 2549.328125 187.13237 3050.78125 189.111771 7907.542969 189.12764 2495.435303 191.10672 7224.137695 191.179108 169673.65625 192.182755 30709.677734 193.087143 1738.09436 193.122375 10120.091797 194.125107 2143.758789 195.101303 2982.655518 195.138138 6866.36377 197.117599 3080.550293 197.18959 2562.971436 199.094803 1925.053589 199.14827 2343.599854 199.31691 1869.630005 201.128464 2167.542969 201.1474 2432.264404 201.16449 3413.625 203.126877 2782.535156 203.179581 2793.782715 205.121399 3039.700439 207.137421 2903.734131 209.116013 3001.258057 209.189682 169684.59375 210.193375 30712.318359 211.195114 1564.226807 213.164764 1612.347778 213.184692 2159.42334 217.142593 3566.096924 221.114685 1673.66687 223.131943 2940.685547 225.148376 1988.791382 225.239975 1734.816528 226.216171 117521.304688 227.126953 2919.501953 227.219055 20392.748047 239.181198 2321.332764 245.225998 3842.43335 247.207016 2279.393066 249.184158 2303.864014 257.19043 2704.211182 263.199707 5889.384766 263.236328 10469.050781 264.236176 2215.323975 268.263 6100.423828 273.18338 8285.588867 275.200165 14811.341797 277.214874 2954.671143 291.194366 14241.81543 291.225891 2234.499756 292.197815 2438.577393 292.227631 9410.220703 293.177399 1867.478027 293.21051 10224.931641 297.204803 2842.56958 299.12677 2373.640381 303.195007 3439.314453 303.231354 2992.95752 308.901459 2170.42749 309.204315 2067.237549 309.253204 6475.056641 310.235962 5668.755859 319.190247 2347.640869 319.226624 6573.939453 321.203217 7127.746582 321.241089 8074.959961 337.244843 25360.199219 338.22998 36231.722656 339.235168 7639.007324 354.26355 2084.381836 355.190796 3010.115967 355.259308 71129.140625 356.189026 1914.561401 356.263306 25594.40625 357.195892 10801.31543 357.266174 2583.24292 357.310425 11870.745117 END IONS BEGIN IONS TITLE=CCMSLIB00016340504 PEPMASS=355.259 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Asparagine-C15:1 (delta mass:222.1986) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC=CC(=O)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C19H34N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(23)21-16(19(24)25)15-17(20)22/h13-14,16H,2-12,15H2,1H3,(H2,20,22)(H,21,23)(H,24,25) INCHIAUX=UWNRRWPRLIYRJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340504 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340504 SCANS=2099 75.838333 1980.287842 76.026566 2051.16626 77.114067 1764.360596 81.070068 7593.69873 83.085747 7710.300781 87.055458 69496.90625 87.063759 2901.0979 88.039536 122269.523438 93.070137 4491.801758 95.085419 5147.605469 97.065018 4470.96582 97.101334 2210.882568 107.085594 3281.540039 109.101143 5832.811035 115.183189 2082.52002 116.034538 7974.220215 121.10144 9622.080078 123.117149 5423.912109 133.060974 134549.234375 135.116882 7168.835938 142.93866 2961.390381 149.133026 3749.178223 205.195572 7303.575684 223.206131 7027.566895 246.212555 2490.452637 279.901764 2522.476562 292.227936 5334.536133 308.900604 5204.335449 310.238617 16148.743164 338.233795 21885.992188 355.15274 11013.15918 355.251434 2845.983887 END IONS BEGIN IONS TITLE=CCMSLIB00016340505 PEPMASS=355.271 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C12:1 (delta mass:180.1522) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C18H34N4O3/c1-2-3-4-5-6-7-8-9-10-13-16(23)22-15(17(24)25)12-11-14-21-18(19)20/h10,13,15H,2-9,11-12,14H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21) INCHIAUX=AYGWSYKKVSCHLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340505 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340505 SCANS=2100 52.860123 1166.686523 55.054794 3439.286865 56.965183 1169.452148 60.056156 12349.520508 67.054558 2094.849854 69.070351 3122.56543 70.038605 1090.325317 70.061714 2521.128906 70.065514 45128.808594 71.049553 2969.140625 72.0811 3981.887939 74.023949 1139.008789 81.070038 7138.38623 83.060638 3108.149902 83.085709 5632.192871 84.044418 3762.502197 84.081039 3621.990967 84.135506 1271.149414 85.064827 1523.109253 88.076027 2296.331299 93.070068 2122.765137 95.060448 2539.276611 95.085732 6506.037109 97.065025 1475.933838 97.075813 3870.228027 97.101189 3851.340088 100.930542 1187.373047 107.08567 4176.861816 108.287933 1137.572632 109.101463 3254.469727 112.079773 2298.58374 112.087051 26066.28125 113.070915 9157.680664 114.102913 8716.407227 115.086678 29024.365234 116.070732 39852.238281 116.078789 2846.45166 121.101158 7700.244141 121.51786 1192.721069 129.06572 5186.314941 130.05011 16488.109375 130.09758 8396.733398 135.116592 1561.608765 139.110016 1250.922363 140.081604 1889.825562 142.017685 10147.591797 147.07634 4450.976074 157.108536 3825.101074 158.092621 95878.875 159.043945 1780.015137 160.028503 8171.388672 161.552933 1187.202515 163.148102 4407.524414 175.119186 58714.707031 181.159485 1788.868774 198.186142 3085.312988 203.034164 18386.279297 221.044693 10864.145508 226.050171 2383.580078 250.215775 1379.976318 252.232681 4011.049805 273.004211 1963.483276 273.923187 1408.052856 295.239136 10706.479492 296.222565 33770.230469 314.146271 2600.793457 332.156311 5650.615723 337.259186 4595.288086 338.243866 36248.285156 355.270752 286389.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016340506 PEPMASS=355.296 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C14:1 (delta mass:208.183) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C20H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19(23)22-18(20(24)25)15-13-14-17-21/h12,16,18H,2-11,13-15,17,21H2,1H3,(H,22,23)(H,24,25) INCHIAUX=SRHNOMHBLAJIGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340506 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340506 SCANS=2101 54.926247 1131.867798 55.018555 2283.783447 55.054787 4359.831055 56.049961 3362.255371 57.070557 6205.152832 57.072918 1104.573853 67.054634 9599.930664 69.070244 12274.444336 69.378601 1182.351929 70.065552 13927.99707 70.706406 1156.057617 71.049454 1530.916626 71.085915 5697.67334 72.763184 1192.140869 73.556908 1201.757935 74.610451 1112.05188 79.054665 2619.74585 81.07 10479.848633 83.060585 1609.404663 83.085808 7884.774414 84.044624 7169.499023 84.080986 366485.8125 85.064926 2637.702393 85.101425 4248.47998 86.096581 13287.291992 93.069801 4148.324219 95.085625 10468.691406 97.101257 5383.682617 99.080399 1476.006226 101.023438 1637.966431 101.107559 11515.985352 102.054771 1752.246094 102.091606 6495.474121 107.085716 2873.938232 109.101387 8228.52832 111.080597 1562.49939 111.116776 2174.780029 112.075768 37301.734375 115.087013 3264.627686 121.101387 9111.983398 123.117439 1626.025269 126.091331 17042.316406 128.034027 2460.190674 129.065842 5108.017578 129.102341 259244.046875 130.050385 8853.594727 130.086411 150345.171875 135.116669 5846.152344 137.513062 1284.704224 140.107147 3903.903564 146.06749 1323.566895 147.076462 2135.218018 147.112915 87946.703125 149.132721 1470.469482 155.143036 1866.50354 157.134033 2282.190918 172.765106 1558.105835 175.107574 15434.375 183.111603 1512.200195 184.096909 9678.373047 189.122101 2494.084961 201.123489 71426.945312 209.19046 3065.369873 240.230072 1944.370361 292.262573 7939.768555 295.242523 1576.177002 319.275452 7866.769531 337.203613 3122.953125 337.285858 10107.15332 338.269531 6327.530273 353.174927 1938.763672 355.069458 5798.643555 355.25705 15384.477539 355.296173 172887.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016340507 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C18:0 (delta mass:266.2612) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NCCCCN INCHI=InChI=1S/C22H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)24-21-18-17-20-23/h2-21,23H2,1H3,(H,24,25) INCHIAUX=PDKVPYKQBCYMPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340507 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340507 SCANS=2102 55.018517 3584.147461 55.054764 47029.972656 56.049999 1835.991333 57.03405 8621.670898 57.070419 121329.023438 58.07391 2557.257568 58.847473 1225.55249 59.565254 1359.864746 60.044838 2566.684814 61.931999 1396.306885 62.057896 1352.663574 62.060528 13506.015625 67.054626 63193.820312 68.057838 3683.476074 69.033913 1406.144897 69.070244 123048.007812 70.065498 2545.385254 70.073677 8201.869141 71.049507 20987.566406 71.085884 93073.757812 72.044548 2706.928223 72.081116 660897.0 73.02858 3489.871338 73.065002 12976.616211 73.08448 9977.362305 74.068398 1505.897461 74.096733 5852.228027 79.05442 18623.464844 81.070099 139342.796875 82.073509 10130.246094 83.049377 10746.151367 83.085724 121164.101562 83.090797 3250.049561 84.08094 6009.902832 84.089005 7796.533203 85.028664 3245.949951 85.06498 19338.59375 85.101326 60145.367188 86.060204 10802.131836 86.096535 34727.296875 86.104523 2503.689941 87.044518 1735.569824 88.075378 2302.709961 89.059738 3025.9104 89.107407 30841.755859 90.055061 170209.1875 90.091446 46041.78125 91.054108 8210.510742 91.058594 8833.12793 91.094711 2184.217041 93.07003 38657.675781 94.0737 2775.784424 95.015732 1643.046387 95.049301 3803.632812 95.085609 187519.625 95.418648 1799.483521 96.089012 11176.010742 97.06485 27517.867188 97.10128 127253.421875 98.059845 1875.941895 98.1045 7448.187988 99.043945 2821.203857 99.08049 20679.261719 99.091599 3148.850342 100.075745 268937.21875 101.059944 13289.327148 104.070778 2320.114746 105.069939 14384.963867 107.085625 52257.109375 108.089066 3240.656006 109.064865 7846.911621 109.101257 114229.640625 110.104584 8790.242188 111.080597 23151.841797 111.116867 61023.441406 112.120224 2570.010498 113.059074 1498.625122 113.096207 9822.357422 116.070732 3407.475342 117.069794 2155.165771 118.086174 19718.414062 119.085617 25167.884766 121.064941 2838.15918 121.101189 83152.023438 122.1045 7754.544434 123.080635 32573.619141 123.116798 65544.078125 124.120628 3238.376709 125.059898 2777.048584 125.096275 14499.098633 125.132545 19022.666016 126.135025 2444.647705 127.112137 9606.757812 129.055115 2537.625732 129.091141 1783.747192 131.08609 7714.008789 132.101868 16002.231445 133.064545 1919.398682 133.085663 2954.618408 133.101273 35470.511719 135.080612 8578.952148 135.116882 70107.65625 136.120407 4012.661133 137.05986 1697.950684 137.09639 7895.638184 137.132507 40196.90625 138.13623 2187.369873 139.111755 6885.314453 139.148468 1717.019897 141.126862 2075.240234 143.085129 2708.336426 145.101364 9391.828125 146.10463 1804.368408 147.080444 7145.049805 147.11673 26533.533203 149.06015 3441.289307 149.096298 6386.531738 149.132568 32884.113281 151.0755 37767.703125 151.11171 8046.515137 151.148163 12861.032227 153.127563 7519.908203 155.107971 1861.766113 155.142792 2510.877686 156.174026 1518.991333 157.101242 8722.545898 159.117126 10153.824219 161.09584 8741.524414 161.132507 23607.074219 162.135666 1855.872192 163.112076 3968.84375 163.148087 14809.022461 164.151688 2177.546143 165.090866 2531.965332 165.127792 8148.02002 165.163879 5877.049316 167.143234 1993.861206 169.099838 1805.847046 169.158615 3351.981934 171.116806 9327.56543 173.132751 8502.020508 175.075577 2788.219971 175.111618 19071.066406 175.148224 18814.919922 177.091034 2821.420898 177.163666 9847.02832 178.364548 1618.050659 179.142502 5580.300781 179.178955 2561.867188 181.122406 2274.536865 181.159271 2469.821289 185.132904 3851.352783 187.111816 3674.377197 187.1483 6728.539062 189.127869 12325.695312 189.163605 16647.636719 191.106339 19296.476562 191.179825 12215.482422 193.159149 3109.280762 193.195724 2825.417969 195.174606 3167.324707 199.111969 7405.199219 199.149017 1789.43457 201.126373 3797.284668 201.163925 3212.88916 203.106659 110046.476562 203.179153 11572.238281 204.110611 8823.488281 205.122589 3842.320068 205.195435 3443.014893 207.174133 2298.641602 209.190842 1774.063843 211.149063 1822.796997 213.127609 3071.128662 213.188324 1712.566406 213.738052 1724.737061 214.473312 1579.271729 215.179398 2681.761963 217.122604 115036.390625 217.195343 3907.9104 218.126419 7259.684082 219.138275 8820.443359 219.212189 3986.807129 221.189743 2219.77417 225.223129 1852.071533 226.2202 1910.108765 226.254593 2215.023438 229.158005 1844.619629 231.138474 23028.429688 231.211929 2142.35083 233.189331 2522.199463 235.206039 2397.507568 237.221573 2155.016602 238.608246 2581.949463 239.200134 1704.439453 241.159134 2762.466064 243.175583 1860.629883 245.153152 7977.658203 245.225677 3637.76416 248.632507 3092.710938 249.25679 2314.90625 259.167877 11851.804688 263.236755 10507.185547 267.267822 18239.037109 268.263336 2490.570557 271.168854 9091.369141 275.274292 9566.550781 279.278839 2890.260986 281.294037 2114.819092 284.294891 21208.861328 285.257202 9709.59082 293.282745 11862.125 294.279907 2315.124023 296.293884 3010.905518 297.220734 6422.013184 301.255127 2425.072021 301.288544 10242.353516 303.268433 30121.638672 308.295959 3407.788086 308.898865 2937.095947 310.310089 16342.537109 312.242767 6700.883789 312.288513 3503.59375 313.252655 10732.240234 313.288483 1999.324219 318.287781 3034.672119 319.262207 7621.530762 319.299469 15913.356445 321.278717 160339.765625 336.293945 7310.221191 336.329926 8558.536133 337.25061 6851.241699 337.283875 2403.730713 337.329346 7244.995117 338.341675 780669.5 339.253571 2920.891113 339.290131 46777.410156 339.345612 56699.554688 354.298279 11590.074219 354.341187 9879.067383 355.269958 379102.875 355.3685 586656.3125 356.269226 62918.230469 356.37204 39734.785156 END IONS BEGIN IONS TITLE=CCMSLIB00016340508 PEPMASS=355.369 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C18:0 (delta mass:266.2615) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NCCCCN INCHI=InChI=1S/C22H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)24-21-18-17-20-23/h2-21,23H2,1H3,(H,24,25) INCHIAUX=PDKVPYKQBCYMPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340508 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340508 SCANS=2103 74.253624 0.0 74.254227 0.0 74.254837 0.0 79.047707 0.0 79.048378 0.0 79.049042 0.0 79.054375 61402.796875 79.05809 0.0 79.058754 0.0 79.059425 0.0 79.060089 0.0 79.060745 0.0 79.061417 0.0 79.06208 0.0 79.062744 0.0 80.052864 0.0 80.053543 0.0 80.054222 0.0 80.057617 2222.72583 80.060326 0.0 80.061005 0.0 80.061684 0.0 81.028458 0.0 81.029152 0.0 81.029846 0.0 81.033302 7540.086426 81.03772 0.0 81.038414 0.0 81.039108 0.0 81.061943 0.0 81.062637 0.0 81.063332 0.0 81.064026 0.0 81.070251 224392.484375 81.073448 0.0 81.074142 0.0 81.074837 0.0 81.075531 0.0 81.076218 0.0 81.076912 0.0 81.077606 0.0 81.0783 0.0 81.078979 0.0 81.079674 0.0 81.080368 0.0 81.081055 0.0 82.024117 0.0 82.024826 0.0 82.025528 0.0 82.029053 1761.574585 82.032066 0.0 82.032776 0.0 82.033478 0.0 82.068024 0.0 82.068726 0.0 82.069435 0.0 82.07296 10912.646484 82.077255 0.0 82.077965 0.0 82.078667 0.0 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Citrulline-C12:1 (delta mass:180.1478) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C18H33N3O4/c1-2-3-4-5-6-7-8-9-10-13-16(22)21-15(17(23)24)12-11-14-20-18(19)25/h10,13,15H,2-9,11-12,14H2,1H3,(H,21,22)(H,23,24)(H3,19,20,25)/t15-/m0/s1 INCHIAUX=GZJZBMCMPZMGSV-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340509 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340509 SCANS=2104 79.05484 13120.214844 81.070457 45657.597656 83.049629 11155.121094 83.08609 29538.292969 85.029572 1300.689575 85.066177 10097.300781 85.102287 1637.796143 86.061066 1671.904053 86.069855 1205.778809 86.09787 2474.188477 89.06076 2476.195801 90.391647 1140.004883 91.050919 1070.820068 91.055702 6550.692871 93.070312 27728.863281 95.049576 12255.333008 95.080536 2855.577393 95.085945 45719.191406 96.089905 4225.84082 97.065163 13978.444336 97.077332 1996.247559 97.101601 22614.080078 99.045532 11128.895508 99.080803 23348.912109 101.024361 4587.709961 101.060905 1301.247437 105.034546 1511.205811 105.070549 8574.664062 107.044228 1290.846802 107.050575 4007.136719 107.085815 34541.15625 108.089912 1731.005127 109.065193 14273.999023 109.101463 24112.697266 109.813736 1137.628784 110.105698 1423.218872 111.045448 4862.97998 111.08194 21317.005859 111.117935 1794.968628 113.060356 5551.253418 113.063049 5485.807129 113.071205 71601.203125 113.09726 2544.435059 114.055229 23704.451172 114.075325 2493.003906 115.05925 1314.995728 115.0868 51763.820312 116.070847 9349.389648 117.070984 1777.115845 119.085846 12173.379883 121.058846 1052.519531 121.066261 7520.547363 121.101349 37457.671875 122.10556 4010.397217 123.080551 17246.744141 123.117004 10187.387695 124.084641 1577.378662 124.120399 1348.594116 125.024918 1175.090698 125.061226 6843.710938 125.096146 25854.542969 127.076859 7306.540527 127.113441 8854.638672 129.092712 1260.0896 131.087097 7475.394043 133.065582 1382.606323 133.101227 10144.259766 133.957672 1242.650024 134.106339 1568.701782 135.08046 9504.749023 135.118439 6911.746582 137.059677 13982.148438 137.095947 11343.104492 137.133545 1755.15332 138.129364 1232.219849 139.075134 10270.12793 139.113632 6173.747559 141.056473 1771.086304 141.066833 2654.504395 141.091217 11525.600586 142.050308 1129.402832 142.124176 1990.198975 143.070831 1134.079468 143.086472 1649.32251 143.108444 2319.094482 145.101181 8119.248047 147.081146 4135.489746 147.118835 6794.493164 149.061615 5510.507324 149.09613 13183.6875 149.13353 3156.784424 150.100754 1980.493286 151.077347 11081.378906 151.113708 8260.634766 153.090866 12946.443359 153.128403 1663.937012 155.106781 11097.255859 157.08905 1363.650879 157.102142 3601.359131 158.094528 12815.475586 159.058411 8338.936523 159.064697 15398.03418 159.07637 241993.09375 159.119034 6916.01416 160.080429 19645.568359 161.061493 4748.501465 161.098312 7075.179688 161.134415 1955.440552 163.075317 15751.649414 163.113693 5745.38916 163.148087 38798.433594 164.079834 1555.00061 164.153183 4667.663574 165.057144 2122.202637 165.093201 6622.416992 165.128845 2137.868652 167.070877 4130.061523 167.106522 9118.203125 168.111893 1957.965698 169.088287 8037.205566 169.124603 5487.894043 171.104263 2500.556152 171.117966 2552.235107 173.11937 5716.596191 173.133698 2140.289551 175.076996 2483.918457 175.120697 5372.819824 176.104324 1853.345215 176.486633 1190.694336 177.055496 1694.980225 177.092529 2421.117188 177.128799 1694.654541 179.071777 1443.398438 179.108337 4627.482422 180.176025 2504.23584 181.088333 1415.480225 181.124756 6191.036621 181.158661 30659.878906 182.164169 4034.735352 183.104172 7262.833008 183.118439 1694.321655 183.139908 2439.40332 187.098877 1542.671875 187.114075 5873.136719 189.093796 2353.050049 189.113937 2611.309082 189.129349 1528.035522 191.109039 1783.288086 191.145233 2130.415771 193.123932 2860.099121 195.103867 2368.817627 197.11853 2122.583496 198.187332 2181.47168 201.131073 1341.666382 202.109314 1669.012207 203.072479 2474.343994 205.123535 3182.131592 207.140442 2237.259521 209.118179 3361.76416 209.156509 2274.525635 211.134949 1493.016357 213.12944 1557.305908 217.125244 1693.903931 217.143448 1685.326538 221.155029 1610.385742 223.135834 5286.254883 240.234909 2687.068604 247.078018 1870.600098 249.151184 4602.250488 257.158813 1679.399902 257.192444 2385.678955 261.151825 1262.549072 261.187561 1288.011841 265.090027 1577.924316 275.168579 4634.645996 275.205688 4958.347656 277.183899 4701.135742 277.222076 1509.530273 279.103149 1315.173584 284.164276 1523.263428 286.123322 1378.987305 287.171814 1925.413818 287.203094 1655.241455 293.178467 5982.900391 293.217834 6617.246094 294.180359 1570.383179 294.212585 1500.514648 295.193481 2114.859863 295.236267 1971.763428 297.116089 2003.870361 298.238647 2463.519775 303.163116 2668.77002 303.199432 4575.552246 305.178802 2229.662842 305.214935 5292.604004 307.100983 5183.469727 308.105316 1791.705688 309.113953 1583.57666 310.123718 1725.14856 321.175659 1908.920288 321.216583 5797.112305 323.190125 5083.87207 323.22644 2399.668701 325.111877 4471.574707 327.125488 3942.672363 338.238403 1626.774658 338.274109 1966.870728 339.126434 4969.837891 339.190063 3895.910889 339.227478 97959.929688 340.132782 2649.299561 340.235931 19832.449219 341.236877 1421.477661 355.248505 1876.686035 356.25119 2640.168457 357.137787 7043.999023 357.247864 3742.271729 357.286377 30424.615234 358.295166 7546.681641 END IONS BEGIN IONS TITLE=CCMSLIB00016340510 PEPMASS=356.28 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C16:1 (delta mass:236.2141) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H37NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)21-19(17(2)22)20(24)25/h15-17,19,22H,3-14H2,1-2H3,(H,21,23)(H,24,25)/t17-,19+/m1/s1 INCHIAUX=NIOTYRGRZRQVJW-MJGOQNOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340510 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340510 SCANS=2105 55.054787 281789.3125 56.049919 1544953.25 56.053085 12995.205078 56.32756 18467.824219 57.033859 98144.28125 57.070236 88149.929688 60.044708 85339.054688 67.054771 228572.859375 69.066673 28525.103516 69.070465 397814.5 71.085678 35542.96875 74.06044 4816052.0 75.963173 15046.771484 78.449142 14609.117188 79.054359 90469.625 81.070221 372313.875 83.085899 300532.75 84.040123 15250.411133 84.044373 143194.125 88.039558 23878.769531 93.069717 115390.726562 95.085403 374627.46875 97.06472 20209.939453 97.101059 184952.234375 102.055008 4280599.5 106.050011 339695.3125 107.085114 42281.769531 109.101013 153822.0625 111.117241 21871.912109 112.814079 20156.9375 120.065475 9449884.0 121.101723 142180.453125 121.10923 18853.335938 123.117401 79890.039062 128.503479 15146.304688 135.116714 101527.984375 137.132355 36838.449219 141.554825 18965.035156 149.132401 26531.857422 237.221619 122613.25 292.263885 40908.597656 310.273407 116372.835938 338.267212 324132.5625 356.282684 238501.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016340511 PEPMASS=356.28 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C17:1 (delta mass:250.2306) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C20H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)21-18(17-22)20(24)25/h15-16,18,22H,2-14,17H2,1H3,(H,21,23)(H,24,25) INCHIAUX=WLLNEAQEDGVOJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340511 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340511 SCANS=2106 79.052658 1221.953979 79.053322 3924.973145 79.053993 8062.45166 79.054657 11460.433594 79.055321 12115.944336 79.055992 9729.538086 79.056656 5801.542969 79.057327 2381.719238 80.586632 1960.075073 80.587318 4438.715332 80.588005 5851.894531 80.588692 5101.310059 80.589378 2880.226318 81.067024 2173.369629 81.067719 3641.083496 81.068413 13369.008789 81.069107 47091.71875 81.069794 91375.390625 81.070488 135075.75 81.071182 124008.25 81.071877 76998.390625 81.072563 33816.941406 81.073257 9166.454102 81.073952 2439.027588 81.089188 2997.296143 81.089882 4846.567871 81.090576 5282.208984 81.091263 4225.361328 81.091957 2518.046875 83.082527 1958.545776 83.083244 3313.495605 83.083961 12202.401367 83.084679 42343.867188 83.085403 83551.859375 83.086121 125693.875 83.086838 119239.890625 83.087555 74939.914062 83.088272 33829.109375 83.088989 8303.456055 83.089714 1897.197144 85.100266 2312.657715 85.101013 4371.833008 85.101761 5599.526367 85.102501 5450.23291 85.103249 4070.662598 85.103989 2141.539307 88.033295 1962.096436 88.034073 5189.473145 88.034859 6945.822266 88.035645 12677.170898 88.036423 14539.799805 88.037209 39743.25 88.037994 142170.40625 88.038773 331553.03125 88.039558 537277.3125 88.040344 596233.4375 88.041122 409254.875 88.041908 214910.53125 88.042694 63289.011719 88.04348 18526.607422 88.044258 11715.96582 88.045044 8146.664551 88.04583 2579.611816 93.06778 1470.51062 93.068634 7711.614258 93.069481 15893.884766 93.070335 23839.386719 93.07119 22399.107422 93.072037 14224.288086 93.072891 6533.890137 93.073746 2162.441162 95.081589 2578.352051 95.082474 4860.911133 95.083351 18186.951172 95.084229 63278.117188 95.085106 124624.976562 95.085991 187115.109375 95.086868 177166.8125 95.087746 111460.84375 95.088623 50533.734375 95.089508 13319.407227 95.090385 3569.247803 95.091263 2909.062012 95.092148 811.223389 97.06337 2159.918945 97.064278 4602.286133 97.065186 6184.362793 97.066086 5916.58252 97.066994 4050.790771 97.097855 2468.519043 97.098763 7540.498535 97.09967 27083.857422 97.100578 56637.042969 97.101486 87733.726562 97.102394 88489.617188 97.103302 57226.15625 97.10421 27626.09375 97.105118 6975.965332 97.106026 949.373901 99.078789 2897.032715 99.079727 5387.791016 99.080666 6033.001465 99.081596 4424.074707 99.082535 1931.185669 102.0513 176.085236 102.052277 2831.666016 102.053253 12233.824219 102.054237 25795.058594 102.055214 40431.386719 102.05619 39789.59375 102.057167 25174.535156 102.058144 11587.451172 102.05912 3342.969482 102.060104 2319.412109 106.041794 17676.154297 106.042831 40938.839844 106.043869 92374.335938 106.044899 138921.890625 106.045937 173705.375 106.046974 502774.53125 106.048012 1733741.0 106.049049 3551864.75 106.050079 5483079.5 106.051117 5445509.0 106.052155 3499539.75 106.053192 1679418.125 106.054222 472691.59375 106.05526 154869.46875 106.056297 126798.265625 106.057335 82534.875 106.058372 33403.132812 106.059402 13610.613281 107.082008 1535.96521 107.083054 3412.956055 107.084106 11221.158203 107.085159 20036.589844 107.086212 25753.761719 107.087257 18971.060547 107.08831 10255.577148 107.089363 2252.764404 109.096466 461.614746 109.097549 3141.182373 109.098625 12114.814453 109.099709 37186.8125 109.100792 64861.496094 109.101868 85769.570312 109.102951 67740.65625 109.104034 39447.636719 109.10511 13055.318359 109.106194 2715.492676 111.11348 2230.901611 111.114586 10700.24707 111.1157 21725.667969 111.116814 32780.585938 111.11792 31258.519531 111.119034 19794.734375 111.120148 8980.793945 111.121254 2362.981201 120.059853 1096.046753 120.061104 3386.186035 120.062347 14550.960938 120.063599 47623.78125 120.064842 83976.554688 120.066093 111844.546875 120.067337 88282.046875 120.068588 51544.398438 120.069839 17210.085938 120.071083 3982.357666 120.072334 1218.170898 121.095757 702.129822 121.097023 3185.48999 121.098289 13893.790039 121.099548 32311.628906 121.100815 52127.367188 121.102081 56337.382812 121.10334 38017.003906 121.104607 19722.470703 121.105873 5881.283691 121.107132 1268.27417 123.112686 3520.915039 123.113983 15166.224609 123.11528 33350.003906 123.11657 53332.773438 123.117867 55464.515625 123.119164 36236.050781 123.120461 17972.681641 123.121758 5082.47168 123.123055 989.329529 125.129929 2318.544922 125.131256 5961.567383 125.132584 9013.870117 125.133911 9136.603516 125.135239 6438.544434 125.136566 3075.237305 128.394714 1754.262329 128.396088 4355.154297 128.397476 6476.693848 128.398849 6486.648926 128.400223 4480.464844 128.401611 1977.702393 130.209 2955.075928 130.210403 5623.891602 130.211823 7218.75 130.213226 6481.062988 130.214645 4211.459961 135.110764 377.871094 135.112244 3135.321289 135.113739 13732.642578 135.115234 29377.208984 135.116714 45633.648438 135.11821 45051.976562 135.11969 29005.419922 135.121185 13681.43457 135.122681 3774.202393 135.124161 1563.306885 137.126221 2134.539307 137.127747 2914.702148 137.129272 10512.067383 137.130798 22287.082031 137.132324 34846.371094 137.133835 34845.089844 137.135361 22178.371094 137.136887 10491.625 137.138412 2640.297363 149.126572 737.592346 149.128296 6465.535645 149.13002 17912.351562 149.131744 30462.685547 149.133484 36263.757812 149.135208 25857.203125 149.136932 13856.75293 149.138657 3675.236084 149.140381 6.48819 151.143631 1640.122314 151.145386 8809.737305 151.147156 15944.991211 151.148911 20787.191406 151.150681 15989.435547 151.152435 9294.652344 151.154205 2016.320923 163.142212 4536.681641 163.144196 15507.768555 163.146164 26928.052734 163.148148 33068.226562 163.150116 24439.017578 163.1521 13791.414062 163.154068 4791.452637 163.156052 1786.019531 177.15715 2178.477051 177.159378 6058.145508 177.161621 10904.999023 177.163864 13408.472656 177.166092 11607.154297 177.168335 6869.791016 177.170563 2503.664307 233.213425 299.876556 233.216812 5396.522461 233.220184 19924.320312 233.223572 35701.277344 233.226944 47959.820312 233.230316 38049.675781 233.233704 22179.126953 233.237076 7376.206543 233.240463 1671.630127 237.106018 2727.606445 237.109482 6066.183594 237.112946 8135.62207 237.116409 7365.49707 237.119873 4445.55127 251.218903 2029.915405 251.222672 4382.670898 251.226456 17046.292969 251.230225 54360.855469 251.234009 94182.195312 251.237778 122577.515625 251.241562 94419.710938 251.245331 54500.617188 251.249115 17096.855469 251.252884 4281.718262 251.256668 1752.723511 292.244293 98.58815 292.249023 3883.575928 292.253754 14934.069336 292.258514 26459.890625 292.263245 34809.734375 292.267975 27318.357422 292.272705 15820.724609 292.277466 5439.842773 292.282196 1174.133789 296.213928 3299.57373 296.218781 5188.116699 296.223602 5808.000977 296.228455 4760.794922 296.233276 2750.606934 310.253937 1507.297241 310.259125 5595.450195 310.264313 17975.123047 310.269501 33120.125 310.274658 46560.457031 310.279846 39872.335938 310.285034 23857.486328 310.290222 8791.307617 310.29541 1362.778442 311.172333 3670.152832 311.177551 7688.897461 311.182739 11249.481445 311.187958 11962.72168 311.193176 9305.457031 311.198364 5080.094727 311.203583 1712.823608 338.247986 12858.454102 338.253906 50207.519531 338.259796 113293.703125 338.265686 181625.5625 338.271606 195590.1875 338.277496 131837.78125 338.283417 67988.460938 338.289307 19846.423828 338.295197 5185.129883 338.301117 2144.397461 339.235931 2418.061279 339.241852 8191.086914 339.247772 14537.083008 339.253723 19623.708984 339.259644 16375.263672 339.265564 10018.875977 339.271484 3162.235107 339.277405 1002.821228 356.22937 2102.790039 356.235748 4352.964844 356.242126 9753.047852 356.248505 11324.640625 356.254883 29513.470703 356.261261 102755.992188 356.267639 308013.6875 356.274017 526048.0625 356.280396 682345.1875 356.286774 530435.875 356.293152 310597.6875 356.29953 103486.921875 356.305908 26992.560547 356.312286 6988.130859 356.318665 4541.619629 END IONS BEGIN IONS TITLE=CCMSLIB00016340512 PEPMASS=356.295 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C16:2 (delta mass:234.1985) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C24H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)25-22-21-23-18-15-14-16-19-23/h12-20H,2-11,21-22H2,1H3,(H,25,26) INCHIAUX=DDTJBPQJPVOFGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340512 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340512 SCANS=2107 78.94381 2246.240967 79.054443 9197.776367 80.480164 2103.349365 81.069916 25215.113281 83.085587 11585.503906 84.627289 2459.537598 85.101395 2909.12085 91.054146 3791.971191 93.069931 7400.842285 95.085495 25908.205078 97.064453 3988.922852 97.101295 9160.249023 98.551018 2714.210205 103.054306 5102.929688 105.06987 344012.9375 107.085564 4624.643066 109.100929 12291.306641 111.080894 2400.278564 111.116966 3253.888672 118.555443 2267.394775 119.085678 5105.623535 120.080673 9010.060547 121.101112 4556.432617 122.096344 214760.8125 123.116859 6509.378418 123.778885 2373.200439 130.064743 3723.56665 133.101151 6932.374512 135.117065 3480.53833 137.132538 4345.539062 147.116592 4514.736328 148.075653 17508.015625 151.148178 5542.401367 161.133133 3990.973877 174.059769 2895.066406 181.941986 2815.67334 190.12265 9280.253906 204.138824 6430.812012 217.194763 7443.358887 218.153961 8349.976562 221.364944 2417.272461 221.459854 2714.253418 232.169891 7283.267578 235.205444 2932.294678 246.185516 4704.997559 253.483765 2227.657471 260.20108 4095.931641 274.216583 4070.291992 283.2948 2552.993652 356.294403 72038.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016340513 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C18:0 (delta mass:266.2603) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1 INCHIAUX=UYZIMGIUGBXMOC-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340513 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340513 SCANS=2108 52.163219 2713.164795 53.002487 5368.489746 55.054588 49882.570312 57.070175 306169.3125 62.060307 27142.826172 67.050926 4374.438477 67.054337 93807.195312 67.98925 2500.63623 68.057533 2979.67041 69.069939 58910.464844 71.085617 187769.109375 72.044373 3182.89917 72.080833 49105.277344 75.02639 24944.378906 79.054321 5112.726562 79.640976 2747.833984 81.065277 5522.102539 81.069885 133102.609375 81.074661 4593.550293 83.085487 66186.265625 85.064705 2944.233154 85.101151 98629.984375 90.054947 3689745.25 93.070038 5876.243164 95.085487 175184.375 97.101242 50701.730469 104.07061 32842.902344 109.101273 68443.304688 111.116745 27750.806641 119.085106 4086.624268 121.101097 3641.706543 123.116821 32944.363281 125.13324 2653.578613 132.101685 21279.064453 136.95874 3064.763672 137.132492 16541.177734 151.148331 3284.787109 179.025604 2899.456787 184.072403 3821.971191 219.869186 4699.943359 249.25705 5240.20752 267.267883 52833.007812 270.408081 2465.189941 296.074707 5961.644043 296.294647 43287.792969 309.901154 3554.038086 310.308716 3962.824463 324.289551 51116.40625 338.268585 4051.856445 338.306061 14766.612305 356.096832 3275.799805 356.265961 42101.945312 356.316498 90317.0 356.357605 4826.661621 END IONS BEGIN IONS TITLE=CCMSLIB00016340514 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C16:0 (delta mass:238.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)22-20(18(2)3)21(24)25/h18,20H,4-17H2,1-3H3,(H,22,23)(H,24,25) INCHIAUX=OGLNTVZUARMGNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340514 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340514 SCANS=2109 76.848419 5434.0 81.070587 39702.425781 83.086037 42611.105469 85.1017 42874.574219 86.096886 234685.546875 86.101974 11096.208008 86.155006 5392.481934 87.45977 5815.29834 88.104523 5742.973633 95.0858 76776.429688 97.101776 28750.833984 109.101402 41766.902344 118.086411 4265717.0 123.116707 8456.621094 125.132423 7371.437012 132.101898 380717.84375 137.132126 10269.68457 179.396561 6277.6875 203.110657 7596.813477 227.743683 11147.995117 227.762909 6427.282715 239.236664 65419.550781 258.852234 6525.947266 276.605438 6233.647461 296.432281 6964.726562 302.863342 5739.344238 310.309814 295943.0 329.549438 6229.37793 338.305603 120292.59375 338.342896 23249.570312 356.270844 21002.498047 356.315155 597491.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016340515 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C16:0 (delta mass:238.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)22-20(18(2)3)21(24)25/h18,20H,4-17H2,1-3H3,(H,22,23)(H,24,25) INCHIAUX=OGLNTVZUARMGNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340515 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340515 SCANS=2110 72.080902 766.0 79.055008 141.0 93.070045 106.0 95.086456 289.0 97.101364 78.0 109.100952 256.0 118.08551 786.0 121.100105 108.0 131.087234 127.0 133.094894 84.0 135.115952 100.0 145.101028 85.0 159.119354 106.0 358.348755 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340516 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C16:0 (delta mass:238.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)22-20(18(2)3)21(24)25/h18,20H,4-17H2,1-3H3,(H,22,23)(H,24,25) INCHIAUX=OGLNTVZUARMGNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340516 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340516 SCANS=2111 76.178162 2012.193481 79.379875 2021.383789 81.070518 5530.765625 83.086037 3170.391357 89.917053 2184.774902 93.070412 3454.993408 93.914726 2011.437988 95.085976 9416.862305 107.085983 2887.412842 109.101791 5332.077148 118.086632 23914.542969 121.101608 9392.635742 123.117332 2008.082031 135.117065 12642.347656 137.132294 4878.837891 149.133102 4646.227539 151.147293 3470.58374 153.127182 2571.499268 206.941772 2515.451416 233.226532 17579.753906 243.2108 5604.226562 261.221466 11575.712891 279.231537 26062.105469 295.688751 2696.344971 297.242889 3551.197021 309.900116 2689.454834 311.257263 13622.061523 315.195831 2964.580566 END IONS BEGIN IONS TITLE=CCMSLIB00016340517 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C18:0 (delta mass:266.2608) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1 INCHIAUX=UYZIMGIUGBXMOC-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340517 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340517 SCANS=2112 55.054726 6885.080078 57.070328 74377.960938 57.073185 3041.269043 67.054459 14125.578125 69.070267 12652.37207 71.085754 55898.351562 72.089218 1660.304077 73.484772 1136.758301 81.069992 31857.666016 82.945244 1792.138916 83.08567 17314.455078 83.352371 1335.773682 85.064735 1342.224121 85.101181 32983.222656 88.537903 1174.952515 89.059814 16825.248047 90.054947 1964974.125 90.621933 1278.578125 90.976616 7292.46582 91.052544 2706.339355 91.058197 21195.990234 93.07003 3047.916016 95.049416 1298.146362 95.085457 42333.933594 95.837639 1070.157837 96.088684 1600.246338 97.101013 15590.023438 109.101326 19925.498047 111.116608 7796.216797 121.064819 29528.34375 121.101273 1940.553955 123.116531 9611.255859 133.085938 9192.955078 135.116623 1919.153076 137.132874 2481.249756 139.075317 2873.905029 140.05423 1293.324341 149.130844 1527.472168 165.091064 27481.568359 220.935303 3017.755127 227.127792 52918.164062 229.925781 1644.215332 265.253845 2204.80127 267.268494 1905.201782 309.900757 2947.927002 310.901611 1761.425659 316.185699 18391.796875 356.316711 28472.884766 356.357178 2127.327637 END IONS BEGIN IONS TITLE=CCMSLIB00016340518 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C16:0 (delta mass:238.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)22-20(18(2)3)21(24)25/h18,20H,4-17H2,1-3H3,(H,22,23)(H,24,25) INCHIAUX=OGLNTVZUARMGNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340518 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340518 SCANS=2113 50.571476 1198.070312 53.99345 1090.568726 55.054756 56115.015625 57.057869 2318.605957 57.070396 53001.152344 58.543114 1215.103271 61.028873 8205.640625 63.437538 1335.119995 67.054596 59018.441406 68.057983 2916.4646 69.070229 51057.386719 70.073685 5185.018555 71.085869 40809.367188 72.081085 1053919.125 73.084381 13052.064453 79.054367 7101.720215 80.259598 1381.482666 81.070061 112047.21875 82.073318 8062.67041 83.085648 67736.234375 84.088715 4993.218262 85.064674 2079.56543 85.101379 22958.835938 85.593513 1589.510986 90.976639 9341.110352 93.070145 10656.584961 95.085564 152629.53125 96.088867 12696.121094 96.094322 1471.304199 97.095093 2657.266602 97.101273 53896.144531 98.104485 3482.682129 98.97541 13154.137695 107.085312 3452.412598 109.101257 94373.46875 110.104813 11598.070312 111.11689 16742.410156 111.431808 1328.437256 116.985909 12871.527344 118.086304 841705.4375 119.090096 14731.911133 121.101357 7455.382812 123.116806 50689.902344 124.120483 5800.184082 125.132629 3268.182373 131.084976 2014.596069 133.085876 1369.814209 133.101349 2617.527344 134.99646 10844.78125 135.116943 3472.640381 137.132568 28713.996094 138.135849 1618.339966 138.839615 1371.010254 147.116913 1445.948486 149.132278 1571.282104 150.751343 1460.300903 151.148438 12921.558594 152.152191 1651.151733 158.996918 2720.338135 161.132156 2191.63916 165.163467 10426.609375 166.167694 1786.376831 175.148941 1379.461792 177.007339 12587.813477 177.163696 2110.845947 177.784805 1562.054321 179.17984 6135.537109 193.193939 1760.486572 204.330566 1453.107422 220.934631 8815.670898 235.242157 12058.601562 236.246399 3018.519287 239.237015 7164.360352 266.156433 1475.498291 288.923096 2520.74707 296.329163 1717.992554 310.309143 17956.396484 338.30542 1676.52417 355.283325 5590.205078 356.316132 7624.811523 357.273163 6702.02002 368.76123 1382.272339 END IONS BEGIN IONS TITLE=CCMSLIB00016340519 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C15:0 (delta mass:224.214) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)22-19(21(24)25)17-18(2)3/h18-19H,4-17H2,1-3H3,(H,22,23)(H,24,25) INCHIAUX=SYWJCUQBPFICDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340519 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340519 SCANS=2114 51.181911 2799.607178 51.346962 3316.107178 55.054813 52449.496094 55.25658 2997.583008 56.978703 4292.402832 57.057842 3692.456543 57.070412 195526.125 58.065674 3342.312012 60.044868 39832.144531 60.522823 5175.634766 60.525337 6619.750977 67.054596 88751.265625 69.070251 208822.53125 70.065559 5329.512207 71.085892 183436.484375 72.081131 68116.53125 73.02877 14765.766602 79.054443 16348.041992 81.070091 207914.421875 82.073601 4871.155762 83.085747 140853.359375 85.065018 4922.477539 85.101357 104954.351562 86.060349 28912.201172 86.096596 5469365.5 87.094398 6318.090332 87.099846 93813.804688 90.054955 20486.304688 93.070053 47992.441406 95.085609 291967.84375 97.064903 15334.217773 97.101364 95056.28125 99.044327 7032.868652 99.080772 5777.02832 99.116669 4712.556641 100.075706 16466.375 101.059776 9386.84668 105.069984 36279.148438 106.049797 7857.805176 107.085541 79204.257812 108.717209 3925.986328 109.093567 6621.913086 109.101288 196685.640625 111.080818 3701.200195 111.117081 43455.304688 118.049767 17626.423828 118.086571 30670.203125 119.085487 48904.789062 121.101051 87035.8125 123.116905 74351.460938 125.095734 4672.598633 125.132706 15104.90918 131.08519 8199.225586 132.10199 3514929.0 133.104385 71986.992188 135.079575 4046.928223 135.116745 104738.054688 137.096039 6399.60791 137.132278 24297.611328 145.101089 22935.351562 147.116943 63488.996094 149.095795 5863.286133 149.132721 68402.953125 151.148544 7682.219727 153.090942 4455.902832 159.117325 24082.884766 161.096115 4605.741211 161.132614 57838.730469 163.112411 8867.058594 163.148132 39366.371094 165.090881 7238.618164 165.164337 7337.293945 167.106583 9546.369141 169.101074 5016.036133 171.118378 4477.165527 175.1483 36731.226562 177.126511 5564.969238 177.163513 20648.824219 181.122284 21663.001953 183.116348 6205.411621 185.13237 8851.845703 187.148361 20025.882812 189.163681 26768.585938 193.12175 4491.181641 195.137726 26099.638672 201.164062 29257.818359 203.143204 6470.920898 203.179092 17850.767578 207.136993 4574.282715 211.148697 17367.810547 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105686.851562 356.353882 7566.643066 357.279327 317775.75 END IONS BEGIN IONS TITLE=CCMSLIB00016340520 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C16:0 (delta mass:238.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)22-20(18(2)3)21(24)25/h18,20H,4-17H2,1-3H3,(H,22,23)(H,24,25) INCHIAUX=OGLNTVZUARMGNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340520 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340520 SCANS=2115 74.25248 0.0 74.25309 0.0 74.253693 0.0 79.049232 0.0 79.049896 0.0 79.05056 0.0 79.051231 0.0 79.054565 44607.039062 79.059288 0.0 79.059959 0.0 79.060623 0.0 79.061295 0.0 81.0588 0.0 81.059486 0.0 81.060181 0.0 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356.373718 0.0 357.255981 0.0 357.26239 0.0 357.268799 0.0 357.30722 6339.632812 357.352081 0.0 357.35849 0.0 357.364899 0.0 358.186523 0.0 358.192963 0.0 358.199371 0.0 358.231537 6377.404297 358.258331 0.0 358.264771 0.0 358.27121 0.0 358.316223 0.0 358.322662 0.0 358.329102 0.0 358.335541 0.0 358.367706 40990.042969 358.41275 0.0 358.419189 0.0 358.425629 0.0 388.874451 0.0 388.881714 0.0 388.889008 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340521 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C16:0 (delta mass:238.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)22-20(18(2)3)21(24)25/h18,20H,4-17H2,1-3H3,(H,22,23)(H,24,25) INCHIAUX=OGLNTVZUARMGNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340521 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340521 SCANS=2116 81.070221 5947.838379 83.085716 4306.723633 84.519638 1026.396851 93.070267 1410.408569 95.085579 8352.759766 99.443886 1112.759644 105.069809 1477.607666 107.085487 1599.988037 109.101608 5332.290527 118.086372 130296.140625 119.085487 1412.472534 123.116745 2353.088379 127.075127 1204.646973 133.101791 1244.416138 145.100952 2219.130371 147.080826 1767.467773 159.117432 1523.130127 161.096436 1787.69165 175.112579 1473.3573 181.08725 1036.078369 187.112228 2450.592529 197.132034 1169.088745 201.089752 1157.700806 201.127151 1220.516968 205.158844 1932.843262 215.106339 1091.600342 219.101807 2245.49707 219.138367 2455.831787 223.13324 1312.243164 229.123566 3865.400879 233.153748 10517.62207 247.097702 1959.546143 247.132538 4825.581543 251.164093 10598.75 261.149261 5408.198242 275.126434 2367.183594 279.122894 2239.135254 279.160156 4545.978516 282.226288 1115.716797 289.143463 4881.922852 292.906677 1117.099487 307.12085 1406.888916 307.153168 8604.363281 315.156982 1524.967773 320.200775 1611.17334 320.293091 1412.219238 321.169464 4392.240234 328.227234 1587.865234 338.210358 1624.569458 339.180908 4239.378418 356.148987 3621.115234 356.182159 11772.608398 356.227661 16944.105469 358.433319 1322.025024 END IONS BEGIN IONS TITLE=CCMSLIB00016340522 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C16:0 (delta mass:238.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)22-20(18(2)3)21(24)25/h18,20H,4-17H2,1-3H3,(H,22,23)(H,24,25) INCHIAUX=OGLNTVZUARMGNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340522 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340522 SCANS=2117 81.070061 10918.677734 83.085678 8574.540039 85.101357 10858.25 90.834991 1547.925903 95.085594 21940.828125 97.064743 2642.30542 97.101151 5416.976562 99.044029 2486.567139 101.059792 12122.791016 107.085678 2194.116455 109.06543 1709.925171 109.101196 12923.169922 111.080658 2237.183105 111.464142 1679.531494 113.0597 2891.93042 116.100319 2132.058105 118.086288 1090037.75 119.942719 2150.807861 121.101112 4574.853027 123.041649 4645.296875 123.080223 4693.655762 123.116623 6084.274902 124.044586 2094.216553 125.05909 1552.223389 126.315002 1587.140991 127.111366 1876.06189 137.096375 2399.663086 137.133194 3157.791992 149.132355 2508.776855 151.148087 3935.750488 169.086624 1877.784424 175.956299 1696.087769 179.141861 2055.218506 183.505005 1629.01001 202.948425 1504.496582 204.130066 1890.154175 271.537933 2090.627686 296.296082 11342.876953 303.197662 2100.8125 315.155151 1934.459106 320.253937 2421.633789 321.245117 2039.165161 321.279449 3643.814697 324.289886 16357.72168 338.342224 7481.977539 356.084229 2472.967285 356.138275 2494.429688 356.176666 7542.124023 356.219299 5136.231934 356.318359 11234.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016340523 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C16:0 (delta mass:238.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)22-20(18(2)3)21(24)25/h18,20H,4-17H2,1-3H3,(H,22,23)(H,24,25) INCHIAUX=OGLNTVZUARMGNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340523 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340523 SCANS=2118 74.253387 0.0 74.253998 0.0 74.254601 0.0 75.248932 0.0 75.24955 0.0 75.250168 0.0 75.252647 7980.599121 75.255081 0.0 75.255699 0.0 75.256317 0.0 79.050102 0.0 79.050766 0.0 79.051437 0.0 79.054771 30554.714844 79.057373 0.0 79.058044 0.0 79.058708 0.0 81.064445 0.0 81.06514 0.0 81.065834 0.0 81.066528 0.0 81.069984 281975.71875 81.075531 0.0 81.076218 0.0 81.076912 0.0 81.077606 0.0 81.0783 0.0 82.069244 0.0 82.069954 0.0 82.070656 0.0 82.073479 14898.464844 82.076241 0.0 82.07695 0.0 82.077652 0.0 83.079865 0.0 83.080582 0.0 83.081299 0.0 83.082024 0.0 83.085609 194858.46875 83.09137 0.0 83.092087 0.0 83.092804 0.0 83.093529 0.0 85.060463 0.0 85.061203 0.0 85.061951 0.0 85.065666 14509.733398 85.067947 0.0 85.068687 0.0 85.069435 0.0 85.09549 0.0 85.096237 0.0 85.096977 0.0 85.097725 0.0 85.101448 177735.28125 85.108047 0.0 85.108795 0.0 85.109543 0.0 90.014366 0.0 90.015175 0.0 90.015991 0.0 90.019226 8679.27832 90.021736 0.0 90.022545 0.0 90.023354 0.0 93.063614 0.0 93.064468 0.0 93.065323 0.0 93.06617 0.0 93.070435 61814.976562 93.075417 0.0 93.076271 0.0 93.077126 0.0 95.043831 0.0 95.044708 0.0 95.045586 0.0 95.049103 9419.736328 95.051773 0.0 95.05265 0.0 95.053528 0.0 95.079025 0.0 95.079903 0.0 95.080788 0.0 95.081665 0.0 95.085182 328062.71875 95.093933 0.0 95.094818 0.0 95.095695 0.0 96.083229 0.0 96.084122 0.0 96.085014 0.0 96.085907 0.0 96.089478 35899.519531 96.093987 0.0 96.094879 0.0 96.095772 0.0 97.059044 0.0 97.059952 0.0 97.06086 0.0 97.065392 34023.769531 97.069077 0.0 97.069984 0.0 97.070892 0.0 97.094482 0.0 97.09539 0.0 97.096298 0.0 97.097206 0.0 97.100838 123050.445312 97.108032 0.0 97.10894 0.0 97.109848 0.0 98.099503 0.0 98.100426 0.0 98.101349 0.0 98.105034 9227.995117 98.109634 0.0 98.110558 0.0 98.111481 0.0 99.075356 0.0 99.076286 0.0 99.077225 0.0 99.080963 10503.30957 99.085693 0.0 99.086624 0.0 99.087563 0.0 105.063278 0.0 105.064301 0.0 105.065323 0.0 105.070435 13917.354492 105.074638 0.0 105.075661 0.0 105.076683 0.0 107.077713 0.0 107.078766 0.0 107.079819 0.0 107.080872 0.0 107.085075 79834.53125 107.092247 0.0 107.0933 0.0 107.094353 0.0 109.093025 0.0 109.094109 0.0 109.095192 0.0 109.096268 0.0 109.100594 209574.25 109.110336 0.0 109.11142 0.0 109.112503 0.0 109.113579 0.0 110.098618 0.0 110.099716 0.0 110.100807 0.0 110.105194 10689.335938 110.110664 0.0 110.111763 0.0 110.112854 0.0 111.073723 0.0 111.074837 0.0 111.075943 0.0 111.081497 18722.798828 111.087051 0.0 111.088158 0.0 111.089272 0.0 111.103706 0.0 111.10482 0.0 111.105934 0.0 111.110374 11532.924805 111.118149 54501.261719 111.123711 0.0 111.124817 0.0 111.125931 0.0 118.056717 0.0 118.057938 0.0 118.059151 0.0 118.060371 0.0 118.061584 0.0 118.062805 0.0 118.064018 0.0 118.065239 0.0 118.066452 0.0 118.067673 0.0 118.068886 0.0 118.070107 0.0 118.07132 0.0 118.072617 0.0 118.073837 0.0 118.07505 0.0 118.078621 270744.34375 118.086044 5747589.5 118.096878 78059.875 118.099525 0.0 118.100746 0.0 118.101967 0.0 118.10318 0.0 119.079506 0.0 119.080742 0.0 119.08197 0.0 119.083206 0.0 119.089371 289415.21875 119.098907 0.0 119.100143 0.0 119.101372 0.0 121.091263 0.0 121.092522 0.0 121.093788 0.0 121.095055 0.0 121.101372 173355.203125 121.110184 0.0 121.111443 0.0 121.112709 0.0 123.106773 0.0 123.10807 0.0 123.10936 0.0 123.110657 0.0 123.117134 82979.5 123.125061 0.0 123.126358 0.0 123.127655 0.0 123.128944 0.0 125.088211 0.0 125.089539 0.0 125.090866 0.0 125.097504 14624.696289 125.102821 0.0 125.104149 0.0 125.105476 0.0 133.094147 0.0 133.095612 0.0 133.097061 0.0 133.10289 11643.25293 133.107071 0.0 133.108536 0.0 133.109985 0.0 135.106033 0.0 135.107529 0.0 135.109009 0.0 135.116455 139603.046875 135.12709 0.0 135.128571 0.0 135.130066 0.0 135.131561 0.0 136.36171 0.0 136.36322 0.0 136.364731 0.0 136.370773 10408.064453 136.376801 0.0 136.378311 0.0 136.379822 0.0 137.086548 0.0 137.088074 0.0 137.0896 0.0 137.091125 0.0 137.097214 34179.476562 137.104828 0.0 137.106354 0.0 137.107864 0.0 137.123093 0.0 137.124619 0.0 137.126144 0.0 137.133759 33999.238281 137.141373 0.0 137.142883 0.0 137.144409 0.0 139.101395 0.0 139.102951 0.0 139.104507 0.0 139.112289 19011.896484 139.120117 0.0 139.121674 0.0 139.12323 0.0 147.107788 0.0 147.109482 0.0 147.111176 0.0 147.11795 9640.460938 147.124817 0.0 147.126511 0.0 147.128189 0.0 149.004623 0.0 149.006348 0.0 149.008072 0.0 149.014969 8894.293945 149.020264 0.0 149.021988 0.0 149.023712 0.0 149.120392 0.0 149.122116 0.0 149.12384 0.0 149.132477 67204.398438 149.144455 0.0 149.146179 0.0 149.147903 0.0 151.10199 0.0 151.103745 0.0 151.105499 0.0 151.112549 11324.553711 151.121368 0.0 151.123123 0.0 151.124893 0.0 151.137222 0.0 151.138992 0.0 151.140747 0.0 151.149567 16867.455078 151.156677 0.0 151.158432 0.0 151.160202 0.0 163.134476 0.0 163.136459 0.0 163.138443 0.0 163.150299 39241.839844 163.160217 0.0 163.162201 0.0 163.164169 0.0 165.078705 0.0 165.080719 0.0 165.082733 0.0 165.092789 11445.96582 165.100845 0.0 165.102859 0.0 165.104858 0.0 165.153168 0.0 165.155182 0.0 165.157196 0.0 165.165253 13036.260742 165.173309 0.0 165.175323 0.0 165.177338 0.0 176.119171 0.0 176.121384 0.0 176.123596 0.0 176.132462 8051.526855 176.141342 0.0 176.143555 0.0 176.145767 0.0 177.150131 0.0 177.152374 0.0 177.154602 0.0 177.165787 19211.087891 177.177307 0.0 177.179535 0.0 177.181778 0.0 227.724045 0.0 227.727295 0.0 227.73056 0.0 227.746857 12529.823242 227.759827 0.0 227.763092 0.0 227.766342 0.0 239.217682 0.0 239.221191 0.0 239.224701 0.0 239.242249 38582.523438 239.255844 0.0 239.259354 0.0 239.262863 0.0 247.21405 0.0 247.217728 0.0 247.22142 0.0 247.225113 0.0 247.239853 104940.84375 247.265869 0.0 247.269547 0.0 247.273239 0.0 247.276932 0.0 248.223846 0.0 248.227554 0.0 248.231262 0.0 248.246109 12046.896484 248.264557 0.0 248.26828 0.0 248.271988 0.0 263.46637 0.0 263.470428 0.0 263.474487 0.0 263.490723 9370.768555 263.50238 0.0 263.506439 0.0 263.510498 0.0 265.222961 0.0 265.227081 0.0 265.231171 0.0 265.251648 88036.867188 265.276703 0.0 265.280792 0.0 265.284882 0.0 265.289001 0.0 266.230072 0.0 266.234192 0.0 266.238312 0.0 266.258911 18512.935547 266.274445 0.0 266.278564 0.0 266.282684 0.0 277.182648 0.0 277.187042 0.0 277.191406 0.0 277.19577 0.0 277.213287 138247.96875 277.244537 0.0 277.248901 0.0 277.253296 0.0 277.25766 0.0 288.589355 0.0 288.593994 0.0 288.598663 0.0 288.617249 9061.553711 288.630646 0.0 288.635284 0.0 288.639954 0.0 309.204681 0.0 309.209839 0.0 309.214996 0.0 309.220154 0.0 309.240784 62393.632812 309.270874 0.0 309.276031 0.0 309.281189 0.0 310.268982 0.0 310.27417 0.0 310.279358 0.0 310.284546 0.0 310.310455 109189.015625 310.342377 0.0 310.347565 0.0 310.352722 0.0 310.35791 0.0 311.277924 0.0 311.283112 0.0 311.28833 0.0 311.314392 16690.59375 311.340881 0.0 311.3461 0.0 311.351318 0.0 325.183044 0.0 325.188599 0.0 325.194153 0.0 325.221985 14327.443359 325.249786 0.0 325.255341 0.0 325.260925 0.0 338.269196 0.0 338.275116 0.0 338.281006 0.0 338.304626 14326.900391 338.345917 11248.080078 338.363464 0.0 338.369354 0.0 338.375275 0.0 339.244843 0.0 339.250793 0.0 339.256714 0.0 339.262634 0.0 339.286346 101725.296875 339.328522 0.0 339.334442 0.0 339.340393 0.0 339.346313 0.0 340.261292 0.0 340.267242 0.0 340.273193 0.0 340.297028 9120.47168 340.313293 0.0 340.319244 0.0 340.325195 0.0 356.271027 0.0 356.277405 0.0 356.283783 0.0 356.315674 72415.914062 356.348755 0.0 356.355133 0.0 356.361511 0.0 356.367889 0.0 357.288544 0.0 357.294952 0.0 357.301361 0.0 357.326996 9594.541992 357.352631 0.0 357.359039 0.0 357.365448 0.0 358.335022 0.0 358.341461 0.0 358.34787 0.0 358.373627 10866.138672 358.399353 0.0 358.405792 0.0 358.412231 0.0 388.880402 0.0 388.887695 0.0 388.894958 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340524 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C16:0 (delta mass:238.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)22-20(18(2)3)21(24)25/h18,20H,4-17H2,1-3H3,(H,22,23)(H,24,25) INCHIAUX=OGLNTVZUARMGNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340524 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340524 SCANS=2119 74.25338 0.0 74.25399 0.0 74.254593 0.0 75.805527 0.0 75.806152 0.0 75.806778 0.0 75.809288 11344.989258 75.811752 0.0 75.812378 0.0 75.813004 0.0 79.050095 0.0 79.050766 0.0 79.05143 0.0 79.055428 51133.445312 79.058746 0.0 79.05941 0.0 79.060074 0.0 81.061691 0.0 81.062378 0.0 81.063072 0.0 81.065842 28492.841797 81.070068 489889.53125 81.076218 0.0 81.076912 0.0 81.077599 0.0 81.078293 0.0 82.069946 0.0 82.070656 0.0 82.071358 0.0 82.074181 14124.068359 82.076233 0.0 82.076935 0.0 82.077644 0.0 83.079857 0.0 83.080574 0.0 83.081291 0.0 83.082008 0.0 83.085602 334489.09375 83.09066 0.0 83.091377 0.0 83.092094 0.0 83.092812 0.0 84.084457 0.0 84.08519 0.0 84.085922 0.0 84.088852 13151.124023 84.091766 0.0 84.092491 0.0 84.093224 0.0 85.060455 0.0 85.061203 0.0 85.061943 0.0 85.065666 31524.451172 85.068649 0.0 85.069397 0.0 85.070137 0.0 85.095451 0.0 85.096199 0.0 85.096939 0.0 85.097687 0.0 85.10141 321102.0625 85.107109 0.0 85.107857 0.0 85.108597 0.0 93.063416 0.0 93.064262 0.0 93.065117 0.0 93.065964 0.0 93.070229 115369.132812 93.074562 0.0 93.075417 0.0 93.076263 0.0 93.077118 0.0 95.044701 0.0 95.045578 0.0 95.046463 0.0 95.049973 14185.993164 95.05349 0.0 95.054375 0.0 95.055252 0.0 95.074593 0.0 95.07547 0.0 95.076355 0.0 95.079872 32028.681641 95.081718 0.0 95.085236 632832.875 95.093933 0.0 95.09481 0.0 95.095688 0.0 96.083221 0.0 96.084114 0.0 96.085007 0.0 96.089478 27860.867188 96.093987 0.0 96.094879 0.0 96.095772 0.0 97.059044 0.0 97.059952 0.0 97.060852 0.0 97.065392 32476.626953 97.069046 0.0 97.069954 0.0 97.070862 0.0 97.094452 0.0 97.09536 0.0 97.096268 0.0 97.097176 0.0 97.100807 184723.25 97.108017 0.0 97.108925 0.0 97.109833 0.0 99.075348 0.0 99.076286 0.0 99.077217 0.0 99.080963 20273.964844 99.084732 0.0 99.08567 0.0 99.086601 0.0 101.299133 0.0 101.300102 0.0 101.301071 0.0 101.304939 11774.769531 101.3088 0.0 101.309761 0.0 101.31073 0.0 102.494286 0.0 102.49527 0.0 102.496254 0.0 102.500191 13794.832031 102.502975 0.0 102.50396 0.0 102.504944 0.0 107.077431 0.0 107.078484 0.0 107.079536 0.0 107.080589 0.0 107.085846 113401.359375 107.092209 0.0 107.093254 0.0 107.094307 0.0 109.092987 0.0 109.094063 0.0 109.095146 0.0 109.09623 0.0 109.101631 365269.5625 109.110329 0.0 109.111412 0.0 109.112495 0.0 109.113579 0.0 110.09861 0.0 110.099709 0.0 110.100807 0.0 110.105186 20016.697266 110.110657 0.0 110.111755 0.0 110.112854 0.0 111.074829 0.0 111.075935 0.0 111.077049 0.0 111.08149 14023.94043 111.08593 0.0 111.087044 0.0 111.088158 0.0 111.110367 0.0 111.111481 0.0 111.112595 0.0 111.118149 58965.367188 111.123688 0.0 111.124794 0.0 111.125908 0.0 113.090569 0.0 113.091713 0.0 113.09285 0.0 113.09742 15485.126953 113.101997 0.0 113.103142 0.0 113.104279 0.0 118.056717 0.0 118.05793 0.0 118.059151 0.0 118.060364 0.0 118.061577 0.0 118.062798 0.0 118.064011 0.0 118.065231 0.0 118.066444 0.0 118.067665 0.0 118.068878 0.0 118.070099 0.0 118.071312 0.0 118.072533 0.0 118.073746 0.0 118.074966 0.0 118.076187 0.0 118.0774 0.0 118.078621 0.0 118.079834 0.0 118.081055 0.0 118.086044 12405417.0 118.096878 180772.640625 118.098335 0.0 118.099579 0.0 118.1008 0.0 118.10202 0.0 118.103233 0.0 119.079559 0.0 119.080795 0.0 119.082024 0.0 119.08326 0.0 119.089424 707672.5625 119.101509 0.0 119.102745 0.0 119.103973 0.0 120.084015 0.0 120.085266 0.0 120.08651 0.0 120.092751 21378.714844 120.096413 0.0 120.097664 0.0 120.098915 0.0 121.091301 0.0 121.09256 0.0 121.093826 0.0 121.095093 0.0 121.10141 284746.28125 121.111679 0.0 121.112946 0.0 121.114212 0.0 123.10701 0.0 123.108307 0.0 123.109596 0.0 123.110893 0.0 123.117371 178630.59375 123.127663 0.0 123.128952 0.0 123.130249 0.0 133.092682 0.0 133.094147 0.0 133.095596 0.0 133.101425 17388.380859 133.107239 0.0 133.108688 0.0 133.110153 0.0 135.107651 0.0 135.109146 0.0 135.110626 0.0 135.118088 178210.65625 135.126984 0.0 135.128464 0.0 135.129959 0.0 137.084961 0.0 137.086487 0.0 137.087997 0.0 137.089523 0.0 137.095612 112628.15625 137.104813 0.0 137.106339 0.0 137.107864 0.0 137.10939 0.0 137.123093 0.0 137.124619 0.0 137.126144 0.0 137.12767 0.0 137.133759 71211.140625 137.142883 0.0 137.144409 0.0 137.145935 0.0 139.101379 0.0 139.102936 0.0 139.104492 0.0 139.112274 44013.128906 139.120117 0.0 139.121674 0.0 139.12323 0.0 147.107788 0.0 147.109482 0.0 147.111176 0.0 147.117935 16544.384766 147.124695 0.0 147.126389 0.0 147.128082 0.0 149.120193 0.0 149.121918 0.0 149.123657 0.0 149.132294 116006.976562 149.142715 0.0 149.144455 0.0 149.146179 0.0 149.147903 0.0 151.10022 0.0 151.101974 0.0 151.103745 0.0 151.112549 30880.392578 151.121353 0.0 151.123123 0.0 151.124878 0.0 151.137222 0.0 151.138977 0.0 151.140747 0.0 151.149551 28016.898438 151.158447 0.0 151.160202 0.0 151.161972 0.0 159.105713 0.0 159.10762 0.0 159.109528 0.0 159.117142 18859.556641 159.126648 0.0 159.128555 0.0 159.130463 0.0 161.121567 0.0 161.12352 0.0 161.125458 0.0 161.135147 20544.679688 161.142914 0.0 161.144852 0.0 161.14679 0.0 163.136444 0.0 163.138428 0.0 163.140411 0.0 163.150284 56046.617188 163.160202 0.0 163.162186 0.0 163.164169 0.0 165.153168 0.0 165.155182 0.0 165.157196 0.0 165.165237 21117.992188 165.175308 0.0 165.177322 0.0 165.179337 0.0 167.059891 0.0 167.061935 0.0 167.063995 0.0 167.072189 13136.071289 167.080399 0.0 167.082443 0.0 167.084488 0.0 175.136734 0.0 175.138931 0.0 175.141129 0.0 175.149918 15475.828125 175.158707 0.0 175.160904 0.0 175.163101 0.0 177.152359 0.0 177.154602 0.0 177.15683 0.0 177.168015 22171.474609 177.177002 0.0 177.17923 0.0 177.181473 0.0 201.475708 0.0 201.478424 0.0 201.48114 0.0 201.491989 15468.96875 201.503143 0.0 201.505859 0.0 201.508575 0.0 217.124161 0.0 217.127197 0.0 217.130234 0.0 217.145401 29290.277344 217.160568 0.0 217.163605 0.0 217.166641 0.0 221.136154 0.0 221.139267 0.0 221.142395 0.0 221.154861 15675.09668 221.170456 0.0 221.173584 0.0 221.176697 0.0 224.543762 0.0 224.546951 0.0 224.55014 0.0 224.562912 12676.427734 224.575607 0.0 224.578812 0.0 224.582001 0.0 228.882278 0.0 228.885559 0.0 228.88884 0.0 228.901978 13126.665039 228.9151 0.0 228.918396 0.0 228.921677 0.0 239.214172 0.0 239.217682 0.0 239.221191 0.0 239.224701 0.0 239.242249 84569.21875 239.259796 0.0 239.263306 0.0 239.266815 0.0 241.173843 0.0 241.177399 0.0 241.180939 0.0 241.198715 18815.744141 241.208755 0.0 241.212311 0.0 241.215866 0.0 247.213837 0.0 247.217514 0.0 247.221207 0.0 247.224884 0.0 247.243332 139699.765625 247.265762 0.0 247.269455 0.0 247.273148 0.0 247.276825 0.0 259.183044 0.0 259.186981 0.0 259.190948 0.0 259.206787 20574.505859 259.218048 0.0 259.221985 0.0 259.225952 0.0 265.222961 0.0 265.227051 0.0 265.23114 0.0 265.251617 152723.421875 265.280792 0.0 265.284882 0.0 265.288971 0.0 265.293091 0.0 266.238281 0.0 266.242401 0.0 266.246521 0.0 266.258881 14911.870117 266.279419 0.0 266.283539 0.0 266.287659 0.0 277.161377 0.0 277.165741 0.0 277.170105 0.0 277.1745 0.0 277.187622 32652.730469 277.196808 0.0 277.214325 535525.6875 277.257629 0.0 277.262024 0.0 277.266388 0.0 293.182068 0.0 293.186829 0.0 293.191589 0.0 293.210632 14995.416992 293.229584 0.0 293.234344 0.0 293.239105 0.0 304.993378 0.0 304.998413 0.0 305.003479 0.0 305.023682 20250.695312 305.039062 0.0 305.044098 0.0 305.049164 0.0 309.199799 0.0 309.204956 0.0 309.210114 0.0 309.215271 0.0 309.241058 274608.3125 309.281464 0.0 309.286621 0.0 309.291779 0.0 310.269257 0.0 310.274445 0.0 310.279633 0.0 310.284821 0.0 310.31073 302740.25 310.347534 0.0 310.352722 0.0 310.35791 0.0 310.363098 0.0 311.283112 0.0 311.28833 0.0 311.293518 0.0 311.31958 75558.015625 311.346069 0.0 311.351288 0.0 311.356506 0.0 338.269196 0.0 338.275085 0.0 338.280975 0.0 338.310486 66379.65625 338.345917 21655.433594 338.370026 0.0 338.375946 0.0 338.381836 0.0 339.251434 0.0 339.257355 0.0 339.263306 0.0 339.269226 0.0 339.298859 123383.28125 339.328491 0.0 339.334442 0.0 339.340363 0.0 340.261292 0.0 340.267242 0.0 340.273193 0.0 340.296997 20505.779297 340.314606 0.0 340.320557 0.0 340.326508 0.0 356.26593 0.0 356.272339 0.0 356.278717 0.0 356.285095 0.0 356.316986 165257.78125 356.367859 0.0 356.374268 0.0 356.380646 0.0 357.282135 0.0 357.288544 0.0 357.294952 0.0 357.320557 30210.533203 357.352631 0.0 357.359039 0.0 357.365448 0.0 380.549713 0.0 380.556732 0.0 380.563782 0.0 380.591949 16923.390625 380.620117 0.0 380.627167 0.0 380.634216 0.0 388.880402 0.0 388.887695 0.0 388.894958 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340525 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C15:0 (delta mass:224.2142) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)22-19(21(24)25)17-18(2)3/h18-19H,4-17H2,1-3H3,(H,22,23)(H,24,25) INCHIAUX=SYWJCUQBPFICDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340525 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340525 SCANS=2120 55.018505 1150.902588 55.054726 1541.337769 57.070305 14119.376953 67.054688 4408.485352 69.070168 20428.267578 71.08577 9913.766602 71.33477 1130.791382 73.028679 65583.476562 74.032066 2515.799072 76.687431 1346.837646 80.948143 2033.62915 81.070068 15263.382812 83.08564 10446.520508 85.101257 7950.033691 86.096519 518954.3125 87.044052 5215.306152 87.099823 6947.044434 89.059761 57832.109375 90.063118 2440.240479 94.387085 1319.019043 95.085426 19157.046875 97.101151 8978.288086 100.076012 1400.224487 102.431389 1122.608887 102.521637 1291.177612 106.049416 1617.457764 109.101036 10682.088867 111.116325 1233.486694 118.050285 1682.250122 123.116753 7108.928223 132.101929 345444.96875 133.086014 26165.732422 133.105759 9667.592773 134.089508 2889.310059 135.116165 1232.545532 151.149109 1258.044556 177.112198 5774.413086 205.106445 2137.484131 268.298218 2453.978271 273.52356 1184.959717 275.199158 5039.118652 279.725067 1152.385254 283.174072 12533.274414 309.8992 5074.438965 310.309875 8385.123047 310.895569 1682.590454 311.17041 1947.484009 341.631927 1226.306274 356.317383 11308.12207 END IONS BEGIN IONS TITLE=CCMSLIB00016340526 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-aminovaleric acid-C16:0 (delta mass:238.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CCC)C(=O)O INCHI=InChI=1S/C21H41NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-20(23)22-19(17-4-2)21(24)25/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25) INCHIAUX=VMIQRIZKZBTYPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340526 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340526 SCANS=2121 53.039158 1232.459229 55.018406 1425.921753 55.054783 161084.5625 56.049957 6130.504395 56.058121 6619.532715 57.03397 7267.691406 57.057777 9237.137695 57.070404 194120.515625 58.065666 1424.835327 58.073727 9965.487305 60.04488 4595.459473 61.011074 1472.240845 62.060459 1766.682373 67.054619 57407.121094 67.651375 948.918945 68.058083 2460.895996 69.070251 94089.734375 70.065506 4497.864258 70.073563 4839.404785 71.049515 5910.603027 71.085907 169455.9375 72.044754 1672.88501 72.064079 5749.84668 72.0811 3481313.0 72.096901 5476.162598 73.078125 11108.259766 73.084396 164427.921875 73.087486 4791.885254 74.023964 5197.246582 74.06028 4731.677246 74.096718 2668.062012 79.054466 10029.691406 81.070068 121019.046875 82.065483 1504.354858 82.073372 9891.448242 83.049255 5436.412109 83.085693 106571.242188 84.080917 1576.443237 84.088966 8485.082031 85.064964 8251.270508 85.101341 112832.578125 86.06015 30605.041016 86.09655 851272.5 87.044083 1244.259888 87.093529 1852.571411 87.099922 45961.472656 87.102524 2855.086182 88.075699 1941.218018 91.054214 4554.155762 92.070541 9400.204102 92.993111 1098.216064 93.069946 19859.068359 94.073364 1935.847046 95.049324 1031.758545 95.085609 172544.921875 96.04882 1371.522339 96.088966 14705.912109 97.064987 10050.539062 97.101288 73134.8125 98.104683 8114.162598 98.246399 1051.761597 99.080475 2501.560791 99.116982 4614.460449 100.075714 15926.666016 101.060051 1931.092163 103.039078 1917.269775 104.070877 1363.779053 105.069878 8538.248047 105.998932 1143.477051 107.049606 1102.613647 107.085701 18532.320312 108.089165 2046.713379 109.065186 982.102661 109.101448 96237.867188 110.104721 11553.264648 111.08075 10140.341797 111.117126 33496.195312 111.434608 1140.057983 113.096344 2608.490479 114.091614 11560.338867 116.053131 2274.503662 117.037132 7143.006348 117.070305 1512.443359 118.086548 2384978.75 119.083405 6583.231445 119.08609 5741.327148 119.08989 127179.414062 120.090637 4910.553711 121.064873 1056.185547 121.101486 31560.173828 122.104874 2443.606934 123.080742 2374.930908 123.117172 44441.867188 124.120544 2497.043945 125.096504 8615.953125 125.132874 11227.363281 127.11219 1738.558472 128.107361 5496.049316 129.054993 1218.018555 130.665756 1073.574097 131.086044 5280.605469 132.102402 521505.0 133.101425 8764.44043 133.105728 32197.273438 134.063858 55424.25 134.105499 1429.54248 135.080902 1462.509399 135.117279 23406.191406 135.752502 1071.940796 136.120499 2610.320312 137.096481 1851.960693 137.133072 15532.733398 139.112335 8162.967773 139.148849 1429.208984 142.123077 4384.771484 142.131973 1154.966919 145.101639 5115.161133 147.081116 1199.305176 147.117432 8914.464844 147.636063 1428.432007 148.681824 1208.769287 149.096146 2285.554932 149.132889 17938.3125 150.136215 1430.312012 151.112091 2218.673096 151.148315 6721.331055 153.128036 2114.112305 159.117233 2179.165039 161.132599 5226.972168 163.148422 10421.375 165.127869 1690.574341 165.163986 4839.720215 167.143082 1985.568359 170.153732 1168.082886 171.080261 1525.428345 171.117294 1322.968262 173.133255 1824.317993 175.11203 1158.646606 175.148376 5365.039062 177.164169 4425.209961 178.122253 1184.78479 181.15918 2203.612549 184.16983 1678.141479 187.112366 47306.542969 188.11557 7173.529785 189.164322 3860.095947 191.180084 2173.965576 198.185974 2447.834961 199.11261 4676.149902 201.163864 1589.505981 205.195374 2022.666504 207.211121 1352.483643 209.133072 1389.341919 212.201736 1243.608398 215.180313 1637.295776 221.226074 1401.262817 225.22168 2397.609619 227.142578 1469.447266 227.752396 2412.545898 238.253159 2381.264404 239.23735 8827.004883 247.168945 1783.039307 247.242844 1556.073364 253.194672 1567.984863 254.247513 1295.671875 255.466629 1122.306274 268.263794 4527.061035 269.190063 6801.82959 271.206024 4194.46582 275.273407 1711.643188 277.216705 7034.322266 282.279358 50558.71875 283.283203 12366.821289 284.258331 1372.847168 289.216492 1606.827759 293.284149 1676.094116 296.295288 4795.629883 297.278839 1343.788452 303.305206 11666.485352 304.309235 2388.771484 309.261108 2167.777832 310.273651 6192.25293 310.310669 45955.050781 311.314667 9285.540039 315.195679 46764.71875 316.199066 11060.462891 317.212372 4235.183594 321.315643 16397.371094 322.318665 4828.44873 338.259979 5186.778809 338.307251 11344.949219 338.342072 52094.65625 338.362823 2048.340576 339.308563 2295.688721 339.344788 8760.658203 340.32196 1377.253784 350.636871 1288.057007 356.222534 4146.970215 356.284363 1663.62915 356.316254 18728.960938 356.351685 1579.189819 357.13324 2523.445557 357.204285 1469.682373 357.242676 3701.468994 357.279114 9795.383789 357.317688 6351.087402 358.238129 6921.202148 358.277618 6178.608887 358.368103 18240.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016340527 PEPMASS=356.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C16:0 (delta mass:238.2303) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)22-20(18(2)3)21(24)25/h18,20H,4-17H2,1-3H3,(H,22,23)(H,24,25) INCHIAUX=OGLNTVZUARMGNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340527 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340527 SCANS=2122 79.055298 2343.52832 81.070496 24962.224609 83.086227 12079.560547 85.065956 1246.177979 85.101715 15194.876953 86.060913 2025.039551 86.096939 13391.415039 86.105377 1072.743652 89.060677 2103.472168 90.050163 3362.67334 90.055489 92465.117188 91.059692 4317.945801 93.070457 7595.800293 95.050217 1199.889648 95.086037 33635.484375 96.090065 2226.936768 97.065872 2117.778076 97.101669 12795.612305 99.081238 1345.574097 100.076988 1343.059814 101.071968 1611.171753 105.070763 1248.68396 107.086792 5489.105469 109.101562 22905.699219 110.105858 1647.383789 111.081444 2312.526855 111.111191 1383.269775 111.11837 6834.422852 116.070923 25551.996094 117.074608 9065.773438 117.09243 1444.065918 118.078476 10426.363281 118.086487 187848.328125 119.090553 9604.90332 121.102737 11693.121094 123.082695 953.559021 123.116943 8451.836914 123.162804 1014.0802 125.001144 1029.648804 125.097122 1360.052246 127.111923 10545.807617 132.102081 10652.150391 133.102295 1397.96521 135.116928 10519.170898 137.133896 4101.628906 139.113144 1429.577148 149.133362 3039.730225 151.149063 2050.025391 153.934067 1051.147461 154.988113 967.74823 155.144806 6401.749023 156.148254 2014.443726 163.14978 1225.863281 165.164749 1423.13916 177.16571 1378.94043 191.183731 1197.018311 207.103622 1132.946899 226.218994 1764.554321 240.239639 1880.025513 247.241745 8594.550781 265.251984 10355.095703 266.259491 1307.133057 267.269745 3498.505127 296.299255 5422.619629 310.315552 7268.72998 338.305542 16741.015625 339.293488 5205.17334 355.293182 7611.412109 355.479889 1085.753174 356.290741 5588.616699 356.327209 7376.708008 356.394714 5167.851562 357.322754 2180.595215 365.355927 1400.091309 END IONS BEGIN IONS TITLE=CCMSLIB00016340528 PEPMASS=356.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C16:0 (delta mass:238.2303) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)22-20(18(2)3)21(24)25/h18,20H,4-17H2,1-3H3,(H,22,23)(H,24,25) INCHIAUX=OGLNTVZUARMGNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340528 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340528 SCANS=2123 71.085953 163607.828125 72.081169 5226411.5 74.096725 3720.645996 79.054359 5489.114746 81.070168 95443.203125 83.085838 66856.1875 85.101418 109297.367188 86.418022 3456.760498 93.070114 8560.125 95.085686 163764.3125 97.002823 3540.561523 97.101357 33751.617188 99.080322 3681.986084 99.776207 3201.202148 107.161827 3847.712158 109.101334 72212.335938 111.117149 5715.320801 118.086395 3435190.0 121.102394 5037.224121 123.116951 26186.0625 124.754066 3122.227295 125.132484 6005.267578 133.101913 5068.872559 137.132767 12802.389648 151.148102 4508.357422 178.643311 4248.222656 221.226517 5598.72168 227.752762 4921.314941 239.237213 27440.810547 239.854355 3477.395752 310.310913 81717.609375 327.392792 4025.696533 338.30542 22542.132812 356.316101 54485.773438 356.355286 5929.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016340529 PEPMASS=356.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C18:0 (delta mass:266.2616) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1 INCHIAUX=UYZIMGIUGBXMOC-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340529 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340529 SCANS=2124 71.08609 10207.268555 81.07032 9235.657227 83.085823 2909.717529 83.119965 1327.893921 85.101334 7004.497559 86.096657 7587.565918 90.055206 140398.4375 90.976929 3892.874023 95.085648 11235.072266 97.101601 3452.133301 97.334213 1487.970093 100.075447 1240.08606 109.101463 3730.606689 121.101746 1251.898804 123.041832 2650.197754 123.117332 2425.73291 146.117828 5291.177734 164.0802 1349.772827 193.061646 1248.305176 209.079407 4540.877441 220.934082 3120.623047 238.035309 1216.102417 254.719009 1438.875488 267.271973 2009.02832 297.123962 1277.762817 309.901489 1549.329346 356.077332 1693.611694 356.178314 2560.678711 356.317596 2219.869629 356.354645 1638.925171 357.155884 6097.764648 357.193481 1647.677856 367.564728 1357.37793 END IONS BEGIN IONS TITLE=CCMSLIB00016340530 PEPMASS=356.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C15:0 (delta mass:224.2148) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)22-19(21(24)25)17-18(2)3/h18-19H,4-17H2,1-3H3,(H,22,23)(H,24,25) INCHIAUX=SYWJCUQBPFICDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340530 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340530 SCANS=2125 74.254128 0.0 74.254738 0.0 74.255348 0.0 75.873962 0.0 75.874588 0.0 75.875214 0.0 75.877724 2502.008789 75.880219 0.0 75.880844 0.0 75.88147 0.0 77.753113 0.0 77.753761 0.0 77.75441 0.0 77.757011 2270.229004 77.759598 0.0 77.760246 0.0 77.760895 0.0 81.065331 0.0 81.066025 0.0 81.066711 0.0 81.070175 4633.700684 81.073624 0.0 81.074318 0.0 81.075012 0.0 83.08152 0.0 83.082245 0.0 83.082962 0.0 83.085831 2894.456787 83.089417 0.0 83.090134 0.0 83.090851 0.0 85.097137 0.0 85.097878 0.0 85.098625 0.0 85.101601 3106.569824 85.105324 0.0 85.106071 0.0 85.106812 0.0 85.741135 0.0 85.741882 0.0 85.742638 0.0 85.745651 2432.830811 85.748657 0.0 85.749413 0.0 85.750168 0.0 86.087845 0.0 86.0886 0.0 86.089355 0.0 86.090118 0.0 86.090874 0.0 86.091629 0.0 86.092384 0.0 86.09687 338313.96875 86.103699 0.0 86.104462 0.0 86.105217 0.0 95.080093 0.0 95.080978 0.0 95.081856 0.0 95.08625 9357.634766 95.090637 0.0 95.091515 0.0 95.0924 0.0 97.095528 0.0 97.096436 0.0 97.097336 0.0 97.101875 3598.652832 97.105438 0.0 97.106346 0.0 97.107254 0.0 109.094238 0.0 109.095314 0.0 109.096397 0.0 109.100723 3473.588379 109.106117 0.0 109.107193 0.0 109.108276 0.0 111.109383 0.0 111.110489 0.0 111.111603 0.0 111.117157 4890.597656 111.122597 0.0 111.123711 0.0 111.124817 0.0 132.086227 0.0 132.087662 0.0 132.089111 0.0 132.102066 500768.4375 132.115021 0.0 132.116455 0.0 132.117889 0.0 133.078125 0.0 133.079575 0.0 133.081039 0.0 133.086853 3157.449219 133.093033 0.0 133.094498 0.0 133.095947 0.0 229.103058 0.0 229.106339 0.0 229.109634 0.0 229.122787 2673.608887 229.135971 0.0 229.139267 0.0 229.142548 0.0 247.469696 0.0 247.473389 0.0 247.477081 0.0 247.491852 3154.103516 247.506744 0.0 247.510437 0.0 247.51413 0.0 310.22522 0.0 310.230408 0.0 310.235596 0.0 310.256317 3434.111816 310.282135 0.0 310.308044 38053.230469 310.344513 0.0 310.349701 0.0 310.354889 0.0 338.259521 0.0 338.265411 0.0 338.271301 0.0 338.300812 11284.333008 338.342133 5966.565918 338.371735 0.0 338.377625 0.0 338.383545 0.0 356.23587 0.0 356.242249 0.0 356.248627 0.0 356.274139 4751.935059 356.313232 68077.09375 356.35791 0.0 356.364288 0.0 356.370667 0.0 383.834229 0.0 383.84137 0.0 383.84848 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340531 PEPMASS=356.32 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C16:0 (delta mass:238.2337) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)22-20(18(2)3)21(24)25/h18,20H,4-17H2,1-3H3,(H,22,23)(H,24,25) INCHIAUX=OGLNTVZUARMGNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340531 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340531 SCANS=2126 75.045303 5650.939453 79.054695 21359.90625 81.065926 7905.477051 81.070396 136263.234375 82.069908 1820.186523 82.074455 9089.368164 83.05027 1913.324097 83.081352 6045.450195 83.086029 108475.726562 84.09005 6568.436523 85.066017 7250.724609 85.101685 27209.341797 86.097748 8398.532227 86.105331 1698.466064 90.050415 1808.0271 90.055435 41203.660156 90.092323 2313.307617 91.059296 2169.7854 93.07032 44599.84375 94.074448 2546.873779 95.050011 1417.237793 95.085922 183291.046875 96.089279 13331.672852 97.059525 2805.216309 97.065132 31053.445312 97.095833 5202.48877 97.101524 94935.5625 98.105827 6842.89502 99.081841 8999.938477 100.076378 9069.726562 103.040428 1536.293335 105.070518 1392.261841 107.079216 3572.765381 107.0858 58113.535156 108.089943 1989.101562 109.094711 5470.941406 109.10141 113059.515625 110.105034 12547.19043 111.080673 22107.888672 111.116974 38828.308594 112.121384 1893.944336 113.097412 2216.969971 115.076767 2413.248535 116.070778 54828.035156 117.075546 24237.333984 118.086395 424963.96875 119.090195 23154.701172 121.10125 146124.484375 122.104668 9281.239258 123.116882 50252.023438 124.121788 6074.598633 125.096123 14331.327148 125.132614 10290.0 127.113022 3030.568359 128.108276 5721.75 129.091766 4154.028809 129.12822 2134.715088 130.050659 2011.95459 132.102768 2250.487061 133.086807 1903.219971 133.102722 2114.541992 135.107086 7305.970703 135.116745 131377.359375 136.120682 11021.196289 137.134048 24425.519531 139.113373 14116.604492 139.149536 1424.088867 143.107849 2135.675781 143.144516 2670.24585 146.117355 18149.398438 148.061157 3518.310059 149.132355 63641.753906 150.137283 2205.342041 151.148178 24006.458984 152.152939 1712.855835 153.12941 11045.49707 155.144699 1873.367432 157.124252 1709.6427 157.161072 1918.085815 163.147964 32012.068359 164.152664 1609.299316 165.166 25918.503906 166.169403 2284.302002 167.144913 5408.189941 169.160202 1892.044922 177.164108 15957.859375 179.181931 5007.130371 181.160873 6374.016113 191.179962 10843.761719 195.176804 4714.933105 200.084396 1247.994873 205.198059 6375.342285 209.192398 2091.942139 219.212982 2823.778076 235.244888 2659.085205 237.223755 1911.756104 239.239395 2653.04541 241.138733 1277.151733 247.205383 2265.739502 247.217651 7203.282227 247.241653 153328.296875 248.244797 19915.578125 265.225891 9747.592773 265.252167 166267.953125 266.255432 22060.041016 267.272003 1425.114624 283.263062 13128.84375 296.265503 1649.091797 296.299377 2207.236328 310.310669 11131.734375 311.316498 2630.905273 338.309601 7888.672363 338.346283 6503.033691 339.288574 134346.890625 340.291962 19200.472656 355.307831 5807.180176 355.373566 2348.147705 356.314606 11954.948242 357.305817 6494.492676 END IONS BEGIN IONS TITLE=CCMSLIB00016340532 PEPMASS=357.274 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C14:0 (delta mass:210.1976) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C19H36N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(23)21-16(19(24)25)14-15-17(20)22/h16H,2-15H2,1H3,(H2,20,22)(H,21,23)(H,24,25) INCHIAUX=GQCSFCKGCIEEJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340532 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340532 SCANS=2127 78.302208 3242.681396 79.054756 32584.677734 81.034073 17768.398438 81.070396 265447.8125 82.073662 17099.3125 83.060898 1243034.875 83.085976 115132.117188 84.044876 2129337.5 84.06424 64552.167969 85.028847 42955.203125 85.042816 6327.637695 85.048088 96591.898438 85.06514 23341.607422 85.101608 190387.21875 86.104904 14650.129883 91.054527 18509.144531 93.070236 53737.589844 95.04937 21115.371094 95.085915 421166.78125 96.089111 36038.3125 97.028824 4406.083008 97.06514 24758.574219 97.101471 136062.640625 97.107353 7112.893066 98.104614 16178.798828 99.044037 13142.805664 99.080696 42058.191406 99.117462 5126.986816 101.071259 705885.125 102.055305 182245.78125 102.068665 4598.524902 102.074516 31962.880859 102.091537 8020.509766 103.058495 5627.73291 105.033897 32330.863281 105.070282 19171.710938 107.049477 6302.677246 107.085884 50067.582031 109.065018 22040.125 109.101395 289605.5625 110.104759 25496.117188 111.080688 27229.244141 111.117004 85352.710938 113.096283 20324.697266 114.511803 3517.801025 119.085724 40545.171875 121.064812 6463.497559 121.101326 55598.917969 122.105286 5884.691895 123.08046 43595.199219 123.116875 127668.132812 124.1203 14031.594727 125.059624 5142.456055 125.096489 59260.386719 125.132713 6854.787109 127.112068 7293.487793 129.065918 3423950.5 130.04985 8568737.0 130.069717 226786.3125 131.05336 584652.375 131.069611 17307.388672 131.085693 18378.029297 132.054184 60505.433594 133.06369 4180.586914 133.101471 31667.779297 134.104507 4896.763184 135.080444 19677.720703 135.116791 30187.621094 137.09581 22321.005859 137.132095 57391.667969 139.111481 35077.914062 141.090775 29823.503906 143.085129 4254.213379 143.107101 7726.951172 145.101517 18863.03125 147.076279 2868160.5 148.060089 20361.669922 148.080002 184636.03125 149.059601 198388.34375 149.080826 8381.31543 149.096359 23398.853516 149.13147 10322.368164 151.075104 14398.337891 151.111847 36803.410156 151.1483 18986.90625 153.090942 23430.601562 153.127594 6913.813477 155.106369 36564.394531 157.097214 48588.171875 157.122314 18871.347656 158.081131 122835.648438 159.085571 5721.319824 159.116043 7158.345215 161.095901 18156.986328 161.132202 7180.106934 163.111511 21285.892578 163.1492 4099.722656 165.127121 7666.824707 167.10643 14839.169922 167.141373 5048.958496 169.121964 6155.030762 171.116379 6032.560547 173.117462 62367.914062 173.131531 9628.15332 175.109863 17170.771484 175.148148 3682.405518 177.127777 18023.208984 179.10672 24093.244141 181.122803 6169.328613 183.102692 5331.22998 189.111908 15130.808594 191.105469 4913.753906 193.122513 35349.875 193.194519 33660.738281 194.125458 7089.458496 195.137497 7727.372559 197.115555 4937.101562 200.20256 7822.731445 201.148026 13902.820312 203.126953 5336.134277 205.121704 5390.140137 211.132507 8811.769531 211.205399 324261.3125 212.209137 58696.53125 217.142502 13915.854492 228.231873 802787.8125 229.235306 155412.328125 231.175217 7818.637207 249.184128 22892.962891 259.169525 7278.631836 259.206268 5434.359863 266.246796 7737.29834 275.170837 4319.935059 275.198761 26213.623047 276.203156 6185.435059 277.179749 19590.134766 277.215881 20104.775391 293.21051 39091.40625 294.212341 6838.056152 294.243103 23663.507812 295.189545 8128.576172 305.246124 8903.867188 310.2742 4684.210938 311.236115 5130.753418 311.2677 26468.353516 312.251648 8177.40332 321.24231 29137.193359 322.244476 7584.236816 323.222382 6134.368164 339.263947 93452.25 340.244568 84418.742188 341.213013 4070.4646 341.251617 20758.375 356.282196 4283.561035 357.206055 7975.12207 357.274506 182746.46875 358.276459 57294.316406 359.182312 4654.31543 359.219543 40176.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016340533 PEPMASS=357.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Asparagine-C15:0 (delta mass:224.2144) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C19H36N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(23)21-16(19(24)25)15-17(20)22/h16H,2-15H2,1H3,(H2,20,22)(H,21,23)(H,24,25) INCHIAUX=AVFPUUYJKDDDAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340533 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340533 SCANS=2128 77.179626 1457.079956 77.180275 2882.967285 77.180916 3397.623291 77.181557 2456.276855 77.182205 988.465881 79.053688 1015.659485 79.054352 2269.927246 79.055023 3140.003662 79.055687 2905.521973 79.056351 1752.587524 79.057022 577.556396 81.066795 965.5 81.06749 1199.636597 81.068176 3464.324463 81.068871 12188.148438 81.069565 24398.03125 81.070259 36920.757812 81.070946 34756.792969 81.07164 21523.494141 81.072334 9310.769531 81.073029 2124.692383 81.073715 696.693665 83.083069 661.425598 83.083786 1994.955933 83.084511 6676.091797 83.085228 13271.866211 83.085945 20053.34375 83.086662 18921.732422 83.087379 11639.246094 83.088097 4879.399414 83.088814 709.575195 85.098656 542.928833 85.099403 1260.875366 85.100143 4061.914551 85.100891 8019.204102 85.101639 12105.074219 85.102379 11478.036133 85.103127 7001.714355 85.103867 2902.189697 85.104614 279.628174 87.051842 4191.04248 87.052612 6641.611816 87.053383 18981.318359 87.054153 60032.910156 87.054924 112568.1875 87.055695 162443.765625 87.056465 144918.359375 87.057236 88730.71875 87.058006 36641.464844 87.058777 8837.822266 87.059547 2616.753662 87.060234 3199.012207 87.061005 2450.476074 87.061775 2261.044678 87.062546 201.819519 88.033783 524.997803 88.034561 1439.0354 88.035347 3463.547607 88.036133 4265.372559 88.036911 10764.321289 88.037697 37017.066406 88.038483 90897.40625 88.039261 149498.71875 88.040047 173189.984375 88.040833 122438.726562 88.041618 66130.78125 88.042397 19239.957031 88.043182 4684.552246 88.043968 2414.197021 88.044746 2033.026733 88.045532 735.701904 88.074493 1163.10791 88.075279 2042.408936 88.076065 2404.974365 88.076851 1987.575806 88.077637 1078.592896 88.761345 949.470276 88.762138 1883.44165 88.762932 2321.698486 88.763725 1944.588989 88.764519 1045.859009 90.973694 271.605743 90.974518 2176.44458 90.975342 8093.076172 90.976166 15636.507812 90.97699 22915.169922 90.977814 20484.351562 90.97863 12433.051758 90.979454 4954.772461 90.980278 950.489868 95.082123 1141.530518 95.083008 4626.212402 95.083885 17109.105469 95.084763 35660.324219 95.08564 55455.089844 95.086525 54917.148438 95.087402 34988.253906 95.08828 16369.853516 95.089165 4134.307617 95.090042 1205.29541 95.090866 1321.064331 95.091743 1152.682495 97.097481 420.679169 97.098389 2039.755981 97.099297 7979.068848 97.100204 17827.5625 97.101112 28567.900391 97.10202 30354.658203 97.102928 20194.298828 97.103836 10213.014648 97.104744 2825.521973 97.105652 733.015747 98.0215 628.647217 98.022423 1896.541138 98.023346 3095.740234 98.024261 3376.453369 98.025185 2564.122314 98.026108 1292.624268 99.006424 1150.954712 99.007355 1995.154541 99.008293 2272.411621 99.009224 1736.789551 99.010162 750.212219 109.097145 1080.400269 109.098228 3839.946533 109.099304 12787.03418 109.100388 22951.732422 109.101471 30950.919922 109.102547 24875.525391 109.10363 14622.357422 109.104713 4898.012695 109.105789 1257.596558 109.106873 859.229126 111.112259 597.78186 111.113373 2072.631104 111.114479 7795.227051 111.115593 16626.484375 111.116699 26009.208984 111.117813 25959.730469 111.118927 16530.625 111.120033 7726.069824 111.121147 1843.226685 111.122261 421.422455 112.659012 866.178406 112.660149 1854.376343 112.661285 2487.491455 112.662415 2309.335449 112.663551 1482.175903 116.030121 936.285339 116.031303 3562.556641 116.032486 9957.274414 116.033676 16946.748047 116.034859 20947.357422 116.036041 15380.595703 116.037231 8451.369141 116.038414 2212.807861 116.039604 146.860031 123.111069 235.02446 123.112366 1258.934204 123.113663 5146.435059 123.11496 12336.722656 123.116257 20185.994141 123.117546 22374.621094 123.118843 15124.272461 123.12014 7623.607422 123.121437 1805.311646 123.122734 108.499588 125.128418 1154.137695 125.129745 4111.258301 125.131073 8266.832031 125.132401 12215.113281 125.133728 10901.251953 125.135056 6506.79834 125.136383 2337.240967 125.137711 351.053589 133.048752 557.953918 133.050217 1845.505493 133.051666 4905.26416 133.053131 7024.031738 133.054581 10165.523438 133.05603 33594.566406 133.057495 115125.671875 133.058945 223999.84375 133.06041 332829.4375 133.061859 309433.28125 133.063309 193461.046875 133.064774 86314.335938 133.066223 23926.373047 133.067688 8409.329102 133.069138 7354.645508 133.070587 4503.137695 133.072052 2181.341064 133.073502 833.546753 136.691071 874.228271 136.692581 1849.792969 136.694107 2516.555908 136.695618 2357.018066 136.697144 1472.950684 137.12587 714.710449 137.127396 1320.812012 137.128922 4403.527344 137.130432 9431.087891 137.131958 14852.051758 137.133484 15515.741211 137.13501 10144.657227 137.136536 4895.650879 137.138062 1089.541382 151.141373 825.623596 151.143143 1312.840942 151.144897 4919.69043 151.146667 9007.916992 151.148422 11951.047852 151.150192 9240.043945 151.151947 5329.949219 151.153717 1576.137939 151.155472 331.452637 169.160324 1406.466797 169.162415 2124.167725 169.164505 2373.853271 169.16658 1994.292358 169.168671 1200.608521 184.869568 1162.018433 184.871948 2187.776367 184.874344 2745.930908 184.876724 2398.618652 184.879105 1366.4198 191.748077 1342.999268 191.750595 2146.123779 191.753113 2428.157227 191.75563 2015.929077 191.758148 1198.161255 207.20018 461.713318 207.203018 2627.089844 207.205841 6750.410645 207.208664 11076.323242 207.211502 12046.773438 207.214325 8183.52832 207.217163 4183.319336 207.219986 1263.861816 208.796509 1201.372925 208.799377 2075.188721 208.802231 2601.678711 208.805099 2501.825439 208.807953 1812.96167 220.923645 863.039978 220.926758 5047.164551 220.929871 10087.004883 220.932983 14856.902344 220.936096 13162.916016 220.939209 8093.233887 220.942322 3479.956299 220.94545 1286.179077 225.209259 334.999969 225.212463 2331.378418 225.215668 6764.433105 225.218872 11454.194336 225.222076 13064.984375 225.225296 8820.723633 225.2285 4324.054199 225.231705 803.111328 242.2323 340.544525 242.23587 2879.129883 242.239441 11550.748047 242.243027 23244.441406 242.246597 34939.558594 242.250168 32462.355469 242.253754 20338.712891 242.257324 9119.224609 242.26091 2696.322266 242.264481 1363.228638 242.268097 2406.393555 242.271683 3855.022217 242.275253 2001.269775 242.278839 690.564453 256.091705 1330.833618 256.095612 2395.548096 256.099487 2865.922119 256.103363 2410.240723 256.107269 1357.726807 288.908844 976.379578 288.913483 2619.962158 288.918152 5096.99707 288.922821 7040.987305 288.92746 5683.03125 288.932129 2412.490234 288.936798 974.609497 292.362976 1161.332153 292.367706 2083.15625 292.372437 2516.974121 292.377197 2181.51001 292.381927 1342.289917 308.671661 1351.156494 308.676819 2502.117676 308.681946 3794.387939 308.687103 4405.83252 308.692261 3755.450684 308.697388 2278.525391 308.71283 3768.382324 308.717957 5059.959961 308.723114 4516.702148 308.728271 2545.509033 308.733398 827.787903 312.241241 1414.14917 312.24649 3026.888428 312.251709 4102.72998 312.256958 3801.671631 312.262177 2360.588867 312.267426 882.576721 339.216919 1235.081299 339.222839 2443.005615 339.22876 3340.664551 339.23468 3271.915283 339.240631 2220.796631 339.246552 875.744629 340.214386 2573.050781 340.220337 2926.77002 340.226288 10391.87793 340.232239 39771.027344 340.23819 89608.265625 340.244141 143667.0 340.250092 154524.53125 340.256042 104051.328125 340.261993 53591.167969 340.267944 15776.910156 340.273926 4661.02832 340.279877 2814.691406 340.285828 1500.842163 340.292053 4249.361328 340.298004 346.609924 357.186493 912.880859 357.192902 2480.37207 357.19931 3666.318359 357.205719 3462.13916 357.212128 2100.644043 357.218536 804.768127 357.247711 361.794769 357.25412 1491.973267 357.260529 6141.438965 357.266937 9674.401367 357.273346 12078.952148 357.279755 9819.939453 357.286163 5878.226562 357.292572 2147.283936 END IONS BEGIN IONS TITLE=CCMSLIB00016340534 PEPMASS=357.286 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C12:0 (delta mass:182.1666) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C18H36N4O3/c1-2-3-4-5-6-7-8-9-10-13-16(23)22-15(17(24)25)12-11-14-21-18(19)20/h15H,2-14H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21) INCHIAUX=XTJKNGLLPGBHHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340534 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340534 SCANS=2129 53.05426 1577.60083 54.034786 1573.99292 54.865887 1658.793091 55.054771 11220.518555 56.148911 1576.615479 57.067554 3828.113281 57.070312 97469.820312 60.056019 166348.328125 64.416306 1836.742676 67.05452 30207.230469 69.070145 12857.047852 70.065384 637130.0625 70.372192 1845.91626 71.0494 55956.515625 71.068802 10079.826172 71.085762 51977.980469 72.080978 78123.375 74.024147 14377.675781 79.054268 10553.563477 81.069977 55488.367188 83.085571 35394.707031 84.080788 4321.530762 85.028618 2888.442871 85.101189 48427.890625 86.096451 3974.039062 88.075668 22608.880859 88.359467 1807.136597 90.892258 2079.797363 91.054131 4304.893555 91.073097 1934.157959 91.668594 2086.711914 93.069923 16082.859375 94.115952 2080.76001 95.049294 3478.211426 95.060356 26300.105469 95.085449 112381.289062 96.088676 3109.044189 97.06498 4531.17627 97.075867 42120.1875 97.101257 13432.297852 98.059959 11581.543945 98.975105 4279.888672 99.044075 7727.73584 99.0802 2187.29248 105.069763 8885.069336 107.085548 25338.613281 109.101112 65736.992188 110.104675 3354.464844 111.116425 2173.476562 112.086823 360636.3125 113.062645 3354.814697 113.070839 106197.84375 113.089897 2648.262939 113.141014 2138.314697 114.054955 12046.543945 114.072868 2046.679199 114.102524 111310.570312 115.08651 363843.59375 116.070518 539571.3125 116.986305 7488.79541 117.074203 8604.273438 119.085396 10630.277344 121.101112 30648.708984 123.116798 19713.496094 130.097412 120170.8125 130.107162 4195.806641 131.085251 4392.896484 133.086975 2118.366943 133.097839 15349.176758 134.99707 2986.859131 135.116501 25563.708984 140.081772 12761.772461 141.065826 14876.476562 145.102081 3462.805176 147.116287 8144.515137 149.132446 8611.217773 149.65448 2127.120605 153.021652 2197.722168 157.108337 51050.769531 158.092407 1290074.875 159.076828 35794.328125 159.09668 33062.03125 159.116379 4194.344238 159.497437 3225.201904 161.132156 10388.65625 165.164032 5038.04834 166.751205 2096.369141 175.118866 691754.5625 176.123093 19544.214844 177.12706 2718.013184 177.163651 19459.638672 182.190094 3679.917725 183.174088 39066.269531 200.200668 65224.714844 201.163589 2772.06958 221.154068 18028.460938 239.164139 10044.362305 251.246475 3842.202637 252.232224 11524.060547 253.263687 11536.487305 254.247604 44894.695312 275.197266 2608.489746 279.242584 17502.796875 281.1763 3308.09668 294.251892 20190.199219 296.268951 8420.795898 297.219177 3772.379883 297.252747 130245.742188 298.236542 414961.90625 299.23999 35301.339844 315.263245 4832.646973 317.173645 2565.818359 322.248291 3693.069336 323.233948 3140.513672 339.275299 44399.695312 340.259277 419992.34375 341.262268 36252.808594 356.198578 2166.332031 356.264496 2227.987305 356.697601 4807.929199 357.149048 45140.203125 357.286011 3065619.5 358.148926 4462.290527 358.289062 282593.625 END IONS BEGIN IONS TITLE=CCMSLIB00016340535 PEPMASS=357.288 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C12:0 (delta mass:182.1691) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C18H36N4O3/c1-2-3-4-5-6-7-8-9-10-13-16(23)22-15(17(24)25)12-11-14-21-18(19)20/h15H,2-14H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21) INCHIAUX=XTJKNGLLPGBHHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340535 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340535 SCANS=2130 112.090919 102.0 116.065521 83.0 149.013412 117.0 158.091415 363.0 163.077332 124.0 175.12149 259.0 179.036697 448.0 180.038513 111.0 200.202591 131.0 298.239288 211.0 357.283539 391.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340536 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Ornithine-C15:0 (delta mass:224.214) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)N[C@@H](CCCN)C(=O)O INCHI=InChI=1S/C20H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(23)22-18(20(24)25)15-14-17-21/h18H,2-17,21H2,1H3,(H,22,23)(H,24,25)/t18-/m0/s1 INCHIAUX=QTQXXFNMDYDQLV-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340536 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340536 SCANS=2131 77.123299 1343.941406 90.976616 3432.752441 115.086685 33665.355469 116.070549 21529.378906 117.41481 1503.691895 133.096634 3102.71167 145.532791 1326.612305 175.206223 1407.568481 185.543228 1512.562134 188.070419 2198.6875 220.935577 3016.585205 269.109528 1627.970215 294.277985 2512.315918 339.228119 5671.593262 340.284485 3283.804199 357.240112 5831.317383 357.311096 29384.802734 END IONS BEGIN IONS TITLE=CCMSLIB00016340537 PEPMASS=357.312 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C14:0 (delta mass:210.1988) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C20H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19(23)22-18(20(24)25)15-13-14-17-21/h18H,2-17,21H2,1H3,(H,22,23)(H,24,25) INCHIAUX=DVHIYVOBSKWPJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340537 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340537 SCANS=2132 55.054752 7554.818359 56.050053 8078.411621 57.070473 35273.539062 57.503689 2715.872559 62.37207 2707.553955 67.054588 14426.720703 69.070221 28596.144531 69.20237 2831.790527 71.08596 26666.337891 81.070084 30319.867188 81.652519 2687.42749 83.085617 12111.009766 84.067535 3622.123291 84.070541 8963.111328 84.080956 1377241.125 85.064758 6852.041016 85.101387 14678.258789 87.533348 2717.076172 91.054169 4697.928711 91.890846 3898.692139 93.942024 2766.874023 95.085609 29445.59375 95.400642 2848.372559 97.101135 17103.720703 101.107368 39089.710938 102.09156 8736.510742 106.054337 3308.983154 107.489182 2688.387207 109.101326 12303.984375 111.091965 6843.973145 111.116928 11800.362305 112.075905 25715.585938 120.080795 4833.296875 123.117165 13448.535156 129.102325 1149479.125 130.086395 663489.0625 137.132446 9329.310547 147.112915 376093.6875 158.784653 2728.60083 164.016449 35359.097656 210.149979 6774.417969 210.222794 3952.775146 228.23262 10608.974609 283.091125 3152.021729 294.279724 26569.046875 311.085144 11508.319336 317.134155 5214.412109 321.290283 31266.375 339.300995 54107.605469 340.284424 25262.597656 357.238678 9958.28125 357.311615 925823.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016340538 PEPMASS=357.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermine-C10:0 (delta mass:154.1358) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NCCCNCCCCNCCCN INCHI=InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) INCHIAUX=CLSJXDDDLCQHQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340538 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340538 SCANS=2133 55.954498 1323.43396 58.065918 8081.679688 61.111317 1383.416626 66.784286 14905.832031 66.786263 7091.65918 72.081352 7848.756836 73.047386 6372.387695 74.605995 1495.024292 75.971046 1497.18689 80.948341 3128.669434 84.081238 12873.931641 91.057785 10618.548828 93.054604 2195.854004 94.185379 1445.940674 96.893623 3268.803955 112.112396 166787.421875 125.959938 1390.373047 129.138763 427802.84375 142.844131 1436.930542 175.578278 1242.642334 209.070694 1366.595703 209.128098 1663.220947 211.216736 2727.387695 212.20079 192455.171875 220.856827 1374.710083 279.169891 15426.716797 283.274109 373481.5 287.00708 7365.440918 311.196228 17418.892578 325.175964 1530.091919 338.839142 1441.710083 339.191193 3492.15625 339.349304 3473.935791 357.066803 1767.321167 357.188629 15942.928711 357.358337 71265.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016340539 PEPMASS=358.24 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C14:1 (delta mass:208.182) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C19H35NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)20-17(19(22)23)15-16-24-2/h13-14,17H,3-12,15-16H2,1-2H3,(H,20,21)(H,22,23) INCHIAUX=JDGDNYOAAKAHIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340539 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340539 SCANS=2134 53.896423 1189.602295 55.054783 7146.310547 56.050068 77729.039062 57.07048 4168.774902 57.533695 1112.555176 61.011162 23709.0 66.602493 1073.398315 67.054649 17335.994141 69.07029 22206.955078 71.085854 1455.541016 71.280945 1211.470703 74.023857 1517.291382 74.060402 2696.283936 74.096954 1748.542603 76.365433 1591.652588 79.054512 5054.507324 81.070206 12098.311523 83.08577 14115.250977 84.044601 5854.368164 85.065231 1461.676758 86.096626 50187.261719 87.026505 3052.316406 91.054276 1623.634277 93.070114 6887.691406 94.075142 1262.23291 95.085693 17567.189453 97.065071 2975.150391 97.101318 10781.938477 102.055153 18686.910156 104.053009 315627.5 106.049393 2997.969727 107.08548 7041.829102 109.101288 18319.326172 111.08062 2371.489746 111.117096 3839.312012 113.376389 1497.102173 120.080986 32514.087891 121.101326 19138.277344 123.116936 5169.083496 125.097351 1694.881714 130.049957 10420.639648 132.102158 20835.154297 133.031982 156953.265625 135.108902 1217.879517 135.117249 10913.032227 139.112152 2263.626709 148.060684 10073.873047 149.133194 3454.94165 150.058624 455833.875 152.054138 2453.109619 166.086502 22443.621094 191.179932 11001.405273 195.810211 1570.74585 202.330978 1545.349609 209.189911 4991.553223 236.200607 1699.443481 245.151123 6047.510742 256.472504 1367.920288 262.217346 1600.600708 264.232758 10027.133789 294.278717 1898.427734 310.23819 62213.878906 312.233887 14189.012695 312.289337 2979.083496 317.211151 1563.345337 340.285156 3887.213379 358.237152 87067.335938 358.36853 3282.496582 END IONS BEGIN IONS TITLE=CCMSLIB00016340540 PEPMASS=358.259 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C14:0 (delta mass:210.1983) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C19H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(21)20-16(19(24)25)14-15-18(22)23/h16H,2-15H2,1H3,(H,20,21)(H,22,23)(H,24,25) INCHIAUX=MTJZWYHTZFVEGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340540 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340540 SCANS=2135 76.163445 69208.84375 79.054764 101072.867188 81.070465 2868181.0 82.074242 179476.3125 83.085953 854567.0 84.04493 32096554.0 85.029099 447627.125 85.042931 105554.164062 85.048248 1512855.375 85.053101 92140.90625 85.065269 94458.671875 85.101692 2526208.0 86.10524 253950.421875 91.584816 56256.894531 93.070435 282238.0625 95.085945 5358033.5 96.089256 461979.625 97.101486 1239285.75 97.708656 53039.3125 98.105278 71938.390625 99.081154 71455.515625 99.117134 111631.40625 102.055321 24546198.0 103.058632 1330542.25 107.085678 231979.0625 109.101402 2674550.5 110.104965 365717.3125 111.117088 1246046.0 115.138023 107849.9375 121.101593 228087.15625 123.116859 1453056.5 124.120247 258032.09375 130.049942 80377336.0 131.033722 326158.6875 131.053436 4812561.0 132.054581 282898.9375 133.10199 85778.414062 135.117355 75696.492188 137.132263 874914.3125 146.988144 60013.378906 148.060349 82521376.0 149.063904 5763244.5 149.132187 93401.90625 150.064178 598498.8125 151.148422 79115.8125 170.092331 135080.1875 193.195312 223158.4375 208.212494 65373.992188 211.205521 3065271.75 212.209442 485871.90625 259.520996 56389.320312 305.247131 138837.625 312.253571 262885.25 313.256256 79661.335938 340.247894 522309.3125 358.258942 1352398.875 359.220215 125999.882812 359.260895 390995.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016340541 PEPMASS=358.259 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aspartic acid-C15:0 (delta mass:224.2142) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C19H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)20-16(19(24)25)15-18(22)23/h16H,2-15H2,1H3,(H,20,21)(H,22,23)(H,24,25) INCHIAUX=FNMOYZHRELUIJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340541 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340541 SCANS=2136 81.067993 882.209961 81.068687 4655.577148 81.069382 10010.34375 81.070068 15710.029297 81.070763 15568.776367 81.071457 9960.073242 81.072151 4771.687988 81.072838 1273.625366 81.073532 145.505585 83.08371 508.684296 83.084427 2489.398193 83.085144 6075.135742 83.085861 9988.774414 83.086586 10658.170898 83.087303 6873.351074 83.08802 3185.925781 83.088737 517.495605 85.099205 530.348511 85.099953 1529.514771 85.100693 3005.764893 85.10144 5742.199219 85.10218 5359.786133 85.102928 2724.367188 85.103676 1275.587402 85.104416 440.486115 88.033798 490.945465 88.034576 1213.754395 88.035362 2843.104004 88.036148 3403.14624 88.036926 7989.137207 88.037712 27238.761719 88.038498 67669.3125 88.039284 111493.882812 88.040062 129476.242188 88.040848 91470.578125 88.041634 49124.320312 88.042412 14106.814453 88.043198 3704.152832 88.043983 2654.44458 88.044762 2595.042725 88.045547 1246.814331 95.082123 479.244446 95.083 1732.702759 95.083885 6690.102051 95.084763 14608.121094 95.08564 23135.814453 95.086517 23606.070312 95.087402 15175.227539 95.08828 7157.112305 95.089157 1653.471558 95.090034 261.053986 97.098389 864.130554 97.099297 2710.670654 97.100204 5736.401855 97.101112 8936.785156 97.10202 9117.182617 97.102928 5799.598633 97.103836 2611.442627 97.104744 204.930359 109.098038 1150.637207 109.099121 5033.598145 109.100197 9532.71582 109.10128 13495.987305 109.102364 11526.289062 109.103439 6921.562012 109.104523 2706.629883 109.105606 556.572632 111.113335 511.083221 111.114449 2781.007324 111.115555 6120.477051 111.116669 9718.037109 111.117775 9571.739258 111.118889 5864.994629 111.120003 2459.488281 111.121109 214.439789 116.02874 798.499634 116.029922 3360.689453 116.031113 13611.480469 116.032295 38327.15625 116.033485 64918.597656 116.034668 80639.132812 116.035851 60235.585938 116.037041 34272.550781 116.038223 10839.003906 116.039413 2906.63501 116.040596 1160.515259 121.06134 828.343689 121.062607 1764.531616 121.063873 2474.176758 121.065132 2448.109375 121.066399 1653.151367 123.112289 514.961304 123.113586 1388.393066 123.114883 3289.671387 123.11618 5744.365234 123.117477 6541.62793 123.118767 4557.157227 123.120064 1673.915649 123.121361 522.827881 125.130791 1699.664551 125.132118 2673.750244 125.133446 2851.86377 125.134773 2138.163818 125.136101 1064.041626 134.032333 891.327271 134.033813 2742.719238 134.035278 5778.271484 134.036758 8545.495117 134.038223 9729.463867 134.039688 28260.644531 134.041168 100977.289062 134.042633 216327.96875 134.044113 340402.6875 134.045578 351357.40625 134.047058 230432.1875 134.048523 114357.304688 134.050003 32638.376953 134.051468 10631.551758 134.052948 8696.408203 134.054413 6582.436035 134.055893 3653.017822 134.057358 511.678314 135.334 1430.991211 135.335495 2309.82666 135.33699 2542.985352 135.338486 1933.593628 135.339981 945.991455 137.127167 451.773621 137.128693 1373.211426 137.130219 3954.770752 137.131729 6240.225586 137.133255 6491.654785 137.134781 4061.19165 137.136307 1693.003418 137.137833 755.401306 137.674057 1383.048584 137.675583 2327.268799 137.677124 2570.678223 137.67865 1969.708374 137.680191 1002.726501 147.573303 979.072998 147.575012 1837.871338 147.576706 2200.587646 147.578415 1911.897827 147.580109 1249.744385 188.270309 1034.143066 188.272751 1866.23999 188.275208 2434.496826 188.277649 2437.615723 188.280106 1841.313599 188.282562 937.909424 225.212692 974.311279 225.215897 1885.238281 225.219101 2377.365234 225.222321 1978.143311 225.225525 939.92865 228.695572 1073.784424 228.698853 2059.064209 228.702133 2721.457275 228.705414 2628.275879 228.708694 1805.28479 242.239517 1133.627197 242.243088 2404.339844 242.246674 3317.799316 242.250244 3230.572998 242.253815 2195.950684 242.257401 927.817444 252.804123 1409.786499 252.807922 2296.496338 252.811737 2595.863525 252.815552 2041.790405 252.819366 1056.526978 265.234985 1450.704956 265.239075 2353.364014 265.243195 2748.459961 265.247284 2339.010742 265.251373 1368.733521 317.187195 684.748352 317.192566 1447.614502 317.197906 4573.244629 317.203278 7921.203125 317.208618 9793.987305 317.213989 7086.762207 317.21936 3813.920654 317.224701 1040.187866 340.226593 776.111938 340.232544 2315.023438 340.238495 5728.594238 340.244446 9415.479492 340.250397 10490.108398 340.256348 7094.110352 340.262299 3562.366943 340.26825 796.875549 358.161774 1173.664185 358.168213 2169.319336 358.174622 2717.066406 358.181061 2453.814209 358.1875 1593.118408 358.245361 1953.810303 358.251801 3576.273682 358.25824 4849.416016 358.264648 5028.88916 358.271088 4010.273438 358.277527 2412.552002 358.283966 1043.956055 358.348297 657.088867 358.354736 2183.620117 358.361176 3953.615234 358.367584 4853.031738 358.374023 4215.665039 358.380463 2549.005127 358.386902 1055.072754 END IONS BEGIN IONS TITLE=CCMSLIB00016340542 PEPMASS=358.27 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Citrulline-C12:0 (delta mass:182.1668) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C18H35N3O4/c1-2-3-4-5-6-7-8-9-10-13-16(22)21-15(17(23)24)12-11-14-20-18(19)25/h15H,2-14H2,1H3,(H,21,22)(H,23,24)(H3,19,20,25)/t15-/m0/s1 INCHIAUX=RIJOPNFXNYZVRN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340542 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340542 SCANS=2137 79.054543 15067.454102 81.034119 2070.162598 81.070442 109383.304688 82.073799 7849.998047 83.045082 1730.379517 83.049744 9850.143555 83.086075 105795.03125 84.044998 2324.155518 84.08931 10846.188477 85.02906 2401.134766 85.0653 14214.327148 85.101685 152673.921875 86.060509 26616.179688 86.097008 2073.494629 86.10482 16407.818359 87.092201 9347.666016 88.076202 2133.159424 91.054619 11509.845703 91.682472 2630.316162 93.070312 28523.525391 95.049614 9831.523438 95.085938 332775.21875 96.044891 7616.327148 96.052292 2240.861572 96.089264 27978.435547 97.028862 2154.909668 97.06514 9373.079102 97.076347 24481.154297 97.101517 51875.761719 98.060318 8261.833008 98.104729 3230.928955 99.044327 12294.226562 99.080719 22702.816406 99.117249 9451.166016 100.634666 1979.925537 101.023521 2242.403809 102.055412 4569.979004 102.741829 2038.275635 105.069992 17347.886719 106.05014 2734.887207 107.049133 4183.930664 107.085907 29782.539062 108.088928 2223.839111 109.064911 10281.27832 109.101448 256683.484375 110.104721 25557.365234 111.044426 3717.541504 111.080841 17390.162109 111.117157 2422.872803 112.07605 12847.09668 113.071182 937122.0 114.055176 308639.9375 114.074432 57799.128906 114.44915 1849.563721 115.058868 20712.480469 115.086777 520761.125 116.070709 42295.316406 116.090042 30728.029297 119.085503 15787.548828 121.064842 3157.179688 121.101562 21056.673828 122.907585 2301.64917 123.080467 12601.326172 123.116974 61248.179688 124.120483 4079.962646 125.059708 3832.29248 125.096153 34367.425781 127.07534 4768.296387 127.111984 4035.128662 130.09697 2878.584717 131.082367 3798.876953 133.101395 16197.801758 135.080582 11547.794922 135.116592 13826.725586 137.059067 2649.858643 137.095825 10495.80957 137.132248 2575.725586 139.075745 3013.283936 139.111588 10625.442383 141.065628 41494.859375 141.09082 8035.068848 142.049576 13702.429688 143.084946 3336.162842 143.106873 4372.061035 145.101227 7216.222168 147.080109 3749.243896 147.116684 8616.120117 147.727661 1887.628418 149.060257 2460.194336 149.095917 10818.762695 149.132263 7480.733398 151.075485 3426.282715 151.112183 15638.729492 152.115738 2018.688232 153.090881 21143.671875 153.127716 3497.669678 155.10704 15038.902344 157.101151 2794.776367 158.092224 10959.933594 159.07634 3338538.25 160.080109 241438.5 161.081299 16714.927734 161.096146 13243.661133 161.131271 3516.705566 162.451096 1811.286499 163.075043 3811.216064 163.111389 9102.647461 165.090179 3214.12207 165.127258 3110.5 165.163391 30757.148438 166.167252 3237.720459 167.106201 7602.60498 169.085205 2680.880371 169.12236 3394.404053 171.101547 3251.258789 171.115784 2741.668945 173.095917 3493.286377 173.117706 4180.223633 173.131271 3105.430176 175.109131 12823.487305 176.102875 44936.203125 177.127457 3994.998291 177.16394 3220.930176 179.106979 11052.711914 181.122742 2929.334717 182.190247 56875.378906 183.102417 7132.165039 183.174286 310969.21875 184.177628 41307.585938 185.18071 2502.074951 187.111481 2981.727539 189.090439 3629.090332 189.111755 7980.251953 189.127136 2438.984131 191.106232 2342.599609 193.121338 4600.858887 197.116776 9119.269531 197.132675 2695.27417 200.200775 108822.382812 201.204819 14792.62207 207.102081 2310.409912 209.116104 3895.978271 209.153656 2890.935791 219.140091 2463.708008 221.114655 2208.730713 225.111404 2443.13501 240.152374 3283.341309 240.232132 69532.070312 241.23555 26501.150391 243.174347 2356.052246 254.247452 146012.359375 255.250473 49508.152344 259.166809 2251.594971 259.206848 2560.624023 277.178497 3602.559326 279.195251 9981.21875 279.24295 19859.802734 293.211731 4028.054199 295.189148 3637.135254 295.23703 11337.785156 297.203247 2712.002197 297.253418 68170.875 298.257141 10766.786133 305.212372 4528.283203 305.248962 2081.66333 307.190521 3026.423828 315.264862 2593.141113 322.273071 2961.335449 323.231445 48411.535156 324.236847 8038.444824 325.200012 2908.972168 340.256348 2958.016113 341.243195 757336.0625 342.24649 198037.640625 343.248535 17280.884766 357.200806 2099.243164 358.203766 3317.34375 359.145874 8224.829102 359.181702 7922.222656 359.21933 19280.226562 359.261353 3298.17627 360.221405 3396.592529 END IONS BEGIN IONS TITLE=CCMSLIB00016340543 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C16:0 (delta mass:238.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)21-19(17(2)22)20(24)25/h17,19,22H,3-16H2,1-2H3,(H,21,23)(H,24,25)/t17-,19+/m1/s1 INCHIAUX=JOIXCEREMHWULC-MJGOQNOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340543 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340543 SCANS=2138 55.054592 56184.949219 55.337067 4958.77002 56.049889 972154.9375 56.609039 3987.0979 57.053291 10227.25293 57.070271 448444.6875 58.073483 8044.667969 61.028694 7518.863281 63.024536 4205.547852 64.192482 4345.651367 67.054527 138272.03125 69.070076 140377.65625 70.065338 5317.709473 71.049263 4847.681152 71.085724 420823.59375 72.08876 7554.025879 74.0196 10457.813477 74.023811 263329.78125 74.060188 5452622.5 74.096558 7421.418457 75.057198 8596.336914 75.063408 70806.320312 75.06694 5090.374023 79.054436 10911.376953 81.069916 293682.9375 82.064323 5025.05957 82.073326 8435.626953 83.08049 8950.375 83.085526 236415.515625 84.044388 201298.125 84.08886 5821.79834 85.028404 42320.714844 85.101166 332127.4375 86.060135 25189.632812 86.104645 5590.447266 93.069832 19933.371094 95.085426 494012.875 96.088799 19953.851562 97.101105 132981.40625 98.059937 10608.125 98.975197 50639.820312 99.080322 5021.490234 99.116501 18065.703125 100.075714 19441.875 102.05484 5580544.5 103.052048 8736.307617 103.058052 87599.804688 107.085434 22313.244141 109.093628 10859.614258 109.10112 271272.9375 110.10405 7513.402832 110.401817 4928.09668 111.117073 35296.863281 112.075684 8839.382812 116.070465 39358.964844 116.985809 41754.210938 119.086296 6512.020508 120.065376 15319172.0 121.068939 251629.828125 121.100586 17628.099609 123.116783 129406.320312 125.132248 22598.171875 134.996094 12065.438477 137.132431 52704.195312 143.30249 7495.592773 147.117065 10191.206055 151.147598 20151.759766 161.132904 8516.548828 165.164337 18857.152344 177.00708 29480.009766 221.227219 10081.356445 227.334137 6224.428223 239.236633 162684.234375 240.241409 8995.986328 260.040009 5145.275391 264.268036 6889.345215 279.458832 5218.963867 292.29895 56311.113281 294.278015 33008.410156 296.291962 4599.243164 309.298096 35628.75 310.308441 9388.621094 312.290619 18258.505859 321.296661 20376.867188 322.273712 42479.648438 322.309692 68043.929688 323.313202 6707.691895 339.309021 18204.3125 340.284485 414244.71875 340.32135 119106.757812 341.179504 31579.234375 341.287262 33065.714844 358.295044 457209.1875 359.298889 51271.808594 END IONS BEGIN IONS TITLE=CCMSLIB00016340544 PEPMASS=358.296 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C16:0 (delta mass:238.23) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)21-19(17(2)22)20(24)25/h17,19,22H,3-16H2,1-2H3,(H,21,23)(H,24,25)/t17-,19+/m1/s1 INCHIAUX=JOIXCEREMHWULC-MJGOQNOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340544 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340544 SCANS=2139 55.054695 867.547424 57.070438 4561.292969 59.305161 874.883545 60.044834 24160.664062 71.085876 2162.898193 83.085457 1489.208496 90.976509 2048.61377 95.085655 2274.333984 102.055061 23002.296875 109.101158 1373.512695 120.06559 89813.34375 167.921814 1103.059326 219.930878 1248.08313 233.493759 1086.469727 256.334442 1345.577881 261.074097 1153.81958 290.914673 1094.917603 312.479675 1099.922729 317.178864 13795.733398 335.187988 2513.230713 340.285706 10506.415039 351.817841 1263.64624 358.368042 1917.039185 END IONS BEGIN IONS TITLE=CCMSLIB00016340545 PEPMASS=358.296 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C17:0 (delta mass:252.2465) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)21-18(17-22)20(24)25/h18,22H,2-17H2,1H3,(H,21,23)(H,24,25) INCHIAUX=BXHPFIWBDGZECR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340545 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340545 SCANS=2140 77.806259 1069.777344 77.806915 2085.157959 77.807564 2574.607422 77.808212 2139.773438 77.808868 1126.071045 79.054001 868.197205 79.054665 1988.170898 79.055336 2686.469482 79.056 2469.479492 79.056664 1498.509766 81.066368 937.876709 81.067062 1580.464478 81.067757 2330.721191 81.068443 7952.685059 81.069138 27586.035156 81.069832 53494.921875 81.070526 78951.921875 81.071213 72144.210938 81.071907 44536.285156 81.072601 19112.773438 81.073296 4877.542969 81.073982 1374.373291 81.074677 1259.263062 82.645348 1114.893311 82.646057 2193.103027 82.646774 2982.562988 82.647484 2924.660645 82.648193 2063.832764 82.648911 995.642822 83.083237 1311.943604 83.083961 5092.356445 83.084679 18279.640625 83.085396 36664.371094 83.086113 55728.421875 83.08683 53597.597656 83.087547 33855.539062 83.088264 15468.407227 83.088989 3886.05542 83.089706 952.507935 85.063057 737.164673 85.063805 3008.587402 85.064545 6620.744629 85.065292 10454.773438 85.066032 10475.485352 85.06678 6558.335449 85.067528 2930.75 85.068268 401.225037 85.098808 417.68811 85.099556 2934.391113 85.100296 10348.338867 85.101044 19415.974609 85.101791 27851.166016 85.102531 24769.990234 85.103279 15260.710938 85.104019 6388.256348 85.104767 1603.952271 85.105515 368.151581 88.03331 881.932739 88.034096 2154.628418 88.034882 3330.753174 88.03566 5979.371094 88.036446 6819.533691 88.037231 17946.847656 88.03801 63416.644531 88.038795 149627.953125 88.039581 243250.515625 88.040367 272503.5 88.041145 188140.140625 88.041931 99269.234375 88.042717 29069.154297 88.043495 8294.626953 88.044281 5453.526367 88.045067 4229.666016 88.045845 1550.824097 88.046631 149.515594 95.081596 2725.718262 95.082474 3714.344482 95.083359 11494.618164 95.084236 39305.832031 95.085114 77874.820312 95.085991 117236.1875 95.086876 111869.960938 95.087753 70622.398438 95.088631 32250.582031 95.089508 8446.30957 95.090393 2196.499268 95.09127 1673.725586 95.092148 661.698364 97.095131 702.761841 97.096039 4911.941895 97.096947 2218.784668 97.097855 1558.166748 97.098763 4822.698242 97.09967 17369.814453 97.100578 36346.332031 97.101486 56415.847656 97.102394 56759.011719 97.103302 36694.222656 97.10421 17709.378906 97.105118 4617.51123 97.106026 998.501709 102.053307 1105.597534 102.054283 2076.585205 102.05526 2572.046631 102.056236 2132.30957 102.057213 985.2276 106.041786 5243.616211 106.042824 12368.235352 106.043861 31871.484375 106.044899 50377.199219 106.045929 62977.65625 106.046967 188701.78125 106.048004 662470.0625 106.049042 1377269.0 106.050072 2141441.5 106.051109 2155567.0 106.052147 1395520.125 106.053185 679905.5 106.054222 194799.765625 106.055252 65610.421875 106.05629 53359.8125 106.057327 36365.085938 106.058365 16881.162109 106.059395 7333.307129 107.084122 1402.755615 107.085167 2514.202637 107.08622 2951.725098 107.087273 2383.385498 107.088326 1284.293091 109.096451 386.70105 109.097534 2448.288818 109.09861 9812.827148 109.099693 30494.105469 109.100777 53333.058594 109.101852 70962.75 109.102936 56583.300781 109.104019 33249.632812 109.105095 11479.211914 109.106178 2839.843262 109.107262 668.37854 111.112625 183.696167 111.113739 2043.438232 111.114853 8078.427734 111.115959 16004.59668 111.117073 23906.091797 111.118179 22338.464844 111.119293 13952.483398 111.120407 6132.79248 111.121513 1482.883057 111.122627 253.035645 113.056282 838.441101 113.057426 4468.362793 113.058563 10824.59668 113.0597 17789.185547 113.060844 18985.011719 113.061981 12419.651367 113.063126 6116.835938 113.064262 1505.831543 113.065407 258.448792 116.066071 462.658051 116.067253 1502.332275 116.068436 5702.24707 116.069626 12311.586914 116.070808 19331.558594 116.071999 19289.371094 116.073181 12263.40332 116.074371 5677.850586 116.075554 1204.242554 121.099724 1549.388306 121.10099 2881.767822 121.102249 3509.357422 121.103516 3087.516846 121.104782 1957.204102 123.111511 821.540955 123.112808 2792.499756 123.114105 10113.649414 123.115402 22803.208984 123.116699 36573.273438 123.117989 39159.609375 123.119286 26059.730469 123.120583 13019.947266 123.12188 3402.397949 123.123177 655.888367 125.129944 1476.560303 125.131271 2839.022949 125.132599 3554.014893 125.133926 3083.824219 125.135254 1825.899536 131.065781 1124.573853 131.0672 4754.875488 131.068619 9916.731445 131.070053 15427.279297 131.071472 15603.631836 131.072891 10084.322266 131.07431 4815.371582 131.075745 1130.142212 134.075531 214.743713 134.076996 1938.62793 134.078476 8244.216797 134.079941 15958.325195 134.081421 23071.640625 134.082886 19855.300781 134.084366 11804.226562 134.085831 4346.424805 134.087311 1091.727783 137.127274 732.771362 137.128784 4639.819336 137.13031 11005.702148 137.131836 17922.121094 137.133362 18669.802734 137.134888 12244.791016 137.136414 6167.59082 137.137924 2100.142822 137.13945 766.86853 139.144928 1239.65564 139.146484 2715.246338 139.148041 3744.916504 139.149597 3535.235107 139.151154 2277.171143 139.15271 888.093018 141.363098 1845.290161 141.364685 3012.625977 141.366287 3398.244629 141.367874 2689.569092 141.369476 1417.907837 143.253479 1272.293335 143.255112 2333.731934 143.256744 2975.21167 143.258362 2670.956787 143.259995 1540.723389 151.143646 1347.022583 151.145401 3542.324219 151.147171 6717.862305 151.148941 9388.496094 151.150696 7763.951172 151.152466 4619.160156 151.154221 1354.309814 165.157898 808.450928 165.159912 2056.549072 165.161926 4592.638184 165.16394 6916.687012 165.165955 6086.504395 165.167969 2653.345459 165.169983 989.463257 172.87085 1298.662231 172.873016 2150.293457 172.875168 2512.437256 172.877319 2169.867188 172.879471 1317.795776 179.173676 1140.550659 179.175949 2562.332275 179.178223 4024.536865 179.180496 4586.282715 179.18277 3828.158447 179.185043 2255.429443 179.187317 832.368835 189.975647 1355.441895 189.978134 2210.186768 189.980606 2548.124756 189.983093 2105.691895 189.98558 1122.475708 211.201691 1822.442139 211.204605 2984.951904 211.207504 3253.304688 211.210419 2463.501709 211.213333 1244.407471 235.233353 1313.689697 235.236771 2913.564209 235.240189 6129.862793 235.243622 7424.291992 235.24704 5220.546875 235.250458 2468.870117 235.253876 1038.958008 253.24408 1781.331909 253.24791 2820.54126 253.251724 3359.410645 253.255554 3014.910889 253.259369 1937.058716 294.265259 1430.818115 294.27005 4842.400391 294.274811 8835.597656 294.279602 12203.935547 294.284393 10262.660156 294.289185 6075.581543 294.293976 2162.81665 294.298767 163.577774 312.279083 1980.286133 312.284302 4299.975098 312.289551 6052.830078 312.294769 5934.44043 312.300018 4142.083496 312.305237 2011.836548 340.257172 627.325012 340.263123 2982.69751 340.269073 12571.228516 340.275024 32624.693359 340.280975 54280.21875 340.286957 63866.011719 340.292908 45730.578125 340.298859 25113.15625 340.30481 7977.645508 340.31076 2271.45166 340.316711 737.143188 341.247986 253.742371 341.253967 2124.670654 341.259949 5939.274902 341.26593 10112.901367 341.271912 11634.839844 341.277893 8016.807617 341.283875 4132.264648 341.289856 975.525635 358.266113 833.214722 358.272552 2530.934814 358.278992 10486.328125 358.2854 27377.646484 358.29184 45666.355469 358.298279 53929.515625 358.304718 38053.214844 358.311157 20560.494141 358.317566 6056.740234 358.324005 937.953857 358.349579 3052.257324 358.356018 9199.425781 358.362457 16855.986328 358.368896 22607.267578 358.375336 17887.330078 358.381744 10193.570312 358.388184 2990.93457 358.394623 145.274216 END IONS BEGIN IONS TITLE=CCMSLIB00016340546 PEPMASS=358.311 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C16:1 (delta mass:236.2143) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)25-22-21-23-18-15-14-16-19-23/h14-20H,2-13,21-22H2,1H3,(H,25,26) INCHIAUX=OOYHNUDJEIHSHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340546 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340546 SCANS=2141 77.038734 4622.01416 79.054466 33572.15625 81.070084 54350.84375 83.049339 3692.386475 83.085732 66597.03125 85.101303 19527.396484 93.070038 25433.9375 95.048866 6798.695801 95.085602 48044.136719 97.064964 23081.582031 97.101311 65653.320312 98.059837 2790.733154 102.573105 2991.980713 102.858948 4260.120117 103.054268 23047.066406 103.906311 3734.326904 105.069939 1839882.25 107.085457 25105.056641 109.10128 24319.869141 111.080376 17304.986328 111.117027 16222.899414 113.095566 2886.111084 120.080688 8400.71875 121.101082 34710.121094 122.096428 1117058.375 123.116844 12283.74707 125.096001 6188.764648 130.06514 16050.833008 135.116852 32215.382812 137.132431 7116.802246 139.111801 4131.404785 148.075653 131473.875 149.132431 19734.5 163.148087 13016.020508 176.107391 5774.904785 190.122879 55802.542969 204.138306 46449.242188 218.154144 26725.349609 219.210831 30086.099609 232.16925 28514.695312 237.220932 8263.71582 246.185242 11062.374023 254.246002 5449.514648 260.201385 5946.997559 274.215973 8416.522461 288.233154 7681.76416 302.247467 8844.006836 316.2995 4509.592773 358.310608 1214421.75 372.90155 4225.408691 END IONS BEGIN IONS TITLE=CCMSLIB00016340547 PEPMASS=359.232 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C10:0 (delta mass:154.1352) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C21H30N2O3/c1-2-3-4-5-6-7-8-13-20(24)23-19(21(25)26)14-16-15-22-18-12-10-9-11-17(16)18/h9-12,15,19,22H,2-8,13-14H2,1H3,(H,23,24)(H,25,26) INCHIAUX=AYFVGKNJGXCSDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340547 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340547 SCANS=2142 76.503403 2454.680908 77.868134 2178.947754 81.070473 9998.706055 83.085999 3117.181396 85.101799 5524.451172 92.602974 2238.789795 95.015823 3455.72168 95.086128 12490.390625 100.187843 2666.302246 100.890602 2626.273682 102.305115 2307.438721 111.672737 2663.254639 118.065163 8007.531738 120.081024 4203.685547 130.065262 34198.40625 132.080704 19188.378906 135.11528 2679.376465 137.132874 3780.530762 144.043076 2971.202637 144.080597 14320.884766 146.060089 91449.203125 153.091415 3083.361328 155.14299 9675.480469 159.09169 225924.59375 160.076447 2615.587646 162.43576 2364.199951 169.076721 2751.997314 170.060104 12621.381836 177.524185 2266.733154 187.086868 13463.730469 188.070648 583483.6875 205.097153 210311.828125 260.699707 2695.241211 295.216797 2890.976074 313.227417 37651.832031 323.240082 3714.315918 336.085785 3372.96875 341.219543 4642.643066 359.228424 8989.958008 359.370819 4852.044922 END IONS BEGIN IONS TITLE=CCMSLIB00016340548 PEPMASS=360.217 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C12:2 (delta mass:178.136) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C21H29NO4/c1-2-3-4-5-6-7-8-9-10-11-20(24)22-19(21(25)26)16-17-12-14-18(23)15-13-17/h8-15,19,23H,2-7,16H2,1H3,(H,22,24)(H,25,26) INCHIAUX=PXFYNBVLFDVGSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340548 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340548 SCANS=2143 52.92173 1346.271973 55.054764 13337.852539 56.049892 1769.624634 57.033985 6324.367676 57.070385 7232.512207 59.705566 1307.008179 65.038979 3033.250732 66.019623 1422.330688 66.093552 1786.282471 67.054626 153354.59375 67.08213 1709.018433 69.070274 22278.283203 70.065506 14035.299805 71.049522 19205.207031 71.08593 1842.388672 79.054337 13854.051758 81.070107 108921.40625 83.049294 6068.712402 83.085701 14046.598633 83.700752 1682.112427 84.04464 16650.048828 85.064819 6700.132324 91.054314 45391.355469 93.070045 22070.076172 95.049072 10506.834961 95.085632 210733.625 97.064957 8846.625977 97.101288 9382.395508 98.060135 3920.752197 105.069977 25065.076172 105.292366 1853.907349 107.049232 88093.265625 107.085716 15671.344727 109.064842 6884.543457 109.101303 72011.125 110.05999 8819.810547 111.08033 4305.409668 119.049225 62170.730469 119.085617 50683.6875 120.080894 2860.269775 121.065079 10825.638672 121.101524 13369.708984 123.044121 67989.898438 123.080017 4876.11084 133.065155 14897.074219 133.101273 26168.726562 135.11676 15256.324219 136.075851 1003629.25 137.059586 2654.971924 137.132355 5427.177734 138.272705 1655.482422 145.064697 5519.119629 147.044128 65152.65625 147.0802 4389.858398 150.091812 1780.871948 151.148376 8863.967773 154.159103 12595.134766 157.064911 26200.347656 159.080353 2083.524902 161.132675 81595.523438 162.055084 50870.09375 165.05484 649666.25 171.080612 6367.867188 178.086548 5494.071289 179.142944 30676.580078 180.06572 1965.392456 182.08139 833624.375 183.08078 2689.426514 185.096619 3797.747803 190.086578 26646.619141 194.153702 11778.40918 199.076599 1918.273804 202.086563 21996.580078 204.365799 1857.902344 208.060593 11962.795898 208.1698 51601.96875 216.101822 2646.020752 217.133667 7522.885742 220.169266 2951.343262 231.174973 4391.293457 236.922211 1920.209961 253.160202 3550.906494 255.174744 19658.535156 263.139221 3404.476074 269.191132 2992.525879 276.123352 2029.201538 276.160828 3346.937256 297.185852 3594.523926 314.092255 4332.383789 314.2117 375548.03125 318.205353 5305.022949 319.193176 6734.10791 328.01889 1880.245605 332.104858 2681.460938 337.132874 2942.574219 337.206085 3833.743652 342.207916 4894.013672 360.094971 4797.936523 360.147858 3706.930664 360.218109 97029.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016340549 PEPMASS=360.254 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C13:1 (delta mass:194.1675) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C22H33NO3/c1-2-3-4-5-6-7-8-9-10-14-17-21(24)23-20(22(25)26)18-19-15-12-11-13-16-19/h11-17,20H,2-10,18H2,1H3,(H,23,24)(H,25,26) INCHIAUX=WTVSZPOETNHZOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340549 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340549 SCANS=2144 81.070068 12083.416016 83.085632 3673.012451 93.070015 8453.887695 95.085663 19421.183594 97.101143 2430.342773 102.31588 1658.626343 103.054001 11372.513672 107.085632 3093.734619 109.101334 6855.004395 120.080826 546368.8125 121.101479 14874.75 121.108894 1514.047241 131.049225 9000.771484 135.116913 3442.88501 149.060074 12580.485352 166.086426 501633.5625 177.164246 6653.131836 253.796631 2092.260742 314.24762 10407.09668 360.254272 26733.085938 END IONS BEGIN IONS TITLE=CCMSLIB00016340550 PEPMASS=360.257 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C14:0 (delta mass:210.1984) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C19H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)20-17(19(22)23)15-16-24-2/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23) INCHIAUX=CLXADVHCSCRADU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340550 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340550 SCANS=2145 55.054695 1475.682251 56.049973 77642.890625 57.070324 27215.423828 57.072895 1486.832153 58.035076 966.129639 60.0448 13504.883789 60.897923 1073.595581 61.011028 15450.996094 61.048248 1631.789185 61.177437 1139.248047 67.05468 7215.178223 69.070335 7911.433594 71.085838 18690.986328 74.060425 11639.172852 75.063515 1400.476562 75.303658 1166.186401 80.947891 2371.053223 81.069977 11398.009766 83.085556 8749.3125 85.028145 1547.098022 85.101257 13884.876953 87.026382 1427.879761 88.039429 5696.36377 95.085693 16783.681641 97.101219 7829.824707 102.055046 27062.935547 103.058647 2061.257324 104.052887 288137.5 105.056503 2910.646729 106.049957 43384.792969 106.357056 1144.101318 107.053284 9001.262695 108.054428 3132.320801 108.358421 1131.672119 109.101624 9050.787109 111.117096 1643.988037 119.156837 1176.405396 120.065575 21746.158203 121.06897 7400.924805 123.116867 4954.738281 133.031845 145473.59375 134.035522 2848.834229 137.132294 1934.08667 150.058456 456479.03125 151.062271 11861.701172 156.09433 1984.925415 163.075531 2725.50415 180.893677 1352.375 182.050446 1345.599243 202.717438 1204.386841 205.031189 1484.250122 211.20607 3040.557129 240.268646 2329.415771 266.24765 11012.516602 288.006622 1586.637207 301.255798 2191.245117 312.252716 68785.539062 313.197876 1480.005493 313.255035 7321.960449 314.250153 2860.843506 328.283539 1856.068237 329.252289 1581.001831 342.299652 1883.532227 359.24884 1952.933472 359.371277 9473.451172 360.181763 2923.584961 360.255005 5783.149414 360.361847 1972.466675 361.27066 6543.591797 END IONS BEGIN IONS TITLE=CCMSLIB00016340551 PEPMASS=360.29 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C15:1 (delta mass:222.1986) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C23H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(26)24-20-19-21-15-17-22(25)18-16-21/h13-18,25H,2-12,19-20H2,1H3,(H,24,26) INCHIAUX=FTKQAMKELMJFPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340551 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340551 SCANS=2146 53.788918 965.792908 54.775238 843.981812 55.054741 5156.737305 57.070377 5469.847656 57.582703 958.860657 67.054672 10182.179688 68.404022 1178.30896 69.070244 11984.146484 69.124413 1095.871094 70.30368 1002.269897 71.085831 2643.045166 74.060471 1747.366211 74.68148 1066.286255 79.054359 1967.94751 81.070099 9319.560547 83.085762 8939.024414 85.101357 1542.727905 91.054123 1730.98999 93.069885 8452.416016 95.085602 14299.295898 97.065102 1395.684204 97.101219 7937.680664 105.037033 2279.491211 107.085594 6592.485352 109.101112 6392.38623 111.116936 1831.973022 112.1138 999.117554 112.274773 1122.894409 112.289574 990.755432 118.049728 1254.494263 119.08596 1734.749878 121.064903 141192.890625 121.101601 5725.29248 121.228806 1190.723877 122.068687 4808.236328 123.081215 1990.721069 123.116867 5197.636719 125.09639 1127.010132 135.116943 6092.974121 138.091446 40395.835938 139.094757 2167.727295 145.103287 1534.240723 147.117004 2486.321533 149.132675 2909.983887 152.15535 1255.55481 163.075485 1395.367554 163.113205 1248.356812 187.643661 1273.818848 193.327118 1234.336792 240.233429 1351.830933 263.233978 1236.43396 277.216644 1231.898926 283.11969 1146.536743 296.294342 14009.347656 319.224792 36894.25 320.228485 5453.794922 328.284332 5392.46875 342.301971 2050.46875 360.246948 1812.431763 360.290192 45132.019531 361.234436 5044.766113 361.271179 4137.71582 END IONS BEGIN IONS TITLE=CCMSLIB00016340552 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C16:0 (delta mass:238.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCc1ccccc1 INCHI=InChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)25-22-21-23-18-15-14-16-19-23/h14-16,18-19H,2-13,17,20-22H2,1H3,(H,25,26) INCHIAUX=SBXFNAPGWOTRJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340552 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340552 SCANS=2147 53.038929 15037.098633 55.05447 27979.964844 55.497063 6382.203125 57.070168 292354.3125 66.83963 6581.166504 67.054413 53764.726562 67.881577 16505.984375 67.885681 24526.796875 69.069916 51647.714844 71.085602 230303.734375 77.038658 14895.606445 78.397079 6788.92334 79.05423 77337.609375 81.06987 84314.25 82.80085 6465.331543 83.085495 56755.390625 84.402367 6311.660645 85.101189 123314.609375 88.075798 9305.137695 88.857788 6254.296875 93.069839 10640.768555 95.0494 18292.697266 95.085648 107773.273438 97.101311 30841.871094 98.339378 6989.178223 103.054443 67392.515625 104.956413 9863.101562 105.069962 4246707.5 105.180489 11074.733398 109.101059 59925.296875 111.117149 6704.975098 120.081352 9500.094727 122.096413 2393622.0 123.116631 22823.064453 146.096588 27693.96875 197.768753 6254.641113 239.237442 14035.53418 250.135406 6572.55127 256.263855 50885.535156 360.326569 1964257.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340553 PEPMASS=362.233 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C12:1 (delta mass:180.1515) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C21H31NO4/c1-2-3-4-5-6-7-8-9-10-11-20(24)22-19(21(25)26)16-17-12-14-18(23)15-13-17/h10-15,19,23H,2-9,16H2,1H3,(H,22,24)(H,25,26) INCHIAUX=LOJXXLCBCDGTIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340553 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340553 SCANS=2148 55.054787 14748.680664 57.070518 4088.565918 61.027676 1618.546631 66.418327 1491.661621 67.054688 14470.456055 68.058235 1694.036255 69.070351 16280.626953 71.049393 2323.094727 74.097076 1930.534668 75.776245 1517.012817 76.289253 1642.933838 79.054558 8536.041992 81.070152 35354.96875 83.085762 27610.748047 85.065086 5108.601074 89.113235 2064.057617 91.054329 17403.119141 93.070045 14399.407227 95.049171 2393.485352 95.085617 29473.013672 96.089203 2512.639893 97.064728 5934.411133 97.101341 16529.595703 107.049164 2955.302734 107.085556 13614.139648 109.101448 4118.57373 111.08078 5509.89209 111.116173 2389.103027 112.334297 1758.887573 119.049301 38846.0 121.101311 26677.277344 123.044106 47498.445312 123.116852 2867.681396 132.538605 1724.45105 136.075912 783978.75 137.079361 10600.77832 147.044205 40144.496094 162.134827 1909.038086 163.148361 23418.166016 165.054886 455855.21875 166.058502 8155.545898 167.05954 3494.595459 173.885956 2070.62793 181.159088 10792.128906 182.081451 758788.375 183.084824 12719.3125 184.086823 9862.37793 197.477402 1917.699585 264.536774 2121.864014 314.213562 2683.964844 316.225952 29216.896484 335.408356 2283.775146 344.221802 5932.221191 362.193939 4859.511719 362.233643 43156.390625 362.273285 3243.004883 END IONS BEGIN IONS TITLE=CCMSLIB00016340554 PEPMASS=362.236 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Taurine-C16:1 (delta mass:236.2139) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C18H35NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h14-15H,2-13,16-17H2,1H3,(H,19,20)(H,21,22,23) INCHIAUX=ALRSLHSIIDFNJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340554 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340554 SCANS=2149 66.070961 1088.735107 67.054596 2714.658447 69.070236 5662.023438 72.868965 880.497131 79.054504 2177.246338 81.07019 8622.828125 83.085556 2816.255615 91.054192 2577.427979 93.069855 5888.201172 95.085609 5503.94043 97.101013 2215.091064 105.070114 1963.251587 107.085793 2225.375488 108.011467 4442.286133 109.101212 2805.357178 117.069778 2122.693848 119.085495 4051.572021 121.101036 5760.137695 123.116989 1384.422485 126.021927 88557.671875 128.945694 1152.268066 129.069153 1488.535034 131.085312 2045.280396 133.100861 2663.767578 135.08046 1711.942383 135.116425 2447.103271 135.264572 1100.63916 179.143997 1168.12793 202.18187 1218.609619 211.149811 1316.354126 250.641724 1208.018677 277.668579 1170.63269 291.422058 1133.504639 359.22876 1216.594849 END IONS BEGIN IONS TITLE=CCMSLIB00016340555 PEPMASS=362.236 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Taurine-C16:1 (delta mass:236.2141) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C18H35NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h14-15H,2-13,16-17H2,1H3,(H,19,20)(H,21,22,23) INCHIAUX=ALRSLHSIIDFNJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340555 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340555 SCANS=2150 91.05661 99.0 93.069328 83.0 95.083687 87.0 108.010101 164.0 119.085327 101.0 121.067322 78.0 121.102661 109.0 126.020317 1404.0 128.015961 87.0 131.085144 140.0 133.098175 94.0 135.116638 133.0 143.083786 141.0 145.099197 76.0 157.098511 121.0 175.14389 94.0 185.128799 99.0 203.111832 81.0 213.162888 90.0 237.168472 90.0 363.300507 107.0 364.281067 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340556 PEPMASS=362.269 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C20:4 (delta mass:286.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NCC(=O)O INCHI=InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h12-19H,2-11,20H2,1H3,(H,23,24)(H,25,26) INCHIAUX=RTGKFNDDAJNBJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340556 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340556 SCANS=2151 53.039028 2258.873535 54.185951 1256.162476 54.403263 1460.624756 55.018314 6720.405273 55.054607 34839.699219 57.033813 2353.840576 57.070251 55638.582031 65.038918 2421.800537 67.054451 136907.40625 68.049652 1556.359131 69.066315 3705.171143 69.070068 63943.527344 71.049225 5440.96875 71.085724 32885.640625 71.504723 1407.214722 71.900581 1435.6875 74.096458 4349.594727 74.444649 1585.448364 76.039398 528535.3125 79.05426 81104.273438 80.49691 1811.42749 81.069878 169405.203125 83.049049 11822.182617 83.08551 41403.21875 84.044434 3449.303467 85.064766 45697.632812 85.101158 24411.958984 86.060036 4821.621582 87.834854 1758.934937 91.054054 130150.609375 93.069725 161994.4375 95.048836 6152.854492 95.085342 156220.515625 96.043961 6042.665527 97.064606 21441.753906 97.101006 21957.947266 98.059906 27976.244141 99.080246 14409.892578 104.001213 1435.572876 105.069672 181552.8125 107.049301 3910.70166 107.085304 115116.765625 109.064758 7714.731934 109.101006 74036.507812 110.06012 3859.258057 111.080215 12434.182617 111.116768 2751.868652 112.075356 6413.835938 113.095749 6788.668457 114.054695 14655.43457 115.053757 2655.835938 117.069626 65826.46875 119.085289 230687.140625 121.064476 5837.35498 121.100914 194700.4375 123.079964 9656.227539 123.116516 30399.265625 125.096008 11327.197266 127.111305 3812.19458 128.061676 2292.74707 128.070297 3340.316895 129.069595 48319.308594 129.079193 2675.29126 130.050003 2223.70166 131.085281 128694.429688 133.064468 3597.309814 133.100861 230080.609375 135.080124 41461.425781 135.116501 89366.867188 137.095795 14815.280273 137.132187 25562.476562 138.091217 3747.07959 139.111282 3480.288818 140.037369 2378.081055 141.070175 2053.819092 142.049591 56253.972656 142.076172 1843.118408 142.086288 4000.381348 143.085251 59432.597656 144.065247 27853.234375 145.100876 102632.59375 147.080139 18986.189453 147.116486 132049.234375 149.095871 55851.671875 149.132172 41187.679688 150.090836 2135.2146 151.11145 10189.504883 151.14769 15974.345703 152.106644 7564.285645 153.12735 3597.032227 155.08519 1797.710327 155.143402 2721.972412 156.064789 11895.176758 157.100952 99035.117188 158.080826 24036.279297 159.116638 68049.945312 159.130203 2002.226685 161.095871 44730.488281 161.132187 108041.5 163.111313 19129.041016 163.147751 53227.164062 164.106598 2333.784668 165.126663 4696.746094 165.163162 6412.870117 166.122635 2608.935791 167.1427 5178.03125 169.101349 2457.656982 169.157837 2932.500244 171.116486 145375.671875 172.096527 6863.751953 173.132233 52873.742188 175.111526 50876.261719 175.147751 113759.53125 177.127548 12359.481445 177.163406 60866.363281 178.121338 2739.162109 179.142548 4555.105469 179.177963 1809.386108 180.103409 2456.460449 183.116547 3794.230469 184.095627 1766.427734 184.123779 2297.859863 185.132065 116842.070312 186.111984 2113.407227 187.147797 49381.417969 189.127182 54314.550781 189.163269 133069.71875 191.142349 12378.433594 191.178955 41084.710938 193.15834 3217.653076 196.097061 2009.712524 198.11235 2997.480713 199.147675 69109.273438 201.163467 42351.34375 203.143051 40421.621094 203.179092 272373.84375 205.158401 20251.748047 205.194641 17419.484375 207.173508 2599.54834 210.111969 7429.354492 212.127899 5626.470215 213.163391 41309.21875 213.663513 1622.456299 215.178497 10848.803711 217.158707 13903.481445 217.193848 9119.40918 219.174164 6733.919434 219.209656 1999.224365 221.190689 3172.015869 224.128098 6380.537598 226.144165 6832.533691 227.178741 19760.449219 228.158249 2256.237549 229.19519 4349.603516 231.174469 7442.14502 231.211456 4090.603271 236.12851 2323.593018 238.142548 2283.050781 240.158585 4392.050781 241.194244 12217.845703 242.175125 3324.475342 243.210251 36782.117188 245.187454 6048.867188 245.225906 141334.6875 250.143753 2583.600342 254.174484 1949.186523 259.205627 23404.501953 259.241638 71518.359375 264.159637 4802.737305 266.172211 3225.008057 267.208893 1818.827148 269.22583 263101.75 270.387726 1613.379639 270.682983 1714.12561 278.174805 6138.534668 280.190948 2971.322266 287.236359 434021.71875 292.190186 7925.915527 305.246552 3333.375 306.204742 4014.847656 316.228058 1227.25708 316.262878 28594.742188 344.257904 13465.794922 362.268616 226250.328125 375.316071 1650.521362 END IONS BEGIN IONS TITLE=CCMSLIB00016340557 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C15:0 (delta mass:224.2133) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(26)24-20-19-21-15-17-22(25)18-16-21/h15-18,25H,2-14,19-20H2,1H3,(H,24,26) INCHIAUX=GMALCFKIEOXCEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340557 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340557 SCANS=2152 52.208569 1325.307129 61.958572 1419.422974 74.338516 1632.43335 90.976479 7293.301758 93.069221 2204.5271 121.05629 3249.529785 121.06459 42601.316406 138.091141 9173.032227 158.963638 4711.650391 162.228958 2122.621094 282.158722 1845.790161 327.426483 1860.529663 362.305389 8402.248047 END IONS BEGIN IONS TITLE=CCMSLIB00016340558 PEPMASS=362.307 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C15:0 (delta mass:224.2154) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(26)24-20-19-21-15-17-22(25)18-16-21/h15-18,25H,2-14,19-20H2,1H3,(H,24,26) INCHIAUX=GMALCFKIEOXCEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340558 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340558 SCANS=2153 81.068092 7921.84668 81.068787 21974.623047 81.069473 71297.554688 81.070168 125815.820312 81.070862 166087.890625 81.071556 130984.40625 81.072243 74293.414062 81.072937 21186.931641 83.084297 15653.188477 83.085014 45798.105469 83.085732 78971.3125 83.086449 91188.296875 83.087166 73696.828125 83.087883 40761.398438 83.0886 14096.933594 85.099167 7740.512695 85.099915 21613.677734 85.100655 66139.476562 85.101402 115079.375 85.102142 141792.765625 85.10289 101285.601562 85.103638 53045.089844 85.104378 21971.4375 85.105125 11417.490234 91.051765 9172.338867 91.052589 22077.994141 91.053413 65816.554688 91.054237 119182.8125 91.055061 158978.359375 91.055885 124658.851562 91.056709 70065.304688 91.057533 25867.099609 91.058357 9385.75293 93.067513 10421.358398 93.068359 39937.519531 93.069214 123284.695312 93.070068 213252.40625 93.070915 271216.21875 93.07177 204055.75 93.072617 114816.039062 93.073471 31555.296875 93.074326 5401.104492 95.047699 27035.455078 95.048576 59749.722656 95.049461 85311.257812 95.050339 83347.0 95.051216 54780.171875 95.052094 21930.744141 95.082924 8041.830566 95.083801 31570.554688 95.084686 104525.484375 95.085564 182788.8125 95.086441 240411.5 95.087318 186727.21875 95.088203 105233.546875 95.089081 28431.648438 97.099197 27470.285156 97.100105 53186.652344 97.101006 75437.945312 97.101913 80397.757812 97.102821 63810.128906 97.103729 35636.203125 97.104637 12149.638672 103.05159 9158.446289 103.052582 47144.574219 103.053574 106384.0 103.054565 168555.984375 103.055565 172009.953125 103.056557 109168.03125 103.057549 49834.496094 103.05854 18888.328125 109.099075 23918.070312 109.100151 57607.804688 109.101234 87041.914062 109.102318 88547.539062 109.103401 59675.539062 109.104477 23327.90625 121.054764 28102.009766 121.05603 76522.546875 121.057289 182967.515625 121.058556 277189.09375 121.059822 338692.375 121.061081 1006413.4375 121.062347 3539782.5 121.063606 7364132.0 121.064873 11451898.0 121.066139 11527145.0 121.067398 7458343.0 121.068665 3629128.25 121.069923 1031585.875 121.07119 337934.75 121.072456 269340.59375 121.073715 177429.046875 121.074982 79715.640625 121.076248 33859.714844 123.114609 29193.691406 123.115906 57829.851562 123.117203 75437.320312 123.1185 69606.226562 123.119789 45674.230469 123.121086 20202.238281 138.08371 90656.5 138.085251 131373.40625 138.086792 418990.78125 138.088318 1429489.125 138.089859 2813965.25 138.0914 4220191.5 138.092941 3987945.75 138.094482 2507954.0 138.096024 1140761.125 138.097565 312295.625 138.099106 97465.679688 138.100632 77809.484375 138.102173 41734.996094 138.103683 84089.679688 138.105225 24113.658203 159.986572 29948.011719 159.988495 41931.523438 159.990402 44301.761719 159.992325 35009.738281 159.994247 19514.552734 169.676285 25353.091797 169.678375 40047.773438 169.680466 44321.152344 169.682571 36008.65625 169.684662 20432.945312 177.149002 16865.089844 177.151245 34928.808594 177.153488 46619.746094 177.155716 43944.84375 177.157959 28420.257812 215.392181 17835.599609 215.395172 37338.078125 215.398178 48856.730469 215.401169 43374.835938 215.404175 25164.134766 242.23793 17036.833984 242.241501 42785.894531 242.245087 96162.789062 242.248657 121536.289062 242.252243 89540.65625 242.255814 39907.421875 242.259384 15377.893555 274.568024 17736.839844 274.572327 39564.074219 274.57663 51053.953125 274.580963 41394.097656 274.585266 18975.607422 340.700073 28601.283203 340.706055 44583.871094 340.712006 47938.617188 340.717987 38186.882812 340.723938 22815.150391 349.814148 18852.208984 349.820374 37714.492188 349.826569 50194.136719 349.832764 48696.714844 349.838989 34285.460938 362.262695 19342.787109 362.269226 54035.226562 362.275757 66280.140625 362.282318 198132.046875 362.288849 725586.5 362.29538 1687621.375 362.301941 2730728.75 362.308472 3010787.0 362.315002 2058199.875 362.321564 1075433.5 362.328094 317019.09375 362.334625 97184.5625 362.341187 68181.976562 362.347717 48930.0 362.35437 101770.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016340559 PEPMASS=364.248 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C12:0 (delta mass:182.1671) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C21H33NO4/c1-2-3-4-5-6-7-8-9-10-11-20(24)22-19(21(25)26)16-17-12-14-18(23)15-13-17/h12-15,19,23H,2-11,16H2,1H3,(H,22,24)(H,25,26) INCHIAUX=SVQAZCRYIXURJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340559 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340559 SCANS=2154 55.054829 18821.615234 57.070461 294290.59375 67.054611 49247.511719 69.070236 11574.791016 69.625336 7889.875977 71.085899 160041.0 77.835457 8735.767578 81.07029 65948.070312 83.085747 53878.144531 85.101402 115009.625 86.447495 7963.455078 87.036819 8876.320312 91.05439 92910.945312 94.994629 10478.621094 95.049316 17035.068359 95.085709 183888.984375 97.101318 19695.951172 97.893661 12771.21875 107.049149 15995.546875 109.101334 126686.375 119.049423 312217.375 121.06543 10182.293945 123.044159 356838.71875 123.053032 21269.822266 123.116989 19245.425781 136.075974 4757200.5 147.044296 296687.90625 165.054962 2793368.5 168.338913 9296.111328 181.894897 9529.379883 182.081512 3273401.75 183.174637 57064.695312 208.026031 9214.319336 222.981888 9508.949219 278.552887 9240.680664 299.770416 9016.326172 318.243042 45034.574219 335.406281 12868.955078 364.248718 84800.734375 373.516205 9962.642578 END IONS BEGIN IONS TITLE=CCMSLIB00016340560 PEPMASS=364.252 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Taurine-C16:0 (delta mass:238.2304) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23) INCHIAUX=LPDJCYFKKSLKRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340560 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340560 SCANS=2155 51.651382 532.347168 51.858688 564.326538 55.054569 2583.878662 55.285252 536.325562 57.070442 16849.445312 60.044884 808.337708 61.668739 582.69165 67.054703 5958.095215 67.074196 592.677185 67.448303 633.987305 69.070053 5370.850098 70.283089 691.156128 70.517006 622.139404 71.049385 735.658203 71.085739 14778.084961 71.772591 679.888245 80.049706 935.870605 81.040451 693.028381 81.069901 10693.602539 83.04921 912.245056 83.085495 8989.59375 84.044426 686.797913 84.397057 627.168579 85.028633 993.191589 85.064713 830.928833 85.101212 7923.67627 88.759979 665.806152 91.054169 1052.287964 93.069962 1766.102295 95.085632 15046.686523 96.089043 745.609863 96.293961 625.448853 97.064957 1697.933472 97.10125 4597.592773 101.151794 707.023438 105.069855 2756.978027 107.08532 1150.909302 108.011566 10371.938477 109.101501 6199.248535 111.080231 861.692261 119.085854 940.022766 121.101173 791.622986 123.080612 2693.837402 123.11689 4018.31958 123.416756 700.034119 126.02195 200405.5625 126.055504 4133.707031 127.025597 3326.769043 127.039177 700.588867 128.017914 1523.246216 131.085693 1065.0 131.565338 666.398132 133.101654 753.104248 135.117523 1027.548706 137.133194 1266.744263 138.055557 5329.117676 144.066193 5550.666992 153.127472 840.58728 157.101486 865.919617 165.127182 990.614258 168.066101 1203.369995 175.148987 845.14917 186.076599 6254.374512 194.614304 712.929443 200.315704 815.803467 204.087021 3530.225098 207.174683 1286.865601 239.237106 1611.642944 243.770355 757.241943 252.718719 760.972595 255.011063 766.35321 347.258423 4982.273438 364.252869 1206.448486 365.138062 977.762695 365.210663 5098.086426 365.267151 4814.114746 365.320129 893.286438 370.41626 794.140076 373.115448 836.953857 END IONS BEGIN IONS TITLE=CCMSLIB00016340561 PEPMASS=364.253 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Taurine-C16:0 (delta mass:238.2307) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23) INCHIAUX=LPDJCYFKKSLKRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340561 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340561 SCANS=2156 71.085335 204.0 81.071243 196.0 95.085442 510.0 108.012062 703.0 109.101395 144.0 126.022202 8029.0 127.024162 298.0 128.019394 332.0 282.281219 89.0 365.320129 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340562 PEPMASS=364.26 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C14:1 (delta mass:208.1828) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C20H33N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(24)23-18(20(25)26)14-17-15-21-16-22-17/h12-13,15-16,18H,2-11,14H2,1H3,(H,21,22)(H,23,24)(H,25,26) INCHIAUX=VPTRIMXYDFCPBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340562 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340562 SCANS=2157 51.463058 904.036316 55.054886 5458.086914 56.058132 1084.336182 57.070438 1599.717773 60.044807 2569.112061 67.054596 11603.227539 67.71582 1030.3125 68.057953 2645.564697 69.070274 7140.82959 70.065353 6189.105469 71.049332 1595.320068 72.081367 1498.539307 79.054352 3850.527832 80.058098 1170.106079 81.070084 20950.394531 82.073143 5395.290527 83.049126 1421.919556 83.060532 1735.166138 83.085754 7196.007812 84.044563 2028.899292 84.081131 1581.350586 84.088722 1478.384155 85.064865 3124.866455 86.096634 3856.151123 87.184906 1098.630859 88.039062 1927.152222 91.054237 4990.93457 93.044685 2561.462158 93.069771 8576.681641 94.073273 3264.82373 95.060608 6106.176758 95.085518 24028.925781 96.088966 8469.229492 97.064713 2139.578125 97.101181 5012.978516 99.079872 1374.002808 105.033646 1964.356445 105.069931 6223.599121 106.050079 13698.499023 106.072746 1652.300903 107.085663 6396.376953 108.088951 3650.343262 109.064713 1769.10083 109.101204 13057.799805 110.071289 158751.859375 110.104515 4334.146973 119.085648 7503.796875 120.04435 19988.148438 120.080765 14358.373047 120.088707 1749.490479 121.101212 11397.464844 122.104637 4285.055176 122.518921 1090.173706 123.080643 2349.493652 123.11673 4339.219238 124.120201 3159.463135 131.085617 3908.270264 133.101135 6960.234375 134.104874 1741.581787 135.080902 1669.498657 135.116913 9090.605469 136.1203 2199.431641 137.096222 1598.264282 137.132935 1462.65979 138.065765 1988.376709 144.080566 5297.30127 145.101166 3823.770264 146.060165 10370.057617 146.104446 3090.053955 147.116791 4821.012207 148.120132 1564.532471 149.095886 2139.277344 149.132904 3008.074463 150.136322 1730.785522 156.076828 121822.632812 159.116714 1634.449585 160.120407 1628.729126 161.096054 5614.037598 161.132324 3251.969727 162.090775 2494.758301 162.136856 1414.121216 163.11235 5053.399902 166.085907 7750.598145 173.132751 1315.634155 175.148148 2521.214844 177.128891 1143.488403 179.572571 1562.16687 186.091278 40579.59375 190.167084 1606.430908 202.086136 4059.857666 228.101776 1418.040283 233.370758 1209.302246 259.206635 3347.013184 282.1492 2062.353516 290.25412 1237.586182 305.647461 1522.51001 306.149384 1746.928711 318.253052 10943.166992 346.243744 7934.311523 346.284332 2544.616455 349.905609 1263.41333 364.158203 1758.443848 364.256989 48862.726562 364.293732 10078.84668 364.339355 2471.495117 END IONS BEGIN IONS TITLE=CCMSLIB00016340565 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C18:3 (delta mass:260.2131) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C21H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h12-17,19,23H,2-11,18H2,1H3,(H,22,24)(H,25,26) INCHIAUX=AOXOSIDDQRQYHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340565 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340565 SCANS=2160 51.023506 1920.006348 55.018238 13101.646484 55.054665 44703.21875 57.033913 58184.03125 57.070339 16568.878906 58.065552 2009.325317 59.049534 8051.651367 60.044773 332419.53125 61.048069 1966.202393 62.060375 12016.643555 65.03904 2172.837891 67.05452 146825.125 68.057961 3533.09082 69.03376 7568.479004 69.070122 87275.429688 69.20134 1457.723022 70.029053 1863.039795 70.07312 2071.956543 71.049339 24806.183594 71.085739 29650.140625 72.08091 1678.58728 73.064926 10540.84082 77.03875 2363.25 79.054329 144899.15625 79.988724 1693.901733 81.033661 6693.384766 81.069969 186213.390625 82.07325 3523.24707 83.049309 26896.988281 83.085625 33098.632812 85.028351 2323.537842 85.064789 42094.007812 85.101456 2315.963379 87.044144 2671.279297 88.039291 134803.265625 89.201729 1628.409546 91.054161 194450.59375 92.057632 2286.139893 93.069847 189356.4375 94.073318 4154.818359 95.048965 23631.220703 95.085457 152512.609375 96.088905 6646.089844 97.05851 2520.5979 97.064789 75097.15625 97.100922 14072.34375 99.044189 7505.408203 99.080322 41755.269531 100.083397 2527.368652 101.059792 26834.595703 103.054207 2187.148926 105.062653 2810.509033 105.069855 143180.375 106.049835 974525.0625 107.048515 11072.451172 107.053719 9198.824219 107.085487 130192.546875 108.08873 7278.612305 109.06472 32683.707031 109.101135 70015.648438 110.10434 2195.616943 111.043915 11405.852539 111.080452 22392.15625 111.11676 1545.560425 113.060028 2411.048828 113.096054 7451.196289 115.053947 11209.011719 115.075172 7089.385254 116.062988 2016.722168 117.069778 181129.6875 118.073357 3532.753418 119.08548 150339.59375 120.088783 3634.844971 121.064667 28293.646484 121.101074 118108.460938 122.096397 6415.160645 122.104507 3691.575684 123.08036 40189.859375 123.116768 24759.494141 125.059662 8282.923828 125.096146 7435.384277 126.022148 6077.64502 128.061737 14403.859375 129.054443 9462.999023 129.069733 135279.0625 130.073578 1847.081177 131.085434 191593.515625 132.088501 11900.87793 133.064651 18935.714844 133.101044 98702.445312 134.104736 6186.943359 135.080215 42499.125 135.116699 64240.003906 136.083893 2985.895264 136.119888 1869.883423 137.059845 8238.418945 137.096161 13065.743164 137.132401 12765.330078 139.075302 11987.958008 139.111542 7701.158691 141.069717 65619.859375 141.09111 2619.446777 142.077454 7877.251465 143.08548 140683.265625 144.089554 8730.053711 145.064697 3956.352783 145.101074 117900.890625 146.104523 6436.373047 147.080231 22694.103516 147.116714 57727.558594 148.120407 3360.02832 149.096191 51353.875 149.132629 35086.257812 150.100037 2209.916504 151.074921 2556.837158 151.111496 16462.796875 151.147812 2598.744141 153.069794 8132.80127 153.090744 2598.001953 153.127029 12651.357422 154.077805 2811.51416 155.085403 66456.796875 156.091904 2912.254639 157.065109 2120.479736 157.101212 86339.390625 158.105225 2752.802734 159.080338 19282.332031 159.116821 74250.320312 160.121048 2472.648193 161.095871 43666.316406 161.132477 45889.066406 162.136368 2756.55835 163.075439 2494.9729 163.111877 20943.517578 163.147705 21620.730469 165.070129 8846.362305 165.090698 2341.210938 165.127151 13592.727539 165.164062 3136.331055 166.077957 7206.40332 167.085358 40107.324219 167.143158 2217.006592 168.09288 7081.899414 169.101028 75307.890625 169.726456 1837.145508 170.105453 3722.784424 171.080582 7462.09668 171.116684 67754.703125 172.121506 2103.673828 173.095963 24587.542969 173.132507 40586.699219 175.111526 21328.099609 175.148026 17947.222656 177.090851 8047.057617 177.127396 19807.501953 177.163498 13011.976562 178.077469 2390.060303 179.084503 12903.671875 179.106918 6936.500977 179.142883 37112.511719 180.093262 3231.209473 181.101227 55022.734375 181.122223 9874.550781 182.106293 2810.29541 183.080887 3799.252686 183.11673 68428.617188 184.12114 8960.067383 185.09642 19462.248047 185.132309 62408.492188 187.111496 26459.326172 187.147858 24993.996094 188.150864 2040.577148 189.089966 2204.886475 189.127426 12717.051758 189.163742 9304.339844 191.106354 2505.949951 191.142822 10784.708008 193.101364 19519.804688 193.119202 2559.05957 193.158493 4112.124512 194.10817 2785.497314 195.116959 24934.09375 195.13327 2464.016357 196.123367 2008.691528 197.096359 10925.804688 197.132446 58508.667969 198.137695 3604.412109 199.111481 19914.527344 199.148041 32051.947266 201.126709 16086.105469 201.16391 9169.022461 203.142654 15551.237305 203.179321 1871.616211 205.158813 8849.341797 207.116486 16203.282227 207.134781 2635.536865 209.132736 34385.058594 211.111481 15104.885742 211.147049 13920.599609 213.127701 12698.777344 213.163986 9940.676758 215.10759 1923.055908 215.143097 9960.651367 217.159653 6134.665527 219.139038 8961.391602 221.133255 19962.210938 221.152176 2787.399414 222.138 2471.701172 223.148499 16888.375 225.128036 10747.362305 225.16391 15466.288086 227.143692 14299.040039 227.179077 2337.007324 229.122772 2486.468994 229.159088 2405.340576 231.139435 3355.260498 233.154572 3250.811768 233.226074 2783.296631 234.137909 2192.744385 235.148163 6656.816895 237.163803 10895.163086 239.142715 6644.658691 239.178894 19028.451172 241.158905 8551.599609 243.173904 2855.01416 243.2108 23061.056641 251.200775 4074.320557 253.194931 7198.182129 255.173386 2456.806641 257.191071 2063.439209 259.169891 10110.78125 261.221313 61420.980469 263.179565 9790.821289 271.171295 2356.5625 273.184113 2564.993652 281.188843 11819.817383 293.211029 4154.895508 299.200867 6840.30127 301.25177 4032.171387 302.253754 2339.191406 303.267029 8229.257812 311.237915 7138.660156 313.215332 3973.210205 319.260864 2010.132935 329.246979 44251.128906 330.249939 25550.941406 331.227234 4817.093262 331.263489 20369.160156 347.258118 39199.84375 348.256195 18569.662109 349.273804 49043.355469 365.214478 2699.573975 365.2677 33933.691406 366.268066 35025.558594 END IONS BEGIN IONS TITLE=CCMSLIB00016340566 PEPMASS=366.275 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C14:0 (delta mass:210.1986) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C20H35N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(24)23-18(20(25)26)14-17-15-21-16-22-17/h15-16,18H,2-14H2,1H3,(H,21,22)(H,23,24)(H,25,26) INCHIAUX=OFYZXDHFDCJNGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340566 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340566 SCANS=2161 55.054859 10225.69043 57.070435 52088.925781 57.135864 4942.853516 60.044827 17018.578125 63.131096 5094.430664 67.054588 34837.140625 68.049881 6121.242188 69.070335 22391.646484 70.065498 9174.353516 71.085815 40912.460938 71.87648 4734.925293 72.080856 5277.633789 73.926277 5397.032227 75.366081 4061.523682 76.039413 6447.312988 78.897705 4787.644531 79.054604 13248.429688 81.044846 6443.347656 81.070023 52148.296875 81.771812 12003.733398 82.052826 7497.452637 82.073364 10817.219727 83.060455 97566.6875 83.085571 19046.185547 85.101349 28251.246094 85.56472 5116.551758 89.652794 5078.887695 91.054115 6610.883301 93.044724 69247.640625 93.069954 19207.693359 94.073624 7069.765625 95.060349 250982.640625 95.085541 57954.335938 96.088837 12646.398438 97.06485 6833.091797 97.101379 6148.030762 105.069878 9431.900391 106.049828 55106.914062 107.08548 18620.375 108.088531 6349.970703 109.101227 31432.716797 110.071259 6921159.0 111.055176 9492.026367 112.086967 36029.035156 121.101074 23984.830078 122.104813 15043.046875 123.116501 13119.177734 135.116837 22877.371094 138.066284 38703.792969 139.050858 8762.592773 147.117111 6427.160645 149.131927 14089.253906 156.076782 4982608.0 161.132477 12586.963867 162.136047 8793.954102 167.177887 5803.337402 238.347885 9864.986328 261.223389 6739.710938 290.033722 6230.625488 304.273895 24218.699219 310.115692 15965.615234 315.003418 5837.506348 320.269592 301606.71875 330.287689 7033.629395 348.263184 120985.804688 348.294647 8451.768555 366.274658 1426357.75 END IONS BEGIN IONS TITLE=CCMSLIB00016340568 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:2 (delta mass:234.1983) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h14-17,19-20H,4-13,18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=LGQWXUGFVNRCCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340568 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340568 SCANS=2163 50.138664 1041.702393 51.973694 1101.518066 53.635017 1234.383667 55.018204 1769.365723 55.054653 17082.181641 56.97871 1321.402466 57.034016 8843.467773 57.070339 41049.214844 57.091206 1244.117676 57.310318 1285.014771 59.049629 7170.884277 67.054573 112768.398438 68.058044 2642.574951 69.033669 1438.619873 69.070206 44747.210938 71.003166 1462.092651 71.085869 12867.727539 72.081123 2635.243652 74.096687 2195.703613 79.054367 33029.445312 81.07003 156856.125 82.073425 1831.630493 83.010696 1586.258179 83.04937 2229.368896 83.085602 20785.210938 84.080711 2031.158447 85.064919 6721.876465 85.101227 8329.457031 86.096519 1777338.125 87.044182 2919.279541 87.099762 41634.773438 88.112122 7726.616211 89.059769 6986.462891 91.054176 26418.128906 93.069901 47649.414062 94.073563 1758.015747 95.049149 2291.923584 95.085548 180553.40625 96.088936 6151.801758 97.064781 24621.128906 97.101028 15184.951172 98.060257 2107.875488 98.731918 1531.111938 99.080467 10294.223633 105.069832 18263.3125 107.08548 45948.632812 108.088715 5559.277832 109.101227 87152.804688 111.08033 9999.070312 111.116898 3282.579346 113.095772 12892.869141 119.085556 46022.25 121.101151 57191.308594 121.347458 1437.508057 122.104454 6608.570801 123.080383 3204.094238 123.116783 39006.789062 125.096031 3069.801025 127.111732 19739.527344 131.085938 1720.599121 132.101913 1347079.0 133.086288 2962.949707 133.102249 39380.769531 134.282074 1600.163086 135.116776 50225.460938 136.120377 3004.509277 137.096268 6047.413574 137.132324 18526.302734 139.111511 3574.981201 141.127609 3164.835693 145.10141 1717.80896 147.116806 31281.160156 149.132828 16882.533203 151.111465 1653.894287 151.148132 24653.306641 153.127441 2527.053223 154.122131 3053.810547 159.117172 2327.955811 161.132553 44314.789062 162.136047 1871.736938 163.096512 3720.632812 163.148148 10719.743164 164.152023 2304.167236 171.137039 2284.578857 173.131271 2090.075684 175.14798 16072.728516 182.154587 2122.327393 189.164017 6847.757812 191.179138 2472.826172 195.123062 2835.113037 199.169174 3644.213623 209.101974 3333.875488 217.195358 76066.90625 218.19838 6385.174316 227.923477 3436.525391 229.07547 1732.055664 233.19101 2310.5896 235.205826 29946.800781 264.23172 10115.3125 265.140411 2923.538086 282.242035 2511.424805 289.711945 1444.473022 303.267639 1870.02124 305.171539 3440.199951 306.174988 11102.324219 307.187317 5578.245605 307.222015 2701.995117 320.294586 102277.445312 321.297577 13739.106445 325.168396 3749.543945 331.262573 2607.796143 348.254181 2181.07373 348.290649 6897.069336 365.192657 3292.063965 365.267303 7073.250977 365.318848 1688.717529 366.198212 12703.268555 366.300903 51210.15625 367.205994 13260.107422 367.246857 8870.878906 367.298309 3291.431152 END IONS BEGIN IONS TITLE=CCMSLIB00016340569 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glycine-C20:2 (delta mass:290.261) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC=CC(=O)NCC(=O)O INCHI=InChI=1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h16-19H,2-15,20H2,1H3,(H,23,24)(H,25,26) INCHIAUX=AQZFGHNRGXNCEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340569 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340569 SCANS=2164 55.055054 7439.409668 57.070751 10309.910156 62.183994 1416.387451 67.055069 28176.714844 67.099556 7332.226562 67.101585 7016.180176 69.070686 25904.001953 69.421364 1398.753174 71.08638 10482.179688 76.040047 288744.15625 77.641861 1366.750122 79.054916 8654.738281 80.94857 13453.616211 81.070564 65223.492188 81.857994 1400.949951 82.945549 1707.136108 83.08625 28560.339844 85.065353 1712.246338 85.101913 7091.52002 91.054749 5060.89209 93.070526 12278.895508 95.086082 75994.945312 96.922417 2103.664062 97.065353 12738.676758 97.101776 24874.511719 101.060226 2023.224365 105.007965 1448.437378 105.070351 8145.700195 107.085861 15083.686523 109.101616 49131.660156 110.280266 1383.665527 111.081017 6929.566406 111.117325 9650.250977 112.07589 1822.469727 119.085991 12509.244141 121.101494 32565.046875 123.117134 23922.552734 125.132172 2333.070312 133.101364 20995.818359 135.11702 25491.75 137.096252 1677.787598 137.132706 13699.889648 141.12767 1854.078003 147.116882 14502.952148 149.132919 8809.026367 151.112152 1937.390137 151.148392 3516.701904 151.232697 1483.188354 158.081696 1530.098877 161.13266 26514.361328 163.148392 3453.048828 165.164276 2997.434814 172.207977 1210.395386 174.829361 1354.990845 174.922516 1351.559204 175.148239 17205.376953 177.164047 8363.922852 179.17981 2521.919678 189.164429 3258.531982 191.179565 14640.601562 193.195343 1621.020386 195.576431 1409.57666 203.179611 1719.110107 205.195648 1992.951416 207.211304 3092.487793 214.021729 1330.956665 218.826859 1489.029419 273.257721 36585.765625 291.268555 25673.074219 313.481812 1650.678833 320.294586 11031.948242 322.240448 1433.570923 366.108765 22514.035156 366.301117 7420.148926 END IONS BEGIN IONS TITLE=CCMSLIB00016340571 PEPMASS=368.279 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C18:2 (delta mass:262.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C21H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h14-17,19,23H,2-13,18H2,1H3,(H,22,24)(H,25,26) INCHIAUX=VEAWIZYOYPGTAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340571 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340571 SCANS=2166 55.054886 54603.644531 56.525402 18599.4375 57.070595 31353.761719 57.269119 18854.507812 60.045067 1986605.25 60.853058 18537.910156 67.054871 314615.3125 69.070541 96074.648438 69.753052 19916.396484 71.086052 28437.082031 71.151093 19200.707031 79.05484 62381.261719 81.070457 508022.5 83.08606 129157.421875 85.101555 27153.908203 88.039841 802665.9375 89.932709 21361.949219 91.054512 33564.179688 91.587914 19885.167969 93.07045 96251.296875 94.394051 20706.271484 94.856003 21484.765625 95.085991 491871.34375 97.065277 48335.113281 97.101608 82456.046875 99.080971 25672.333984 99.255188 19326.117188 99.961716 18009.027344 105.070488 26815.849609 106.050247 7439045.5 107.085907 112888.28125 109.10154 286904.21875 111.080727 22005.134766 113.096001 21995.449219 119.085777 76419.976562 121.101173 99915.265625 123.117012 180040.296875 133.101227 135104.96875 135.116852 121415.78125 137.132629 68158.125 141.12735 25482.310547 145.176682 24024.462891 145.273727 24453.708984 147.116776 108371.15625 149.132584 124020.226562 149.934921 19360.083984 151.148193 46475.84375 155.143234 23256.109375 161.132126 104823.390625 163.148117 90315.515625 165.163757 42545.695312 175.148392 69254.960938 179.179504 39614.464844 183.95195 20127.476562 189.16452 29774.263672 192.766891 19473.359375 193.520462 21320.552734 194.841461 22567.322266 245.226456 275774.875 263.236694 323280.78125 303.535797 21243.744141 305.273468 21016.84375 322.27301 97887.976562 350.268829 280593.15625 368.279785 408041.5 END IONS BEGIN IONS TITLE=CCMSLIB00016340572 PEPMASS=368.279 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C18:2 (delta mass:262.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C21H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h14-17,19,23H,2-13,18H2,1H3,(H,22,24)(H,25,26) INCHIAUX=VEAWIZYOYPGTAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340572 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340572 SCANS=2167 74.252579 0.0 74.253189 0.0 74.253792 0.0 79.049332 0.0 79.049995 0.0 79.050659 0.0 79.051331 0.0 79.054665 63875.824219 79.059311 0.0 79.059975 0.0 79.060638 0.0 80.424316 0.0 80.424995 0.0 80.425682 0.0 80.428421 4805.603516 80.431152 0.0 80.431831 0.0 80.432518 0.0 81.061577 0.0 81.062271 0.0 81.062958 0.0 81.063652 0.0 81.065727 19583.183594 81.069954 369911.125 81.076797 0.0 81.077492 0.0 81.078186 0.0 82.06842 0.0 82.06913 0.0 82.069832 0.0 82.074066 19748.164062 82.077583 0.0 82.078285 0.0 82.078995 0.0 83.045311 0.0 83.046028 0.0 83.046745 0.0 83.049622 8234.210938 83.05172 0.0 83.052437 0.0 83.053154 0.0 83.080444 0.0 83.081161 0.0 83.081879 0.0 83.085472 66087.484375 83.090546 0.0 83.091263 0.0 83.09198 0.0 83.092697 0.0 84.085075 0.0 84.085808 0.0 84.08654 0.0 84.089462 7268.783203 84.093109 0.0 84.093842 0.0 84.094574 0.0 85.060341 0.0 85.061081 0.0 85.061829 0.0 85.065544 10656.894531 85.069267 0.0 85.070015 0.0 85.070755 0.0 85.096809 0.0 85.097557 0.0 85.098305 0.0 85.102028 11876.311523 85.105713 0.0 85.106461 0.0 85.107208 0.0 88.026657 0.0 88.027435 0.0 88.028221 0.0 88.029007 0.0 88.029785 0.0 88.030571 0.0 88.031357 0.0 88.032135 0.0 88.034492 33030.8125 88.039268 629176.9375 88.047798 0.0 88.048584 0.0 88.049362 0.0 89.038017 0.0 89.038818 0.0 89.039612 0.0 89.043602 6926.601562 89.045914 0.0 89.046707 0.0 89.047508 0.0 91.04776 0.0 91.048584 0.0 91.049408 0.0 91.050232 0.0 91.054359 66167.226562 91.060143 0.0 91.060966 0.0 91.06179 0.0 91.062614 0.0 91.922607 0.0 91.923439 0.0 91.924278 0.0 91.92511 0.0 91.925949 0.0 91.926781 0.0 91.92762 0.0 91.928459 0.0 91.929169 0.0 91.929291 0.0 91.93 0.0 91.93084 0.0 91.931679 0.0 93.06324 0.0 93.064095 0.0 93.064941 0.0 93.065796 0.0 93.070053 90214.890625 93.076141 0.0 93.076988 0.0 93.077843 0.0 93.078697 0.0 95.043694 0.0 95.044571 0.0 95.045448 0.0 95.049843 8239.367188 95.053291 0.0 95.054169 0.0 95.055054 0.0 95.078789 0.0 95.079674 0.0 95.080551 0.0 95.081429 0.0 95.085823 316494.15625 95.092941 0.0 95.093819 0.0 95.094696 0.0 95.095573 0.0 96.08223 0.0 96.083122 0.0 96.084015 0.0 96.084908 0.0 96.089378 33591.820312 96.093849 0.0 96.094742 0.0 96.095634 0.0 96.096527 0.0 97.058907 0.0 97.059814 0.0 97.060722 0.0 97.06163 0.0 97.066162 26628.478516 97.069687 0.0 97.070595 0.0 97.071503 0.0 97.094185 0.0 97.095093 0.0 97.096001 0.0 97.096909 0.0 97.101448 41743.890625 97.106071 0.0 97.106979 0.0 97.107887 0.0 97.108795 0.0 99.074272 0.0 99.075211 0.0 99.076149 0.0 99.07708 0.0 99.081757 24482.033203 99.085304 0.0 99.086243 0.0 99.087181 0.0 105.061951 0.0 105.062973 0.0 105.063995 0.0 105.065018 0.0 105.070129 43215.234375 105.075378 0.0 105.076401 0.0 105.077423 0.0 105.078445 0.0 106.024765 0.0 106.025803 0.0 106.02684 0.0 106.02787 0.0 106.028908 0.0 106.029945 0.0 106.030975 0.0 106.032013 0.0 106.033051 0.0 106.034088 0.0 106.035118 0.0 106.036156 0.0 106.037193 0.0 106.038246 0.0 106.039284 0.0 106.040314 0.0 106.043411 270167.21875 106.049728 4770486.0 106.058945 75108.820312 106.060188 0.0 106.062042 0.0 106.06308 0.0 106.064117 0.0 106.065155 0.0 107.039566 0.0 107.040619 0.0 107.041672 0.0 107.046921 20366.775391 107.054276 166880.734375 107.06147 0.0 107.062523 0.0 107.063576 0.0 107.077232 0.0 107.078285 0.0 107.079338 0.0 107.080391 0.0 107.08564 91540.054688 107.093155 0.0 107.0942 0.0 107.095253 0.0 107.096306 0.0 108.047699 0.0 108.048767 0.0 108.049835 0.0 108.050896 0.0 108.055161 21313.550781 108.059418 0.0 108.060486 0.0 108.061546 0.0 109.092857 0.0 109.093941 0.0 109.095024 0.0 109.0961 0.0 109.101509 167274.5 109.110184 0.0 109.111259 0.0 109.112343 0.0 109.113426 0.0 110.097366 0.0 110.098457 0.0 110.099556 0.0 110.105034 11422.777344 110.110504 0.0 110.111603 0.0 110.112701 0.0 111.073563 0.0 111.074677 0.0 111.075783 0.0 111.076897 0.0 111.081337 20738.746094 111.086891 0.0 111.087997 0.0 111.089111 0.0 111.110214 0.0 111.111328 0.0 111.112434 0.0 111.117996 11125.378906 111.123535 0.0 111.124641 0.0 111.125755 0.0 113.053917 0.0 113.055061 0.0 113.056198 0.0 113.06076 6732.197754 113.06646 0.0 113.067604 0.0 113.068741 0.0 113.089272 0.0 113.090416 0.0 113.091553 0.0 113.09726 7798.283691 113.100418 0.0 113.101562 0.0 113.102699 0.0 119.076454 0.0 119.07769 0.0 119.078918 0.0 119.085083 56874.621094 119.092583 0.0 119.093819 0.0 119.095055 0.0 121.091103 0.0 121.092361 0.0 121.093628 0.0 121.094894 0.0 121.101212 97736.414062 121.110146 0.0 121.111412 0.0 121.112671 0.0 121.113937 0.0 122.097183 0.0 122.098465 0.0 122.099739 0.0 122.10614 7544.314453 122.111252 0.0 122.112534 0.0 122.113815 0.0 123.073013 0.0 123.07431 0.0 123.075607 0.0 123.082085 7127.420898 123.085732 0.0 123.087029 0.0 123.088326 0.0 123.106461 0.0 123.107758 0.0 123.109055 0.0 123.110352 0.0 123.116829 93720.953125 123.12619 0.0 123.12748 0.0 123.128777 0.0 123.130074 0.0 124.080322 0.0 124.081627 0.0 124.082939 0.0 124.088188 7135.553223 124.093422 0.0 124.094734 0.0 124.096046 0.0 125.088028 0.0 125.089355 0.0 125.090683 0.0 125.098648 16840.412109 125.10807 101491.023438 125.119881 0.0 125.121208 0.0 125.122536 0.0 126.102699 0.0 126.104042 0.0 126.105385 0.0 126.112099 9805.556641 126.118813 0.0 126.120155 0.0 126.121498 0.0 127.103928 0.0 127.105293 0.0 127.106651 0.0 127.112083 6815.526855 127.118912 0.0 127.12027 0.0 127.121628 0.0 133.057556 0.0 133.059006 0.0 133.060471 0.0 133.066284 5340.285156 133.070465 0.0 133.07193 0.0 133.07338 0.0 133.089401 0.0 133.090866 0.0 133.092316 0.0 133.093781 0.0 133.101059 85247.882812 133.111435 0.0 133.112885 0.0 133.114349 0.0 133.115799 0.0 134.095779 0.0 134.09726 0.0 134.098724 0.0 134.104614 7861.034668 134.110474 0.0 134.111954 0.0 134.113419 0.0 135.105957 0.0 135.107452 0.0 135.108948 0.0 135.110428 0.0 135.116394 60739.921875 135.126892 0.0 135.128387 0.0 135.129868 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151.138763 0.0 151.140533 0.0 151.149353 10070.851562 151.158234 0.0 151.160004 0.0 151.161758 0.0 158.325989 0.0 158.327866 0.0 158.329758 0.0 158.337326 5101.912598 158.344864 0.0 158.346756 0.0 158.348648 0.0 161.084503 0.0 161.086441 0.0 161.088379 0.0 161.098068 8130.979004 161.103775 0.0 161.105713 0.0 161.107651 0.0 161.117355 0.0 161.119293 0.0 161.121231 0.0 161.123184 0.0 161.132874 80792.453125 161.146576 0.0 161.148514 0.0 161.150452 0.0 161.15239 0.0 162.125076 0.0 162.127029 0.0 162.128983 0.0 162.136826 6914.032715 162.144653 0.0 162.146606 0.0 162.148575 0.0 163.13623 0.0 163.138199 0.0 163.140182 0.0 163.150055 49021.441406 163.161957 0.0 163.16394 0.0 163.165909 0.0 165.150925 0.0 165.152939 0.0 165.154953 0.0 165.167023 22901.447266 165.174652 0.0 165.176666 0.0 165.17868 0.0 171.096283 0.0 171.098404 0.0 171.100525 0.0 171.102661 0.0 171.113266 178701.46875 171.130554 0.0 171.132675 0.0 171.134796 0.0 171.136932 0.0 172.09227 0.0 172.094421 0.0 172.096558 0.0 172.105118 5704.904785 172.117981 30303.310547 172.128525 0.0 172.130676 0.0 172.132812 0.0 175.131958 0.0 175.134155 0.0 175.136353 0.0 175.13855 0.0 175.147339 52344.371094 175.162872 0.0 175.16507 0.0 175.167267 0.0 175.169464 0.0 175.652069 0.0 175.654266 0.0 175.656479 0.0 175.665314 5047.445801 175.674149 0.0 175.676346 0.0 175.678558 0.0 176.13887 0.0 176.141083 0.0 176.143311 0.0 176.152176 6444.0 176.161041 0.0 176.163254 0.0 176.165482 0.0 177.149887 0.0 177.152115 0.0 177.154358 0.0 177.165543 11516.631836 177.176712 0.0 177.178955 0.0 177.181183 0.0 179.129959 0.0 179.132233 0.0 179.134506 0.0 179.145874 7065.867188 179.154968 0.0 179.157242 0.0 179.159515 0.0 179.166336 0.0 179.168625 0.0 179.170898 0.0 179.182266 8681.248047 179.191391 0.0 179.193665 0.0 179.195938 0.0 187.13414 0.0 187.136566 0.0 187.138992 0.0 187.151138 7270.740723 187.160843 0.0 187.163269 0.0 187.165695 0.0 189.148651 0.0 189.151123 0.0 189.153595 0.0 189.165924 20728.746094 189.178314 0.0 189.180786 0.0 189.183243 0.0 192.790695 0.0 192.793228 0.0 192.795761 0.0 192.805923 6025.816406 192.816071 0.0 192.818604 0.0 192.821152 0.0 197.065247 0.0 197.067871 0.0 197.070496 0.0 197.083618 11585.259766 197.096893 0.0 197.099518 0.0 197.102142 0.0 203.165253 0.0 203.167999 0.0 203.170746 0.0 203.181732 8731.37207 203.192184 0.0 203.194931 0.0 203.197678 0.0 222.089981 0.0 222.093124 0.0 222.096268 0.0 222.099396 0.0 222.111954 39446.257812 222.131012 0.0 222.134155 0.0 222.137299 0.0 222.140442 0.0 237.139343 0.0 237.142807 0.0 237.146271 0.0 237.163589 10313.771484 237.180908 0.0 237.184372 0.0 237.187836 0.0 239.038467 0.0 239.041962 0.0 239.045471 0.0 239.059494 5416.711914 239.069534 0.0 239.073044 0.0 239.076553 0.0 240.09668 0.0 240.100204 0.0 240.103745 0.0 240.107269 0.0 240.121384 59438.53125 240.146194 0.0 240.149734 0.0 240.153259 0.0 245.198334 0.0 245.201981 0.0 245.205627 0.0 245.209259 0.0 245.227478 109576.59375 245.256775 0.0 245.260422 0.0 245.264069 0.0 245.2677 0.0 246.206757 0.0 246.210434 0.0 246.214096 0.0 246.217758 0.0 246.232422 30327.337891 246.247772 0.0 246.25145 0.0 246.255112 0.0 255.143051 0.0 255.146912 0.0 255.150772 0.0 255.170105 36585.703125 255.196259 0.0 255.200119 0.0 255.203979 0.0 256.150177 0.0 256.154083 0.0 256.157959 0.0 256.177399 9888.348633 256.196838 0.0 256.200745 0.0 256.20462 0.0 257.078186 0.0 257.082092 0.0 257.085999 0.0 257.10556 7420.937988 257.116821 0.0 257.120728 0.0 257.124634 0.0 263.206329 0.0 263.210388 0.0 263.214447 0.0 263.218475 0.0 263.23468 81605.8125 263.263306 0.0 263.267365 0.0 263.271393 0.0 263.275452 0.0 264.213959 0.0 264.218048 0.0 264.222107 0.0 264.226196 0.0 264.246552 25923.949219 264.263245 0.0 264.267334 0.0 264.271393 0.0 283.207031 0.0 283.211548 0.0 283.216095 0.0 283.238678 47926.316406 283.269379 0.0 283.273926 0.0 283.278442 0.0 284.212372 0.0 284.216919 0.0 284.221466 0.0 284.244171 11187.413086 284.266907 0.0 284.271454 0.0 284.276001 0.0 289.152435 0.0 289.157104 0.0 289.161774 0.0 289.185089 22920.707031 289.208313 0.0 289.212982 0.0 289.217621 0.0 304.231476 0.0 304.236511 0.0 304.241547 0.0 304.266724 10229.349609 304.286774 0.0 304.291809 0.0 304.296844 0.0 322.232513 0.0 322.238007 0.0 322.2435 0.0 322.248993 0.0 322.276428 33706.6875 322.303955 0.0 322.309418 0.0 322.314911 0.0 322.320404 0.0 323.250031 0.0 323.255554 0.0 323.261078 0.0 323.283112 6944.780762 323.298828 0.0 323.304352 0.0 323.309875 0.0 350.219452 0.0 350.225677 0.0 350.231873 0.0 350.238098 0.0 350.269196 101270.3125 350.313324 0.0 350.31955 0.0 350.325775 0.0 350.332001 0.0 351.22934 0.0 351.235596 0.0 351.241852 0.0 351.273071 23720.830078 351.310547 0.0 351.316803 0.0 351.323029 0.0 367.167633 0.0 367.174316 0.0 367.181 0.0 367.187653 0.0 367.214355 21025.951172 367.247742 0.0 367.254425 0.0 367.261078 0.0 367.267761 0.0 367.301147 24844.574219 367.334534 0.0 367.341217 0.0 367.3479 0.0 368.170715 0.0 368.177399 0.0 368.184113 0.0 368.217621 10396.244141 368.251129 0.0 368.257843 0.0 368.291351 66689.398438 368.338287 0.0 368.345001 0.0 368.351685 0.0 368.385223 0.0 368.391937 0.0 368.398651 0.0 368.43219 12219.446289 368.465729 0.0 368.472443 0.0 368.479126 0.0 369.238464 0.0 369.245178 0.0 369.251923 0.0 369.292297 23409.986328 369.325958 0.0 369.332703 0.0 369.339417 0.0 398.979675 0.0 398.987213 0.0 398.994781 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340573 PEPMASS=368.28 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C18:2 (delta mass:262.2304) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C21H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h14-17,19,23H,2-13,18H2,1H3,(H,22,24)(H,25,26) INCHIAUX=VEAWIZYOYPGTAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340573 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340573 SCANS=2168 60.044868 18600.898438 67.054588 2680.158936 72.298973 2168.620117 75.207397 2213.126465 78.790512 2208.074707 81.070236 5271.748047 88.0392 5014.883789 93.297005 2306.645996 95.085571 6336.408203 106.044212 2145.931152 106.04998 76297.273438 106.057228 4002.27832 121.101593 2443.158691 202.667084 2167.209717 204.319366 2156.351562 234.397858 2500.762695 287.38089 2687.340088 368.424774 4003.227783 388.139709 2369.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016340574 PEPMASS=368.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:1 (delta mass:236.2137) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h16-17,19-20H,4-15,18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=KAMOUASMMLIVAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340574 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340574 SCANS=2169 79.054749 126606.953125 81.070465 457755.0625 82.073601 19079.648438 83.086105 438031.875 84.045197 8842.976562 84.089523 13043.074219 85.065628 19090.892578 85.101837 44133.835938 86.060585 1209352.875 86.096924 14859098.0 87.044472 93256.65625 87.063835 52201.476562 87.094345 58469.933594 87.100166 999652.25 88.112785 64926.675781 90.05555 107013.726562 91.054619 17741.837891 93.070282 222287.875 94.074081 14186.321289 95.04969 12420.525391 95.085953 449025.0625 96.089447 36709.882812 97.065392 70995.671875 97.101662 286802.21875 98.104942 13179.307617 99.081062 12219.105469 100.076279 11779.267578 104.070953 601248.25 105.075226 11715.869141 106.050079 98370.015625 107.085815 192669.1875 108.088997 12001.859375 109.10141 203145.359375 111.08078 56367.027344 111.117233 71011.585938 113.095726 18963.023438 114.091873 17304.09375 119.086258 9607.873047 121.101303 443215.40625 122.104851 45033.453125 123.116974 132697.015625 125.096016 18993.390625 132.101913 10983537.0 133.105453 812340.8125 134.10643 45874.476562 135.11673 366269.65625 136.120331 19916.695312 137.132797 97302.976562 139.11171 40728.609375 142.15918 15453.59668 147.116745 22014.623047 149.132355 129156.710938 150.135696 15246.766602 151.111649 17249.623047 151.147995 13052.537109 153.127655 13341.808594 159.116699 14120.75293 163.148148 66406.578125 177.163727 15858.395508 219.210968 127861.984375 219.231918 13900.28125 220.213654 19031.447266 227.922287 39866.082031 237.221191 149752.53125 238.224472 17914.548828 257.640381 13831.928711 265.252869 41802.136719 277.215271 36982.777344 294.278839 11134.735352 305.862213 9516.25 322.310028 345059.75 323.31427 88362.539062 324.322113 19671.972656 350.305237 204279.453125 351.306793 57757.28125 352.357056 61968.316406 368.315247 533674.625 368.423737 12882.615234 369.260468 254893.578125 369.317596 170598.4375 370.263977 55927.984375 370.320618 14967.847656 370.367493 13471.894531 END IONS BEGIN IONS TITLE=CCMSLIB00016340575 PEPMASS=368.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:1 (delta mass:236.214) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h16-17,19-20H,4-15,18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=KAMOUASMMLIVAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340575 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340575 SCANS=2170 55.055 5347.689453 57.070343 7569.979492 58.065971 4868.518555 59.061249 7360.109863 60.081608 1360.734741 67.054703 8747.174805 69.034035 1143.503174 69.07019 19685.119141 70.065903 1786.537231 71.085907 16712.521484 72.081566 4971.178223 76.052696 1197.488159 77.059814 1024.883057 79.055031 2149.270264 81.069992 18264.316406 82.073967 1039.360962 83.085678 14931.282227 84.089165 1292.158691 85.07634 1242.617676 85.101685 1341.685669 86.060127 62924.089844 86.089249 7247.365723 86.096504 230308.546875 87.044807 2648.076416 87.063904 1145.429565 87.094894 1714.056885 87.099693 13306.775391 88.112122 60022.210938 90.055687 5768.100586 93.069916 9190.44043 95.085587 21037.294922 96.089401 1051.201904 97.065796 2183.776611 97.101227 11349.476562 99.081192 1729.512085 100.076447 1784.303223 104.064285 2085.780762 104.070595 36437.484375 106.300941 1068.966064 107.085602 7756.96875 109.101509 11267.726562 109.669952 1130.303589 111.08149 1161.12561 111.118126 4670.890625 112.076904 1278.721313 114.092438 5006.036621 118.087456 1710.313843 118.39299 1077.814575 119.086807 3885.399414 121.101379 11786.399414 122.105591 1103.018799 123.117264 8204.71582 128.3125 1123.407471 131.118912 1742.627319 132.102158 169090.953125 132.84433 1120.760376 133.10585 13058.073242 134.108353 1189.662354 135.118591 5721.181641 137.124771 1219.927368 137.134323 5913.037598 139.112885 1660.615479 141.12883 1272.158081 147.118652 2458.843262 149.134369 5904.310547 151.149567 1405.717407 159.118576 1294.119019 161.134506 4090.010254 163.15004 3915.753906 170.156326 1257.590698 175.149643 2645.056396 176.423965 1106.236694 189.165558 1897.523193 201.16893 1461.086914 219.213181 2161.739746 237.223862 2065.631592 254.254593 1135.09375 261.147614 1351.865234 265.25528 1370.513916 268.229523 1521.623047 305.145874 2148.185791 322.316315 6540.813965 323.155334 1541.662354 327.303101 1504.613403 331.32309 1164.939941 333.210297 1244.711792 338.309296 1673.20874 350.311127 15294.638672 350.336548 3327.821289 351.311432 3704.333496 352.357635 31176.65625 367.334778 1782.828735 368.321716 12411.476562 368.357269 5844.778809 368.424408 29130.041016 369.267151 5823.675781 369.320892 4339.740234 369.361908 1898.842407 369.426819 8683.06543 370.283112 10260.268555 370.367737 13421.694336 393.060455 1295.144043 END IONS BEGIN IONS TITLE=CCMSLIB00016340576 PEPMASS=368.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C19:1 (delta mass:278.2609) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C22H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20(2)22(25)26/h18-20H,3-17H2,1-2H3,(H,23,24)(H,25,26)/t20-/m0/s1 INCHIAUX=MFYSKXXUNGZEQY-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340576 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340576 SCANS=2171 55.054558 112412.671875 57.033806 9428.774414 57.070122 88440.835938 57.151947 7466.932129 60.044804 13223.919922 60.445408 8422.326172 67.054283 94827.46875 69.069977 196857.859375 69.324013 11658.821289 69.327271 11662.15625 70.065201 1351101.0 71.049171 10419.889648 71.085487 51756.054688 79.054123 31342.140625 81.069923 144558.046875 83.085533 151020.265625 85.064873 11780.000977 85.101234 13456.400391 90.055099 2818290.75 93.070084 42602.304688 95.085587 167139.765625 95.091209 11217.605469 97.064919 16472.097656 97.101364 102522.796875 100.111755 11022.5625 107.085495 24308.966797 109.101196 80397.132812 111.08062 11069.765625 111.1166 44338.445312 116.070724 9982.43457 121.10125 68325.851562 123.116699 40299.601562 131.742188 9125.34082 135.116837 58118.28125 137.132401 18542.060547 144.102112 724164.5625 149.132874 27602.324219 151.148346 13028.914062 163.14801 12757.658203 261.257019 26630.978516 269.894836 8290.723633 279.268372 45577.332031 280.264587 15582.239258 294.27948 36719.796875 308.29541 58412.421875 315.688721 7606.623047 326.306244 47625.015625 350.307098 16076.401367 368.317871 112772.914062 368.423126 17391.798828 END IONS BEGIN IONS TITLE=CCMSLIB00016340577 PEPMASS=368.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:1 (delta mass:236.2144) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h16-17,19-20H,4-15,18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=KAMOUASMMLIVAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340577 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340577 SCANS=2172 52.171509 1016.432007 55.054852 3375.947021 57.07048 3091.421143 58.065674 8665.503906 67.054703 7211.398926 69.033958 5258.400879 69.070335 11701.196289 71.08596 2213.882812 74.035263 1173.930664 78.756264 1362.175415 81.070168 11658.701172 83.085747 11213.929688 85.101601 2251.32959 86.060249 141703.109375 86.096626 115534.3125 93.070061 4139.280762 95.085609 11537.22168 97.002274 1252.454834 97.101334 7628.682129 104.070709 130751.617188 105.488297 1189.444946 107.085648 3056.501709 109.101341 5388.569824 110.532677 1156.81958 111.079971 1230.696289 111.116692 2709.649658 121.101479 10044.168945 123.116905 3408.490967 125.09684 1729.574097 127.519913 1186.66333 132.102066 82337.71875 135.117111 10963.673828 149.132492 2319.420898 163.148285 1550.096191 191.115341 1342.260498 215.70607 1443.954712 247.242584 2850.232178 265.253723 7236.153809 294.279877 10019.842773 322.311951 6969.61377 333.27832 2413.302002 350.305847 71971.734375 368.317108 15315.34082 END IONS BEGIN IONS TITLE=CCMSLIB00016340579 PEPMASS=368.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:1 (delta mass:236.2147) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h16-17,19-20H,4-15,18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=KAMOUASMMLIVAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340579 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340579 SCANS=2174 55.018421 1301.465942 55.05476 17050.027344 57.034161 1468.372925 57.0704 21767.714844 58.073837 1624.401611 59.049728 2006.237305 62.215721 1005.521606 64.122612 1067.42041 67.054634 24233.779297 69.033951 1822.104248 69.070244 49568.347656 70.06559 1993.692261 70.073776 2145.94165 71.04966 5354.244629 71.085876 43230.421875 72.081169 6368.683594 72.089249 3096.848877 73.064957 1634.885498 79.054565 8897.610352 80.948273 2534.644531 81.070129 54638.382812 81.074829 2390.6875 82.073555 2739.960449 83.0494 2439.266357 83.085747 28943.591797 85.065125 8699.701172 85.101341 6422.536621 86.096596 259606.109375 87.099854 3002.515869 91.05439 8486.824219 93.070068 23301.355469 95.049088 5107.625488 95.085648 60520.878906 96.088936 3093.729004 97.065193 10829.866211 97.101471 22215.755859 97.90522 1394.451904 98.068466 1427.211548 99.080544 36101.808594 99.161507 1155.981812 100.075882 3378.184814 100.083954 2202.47168 101.060028 1608.944458 105.070023 16701.935547 107.085716 22810.025391 108.089134 1448.236084 109.06498 20327.421875 109.101349 36032.386719 110.068275 1459.021729 110.104492 2750.279297 110.926491 1610.76062 111.044525 1948.31958 111.08049 6976.384766 111.117126 5898.529297 112.075516 9469.085938 113.059753 1432.491333 113.096458 2572.075684 114.091339 1498.676147 114.238213 1424.069092 116.071167 2335.012451 116.263344 1236.259521 116.455772 1489.441162 117.069473 2267.744873 118.086403 7317.239746 119.08564 23541.949219 120.088791 1430.037109 121.065376 9473.314453 121.101349 25122.263672 122.105103 1320.061523 123.080383 5810.628418 123.116936 22639.912109 124.120346 1710.102905 125.059464 1475.405273 125.095993 5089.836914 130.065567 6438.467285 130.086838 6945.9375 131.086136 8087.128418 132.102112 173520.78125 133.065735 1544.029785 133.100815 19607.923828 133.297928 1336.009644 134.104248 2241.132812 135.080368 9831.762695 135.11705 25844.433594 136.119965 2453.574707 137.096146 7810.253906 137.132767 11072.208984 139.111862 10267.166016 140.176407 1273.288086 141.091415 1639.649292 141.12764 2648.575439 143.07045 1676.677002 143.086365 1843.745239 145.101105 10054.822266 146.104828 1869.963379 147.116821 19181.0 149.096283 2381.70752 149.133118 13962.374023 151.111954 6208.655762 151.148438 5202.10498 153.127396 1856.909546 157.101501 2575.717041 159.11702 8126.851562 161.09668 2784.572021 161.132584 14936.425781 163.111954 7825.717773 163.147964 9878.355469 164.115555 1807.875488 164.152435 1772.218262 165.090134 2306.540039 165.127655 84653.460938 166.130737 17186.972656 167.106476 1372.281738 167.121002 1353.548462 169.102158 1577.853149 171.117157 2165.867188 173.133255 5589.101074 175.148468 12043.320312 177.127914 11550.987305 177.164352 6021.953125 178.13063 2860.531006 179.143646 1700.584961 181.122665 1732.536011 185.132706 2043.316406 187.148941 3231.050781 189.164337 6527.770508 190.167801 1979.364136 191.143387 3005.209961 191.178986 5684.874023 193.194702 2212.393555 201.16452 5418.745605 205.158264 2285.980469 205.194214 1717.665405 209.190491 25560.134766 210.193481 8161.07959 211.148773 2279.433105 215.179138 1616.822754 217.193771 1483.506714 219.175354 3153.337158 219.211914 5067.435059 237.18486 5482.554199 243.212219 1940.707886 256.262817 1696.498657 261.258636 1604.499023 271.242767 1847.191895 279.267151 1508.028564 289.25238 25743.041016 290.256195 11301.307617 299.23584 2475.164551 307.26297 6207.811035 308.265564 2093.835938 317.24762 93768.953125 318.250824 58593.882812 318.288208 2136.447754 319.257721 1836.857056 322.310486 6999.193359 327.217957 2772.487305 331.300781 1435.612671 332.300446 1792.352539 333.27832 2727.089111 335.257416 24148.017578 336.260345 15387.78125 349.274445 58188.898438 349.315094 3202.9729 350.276398 31898.142578 350.308533 3492.635986 351.234192 1796.204712 351.281219 2110.687988 355.12851 1517.704224 367.216797 1551.207397 367.279694 12542.152344 368.284271 3803.460449 368.319702 25306.292969 368.424896 1957.569702 369.230316 5135.120117 369.279999 8065.775391 369.321899 2422.858887 END IONS BEGIN IONS TITLE=CCMSLIB00016340580 PEPMASS=368.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:1 (delta mass:236.2154) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h16-17,19-20H,4-15,18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=KAMOUASMMLIVAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340580 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340580 SCANS=2175 86.09655 16910.636719 100.075844 14689.175781 100.568527 1386.53186 114.400322 1503.013184 132.101837 12224.924805 133.122849 1601.771362 196.587311 1576.050171 229.660461 1458.597778 278.230927 3293.036133 286.937134 1576.352051 296.241089 2698.624756 338.254425 1872.421265 368.42395 21819.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016340581 PEPMASS=369.274 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C15:1 (delta mass:222.1975) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C20H36N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(24)22-17(20(25)26)15-16-18(21)23/h13-14,17H,2-12,15-16H2,1H3,(H2,21,23)(H,22,24)(H,25,26) INCHIAUX=GVPFSAIAQAVESS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340581 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340581 SCANS=2176 76.069366 1769.806885 76.513664 1977.44519 79.054741 42200.691406 80.30249 2029.449463 81.033951 8078.519531 81.070427 178886.40625 82.073677 9815.78418 83.050621 15306.591797 83.060921 371518.21875 83.086052 108011.28125 84.044907 688439.75 84.064308 19812.976562 84.081268 33948.792969 84.089088 4493.160645 85.028908 285081.28125 85.048203 30194.054688 85.065216 25345.447266 85.101608 42670.074219 86.032005 7277.053711 86.060402 10902.053711 87.044411 1887.082764 87.080917 4124.606445 89.060188 22568.533203 91.054703 14833.171875 93.070267 79744.46875 94.06485 2425.351807 94.073692 2812.465576 95.049538 20272.6875 95.085922 193206.0 96.089012 14755.275391 97.028641 12494.604492 97.06517 44224.265625 97.076157 3310.437988 97.10157 80425.554688 98.060562 3164.196289 98.067665 2180.9375 98.105057 2993.740479 99.044304 25040.509766 99.080833 19896.029297 100.075897 2726.206299 101.071289 241214.5625 101.096428 8950.317383 102.055305 63506.371094 102.074768 9728.841797 102.092484 2077.206787 103.058731 2650.463135 105.034203 3328.497559 105.070412 14649.494141 107.049194 3201.592773 107.085869 102073.96875 108.089149 7557.34375 109.013275 1969.322266 109.028885 3632.628906 109.065277 20254.912109 109.101425 184572.34375 110.104843 12626.758789 111.044258 3277.038574 111.080666 146917.609375 111.11705 27718.150391 112.075996 23784.412109 112.08403 13124.666016 113.071159 188016.953125 113.096344 13436.65918 114.055145 49406.726562 114.074631 12099.570312 115.086754 131833.515625 116.070869 22310.744141 116.090424 2792.164062 117.055244 2281.234619 117.069893 3834.438965 119.085709 26020.972656 121.065247 7952.755371 121.101318 256160.125 122.104454 25678.792969 123.044044 2648.941162 123.080688 17224.708984 123.116943 114034.859375 124.120514 13141.274414 125.060211 9237.587891 125.096222 58773.726562 125.1325 8019.53125 126.0989 2813.255127 127.039215 11953.564453 127.075081 3770.948242 127.111855 23721.884766 129.065918 1099212.5 130.049911 2302525.75 130.069748 69429.132812 131.053452 154493.40625 131.069092 4255.380371 131.08548 11860.142578 132.054733 14973.612305 132.064575 2261.373047 133.085861 9297.052734 133.101501 22457.853516 135.08046 17623.542969 135.116806 172407.28125 136.120117 21285.160156 137.096298 20636.990234 137.132339 25845.494141 139.074875 7823.223145 139.112 12874.257812 141.06543 4850.533691 141.091278 4634.178711 143.085907 3779.922607 144.101944 9917.152344 145.100983 14334.916992 147.076324 956335.875 147.115433 15261.441406 148.080124 64286.0625 149.060669 3516.391602 149.080231 4187.744629 149.096375 16606.445312 149.132431 94241.421875 150.135635 10940.210938 151.075287 3595.638916 151.111618 11676.655273 151.148422 2600.200684 153.091187 13673.720703 153.127563 10228.87793 155.106979 11255.094727 157.086578 3050.314941 157.100555 8030.634766 158.081512 17592.712891 159.076279 364896.59375 159.117264 11326.223633 160.079971 31341.1875 161.096039 10005.402344 161.132233 11414.842773 163.075607 2789.713623 163.111893 14487.974609 163.148041 18455.886719 164.15361 2181.910889 165.090607 9595.551758 165.127762 4706.213867 167.106354 25112.707031 171.10228 3669.040283 171.116592 4430.526855 173.096054 2882.665283 173.117218 4578.788574 173.131363 2957.190918 175.076126 3825.946777 175.108322 21955.496094 175.148743 8175.804199 177.090775 4973.008301 177.112228 4427.203613 177.127289 2773.69165 177.163116 2332.307617 179.107147 3956.781494 179.143707 3565.681152 181.123093 8105.635254 183.101486 4278.557617 183.11734 2789.675781 187.110123 4407.011719 187.704742 2164.840576 189.11142 17749.746094 189.162415 2313.372559 191.106445 8428.017578 191.143433 4166.09375 191.17952 25170.515625 193.085007 2580.224121 193.122345 11359.140625 193.194626 3344.227539 199.148819 2733.503906 203.128159 13907.772461 205.194855 131780.453125 206.19783 28585.292969 207.102036 2855.559326 209.117401 7838.974609 209.190125 23446.605469 210.221359 4450.631348 211.13327 3639.314697 211.205627 42193.589844 217.142365 3405.080078 223.13266 3584.900635 223.205292 152620.8125 224.208588 38419.355469 227.12796 11276.582031 228.232849 10043.207031 231.17337 2724.724365 231.208847 2299.794434 233.189423 3884.696045 237.185059 2538.405273 240.231827 113538.65625 241.235321 34084.371094 242.239655 2360.959717 249.221619 2336.200928 259.170685 2844.00708 259.205719 2489.819092 261.184265 3710.839355 268.263184 1501004.125 277.179138 4060.170166 277.216309 4094.538818 279.197357 3968.917236 279.701294 2096.292725 280.266998 2985.527588 287.201508 2066.185303 289.180176 13028.270508 293.209686 3897.261475 305.175079 8740.885742 305.210541 3175.7771 305.247101 2668.564209 306.243958 11819.052734 311.221497 18388.896484 323.22287 3067.137939 323.268127 3360.736816 324.253082 4470.425293 324.324219 2196.096191 333.242371 3055.710693 333.278381 4405.730957 335.224426 2261.213867 351.262756 26705.871094 352.246399 31886.105469 353.250458 4536.592285 354.252441 2495.687988 354.300446 3654.467041 369.229187 7044.773926 369.274628 80634.359375 369.319611 3535.56958 370.200073 4470.089355 370.295807 142265.109375 371.182312 9343.896484 371.241486 18468.101562 371.28952 8162.209473 371.334351 30089.527344 END IONS BEGIN IONS TITLE=CCMSLIB00016340582 PEPMASS=369.275 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Asparagine-C16:1 (delta mass:236.2145) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C20H36N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)22-17(20(25)26)16-18(21)23/h14-15,17H,2-13,16H2,1H3,(H2,21,23)(H,22,24)(H,25,26) INCHIAUX=BDDHADQKSZVBPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340582 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340582 SCANS=2177 79.054436 42432.738281 81.070099 203265.875 83.085709 184551.171875 83.090637 13000.779297 85.064827 11365.941406 85.101341 18772.662109 87.05542 1804637.125 88.039413 3972366.0 90.055031 28741.607422 93.069839 80464.664062 95.085526 190476.265625 96.970924 5903.842773 97.064789 25778.498047 97.101204 156453.609375 98.023529 37938.03125 99.007637 25766.818359 99.080437 18534.466797 107.085503 77300.75 109.101234 99455.96875 110.651062 6322.111816 111.080475 27195.882812 111.116867 65047.222656 113.096252 7080.649902 115.050209 14963.606445 116.034248 222541.765625 121.101181 201688.9375 121.110069 9364.634766 123.116829 92544.789062 125.096298 19945.332031 125.132698 7739.286621 127.111603 14446.09668 133.060806 3718707.0 135.116776 189525.75 137.13237 52530.996094 139.111694 24996.039062 147.117584 10418.772461 149.132538 90142.710938 151.147919 10525.134766 153.127029 18216.216797 155.717682 6012.715332 163.147964 30828.351562 167.143356 9006.619141 170.080383 7688.899902 170.154999 7086.494629 177.163803 12809.913086 210.037598 6862.924316 219.211212 118417.625 223.512299 5969.317871 237.221497 194164.46875 254.138794 19576.240234 254.248505 20820.390625 260.401123 6161.640625 264.232727 37775.085938 268.154388 17666.458984 278.247833 22044.310547 282.1716 14946.714844 282.242615 23961.441406 288.23172 9687.070312 289.216492 68784.070312 296.186951 9140.754883 306.242615 126267.171875 307.230164 6382.183594 310.199493 9747.854492 323.269867 8743.338867 324.253387 409922.875 334.238892 13083.255859 351.263947 22119.783203 352.248322 541922.875 368.996246 12792.298828 369.27652 38943.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016340583 PEPMASS=369.311 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Ornithine-C16:1 (delta mass:236.214) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)N[C@@H](CCCN)C(=O)O INCHI=InChI=1S/C21H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(24)23-19(21(25)26)16-15-18-22/h14,17,19H,2-13,15-16,18,22H2,1H3,(H,23,24)(H,25,26)/t19-/m0/s1 INCHIAUX=LIPZOACSUVRNTM-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340583 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340583 SCANS=2178 52.81617 3541.792725 55.018433 6427.511719 55.054756 31810.904297 57.033951 8786.117188 57.070354 14632.120117 67.054657 37210.125 69.070229 53465.011719 70.06546 2496181.75 71.049423 37415.117188 71.0858 8860.776367 72.081406 7537.463867 74.024208 9462.305664 74.096832 3536.511963 75.910423 3937.586426 79.054298 23929.708984 80.047638 3312.630127 81.033783 4848.460449 81.070084 76387.1875 83.049454 7073.757324 83.08564 45631.183594 84.080757 12753.94043 85.028442 16017.498047 85.06498 4533.973145 85.101128 4928.966309 87.091728 24235.728516 88.075752 14349.652344 91.054161 20610.955078 93.069923 44243.847656 94.065735 3839.158203 95.049255 9660.978516 95.085541 63540.953125 97.064804 9502.833984 97.076027 60859.003906 97.101257 28582.193359 98.060059 48297.382812 99.044136 3921.062744 99.080688 9999.435547 101.023117 11001.643555 105.069939 30629.710938 107.049141 7743.894531 107.085571 36017.152344 107.153961 4223.447266 109.065132 8507.393555 109.100876 26333.814453 111.080399 6990.10498 111.117081 5939.610352 115.086624 2798579.25 116.070602 691957.375 117.069847 16743.777344 119.085434 25516.015625 121.064491 3979.514404 121.101143 45038.511719 123.080399 9179.791992 123.116768 17432.771484 129.054474 5114.425293 129.06987 17873.693359 129.102554 6022.945801 131.085419 21887.050781 133.064941 7897.863281 133.096985 213890.484375 135.080246 10651.322266 135.116714 30219.833984 137.095551 5729.886719 137.132355 7875.904297 141.070038 4259.060059 143.085175 19117.419922 145.064621 5729.439453 145.10141 24741.273438 147.080444 8165.161621 147.116486 11286.764648 149.095825 7223.94043 149.132675 15645.972656 151.112244 6421.87793 155.08548 10565.771484 157.101318 19769.160156 159.080399 8926.169922 159.116959 17614.419922 161.096191 8344.990234 161.132095 9747.128906 166.159363 4639.319336 167.085938 9497.230469 169.101608 18805.119141 171.08107 5788.876953 171.116318 18544.978516 173.095856 7038.049805 173.132889 11227.706055 181.101532 17837.804688 183.116959 13373.935547 185.096649 13384.527344 185.132782 24497.59375 187.11113 9474.592773 187.149429 5313.054199 193.101562 7641.396484 195.116913 12640.652344 197.132584 10035.664062 199.112274 8664.134766 199.147934 16675.548828 201.163544 5790.606934 207.11702 8391.052734 209.131973 18858.339844 211.112228 4822.001465 211.147934 11395.230469 213.127701 10622.99707 213.164368 16954.203125 219.210297 4973.953125 221.132996 11450.314453 223.012512 8730.050781 223.147858 7090.177734 225.127777 7520.034668 225.164047 9431.59375 227.143295 21926.884766 227.179733 7637.367188 235.148911 4554.985352 236.236923 7209.640137 237.221924 10498.234375 239.143707 9710.791016 239.181046 6194.107422 241.159714 6231.785645 241.196198 4474.752441 251.144104 4632.512207 257.1539 4905.816406 263.179993 15628.529297 277.197632 5162.870117 279.17511 5662.240723 281.190887 18112.185547 295.207428 11070.547852 295.242798 3890.73291 305.189636 18282.03125 305.294952 20755.242188 306.246735 3618.037842 306.278931 71038.25 319.244659 7906.83252 323.200867 28628.455078 323.307556 4760.937988 333.290039 96370.132812 337.252533 10830.751953 351.236115 17990.964844 351.300476 176546.59375 352.284668 150771.8125 362.252625 3973.519287 362.787964 8364.832031 369.239777 30363.041016 369.31308 447063.375 END IONS BEGIN IONS TITLE=CCMSLIB00016340584 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Cadaverine-C18:0 (delta mass:266.2607) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NCCCCCN INCHI=InChI=1S/C23H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(26)25-22-19-16-18-21-24/h2-22,24H2,1H3,(H,25,26) INCHIAUX=XVQHSODCWYPRHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340584 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340584 SCANS=2179 79.054482 5587.106445 81.069969 123038.46875 83.085587 96041.585938 84.080772 20254.101562 85.065025 2479.865479 85.101242 142843.953125 86.096428 7533534.0 91.053993 3730.995117 92.319351 3348.263916 93.069969 5350.282715 95.085464 212825.53125 97.101181 119160.984375 97.105904 2224.483398 97.107689 2623.759521 99.08107 2697.132568 99.116455 7977.178223 102.090431 2842.675781 103.122879 752875.0 105.069817 3382.237549 106.049522 3452.187988 109.064774 2524.972412 109.101067 132084.25 111.116814 61015.800781 119.085419 12212.374023 121.064384 2981.199219 121.100853 4254.446289 123.116646 72699.101562 125.132393 12512.016602 128.106857 59341.039062 128.115372 4227.568359 131.048462 2468.841064 132.053574 2668.642334 133.064651 5182.021484 134.068314 4727.143555 135.11763 2284.301514 137.131989 36482.886719 139.147263 2336.676514 142.122452 22703.128906 144.05658 2269.257812 145.133423 104703.429688 147.080368 3296.462891 147.09964 3451.572266 149.04216 3744.968018 151.148178 18030.841797 153.036377 3779.625977 154.077515 12618.366211 159.079956 4331.653809 159.149399 22733.373047 160.075195 26934.830078 161.082596 41095.929688 162.087891 23540.587891 163.095886 14561.243164 163.11174 19709.380859 164.102951 3187.290039 164.115143 15538.884766 165.03656 5198.895508 165.163269 9345.207031 172.074387 2400.450928 173.083435 4599.57959 174.089279 22572.501953 175.094299 16978.777344 175.111099 19740.673828 176.115082 12534.628906 177.036362 24642.121094 178.040009 18278.53125 179.179016 3055.085205 184.074799 5114.182129 185.081985 23553.917969 186.087662 19148.365234 187.097153 4900.148926 188.102585 4628.649902 189.114136 10141.125 190.067993 13325.556641 191.071121 13416.443359 193.051498 3314.435059 193.194183 5399.102051 194.062805 62604.871094 195.066788 59277.46875 203.039795 42454.457031 204.043625 40446.628906 205.051178 13969.301758 206.063568 13015.926758 207.06543 13577.217773 207.082993 2697.85791 214.944427 3621.550049 217.053406 9620.325195 218.063339 331482.34375 219.067566 453765.46875 220.074509 152974.046875 249.256485 25231.392578 251.091446 4780.206543 252.100861 7592.124023 265.143158 4436.270996 267.268127 133847.375 274.980347 3850.131348 275.132233 2329.233887 276.108093 9746.698242 277.109436 9977.491211 278.114441 24524.216797 279.119873 13316.770508 281.13623 4219.725098 282.279999 4679.26416 284.069824 9629.563477 284.294128 177134.703125 291.125061 3438.37915 292.130707 16525.0625 293.138214 98666.039062 294.14563 26711.007812 296.070282 11203.178711 296.295898 24524.044922 297.075256 3380.210938 304.138947 4868.304199 306.14267 3649.207031 307.154175 4708.460449 307.190308 3707.814209 308.160248 4414.000977 309.085571 4986.479004 310.090515 16924.070312 310.308411 8950.671875 311.092529 92945.640625 312.100769 11950.672852 319.160767 11011.853516 320.161926 15467.541992 321.167328 70698.304688 323.183228 14954.02832 324.10498 2869.512207 325.11203 185604.640625 326.115845 1039460.6875 327.125366 36219.273438 327.339691 2963.386963 335.184845 34032.183594 336.191254 183360.375 339.123688 33825.417969 340.135986 11170.222656 341.138611 30782.634766 352.166901 15368.222656 352.35733 1910100.125 353.14032 38984.878906 354.147461 337069.5625 368.163483 66079.890625 369.171326 6357761.5 369.383606 7469163.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340585 PEPMASS=370.259 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aspartic acid-C16:1 (delta mass:236.214) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C20H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)21-17(20(25)26)16-19(23)24/h14-15,17H,2-13,16H2,1H3,(H,21,22)(H,23,24)(H,25,26) INCHIAUX=XXJBJDLOKXQGOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340585 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340585 SCANS=2180 54.627277 880.493896 55.054642 8275.404297 57.070683 7827.798828 67.054504 15359.5 69.070122 14523.080078 70.029297 2523.897217 71.049728 2606.232178 71.086349 4990.806641 73.028656 9478.322266 74.02375 36320.863281 79.054893 6797.963379 81.069893 24343.634766 82.073898 1352.34375 83.049828 2129.207031 83.085495 17750.007812 85.065643 1774.214233 85.102173 1059.290039 88.034096 7866.678223 88.03923 156093.953125 89.04348 5865.704102 93.069817 13293.012695 93.163246 949.10321 95.085304 18768.373047 97.065674 4880.228027 97.10202 13411.171875 99.044861 2628.901123 99.080887 2513.609131 101.060333 2255.890625 105.070923 2031.176514 107.085381 10872.730469 108.089745 1435.416748 109.065422 1604.885986 109.101234 15148.629883 111.045097 1448.450073 111.081367 5900.20752 111.117706 1885.581299 116.026497 4639.61377 116.034172 81760.039062 117.031609 1136.764771 117.039146 5959.336426 119.08667 2655.624023 121.065895 1284.908325 121.101112 19123.125 123.081627 4385.094727 123.11702 8697.990234 124.08828 5966.984863 125.09745 7132.862793 127.076614 1399.700684 127.112823 1717.57019 129.056702 1120.577515 132.012741 2204.208008 133.102768 4959.769531 134.04483 413876.6875 135.048447 20842.638672 135.08168 1566.614624 135.11673 14741.046875 137.097275 1964.920532 137.134247 5158.376953 139.113602 1582.309204 143.107681 2416.667969 147.065567 1283.912354 147.118225 1882.651978 149.097504 4312.001465 149.134506 6542.509277 151.112747 1431.292847 153.092102 1832.60144 155.107925 2362.798096 161.134506 1396.755127 163.113312 1451.131958 165.128342 2239.833252 167.107605 1313.426636 175.148087 1150.857422 183.140091 1481.390991 219.213928 6967.526367 221.119797 2064.17334 233.120193 5222.430664 237.221359 8043.077148 237.702255 1197.827637 249.186783 1973.681519 267.197693 1572.56897 312.202667 1485.176758 324.259552 2233.246826 335.225037 1917.635986 345.613708 1360.328979 352.254028 1623.761597 370.264923 5298.922852 371.188995 4911.114746 372.225555 2184.846191 END IONS BEGIN IONS TITLE=CCMSLIB00016340586 PEPMASS=370.259 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aminoadipic acid-C14:1 (delta mass:208.183) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC(=O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C20H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(22)21-17(20(25)26)14-13-16-19(23)24/h12,15,17H,2-11,13-14,16H2,1H3,(H,21,22)(H,23,24)(H,25,26) INCHIAUX=IATKDLAHSKORAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340586 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340586 SCANS=2181 55.018436 3365.138428 55.054787 6035.599609 56.050087 3154.397705 57.070484 2663.743408 61.662922 1122.352173 61.851822 1178.463135 66.384995 1190.138184 67.054848 10402.444336 69.070358 14061.674805 70.065582 5056.237793 71.049103 1348.559082 71.085808 1317.764893 74.096642 2407.373779 79.054512 4881.37207 81.070244 8479.945312 81.913437 1263.287231 83.085861 10849.087891 84.044617 4458.121582 85.064926 1604.685425 91.054489 1551.128052 93.069901 5271.585449 95.085602 11580.665039 97.06485 1411.049072 97.101288 7146.68457 98.060219 192258.21875 99.044342 3419.740723 99.080948 2051.743896 104.116478 1481.76416 107.085678 5496.73877 109.101288 13604.151367 111.0802 2078.958984 116.070816 189550.1875 121.101471 15148.513672 122.02755 1683.410645 123.11702 3140.781006 128.896225 1998.140747 129.066422 2106.23999 130.05011 18743.804688 131.05336 2238.834961 135.11676 10938.592773 139.112061 1580.68457 144.065826 587632.0625 149.132645 3579.386719 162.076416 334610.75 191.179245 6661.035156 209.189819 8137.835449 223.152466 4852.195312 226.261566 1412.911987 282.188354 1946.568359 287.012421 1519.628418 324.254303 11267.326172 336.493347 1416.852783 347.171082 1996.056763 353.463379 1464.147339 365.185059 2289.89917 370.259247 9267.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016340587 PEPMASS=370.259 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C15:1 (delta mass:222.199) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C20H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(22)21-17(20(25)26)15-16-19(23)24/h13-14,17H,2-12,15-16H2,1H3,(H,21,22)(H,23,24)(H,25,26) INCHIAUX=BYAPHBQWWVALNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340587 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340587 SCANS=2182 55.054821 54631.601562 56.050087 9622.240234 57.070438 37235.539062 61.931759 3526.556885 67.054649 75829.992188 69.070305 77744.914062 71.085892 41403.992188 72.081177 607306.0 74.096939 3927.579834 74.246788 3293.939453 79.054504 49057.328125 81.070137 109642.742188 83.049187 5312.534668 83.085762 90212.492188 83.090431 7481.689453 84.044617 486074.25 85.028732 4554.55127 85.101402 8366.775391 86.096558 20326.742188 87.080574 6685.883301 93.070068 84579.78125 95.085655 81443.9375 97.06498 68196.507812 97.101402 54911.089844 99.08062 48271.246094 101.096245 6364.226562 102.055099 440651.25 107.085701 89246.875 109.101387 98943.617188 109.108849 6590.084473 111.080841 23379.875 111.116974 15101.25 113.096397 8506.389648 115.111938 7016.65332 118.08638 328105.21875 119.085869 6499.731934 120.149658 3868.498535 121.101357 264729.96875 123.117043 85842.335938 125.096306 10457.708984 127.11174 7181.206055 130.050095 1215819.25 131.034378 6932.050781 132.102005 5936.35498 133.101776 5649.37207 135.117004 171152.5625 137.132584 20298.177734 139.112045 5284.944336 140.132935 3175.529785 147.116974 8762.682617 148.060654 1651793.875 149.132797 56387.542969 161.132645 8774.816406 163.148361 14609.681641 164.272736 3737.916504 200.006866 3784.366455 205.195602 121364.140625 207.210724 6102.193848 210.070465 3950.069824 217.196243 7189.743164 223.206039 50484.472656 225.222015 6890.696777 235.20517 6402.063477 271.227081 26857.390625 278.248138 3936.590088 293.042419 3898.833496 324.255524 11906.114258 324.289948 197888.640625 326.139648 3895.362549 352.248047 7750.283203 352.28363 22327.542969 364.120911 4480.347168 370.259308 270894.3125 370.296234 14017.421875 392.284546 3998.391113 END IONS BEGIN IONS TITLE=CCMSLIB00016340588 PEPMASS=370.268 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Citrulline-C13:1 (delta mass:194.1652) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC=CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C19H35N3O4/c1-2-3-4-5-6-7-8-9-10-11-14-17(23)22-16(18(24)25)13-12-15-21-19(20)26/h11,14,16H,2-10,12-13,15H2,1H3,(H,22,23)(H,24,25)(H3,20,21,26)/t16-/m0/s1 INCHIAUX=KYFKZPVJCWMKPG-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340588 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340588 SCANS=2183 78.696587 1171.978882 79.054825 14785.505859 81.03466 2376.063232 81.07045 38288.667969 83.049797 8631.875977 83.086044 22313.949219 84.081818 1505.151245 85.065414 13222.807617 85.102264 2398.644531 86.069206 1338.644775 89.060249 35076.964844 91.055618 9246.015625 91.32431 1022.520386 93.070335 34756.835938 94.074684 1377.604492 95.049644 10807.452148 95.086006 63597.867188 96.090019 4170.480469 97.029533 1711.201416 97.065269 17369.087891 97.101555 27063.933594 99.044678 10096.232422 99.080872 13360.025391 100.113419 5005.163574 101.060959 2674.196289 103.055855 1260.417603 105.034546 1299.264771 105.070419 9991.84668 107.050499 5102.8125 107.085808 34615.855469 108.090103 1666.054199 109.06514 12049.202148 109.101517 39266.859375 110.105782 2113.670898 111.045471 2460.837891 111.080719 20852.324219 111.118256 4701.152832 112.076935 5222.262695 113.059845 5483.894043 113.063614 3225.484863 113.071205 56136.429688 113.09684 3985.819336 114.05529 18455.105469 115.078934 2292.664307 115.086838 33834.304688 116.072044 5657.316406 116.09066 1443.324707 117.071121 1552.986938 119.085724 13954.793945 120.089851 1858.606934 121.066307 5792.79834 121.101379 55151.476562 122.106216 5611.753906 123.044426 1528.859985 123.081902 12386.883789 123.117035 10593.740234 124.087753 2320.006836 125.060692 3984.229248 125.096306 22302.480469 126.100624 1487.174438 127.077087 7998.974609 127.113213 7003.20166 129.056244 1746.119629 129.092453 1730.103027 130.051971 2038.128906 131.086105 9785.529297 133.066452 1911.978271 133.086105 18048.796875 133.101288 13686.083984 135.080536 12533.530273 135.116806 31377.552734 136.121231 1504.245483 137.060547 2646.1875 137.096176 13527.014648 137.134399 5521.049805 139.076935 7701.921875 139.11171 9528.424805 141.0569 1601.591187 141.092438 5448.490723 143.071335 1554.295776 143.087097 1389.82605 143.108353 5087.522949 145.090637 896.630493 145.102936 7723.964355 147.081451 2458.747559 147.116882 10529.639648 149.061325 7494.092285 149.096268 12798.889648 149.134369 6240.241211 151.07605 4080.662109 151.111511 12146.066406 151.148697 1230.674927 153.091248 9544.787109 153.128769 1649.953369 154.123154 2096.557129 155.10675 10092.052734 156.140121 1382.115479 157.102631 2732.924561 158.093628 1453.900391 159.057877 7057.231934 159.07637 201832.53125 159.118118 3466.779785 160.08049 12232.334961 161.082947 1682.657227 161.098236 6018.594238 161.134216 4811.120605 162.101608 1794.852295 163.077057 7390.416992 163.111511 14913.791992 163.149963 2344.522949 165.092941 7876.283691 165.127243 11680.767578 165.252563 1158.144775 167.071976 5160.012207 167.108597 7641.90625 167.144272 1276.522949 168.433151 1174.655518 169.087097 1593.189575 169.124054 1379.655762 171.10376 2029.758545 171.118286 2486.949951 173.097504 1949.125122 173.119202 5753.104492 173.134766 5236.847168 175.07663 1455.213135 175.113541 2481.226562 175.149902 1971.738647 176.104767 2725.50708 177.057602 2419.340332 177.093735 1940.039551 177.11409 3907.31665 177.129852 5246.668457 177.16362 39198.59375 178.169418 6095.675781 179.108322 2797.047852 179.144821 1547.675781 181.08699 1904.89502 181.124191 7199.818359 183.101624 10617.952148 183.140411 6570.01123 184.345551 1117.679932 185.119324 2622.498291 187.1138 2427.773926 187.135513 2230.528564 189.093628 5001.885742 189.114288 5952.464355 189.128784 2094.748779 191.108978 5184.543945 191.145218 2500.853027 193.124954 5810.331543 193.160919 2534.591553 194.19249 1274.207275 195.174225 13857.800781 196.17984 1334.814209 197.134338 1447.586792 201.044388 1550.822388 201.129532 2084.372559 203.145966 1450.411133 207.103439 1862.287109 207.140137 4999.421875 207.358475 1190.320312 209.119064 2706.899902 209.15593 1935.416382 213.113144 1564.752686 213.166641 1419.107666 217.125443 1774.647461 217.144287 1569.015503 219.056183 1383.860596 219.140427 2286.830078 221.118454 1314.842163 221.155548 1836.850586 223.134659 2256.589844 227.127121 17792.949219 228.13382 3516.956787 231.176483 1552.545288 235.172226 2052.114014 261.186554 1662.75769 266.250732 2670.646973 268.263611 20774.087891 269.26767 1384.311035 271.173096 4706.810547 271.207489 1380.579346 273.189545 1281.911377 275.204071 2101.829102 277.218109 2048.561523 278.221771 1301.699219 279.165131 1790.529053 289.151855 1549.818848 289.183929 10050.740234 289.21524 1274.385864 290.183624 1282.846069 291.167786 1635.379395 291.19989 4551.169434 293.216095 6710.279297 300.127014 2021.278809 307.157074 1931.648926 307.194244 4629.919434 309.257874 2215.584717 317.180054 1557.193726 317.215729 2763.599609 317.250854 2264.768066 319.194641 1456.772095 319.22998 2558.198975 335.226898 7824.380371 335.263611 2123.053955 337.203735 2543.01001 337.239929 1835.060425 353.202759 4234.635742 353.242767 98520.78125 354.245026 28917.681641 355.253662 1707.349487 369.269562 2034.184326 370.262451 18736.416016 371.182526 10498.147461 371.22467 2324.901611 371.268799 5805.279297 371.307587 6841.818848 372.18692 1502.504517 END IONS BEGIN IONS TITLE=CCMSLIB00016340589 PEPMASS=370.274 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C16:3 (delta mass:232.1829) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C24H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(27)25-21-20-22-16-18-23(26)19-17-22/h10-19,26H,2-9,20-21H2,1H3,(H,25,27) INCHIAUX=NNMHWTWOWNESCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340589 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340589 SCANS=2184 71.08577 3505.082031 78.22644 3913.092529 79.054489 70485.382812 79.968025 3928.165039 81.070061 167511.65625 83.085655 15384.148438 84.333855 3021.597412 84.391289 3171.026611 85.064896 5930.328613 86.044411 3312.678223 86.060135 17924.560547 89.847679 3291.932861 91.054291 79442.28125 93.069946 187090.84375 95.04924 26676.509766 95.085548 131004.664062 97.064743 5291.621094 97.101471 5388.020996 99.080246 4681.601562 100.075798 19803.560547 102.518028 3851.639893 103.054192 52744.507812 105.070015 22307.861328 107.085541 65806.53125 109.064835 3574.518066 109.101234 71802.5625 114.092041 5200.127441 117.069878 17811.652344 117.12146 3643.457275 119.085846 18332.185547 121.064865 2130083.0 121.101021 56505.25 123.080383 4531.427246 123.116753 36247.527344 131.085449 31178.123047 133.101242 32116.082031 135.116928 69159.101562 136.075714 61284.042969 137.132553 15544.729492 138.0914 457794.4375 145.101364 29558.496094 147.116577 23664.201172 149.096054 16186.818359 149.132477 79146.664062 159.116669 37089.78125 163.112442 7663.079102 164.071472 28550.0 173.132553 20177.990234 191.179031 23274.03125 206.117844 15827.911133 215.179611 56915.917969 220.133545 17379.933594 233.189819 52226.707031 234.148438 27319.498047 248.164536 28903.294922 262.179962 19197.115234 274.180847 7840.489258 288.19635 8765.642578 290.21167 4398.104492 369.427582 5156.254395 370.274384 173835.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016340590 PEPMASS=370.294 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C18:1 (delta mass:264.2445) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h16-17,19,23H,2-15,18H2,1H3,(H,22,24)(H,25,26) INCHIAUX=XKPWOWNZAZHDKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340590 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340590 SCANS=2185 74.253799 0.0 74.254402 0.0 74.255013 0.0 75.407486 0.0 75.408104 0.0 75.408722 0.0 75.411209 2345.201416 75.412727 0.0 75.413345 0.0 75.413971 0.0 88.033478 0.0 88.034264 0.0 88.035049 0.0 88.035828 0.0 88.039749 40932.824219 88.045334 0.0 88.04612 0.0 88.046906 0.0 88.047684 0.0 89.832138 0.0 89.832947 0.0 89.833748 0.0 89.836983 2304.239258 89.840179 0.0 89.840988 0.0 89.841797 0.0 95.080444 0.0 95.081322 0.0 95.082207 0.0 95.083084 0.0 95.086601 11110.149414 95.090988 0.0 95.091866 0.0 95.092751 0.0 97.095879 0.0 97.096786 0.0 97.097694 0.0 97.102234 4378.316406 97.105812 0.0 97.10672 0.0 97.107628 0.0 106.03373 0.0 106.034767 0.0 106.035805 0.0 106.039948 10987.619141 106.042923 0.0 106.043961 0.0 106.044998 0.0 106.050179 374273.5 106.058464 0.0 106.059608 0.0 106.060646 0.0 106.061684 0.0 106.062721 0.0 109.094635 0.0 109.095718 0.0 109.096802 0.0 109.102203 5200.836426 109.107536 0.0 109.10862 0.0 109.109703 0.0 121.094391 0.0 121.095657 0.0 121.096924 0.0 121.101974 3835.07373 121.108284 0.0 121.10955 0.0 121.110817 0.0 123.109985 0.0 123.111275 0.0 123.112572 0.0 123.11776 2589.794922 123.122871 0.0 123.124168 0.0 123.125465 0.0 135.108154 0.0 135.10965 0.0 135.111145 0.0 135.118591 3658.054443 135.124863 0.0 135.126343 0.0 135.127838 0.0 209.856659 0.0 209.859543 0.0 209.862427 0.0 209.873962 2788.94751 209.885544 0.0 209.888428 0.0 209.891312 0.0 239.394775 0.0 239.3983 0.0 239.40181 0.0 239.415863 2790.423584 239.429962 0.0 239.433472 0.0 239.436996 0.0 247.219681 0.0 247.223373 0.0 247.227066 0.0 247.245499 5134.769531 247.260284 0.0 247.263977 0.0 247.267654 0.0 265.225586 0.0 265.229675 0.0 265.233795 0.0 265.254272 5908.32373 265.270355 0.0 265.274445 0.0 265.278564 0.0 271.013458 0.0 271.01767 0.0 271.021912 0.0 271.026154 0.0 271.047302 20677.605469 271.068787 0.0 271.073029 0.0 271.077271 0.0 271.081482 0.0 325.297424 0.0 325.302979 0.0 325.308533 0.0 325.336365 5867.148926 325.353241 0.0 325.358795 0.0 325.36438 0.0 328.278625 0.0 328.284271 0.0 328.289917 0.0 328.295563 0.0 328.318115 48517.550781 328.368744 0.0 328.37439 0.0 328.380035 0.0 352.246674 0.0 352.25296 0.0 352.259216 0.0 352.265503 0.0 352.290588 13110.404297 352.322021 0.0 352.328308 0.0 352.334564 0.0 370.064972 0.0 370.071716 0.0 370.078491 0.0 370.085236 0.0 370.118988 32907.898438 370.173035 19272.949219 370.213562 0.0 370.25412 6582.991211 370.298523 47317.378906 370.335236 0.0 370.34198 0.0 370.375793 97551.195312 370.429871 0.0 370.436646 0.0 370.44342 0.0 398.984375 0.0 398.991943 0.0 398.999512 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340591 PEPMASS=370.295 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C17:1 (delta mass:250.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(24)22-20(18(2)23)21(25)26/h16-18,20,23H,3-15H2,1-2H3,(H,22,24)(H,25,26)/t18-,20+/m1/s1 INCHIAUX=NBICHRYGEZNCDO-QUCCMNQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340591 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340591 SCANS=2186 77.40274 1325.422974 77.40741 1549.688477 78.122406 1393.484253 80.983551 1526.484619 98.220901 1505.615112 102.055061 28828.537109 105.623253 1551.601196 110.216446 1548.925293 120.065681 89147.265625 127.317802 1383.277222 137.130249 1616.120117 138.428116 1599.066772 139.170853 1723.781738 145.147141 1395.97168 352.288666 3160.405762 370.234955 7131.064453 370.297821 3792.097168 379.050903 1902.542847 END IONS BEGIN IONS TITLE=CCMSLIB00016340592 PEPMASS=370.295 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C18:1 (delta mass:264.2453) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h16-17,19,23H,2-15,18H2,1H3,(H,22,24)(H,25,26) INCHIAUX=XKPWOWNZAZHDKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340592 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340592 SCANS=2187 55.05476 57354.382812 57.033928 11328.492188 57.070362 56015.246094 58.073498 6549.172852 58.728912 3525.634521 60.044838 1119196.5 61.531509 3663.877686 62.626133 4093.115234 67.054588 93648.921875 69.070183 138900.171875 69.324959 3710.221191 70.029129 13725.268555 71.049286 11802.462891 71.06543 3894.135498 71.085869 42744.097656 72.089149 6623.753906 74.258308 4366.182617 77.632278 4313.154297 79.054413 28925.300781 81.070015 133463.796875 81.074814 6803.795898 82.073067 5075.943359 82.409515 4665.953125 83.049652 4381.879395 83.08564 122802.546875 84.089455 4814.599121 85.064781 14118.700195 85.101303 19525.115234 86.096619 9462.077148 86.104324 4324.744629 87.507767 4927.564453 88.039337 505797.25 88.112091 5900.961914 89.194939 4956.78418 91.054207 13967.823242 93.06987 63129.246094 95.08548 188080.109375 96.088631 6484.259277 97.064835 18611.558594 97.101173 95501.375 98.104492 4467.375977 98.259796 4202.368652 99.080414 7994.852051 105.07003 13198.027344 106.049843 3705319.25 107.085327 50616.171875 109.101189 91660.3125 111.080215 9549.658203 111.11676 34592.261719 113.096245 5718.911133 117.069946 19475.945312 119.085526 12888.986328 120.065491 10380.944336 121.064705 7874.244141 121.101135 106289.695312 123.116783 34875.703125 125.095779 7166.081543 125.132538 5872.535645 127.689972 5077.041504 129.069702 6719.762207 131.085754 14316.208984 133.100891 9144.740234 135.080261 7850.45752 135.116653 91586.015625 137.132538 13612.027344 139.111557 10516.637695 141.07016 4417.379883 145.101044 5962.38916 147.116638 6148.665039 149.132706 29800.169922 151.148117 10631.380859 157.100998 5610.601074 159.116913 9092.635742 161.131989 5686.842773 163.147644 13793.373047 165.163971 8429.571289 169.100845 7932.664551 173.131729 5292.166992 177.163498 7651.963379 187.14798 5764.783691 191.177505 6084.652832 195.989166 4855.103516 216.658096 4984.600098 247.241516 32539.789062 265.193817 6375.144043 265.25235 55002.816406 274.835754 4988.047852 278.9216 4442.04248 306.278748 10071.592773 307.207031 11202.750977 324.289795 10419.995117 325.215363 7143.560547 352.285065 66598.179688 370.241241 56718.800781 370.294037 54150.128906 370.340576 49992.820312 371.256714 13172.81543 END IONS BEGIN IONS TITLE=CCMSLIB00016340593 PEPMASS=370.295 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C17:1 (delta mass:250.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(24)22-20(18(2)23)21(25)26/h16-18,20,23H,3-15H2,1-2H3,(H,22,24)(H,25,26)/t18-,20+/m1/s1 INCHIAUX=NBICHRYGEZNCDO-QUCCMNQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340593 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340593 SCANS=2188 50.621571 3263.473877 54.712643 3596.344971 55.054787 66765.140625 56.0499 521366.71875 57.03381 30192.875 57.070271 26741.837891 58.065754 7517.889648 67.05481 61743.554688 68.351944 3354.972656 69.033997 3690.758301 69.07048 174570.125 71.085655 8247.03125 74.06041 1558932.0 79.054329 14921.567383 81.070206 140622.25 83.085854 83155.609375 84.044456 45169.824219 84.081032 4062.405518 85.065147 5906.987305 92.004921 3271.919434 93.069687 19706.28125 95.085388 143031.796875 97.100937 49568.828125 102.05497 1508072.375 107.086128 17542.066406 109.100723 59159.644531 111.117737 26225.214844 120.06543 3368843.25 121.101608 29327.421875 123.117355 22629.75 135.116638 29896.658203 137.132309 7909.712891 145.049683 4652.145508 149.132355 7783.367188 149.539139 5235.619629 163.148209 6225.370117 167.96254 4452.191895 233.225418 9146.384766 251.236252 21786.431641 259.110809 3763.505127 306.279114 16756.001953 324.286346 32582.208984 334.272339 5448.197754 352.284088 86522.679688 370.294159 130130.328125 380.807648 3854.386719 389.766479 5246.165527 END IONS BEGIN IONS TITLE=CCMSLIB00016340594 PEPMASS=370.296 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C17:1 (delta mass:250.2301) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(24)22-20(18(2)23)21(25)26/h16-18,20,23H,3-15H2,1-2H3,(H,22,24)(H,25,26)/t18-,20+/m1/s1 INCHIAUX=NBICHRYGEZNCDO-QUCCMNQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340594 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340594 SCANS=2189 81.070221 4116.14502 84.044388 2245.714355 95.085526 4971.260742 102.055115 25782.074219 104.465874 2217.556885 106.050529 5420.461426 107.085602 2530.834717 111.11657 2405.594238 119.019226 2193.561768 120.065636 69587.054688 120.07415 4369.787598 121.064659 3658.163818 121.101181 5994.570312 135.116806 5706.232422 136.079697 2413.924805 153.361893 2222.999023 209.61908 2178.900391 210.795303 2419.886475 227.127396 5342.077637 370.130249 7468.481934 370.296082 7030.15918 END IONS BEGIN IONS TITLE=CCMSLIB00016340595 PEPMASS=370.296 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C17:1 (delta mass:250.2306) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(24)22-20(18(2)23)21(25)26/h16-18,20,23H,3-15H2,1-2H3,(H,22,24)(H,25,26)/t18-,20+/m1/s1 INCHIAUX=NBICHRYGEZNCDO-QUCCMNQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340595 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340595 SCANS=2190 78.773346 1564.9104 83.494255 1400.229492 97.03952 1379.824707 102.055 24611.070312 113.424683 1665.851685 120.065666 75963.5 124.837692 1543.930786 147.882584 1580.135864 186.221008 1594.252563 189.470932 1695.539673 362.792969 1710.91687 362.84079 1554.74646 370.297424 2395.961914 END IONS BEGIN IONS TITLE=CCMSLIB00016340596 PEPMASS=370.296 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C18:1 (delta mass:264.2462) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h16-17,19,23H,2-15,18H2,1H3,(H,22,24)(H,25,26) INCHIAUX=XKPWOWNZAZHDKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340596 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340596 SCANS=2191 52.766903 917.80542 58.727638 1000.44812 60.044865 12418.555664 62.676216 1091.2323 67.054367 1345.746094 71.324799 931.203308 81.070183 1465.411621 84.356651 1100.535156 88.039406 7550.145508 90.976913 6503.108398 95.085808 1681.018677 106.049957 47524.917969 109.101715 2024.908691 118.509094 1117.234131 135.11676 1424.350586 161.131393 1415.282349 161.287292 1061.140869 169.965118 1117.093628 190.758621 1160.048462 238.115372 1336.686279 258.519287 1173.598999 318.750336 1152.383301 370.362091 1469.404419 371.182037 2476.893311 371.219025 20038.498047 375.089447 1224.743164 END IONS BEGIN IONS TITLE=CCMSLIB00016340597 PEPMASS=370.298 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C18:1 (delta mass:264.2486) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h16-17,19,23H,2-15,18H2,1H3,(H,22,24)(H,25,26) INCHIAUX=XKPWOWNZAZHDKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340597 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340597 SCANS=2192 74.253777 0.0 74.254387 0.0 74.25499 0.0 81.06633 0.0 81.067024 0.0 81.067711 0.0 81.071175 12604.865234 81.075317 0.0 81.076012 0.0 81.076706 0.0 83.081841 0.0 83.082558 0.0 83.083275 0.0 83.086868 4088.439697 83.088921 0.0 83.089645 0.0 83.090363 0.0 88.0336 0.0 88.034386 0.0 88.035164 0.0 88.03595 0.0 88.039864 30795.162109 88.046112 0.0 88.046898 0.0 88.047676 0.0 93.064934 0.0 93.065788 0.0 93.066635 0.0 93.070892 4471.010254 93.075142 0.0 93.075996 0.0 93.076843 0.0 95.076065 0.0 95.076942 0.0 95.07782 0.0 95.081337 3162.994141 95.086617 13613.357422 95.091881 0.0 95.092758 0.0 95.093643 0.0 97.095894 0.0 97.096802 0.0 97.09771 0.0 97.102249 6161.54541 97.106735 0.0 97.107643 0.0 97.108551 0.0 106.033745 0.0 106.034782 0.0 106.03582 0.0 106.036858 0.0 106.037888 0.0 106.038925 0.0 106.039963 0.0 106.041 0.0 106.043068 16047.058594 106.050423 305956.4375 106.060661 0.0 106.061699 0.0 106.062737 0.0 109.09465 0.0 109.095734 0.0 109.096817 0.0 109.097893 0.0 109.102219 10560.566406 109.107613 0.0 109.108696 0.0 109.109772 0.0 111.112022 0.0 111.113136 0.0 111.11425 0.0 111.11869 2684.563965 111.123077 0.0 111.124191 0.0 111.125298 0.0 121.093147 0.0 121.094406 0.0 121.095673 0.0 121.10199 10690.671875 121.109566 0.0 121.110832 0.0 121.112099 0.0 123.110001 0.0 123.111298 0.0 123.112587 0.0 123.117775 2988.451416 123.122887 0.0 123.124184 0.0 123.125481 0.0 135.106689 0.0 135.108185 0.0 135.109665 0.0 135.117111 8267.464844 135.126114 0.0 135.127609 0.0 135.129089 0.0 149.122528 0.0 149.124252 0.0 149.125977 0.0 149.132889 2825.436279 149.139786 0.0 149.14151 0.0 149.14325 0.0 151.139526 0.0 151.141281 0.0 151.143051 0.0 151.150101 3460.332764 151.157181 0.0 151.158936 0.0 151.160706 0.0 161.122177 0.0 161.124115 0.0 161.126053 0.0 161.13382 3109.25415 161.141663 0.0 161.143616 0.0 161.145554 0.0 179.760361 0.0 179.76265 0.0 179.764938 0.0 179.774078 2591.099365 179.783463 0.0 179.785751 0.0 179.78804 0.0 247.223404 0.0 247.227097 0.0 247.230774 0.0 247.245529 3276.706299 247.260315 0.0 247.264008 0.0 247.267685 0.0 265.225616 0.0 265.229736 0.0 265.233826 0.0 265.254303 5241.620117 265.274902 0.0 265.278992 0.0 265.283081 0.0 299.248627 0.0 299.25354 0.0 299.258453 0.0 299.278107 4196.158691 299.297821 0.0 299.302734 0.0 299.307648 0.0 317.24704 0.0 317.252411 0.0 317.257751 0.0 317.284576 5729.041016 317.311371 0.0 317.316711 0.0 317.322083 0.0 324.259277 0.0 324.264801 0.0 324.270355 0.0 324.298035 4245.271484 324.331299 16025.199219 324.353668 0.0 324.359222 0.0 324.364777 0.0 325.286591 0.0 325.292145 0.0 325.297729 0.0 325.303284 0.0 325.331116 53490.59375 325.380951 0.0 325.386505 0.0 325.39209 0.0 334.271881 0.0 334.277679 0.0 334.283478 0.0 334.318268 12565.180664 334.34726 0.0 334.353058 0.0 334.358856 0.0 335.259552 0.0 335.265381 0.0 335.27121 0.0 335.300323 11075.591797 335.329529 0.0 335.335327 0.0 335.341156 0.0 340.705292 0.0 340.711243 0.0 340.717224 0.0 340.741089 3074.035156 340.764923 0.0 340.770905 0.0 340.776855 0.0 352.246735 0.0 352.252991 0.0 352.259277 0.0 352.265533 0.0 352.290619 9495.313477 352.328247 22030.099609 352.359619 0.0 352.365906 0.0 352.372162 0.0 353.264801 0.0 353.271088 0.0 353.277405 0.0 353.308899 5684.907227 353.334167 0.0 353.340485 0.0 353.346771 0.0 370.200104 0.0 370.206879 0.0 370.213623 0.0 370.247406 34955.542969 370.301483 48604.007812 370.342041 17425.150391 370.390045 112054.929688 370.450226 0.0 370.457001 0.0 370.463745 0.0 376.204193 0.0 376.211121 0.0 376.218048 0.0 376.245728 2894.779053 376.273438 0.0 376.280334 0.0 376.287262 0.0 398.984436 0.0 398.992004 0.0 398.999542 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340598 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2288) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340598 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340598 SCANS=2193 55.054951 102636.671875 57.070576 157577.25 58.073994 7242.541016 58.995609 25418.304688 61.856613 5716.843262 67.054802 150997.65625 68.104065 6084.601074 69.070427 138809.515625 69.500732 6349.296387 69.503204 51736.992188 69.507393 44802.976562 71.086037 121350.34375 72.08136 31463.525391 76.022072 8255.397461 79.054718 52128.71875 81.070351 247532.8125 83.085968 117831.148438 85.101578 54693.058594 86.096832 1227350.25 87.026558 6809.931152 87.100044 63440.007812 91.054413 57377.492188 93.070107 93989.25 94.073013 6710.388184 95.085846 247744.875 96.088867 8421.911133 96.633255 8860.220703 97.10154 66212.15625 97.483742 5773.733398 105.070152 84992.335938 107.0858 85116.765625 109.101433 172620.671875 110.104385 8317.280273 111.116966 33999.363281 117.069366 10948.264648 118.759323 6267.324707 119.085709 86789.148438 121.101273 51026.21875 122.104431 8109.11084 123.116737 52036.214844 124.999535 9118.446289 125.132721 9202.210938 131.08519 13415.820312 132.101852 813701.125 133.101822 74424.148438 134.104736 9800.671875 134.631042 7273.412109 135.116913 120913.359375 136.119827 11523.330078 137.132904 24385.316406 145.101196 13981.820312 147.116653 178151.4375 148.119888 35671.171875 149.132385 48469.15625 151.14856 13883.452148 159.116745 29839.408203 161.132477 157464.09375 162.136002 14294.607422 163.148117 15308.910156 164.669739 6334.544922 171.137482 8094.71875 173.132065 9076.732422 175.14772 48348.027344 177.163788 7613.566406 179.179077 6922.131348 184.073227 65279.867188 187.148697 12149.904297 189.1642 9767.585938 201.164139 10814.288086 203.179153 11748.361328 205.195496 7397.553223 215.179108 27082.107422 217.196259 9636.982422 219.209335 11269.788086 229.194305 24912.208984 233.225204 11013.961914 243.209244 14875.964844 247.241638 7713.82373 257.224884 22929.578125 259.241058 13170.164062 264.267761 27662.292969 268.299774 16244.744141 273.25647 7973.993652 324.323822 15059.935547 355.268738 9110.828125 369.350433 348455.46875 370.357483 95449.507812 372.29248 166098.875 394.24588 7995.558105 END IONS BEGIN IONS TITLE=CCMSLIB00016340599 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2288) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340599 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340599 SCANS=2194 86.096924 90134.734375 92.89016 2513.351562 99.709877 2631.080322 102.577095 2691.064697 103.241966 2868.807373 132.101852 108850.773438 192.58342 2391.578857 324.324249 4894.092285 370.330597 10087.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016340600 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2289) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340600 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340600 SCANS=2195 74.254089 0.0 74.2547 0.0 74.255302 0.0 81.065323 0.0 81.06601 0.0 81.066704 0.0 81.070168 20308.666016 81.07431 0.0 81.075005 0.0 81.075691 0.0 83.080795 0.0 83.081512 0.0 83.08223 0.0 83.085823 19160.779297 83.090149 0.0 83.090866 0.0 83.091583 0.0 85.095665 0.0 85.096405 0.0 85.097153 0.0 85.101616 25275.195312 85.106056 0.0 85.106804 0.0 85.107544 0.0 86.081017 0.0 86.081772 0.0 86.082527 0.0 86.08329 0.0 86.084045 0.0 86.084801 0.0 86.085556 0.0 86.086319 0.0 86.087074 0.0 86.08783 0.0 86.088562 0.0 86.089325 0.0 86.096901 1795723.375 86.104469 0.0 86.105225 0.0 86.105988 0.0 86.106743 0.0 91.970642 0.0 91.971481 0.0 91.972321 0.0 91.973152 0.0 91.973991 0.0 91.974831 0.0 91.975662 0.0 91.976501 0.0 91.977341 0.0 91.977936 0.0 91.978775 0.0 91.979607 0.0 91.980446 0.0 95.078987 0.0 95.079865 0.0 95.08075 0.0 95.086021 31699.525391 95.091507 0.0 95.092384 0.0 95.093269 0.0 97.094604 0.0 97.095512 0.0 97.09642 0.0 97.101868 15503.204102 97.106171 0.0 97.107079 0.0 97.107986 0.0 109.092979 0.0 109.094063 0.0 109.095139 0.0 109.101631 22104.412109 109.10714 0.0 109.108223 0.0 109.109306 0.0 118.077492 0.0 118.078712 0.0 118.079926 0.0 118.086014 16108.77832 118.093285 0.0 118.094505 0.0 118.095718 0.0 123.106926 0.0 123.108223 0.0 123.109512 0.0 123.117287 15182.921875 123.123756 0.0 123.125053 0.0 123.12635 0.0 125.124046 0.0 125.125381 0.0 125.126709 0.0 125.132019 3520.898193 125.138611 0.0 125.139938 0.0 125.141266 0.0 132.071808 0.0 132.073242 0.0 132.074677 0.0 132.076126 0.0 132.07756 0.0 132.07901 0.0 132.080444 0.0 132.081879 0.0 132.083328 0.0 132.084717 0.0 132.086151 0.0 132.087601 0.0 132.102005 2637520.25 132.114975 0.0 132.116409 0.0 132.117859 0.0 132.119293 0.0 137.123032 0.0 137.124557 0.0 137.126083 0.0 137.132172 4126.62207 137.140121 0.0 137.141647 0.0 137.143173 0.0 221.208267 0.0 221.21138 0.0 221.214508 0.0 221.22699 3691.346436 221.239456 0.0 221.242584 0.0 221.245697 0.0 227.890778 0.0 227.894028 0.0 227.897293 0.0 227.91362 4052.876465 227.925644 0.0 227.928909 0.0 227.932175 0.0 239.21022 0.0 239.21373 0.0 239.217239 0.0 239.234787 25072.201172 239.257034 0.0 239.260544 0.0 239.264053 0.0 288.251801 0.0 288.256439 0.0 288.261078 0.0 288.279633 3123.360352 288.298279 0.0 288.302917 0.0 288.307556 0.0 310.614288 0.0 310.619476 0.0 310.624664 0.0 310.645447 3361.197266 310.66629 0.0 310.671478 0.0 310.676666 0.0 317.540802 0.0 317.546173 0.0 317.551544 0.0 317.572998 3385.468018 317.594482 0.0 317.599854 0.0 317.605225 0.0 324.258026 0.0 324.26355 0.0 324.269104 0.0 324.274628 0.0 324.285706 5308.907715 324.324066 170730.28125 324.374359 0.0 324.379883 0.0 324.385437 0.0 334.241608 0.0 334.247406 0.0 334.253204 0.0 334.282166 6078.782715 334.311249 0.0 334.317047 0.0 334.322845 0.0 352.251617 0.0 352.257904 0.0 352.26416 0.0 352.28299 7372.405273 352.324341 46289.527344 352.351746 0.0 352.358032 0.0 352.364319 0.0 352.370575 0.0 370.259186 0.0 370.26593 0.0 370.272705 0.0 370.333527 333861.6875 370.381165 6715.446777 370.401459 0.0 370.408203 0.0 370.414978 0.0 398.98288 0.0 398.990448 0.0 398.998016 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340601 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340601 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340601 SCANS=2196 54.956535 1063.652954 70.682121 1163.324585 76.612747 1121.00708 86.09642 12218.680664 93.800301 1041.832153 109.331268 964.164185 120.296738 1223.448975 132.102127 7637.866211 165.826859 1060.660767 190.526596 1185.015747 191.67421 1049.466675 219.233459 1064.511353 369.979126 1218.971802 392.895935 1228.412476 END IONS BEGIN IONS TITLE=CCMSLIB00016340603 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340603 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340603 SCANS=2198 51.42112 627.475525 55.054462 5804.671875 56.049854 757.221802 57.07019 23065.673828 67.054466 7745.813477 68.05764 987.572021 69.069984 15611.674805 70.065178 4811.041504 71.049362 1168.200439 71.068535 688.70459 71.085609 20751.578125 72.080818 74497.835938 73.028534 1474.386475 73.084007 2596.129395 79.054115 974.762146 79.667526 742.152954 81.069885 19377.554688 82.073334 2889.482666 82.298477 650.996826 83.049026 949.335144 83.085556 14263.186523 85.064896 1479.143311 85.101204 14035.922852 86.060059 1469.449219 86.096413 443457.59375 86.299545 687.164917 87.044052 1222.367554 87.099716 15537.001953 89.059677 6501.599121 93.069832 3753.202393 95.049171 9396.376953 95.085487 26830.134766 96.051895 855.604553 96.08889 1707.429077 97.064697 1365.082764 97.101181 11014.276367 99.080742 865.34613 101.059746 1356.975464 107.085548 4474.79834 108.088676 973.596924 109.101265 16610.388672 110.104004 991.187073 111.080841 1167.91626 111.116859 4007.968506 112.076881 770.388367 113.059601 1054.667236 115.03933 870.829468 116.070602 7705.202148 117.074066 1274.033447 118.08622 66214.554688 119.085106 1216.348633 121.101341 4171.01709 123.116623 8846.342773 124.086884 2922.050293 125.096092 5408.634766 127.111481 1023.733337 129.054382 1018.351562 132.101944 349173.84375 133.085724 4346.719727 133.105865 10681.375 135.080063 818.411743 135.116547 5038.086914 137.096176 885.701782 137.132629 3742.05542 142.122345 1220.150391 143.106598 1059.23645 145.101196 1003.514709 147.065536 692.916321 147.116776 5512.754395 149.132736 1396.105225 159.101974 717.900024 159.117111 1284.223511 160.133408 1768.819702 161.132233 5095.240234 165.163422 1066.331177 175.148407 1594.240356 177.653763 831.106628 179.179337 907.322998 189.112701 1736.404541 203.180283 1143.330811 215.178848 923.92981 227.126587 992.713318 239.236984 3117.718506 243.211807 1002.03064 268.26239 8304.848633 302.12616 975.558838 324.32605 15176.364258 325.329407 1475.237793 335.294983 885.723755 352.321411 5049.529297 369.300171 12447.930664 369.351776 4851.030762 369.388763 1955.529053 369.427216 15119.980469 370.33551 7653.301758 370.431976 3650.762695 371.20343 1091.07251 371.240051 4857.835449 371.278625 11153.261719 371.33493 2546.424316 END IONS BEGIN IONS TITLE=CCMSLIB00016340604 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340604 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340604 SCANS=2199 56.331448 1074.287476 59.809586 921.514038 69.77076 974.093262 73.111687 1057.516724 76.956337 1027.210327 79.709114 1175.904541 86.096382 9970.928711 91.002266 1070.797363 92.979774 1174.006226 99.958923 1168.966797 121.554695 1353.220703 132.101624 5298.562012 193.16243 1130.653809 357.820007 1303.389282 END IONS BEGIN IONS TITLE=CCMSLIB00016340605 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340605 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340605 SCANS=2200 51.955448 1204.774536 55.054783 1638.193848 57.07029 18050.064453 57.955791 1158.30127 60.530312 1185.937134 66.34053 1175.766479 67.054642 7751.695801 69.070206 18433.363281 70.065361 1109.492554 71.085793 15752.399414 72.081024 39191.296875 81.070084 11471.022461 81.073921 1251.131104 83.085594 7713.202148 85.101181 5886.273926 86.096474 511097.9375 87.09964 10497.499023 89.059731 62378.066406 89.7733 1223.532227 93.070122 1595.899658 95.085503 22522.662109 97.100983 5210.833984 102.054932 1979.273315 109.100906 10357.948242 118.086205 29188.691406 123.116676 7068.197266 132.101852 327368.71875 133.085846 28141.431641 133.104675 8005.379883 135.116577 5003.67334 147.116669 5923.742676 149.132553 1701.112061 161.132629 2041.406738 175.146988 1733.85022 177.112076 6309.525391 184.889023 1743.090332 292.882233 1210.691772 324.324127 13805.933594 325.330627 1596.696167 330.406372 1162.334717 352.356018 13932.701172 369.348419 2310.721436 370.331085 2453.787109 371.235321 2613.869629 382.691956 1308.945679 END IONS BEGIN IONS TITLE=CCMSLIB00016340606 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340606 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340606 SCANS=2201 53.381351 1017.484375 71.63868 1037.405273 82.892319 1098.859375 86.096428 17096.785156 93.794342 1018.753174 95.336189 1226.273315 127.911377 1078.370605 131.649063 1054.825073 132.101624 10471.550781 133.039581 1147.73584 183.232346 1194.936646 213.182999 1259.315674 302.161194 1229.848145 END IONS BEGIN IONS TITLE=CCMSLIB00016340607 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340607 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340607 SCANS=2202 54.325184 894.982971 56.168026 971.578491 57.07048 1084.652832 61.08971 1073.197021 69.070145 1873.801636 71.085762 2063.276123 72.203529 987.988159 80.947823 1586.847168 82.640236 997.393738 86.096497 103865.828125 87.099899 1509.142944 89.059822 2089.347656 90.9767 2522.107666 93.249763 1091.725952 95.085457 1686.097412 100.430984 1025.577637 107.966759 2216.177734 117.303375 1197.05603 119.434067 1178.463623 127.144394 1382.55896 132.101868 64875.910156 133.10463 1022.118958 194.723816 1357.680664 223.33844 1194.921997 END IONS BEGIN IONS TITLE=CCMSLIB00016340608 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340608 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340608 SCANS=2203 51.961411 1020.365356 52.604626 953.821594 54.1581 1025.240723 54.337837 879.780273 68.323631 927.66687 68.677643 974.564514 74.369705 953.352112 77.494629 1218.075317 82.102303 1157.572388 82.5924 1029.889648 86.096458 9978.989258 94.514442 1341.659546 97.590935 993.188049 118.08815 1060.813965 132.101639 10532.486328 152.857895 1272.164673 187.10611 1151.77124 290.261963 1244.760376 END IONS BEGIN IONS TITLE=CCMSLIB00016340609 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340609 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340609 SCANS=2204 80.947945 1229.972534 81.070061 5338.967285 83.085732 5900.605957 84.080894 1143.91333 85.101357 2479.340088 85.169731 1024.238892 86.096565 205885.40625 88.039612 1149.233521 93.070328 1410.536499 95.085747 9633.512695 95.234467 1318.045654 97.101433 2117.720459 100.075851 5083.820312 102.055267 2211.897217 102.091171 1017.266663 109.101067 9125.897461 110.104813 1055.40686 113.548546 1003.406128 116.106964 1528.905518 118.086266 5961.117676 123.116631 2175.172607 130.93689 1193.822754 132.101959 180913.6875 154.077881 12731.599609 155.081512 13431.012695 173.504379 1209.282471 196.934769 1695.259399 197.93837 1640.644043 198.936859 1167.980835 214.944977 6337.029785 215.946014 1377.037964 216.946167 1269.5896 273.968933 1744.515991 275.984741 4576.046387 324.326508 6295.97998 335.296082 7558.141113 340.321228 1110.351074 352.324829 1793.408081 353.307007 1410.627563 369.807678 2091.782227 370.027069 93571.515625 370.27594 1544.482788 370.346313 8445.614258 371.022308 15505.481445 END IONS BEGIN IONS TITLE=CCMSLIB00016340610 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340610 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340610 SCANS=2205 80.948265 2325.572754 81.07058 4537.976074 83.086403 3749.033203 85.101715 5475.686523 86.097 306731.875 95.085983 5185.990723 132.10202 237706.8125 148.472702 2260.201416 184.889282 10880.080078 307.951294 2381.501465 307.983643 4274.060059 324.325958 4266.44043 END IONS BEGIN IONS TITLE=CCMSLIB00016340611 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340611 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340611 SCANS=2206 51.629421 830.307556 57.070393 1994.378052 65.694855 1189.136475 69.070152 1126.811279 72.080994 1428.345703 86.096458 70056.460938 132.101822 37521.140625 195.17775 1159.305908 268.326782 1065.171387 277.651825 1163.472412 356.438049 1338.704712 END IONS BEGIN IONS TITLE=CCMSLIB00016340612 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340612 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340612 SCANS=2207 50.495747 1341.555298 55.054733 3921.122803 56.049885 2043.823608 57.070217 37802.542969 64.166191 1387.441895 67.054726 12739.374023 69.070343 22944.623047 71.08567 29168.53125 74.06041 6110.447754 79.518402 1719.784302 81.070213 21098.595703 83.085876 9719.066406 84.081032 1952.175171 85.100922 15524.817383 86.096176 860406.375 89.899666 1579.155029 95.085487 27437.302734 97.100983 3866.072266 100.075226 12702.191406 102.091248 22317.423828 103.095528 2234.008057 109.100647 13566.588867 115.075211 1823.537842 118.086067 2045.240845 123.117195 14733.674805 124.112091 3199.806396 132.102112 500317.5 138.126236 1879.179199 142.121872 14766.916992 202.10614 2901.728027 216.134659 1887.268188 239.237961 2042.335693 283.263641 20707.548828 302.197052 2721.89624 324.326447 12023.194336 340.318726 2996.276367 352.322784 2004.816528 369.809143 2984.310059 370.342621 4023.506348 389.970947 2098.580811 END IONS BEGIN IONS TITLE=CCMSLIB00016340613 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340613 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340613 SCANS=2208 50.183796 1002.011841 51.911968 978.617981 55.054676 5919.570312 57.070362 16568.021484 67.054596 7010.044922 68.058067 1413.48584 69.070198 18625.15625 70.073341 2212.178955 71.085861 14599.793945 71.861526 1176.04541 72.089104 2348.242676 79.054596 1986.120483 80.010353 1375.197632 81.069984 24474.728516 82.073273 3947.841064 83.08564 13254.084961 84.088852 3954.442383 85.101181 9522.036133 85.200111 1205.856323 86.096474 394038.0 86.166084 1386.704956 91.053993 1821.997803 93.069771 6729.86084 94.073189 3027.635498 95.085503 39578.894531 96.088989 6283.530762 96.898628 1308.117432 97.100945 12066.256836 98.104698 1540.07019 105.069901 4875.345703 107.085579 10411.549805 108.08873 4490.04541 109.101105 23172.537109 110.10437 5241.684082 111.117188 6723.549316 112.120049 2155.354492 119.085594 4781.281738 120.088562 1601.833862 121.101135 9512.485352 122.104507 5095.392578 123.116867 9945.753906 124.119926 4112.995117 125.132774 2389.85376 126.135384 1749.343994 132.101807 268529.4375 133.10144 6824.645508 134.104614 3883.796875 135.11676 13359.213867 136.119705 7348.623535 137.132126 5228.214355 138.136353 1826.819092 145.101013 2452.578125 147.116852 9153.046875 148.120331 7851.18457 149.13237 8459.87793 150.136368 7225.076172 151.147598 1273.903687 152.150574 1451.8125 160.121185 2185.1875 161.132309 9391.923828 162.135864 6917.624023 163.147766 5691.915527 164.022812 1311.558105 164.151855 4847.913574 173.131668 1696.874023 175.147995 5746.578613 176.151276 6775.530762 177.163681 5168.575684 178.166489 3266.774414 179.179535 1718.516479 188.151749 2653.778076 189.163605 9170.749023 190.167068 9386.896484 194.198944 2297.925781 201.162674 4540.472656 202.166748 5118.363281 203.178619 3318.873291 204.183014 4260.609375 205.195343 2573.120117 209.208145 1576.012695 215.179153 2855.633545 216.182648 7603.080078 218.1978 2395.731934 230.198608 5361.875488 233.226212 1705.182983 234.229599 5294.025391 243.210022 1713.460449 244.213593 4284.662109 251.186798 1512.128784 256.218781 1452.10791 257.226074 3381.364258 258.230682 6955.199707 259.240479 3210.987793 260.245544 5593.876953 272.24646 1864.364502 274.261017 2474.145264 287.272552 2564.549561 288.277466 4696.056152 314.292572 2554.523682 324.326538 5123.202148 352.32019 2504.474121 370.307922 5048.516602 370.355042 64928.894531 END IONS BEGIN IONS TITLE=CCMSLIB00016340614 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340614 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340614 SCANS=2209 52.281387 1121.918823 53.227276 1119.937866 55.054771 1376.024902 55.172997 1013.137085 57.070435 6245.417969 57.07275 1073.366577 67.054184 1540.555298 69.07019 3442.548096 71.085793 5399.57959 71.502831 1104.519043 81.069954 2250.817871 81.298042 1087.241089 83.085587 2954.455566 85.100937 2874.516113 86.096481 155060.25 88.039299 4561.043945 90.918289 1178.829712 93.568138 1067.701416 95.048988 1315.091797 95.085472 4491.061523 97.101219 1302.539307 109.101013 3182.310547 109.626396 1300.360962 118.319519 1144.8302 132.101822 111425.835938 132.358704 1411.018433 137.132141 1288.441528 142.317276 1279.103027 251.41304 1199.032593 262.058258 1342.59668 324.325928 1744.578369 351.238464 1256.294922 END IONS BEGIN IONS TITLE=CCMSLIB00016340615 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340615 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340615 SCANS=2210 55.054714 7256.092773 56.049934 881.028442 56.081627 684.994934 57.034023 1949.577026 57.070347 20738.753906 58.073704 812.498169 60.044819 1477.427734 62.060478 20671.896484 65.917923 698.036987 67.05455 7642.009277 69.070206 17615.691406 69.230591 611.907043 70.065445 1375.762329 71.085846 16889.537109 72.08107 30480.787109 73.084465 1046.087402 78.037178 1540.120972 79.054405 1176.980103 81.067757 1036.426147 81.070091 16378.799805 82.073395 1242.997437 83.085693 12398.889648 85.028374 1009.556519 85.076195 4282.335938 85.101364 9966.416992 86.060143 17559.085938 86.07563 902.292603 86.096565 498522.84375 87.093704 1196.196899 87.099876 20879.728516 87.102516 879.446167 88.932556 784.983887 91.054848 696.759705 91.057426 1458.812378 93.07003 3138.846436 95.085625 21085.011719 96.089035 1175.167603 97.101379 7381.720215 100.075821 30546.412109 101.079193 1325.335327 103.039146 4906.17627 103.086777 7791.841797 105.070168 1814.752686 107.085732 3119.388428 109.101357 12400.926758 111.117035 1545.528564 113.506149 833.114319 115.075668 5241.117676 118.08651 25226.041016 118.631714 946.026428 119.085846 1829.419312 119.089714 967.138245 121.101494 4254.255371 123.117241 7039.116699 129.054886 806.005676 130.795563 745.79071 132.102371 353841.34375 133.100983 2317.8125 133.105667 24589.011719 135.117157 3946.734619 137.132721 1278.002197 143.640442 748.128357 147.117203 4394.122559 148.12059 1378.585327 149.095993 1328.277466 149.132416 1366.813721 151.147858 1450.546875 159.116806 921.264771 161.132935 2703.950684 165.091187 15644.03418 166.094788 925.816223 175.148331 1029.033936 178.625366 836.48761 182.403442 835.674194 219.137955 726.186462 232.322174 1002.059814 239.237289 976.4104 239.79277 873.327026 252.268311 6000.93457 254.475082 836.664795 272.199188 735.087158 280.263733 3119.589355 282.279816 1848.350586 285.00943 1137.459961 310.310394 3001.526367 311.295074 12894.02832 311.312347 1283.343872 312.298279 4332.704102 324.326111 9402.152344 325.330475 921.095154 328.321777 4508.335938 329.323975 1900.645386 352.321472 1505.548462 369.298035 1863.223755 369.34964 2727.013916 370.313354 4367.447754 370.332306 4065.111328 370.369965 5548.657715 370.404449 1303.043335 371.294159 1735.816772 371.335999 1026.135498 385.18515 875.987915 END IONS BEGIN IONS TITLE=CCMSLIB00016340616 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340616 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340616 SCANS=2211 54.298046 1255.490845 55.054546 1844.777344 57.070312 30542.599609 60.523861 2115.474854 62.898228 1083.641235 67.054558 8734.855469 69.070129 24336.054688 71.085762 22959.533203 71.50071 1457.964111 72.081001 16235.044922 74.904213 1371.039062 81.069984 20554.632812 83.085602 13449.199219 85.101303 18955.349609 86.06015 2203.550049 86.096451 922739.8125 87.099724 20551.943359 89.0597 59130.605469 89.065422 1970.958984 91.876366 1213.254395 93.070206 2579.17749 95.085426 30588.441406 97.100952 3280.083008 104.070564 1435.449829 105.069954 1344.713501 107.085411 2099.254883 109.10125 20707.371094 111.117233 2389.014648 112.092628 1451.920898 118.086563 12520.686523 119.085373 2128.663574 121.101074 1989.536377 123.116737 11307.374023 125.586288 1330.21167 132.101822 573702.6875 133.085831 28523.005859 133.105637 15286.62793 135.116592 5606.487793 136.120865 1754.781494 137.132309 2266.753906 147.116348 11169.173828 149.132553 2465.686523 149.629318 1342.834595 161.132736 8011.965332 163.146423 1611.976685 177.112183 4916.86377 184.888916 2916.648438 187.148178 1644.312134 188.234024 1335.696655 210.56723 1441.801392 227.912781 1393.598999 231.335541 1292.680054 324.324646 16850.09375 352.322632 2614.256104 369.352295 8779.875977 371.239349 5600.273926 END IONS BEGIN IONS TITLE=CCMSLIB00016340617 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340617 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340617 SCANS=2212 52.929352 616.846985 55.054779 4153.245605 57.070435 11736.223633 60.242882 592.25592 67.05468 3514.412354 69.070244 8857.486328 71.085747 9260.694336 71.605072 747.431885 72.080963 9551.006836 73.047226 1067.555176 79.054367 710.312744 81.07016 6719.277344 83.085869 5353.919434 84.193367 686.256592 85.101234 6705.340332 86.06015 3294.679443 86.096512 314940.0 87.099724 14357.429688 87.10244 1194.015381 91.057487 3141.286865 91.912781 1358.706177 92.067604 730.484436 93.069992 1068.128784 95.085587 9682.459961 97.10128 4580.32666 100.07579 93678.765625 101.079369 6087.306641 101.983887 682.437927 103.03923 926.515259 109.101677 7098.813477 114.010376 746.867798 114.091827 1394.927124 115.075485 20819.269531 118.086296 4153.144531 121.101212 1099.193481 123.116928 3610.701904 124.714516 882.989014 132.102341 216577.0 133.106064 11902.827148 137.132477 1297.062622 165.090622 5499.883301 176.068375 817.235291 206.064819 742.564209 215.618179 824.395508 236.831909 757.674377 238.3918 748.200867 257.897644 840.652161 266.417572 796.701843 285.009521 1143.113159 286.149323 840.926147 311.295471 3383.661865 311.313721 864.961975 312.298157 837.388062 324.326721 3817.714111 325.32901 1035.294067 335.295288 901.776978 370.301422 4130.921387 370.331848 4520.550293 371.33432 1118.673462 END IONS BEGIN IONS TITLE=CCMSLIB00016340618 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340618 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340618 SCANS=2213 54.282013 662.170166 55.054783 4026.03418 57.033997 4410.967285 57.070419 16520.71875 58.073723 740.281555 60.044895 3670.35083 60.081314 1863.425293 62.060505 9668.779297 64.27755 664.171448 66.037033 637.194763 67.054642 4407.922363 69.07029 15728.862305 69.199074 688.729675 70.065468 1289.05957 70.073463 673.945801 71.085876 13303.350586 72.044846 1109.33252 72.081146 24185.931641 73.02874 3158.49292 73.084488 1042.554199 78.037346 1654.725952 79.054276 768.333679 81.070114 12689.772461 83.085777 9449.222656 84.089142 734.141235 85.028587 9420.448242 85.076225 3042.685303 85.10141 8810.988281 86.060303 13313.149414 86.096626 301548.6875 87.099991 14445.851562 88.075783 2973.132324 91.057426 819.887634 93.070045 1513.666504 95.085693 20981.542969 96.089058 1441.928223 97.065216 837.147583 97.101379 8045.260254 100.075813 4111.402344 101.450912 837.35083 102.412971 744.702026 103.03923 7042.842773 103.086899 7931.593262 103.107079 826.179321 104.473396 619.134949 105.070114 2985.700928 106.086487 1097.282959 107.085709 3002.421875 109.101501 15712.929688 111.044357 1292.085205 111.117126 3662.334717 114.091614 1050.859985 116.071182 1210.218872 118.086624 17920.742188 119.085884 3292.235107 121.101669 5477.566895 123.117409 8375.960938 129.055115 1535.727051 132.102463 170198.921875 133.101425 1622.110596 133.105759 12341.816406 134.105225 784.55481 135.117432 8920.390625 136.120804 1017.816162 137.133118 1771.081909 145.101669 1126.314209 147.065552 995.548401 147.117218 8839.259766 147.505692 767.707092 148.120621 909.638855 149.132751 3664.60791 151.148605 1599.506836 159.116974 1438.965454 161.132919 6174.835449 162.13623 979.93219 163.111908 971.077393 163.148193 3894.541504 165.091553 6008.527832 174.340256 738.568481 175.148621 1471.669556 189.16478 1450.363281 191.179626 860.700317 213.127563 902.6698 215.179459 1057.045044 219.211243 946.883972 233.226944 945.872559 245.041885 772.500488 252.268692 5349.787598 280.263947 1662.140869 282.279327 1816.299683 283.263519 11468.572266 310.310852 5591.104004 311.294952 29308.589844 311.313293 1539.638184 312.298096 7195.749023 324.326324 32253.701172 325.330078 14157.893555 328.321625 3356.627441 329.32431 1309.354614 352.32196 1005.170837 357.627441 1017.471436 369.299164 1607.838013 369.352692 6972.283691 369.384552 15885.62207 370.314209 2854.778076 370.333313 1337.002686 370.370453 11150.027344 370.388336 3159.817871 370.405731 3149.807617 371.367706 4102.341797 372.312164 1256.105103 372.345062 7410.953613 END IONS BEGIN IONS TITLE=CCMSLIB00016340619 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340619 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340619 SCANS=2214 81.070114 7410.150391 83.085793 5399.113281 85.101341 6782.128418 86.096573 376319.59375 92.484383 1156.865845 95.085747 12117.135742 96.548973 1122.485474 97.101273 1826.317627 100.07563 4874.188965 109.101189 9330.84082 118.086433 5002.825684 123.116608 1647.516602 132.101959 304117.6875 154.077286 2311.220947 155.081116 2546.336914 196.933426 1607.003174 197.973068 1171.151733 214.944595 1510.55542 275.986603 1371.660522 324.325958 6484.854004 325.257111 1381.858521 335.295593 4952.605957 352.318909 1791.413818 370.027069 32411.521484 370.344574 4799.036621 371.020691 1891.800537 END IONS BEGIN IONS TITLE=CCMSLIB00016340620 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340620 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340620 SCANS=2215 57.070339 6866.412598 67.054588 4891.381836 69.070343 2791.940674 71.085922 4927.034668 72.080833 1642.212891 72.60244 1036.139404 81.069984 7710.251465 83.085747 4480.187012 86.096474 71256.296875 93.070175 2280.222656 95.085564 6881.624512 97.065178 1286.168457 97.101646 3626.706299 107.085884 2072.458008 109.100967 2577.939941 109.115021 1095.260498 121.101143 5698.00293 132.101883 44503.277344 133.105972 1194.515625 135.11676 4435.474609 138.476135 1134.207642 149.132446 2387.068115 175.668396 1095.350586 213.572601 1295.977051 261.258423 4525.971191 279.266113 1639.09314 368.69693 1437.771851 371.308533 1434.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016340621 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340621 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340621 SCANS=2216 50.506557 911.286316 55.054604 9185.646484 55.833073 1293.425781 56.04958 1202.748169 56.978817 1316.668701 57.070335 48376.230469 58.065422 2346.230713 58.073555 2523.716553 59.060738 6158.864746 60.081146 12272.827148 60.522625 1708.315552 60.525249 1430.679443 61.272366 1349.011353 67.054604 18414.591797 69.070183 51042.09375 70.073486 1555.444824 71.085785 49494.152344 72.081001 14180.014648 72.088989 2694.891113 74.096664 2103.48584 75.780159 1139.560913 79.054321 3006.718994 81.069954 49117.863281 82.073082 2238.061279 83.085617 28753.183594 85.028458 84415.914062 85.064728 2257.325439 85.101295 30387.537109 86.096436 1655618.625 87.094078 4109.483887 87.099693 104002.265625 91.057701 12234.65332 93.069687 14578.736328 95.08548 70692.5 95.091606 1846.441772 96.088852 6047.13623 97.06469 2790.355957 97.101158 14217.360352 98.104454 1673.286133 101.06012 1529.99231 105.069977 8110.200684 107.085449 16872.21875 109.10128 43697.386719 110.105225 1737.672729 111.116737 5896.537598 115.075233 12393.859375 116.069511 1259.920776 118.086296 10721.143555 119.085487 9515.192383 121.100975 19307.398438 122.104538 1253.19751 123.116798 13838.881836 129.091354 1947.140869 131.085861 3033.704346 132.102051 1048745.25 133.105972 68628.140625 134.105896 3114.372559 135.080139 2287.324707 135.116898 26992.605469 137.096512 6103.131348 137.132736 7492.174805 141.09111 1594.932861 145.101212 7496.820312 147.116638 16414.115234 149.096252 5915.913574 149.132462 18131.003906 151.147995 1740.00708 154.639755 1396.678833 155.403976 1381.696533 157.102188 2239.365723 157.882294 1469.565674 159.11647 6487.883301 161.095657 1313.451172 161.132248 21530.703125 163.112244 2610.282471 163.147415 10469.667969 165.091003 21084.732422 165.128738 1263.736206 166.09436 1519.499512 171.118057 1351.006104 173.132523 5856.661133 175.111877 2407.225586 175.148071 12457.09375 176.150894 1931.815796 177.127487 8266.15332 177.16391 5073.817871 181.122665 6388.949219 185.132858 5628.908203 187.148224 7362.663086 189.127747 2750.064941 189.163864 9904.875 191.106079 1604.766235 191.144104 2316.538574 195.138412 2528.754883 201.163376 11299.984375 203.143433 6009.842285 203.179749 8883.442383 205.123016 1585.421021 205.225998 1555.294189 207.138428 1981.870117 209.153961 5843.219238 211.148209 8359.991211 215.179657 19785.460938 217.195602 1410.578613 221.153824 2556.962158 225.163834 2602.19458 227.92424 5387.783203 229.158173 8161.808594 229.194397 9987.603516 235.168686 14237.470703 237.184509 1621.036621 239.236481 6203.769043 243.174088 2455.134766 243.210541 6014.197754 248.021896 1579.782349 249.184219 3259.010254 261.183807 10203.911133 275.19989 2642.552979 277.215424 2090.105469 285.010498 3010.084229 289.214966 9953.461914 313.236786 1705.934082 318.490967 1483.677734 321.256561 12212.375 324.325287 24542.84375 325.327728 6965.819824 339.267609 11082.459961 352.32254 1694.92041 369.296844 8391.96875 369.42688 1474.707764 370.292419 14998.496094 370.332672 7116.945312 371.294769 83352.632812 371.331421 3931.968994 372.306244 31016.564453 END IONS BEGIN IONS TITLE=CCMSLIB00016340622 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340622 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340622 SCANS=2217 53.852608 666.753601 54.029221 585.34375 55.054829 931.72406 56.161385 619.525024 57.070282 5242.282715 59.12318 568.111023 59.359756 617.69989 61.263607 594.467346 61.662613 611.877075 67.054482 1271.303101 69.070114 3711.123291 71.002342 665.981018 71.085838 3686.460938 72.08107 2769.124268 80.423042 633.561462 81.069969 3151.860107 83.085571 2839.099365 85.101288 2656.099121 86.060234 1255.326294 86.096596 124216.507812 87.099823 4675.860352 91.057571 2892.4104 93.070076 778.863464 95.085724 4780.075195 97.101372 1424.598877 100.07589 3716.278809 103.038826 3319.280029 108.644753 769.532227 109.101173 1485.725586 118.087013 997.369934 121.101318 909.896606 123.117035 959.394348 124.903763 667.514954 132.102463 84698.171875 133.105453 4276.030273 138.455078 690.188538 146.0457 786.53064 149.096756 921.118652 158.392715 737.269836 164.063644 741.611816 165.091171 2677.165283 181.25499 773.567871 239.237396 978.639343 252.268066 2942.938965 272.641693 756.839783 273.974548 832.99353 280.264099 1105.739624 285.009766 948.980347 288.936035 725.158752 300.929291 742.064209 317.742065 793.184998 324.326996 2497.281738 370.301788 869.954041 END IONS BEGIN IONS TITLE=CCMSLIB00016340623 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340623 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340623 SCANS=2218 53.615517 9860.658203 54.19545 9134.30957 55.054707 58741.253906 56.050011 11111.201172 57.070343 534196.1875 60.235748 10180.765625 60.522572 14805.689453 60.525188 19824.742188 67.054672 171888.453125 69.070221 621489.5625 70.073524 13901.56543 70.228226 9694.489258 71.085838 364663.53125 72.415825 10972.892578 81.070015 366225.875 82.073326 12682.929688 83.085655 349725.53125 85.065002 9525.038086 85.10128 243861.546875 86.096489 21199672.0 87.093781 40539.128906 87.099701 633152.125 95.085503 549674.25 96.088959 19232.335938 97.101234 199469.125 104.957169 10061.958984 109.101189 284529.09375 110.104721 13570.869141 111.117157 90942.554688 123.116753 132168.109375 125.132347 20297.373047 132.101898 13642815.0 133.105362 490568.4375 137.132462 70142.273438 151.147263 12899.199219 165.163803 18091.033203 199.782593 10322.056641 221.225525 12108.118164 227.921341 18477.941406 324.325653 350229.78125 325.329163 59299.957031 352.320709 60918.960938 370.285889 16996.970703 370.330597 154439.6875 371.33432 21326.853516 END IONS BEGIN IONS TITLE=CCMSLIB00016340624 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340624 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340624 SCANS=2219 54.075191 562.70105 57.063126 604.441101 57.070526 5822.0 67.054466 689.634888 68.490639 677.624634 69.070084 6222.41748 71.085861 6655.53125 71.183701 607.264404 72.081055 3243.467529 73.046974 1397.473022 76.038368 648.476868 81.070297 2603.99585 83.085556 1671.121338 83.607727 629.719238 85.028717 1325.227173 85.101273 4059.594727 86.060211 1300.000854 86.096573 183694.46875 87.099792 9863.905273 91.057549 3535.44458 95.085693 6219.948242 100.075867 894.648376 103.039299 1475.331177 104.794167 676.51355 107.085953 828.846863 109.101151 1011.361389 110.282356 789.130127 111.116989 939.066895 118.08638 1569.716187 121.101295 969.468201 123.104698 657.400574 123.117012 1186.32373 126.408752 769.308472 132.102417 103322.75 133.105301 4822.212402 165.09111 6266.316895 165.380234 696.355652 194.027405 837.633667 211.610611 730.403625 252.269897 1409.515503 274.512939 905.254333 285.009705 3390.000488 324.326935 1320.510742 355.073547 948.227539 370.298309 1405.859863 END IONS BEGIN IONS TITLE=CCMSLIB00016340625 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340625 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340625 SCANS=2220 79.054977 3240.390625 81.070602 48955.835938 81.549263 2899.72583 82.8946 2888.770508 83.086197 35755.578125 85.10186 50270.882812 86.060806 8670.905273 86.097099 2555632.25 87.969505 2708.766357 94.448746 2794.933838 95.080956 2631.794434 95.086166 78464.351562 97.101639 25609.546875 100.076271 105203.78125 104.071602 4919.890625 105.07019 3247.251465 107.085876 2739.790283 109.101608 38268.882812 111.117409 8111.361328 114.09227 4172.069824 115.076035 23238.255859 116.071373 2977.706543 118.0868 26564.080078 121.101425 3687.005127 123.117104 15012.191406 125.132675 3462.398193 132.102173 1939102.125 135.116745 3226.812012 137.132538 7917.723145 138.83075 3173.130615 151.148987 4071.82251 154.123352 9618.5 157.359024 3272.342041 157.532394 2859.285645 186.148468 14287.383789 221.226547 4449.108398 227.923553 7161.107422 233.542145 3236.93457 239.23732 11158.8125 257.64093 4385.61377 265.698486 2884.045654 282.280548 4043.781494 296.294525 42995.277344 300.016449 2982.673096 310.310089 9101.805664 324.326111 61553.503906 331.241486 2893.165771 352.320038 21082.490234 352.358673 8554.611328 370.270782 4161.893066 370.332672 47576.425781 370.382294 4562.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016340626 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340626 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340626 SCANS=2221 52.707527 922.707886 53.023762 900.198425 63.027187 892.974915 79.063797 933.428894 86.096527 11196.847656 86.609505 1078.814331 87.467842 1150.771851 97.891312 1156.145142 102.020523 1052.240112 132.102097 7153.358398 END IONS BEGIN IONS TITLE=CCMSLIB00016340627 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340627 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340627 SCANS=2222 53.161697 590.928711 55.05476 3129.320801 57.034019 2993.157715 57.070393 12000.801758 57.472301 591.367737 59.63266 686.75 60.04488 4282.624512 60.081295 1716.337524 62.060513 11852.316406 64.642433 682.25 67.054626 5807.501465 69.070274 12727.634766 69.128754 880.420959 70.065514 1484.730591 71.085861 13039.573242 72.081093 15887.505859 73.028809 1787.29187 76.227623 842.989502 78.037254 1092.969971 81.070084 7459.140137 83.085716 7454.319336 83.91111 759.979248 85.02845 971.216309 85.076263 3249.12915 85.101311 7568.352539 86.060204 11535.238281 86.096603 363677.65625 87.099945 18840.964844 89.059441 744.608215 91.057404 3611.281738 93.070236 1316.231689 95.085678 14958.473633 96.088921 945.350586 97.101395 4458.713379 100.075829 14723.077148 101.059761 1320.55481 101.07917 752.540649 103.039192 5236.665039 103.086777 4827.429688 107.085701 1326.286621 109.101509 9356.226562 111.044884 694.01355 111.117081 989.023804 114.091957 1346.624512 115.075752 4096.691895 118.086555 11835.900391 119.090157 1005.2052 121.101639 1613.703613 122.683823 751.070923 123.117218 4648.592285 129.055267 4051.602295 132.102417 238638.921875 133.105759 17170.679688 135.117233 805.148132 137.132889 1472.616089 147.065643 1513.605835 147.117294 963.208984 149.132675 1051.912598 151.148834 751.453186 165.091293 7149.842285 165.371765 769.071655 177.091522 893.846008 179.202255 873.049683 191.107559 1073.483643 252.268845 5115.435547 280.263855 3073.279297 282.280487 1042.681641 283.262665 841.288757 310.772186 761.470276 311.294495 1277.572998 311.313873 1097.430298 324.326935 8373.729492 325.329712 3360.944092 328.321686 1406.479004 329.325867 1491.868896 352.32132 1044.091675 369.387817 1000.927185 369.428833 28060.585938 370.314301 1062.055542 370.333435 1772.211914 370.405273 3884.200684 370.43222 7544.735352 END IONS BEGIN IONS TITLE=CCMSLIB00016340628 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340628 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340628 SCANS=2223 50.849827 782.133545 51.787743 639.46521 53.002762 937.822998 55.054802 6078.342285 55.958138 750.359497 55.977787 719.157349 56.979607 857.018738 57.033989 7005.148926 57.069065 1746.533081 57.070408 34819.917969 58.065506 728.833801 58.07378 968.697937 59.049713 682.433472 60.044846 4907.809082 60.081329 811.854736 60.524014 3596.891846 61.663231 748.66333 62.060532 12819.605469 67.054665 11588.037109 69.070274 33439.285156 69.814407 772.040649 70.06546 1805.235962 70.07357 1028.119507 71.085876 30070.507812 72.044746 1361.432739 72.081154 17951.884766 72.089203 1209.035889 73.028816 964.342346 73.065056 1041.620728 75.044304 911.981873 75.514046 769.044922 78.03714 2093.063965 79.054321 1106.685425 81.070107 19851.900391 83.085747 14971.304688 83.526505 778.150024 84.089256 1354.097656 85.028534 4144.943848 85.076256 6203.303223 85.101379 15909.143555 86.060211 22452.822266 86.096573 1001425.9375 87.063507 1527.302246 87.093636 1851.762207 87.099899 61085.464844 93.069893 1563.962402 95.08564 31561.347656 96.089027 1790.338013 97.101341 10186.945312 100.075813 49071.179688 101.079201 2058.329834 103.039192 12000.638672 103.086731 9164.329102 107.085831 3347.949219 109.101509 19801.507812 110.104805 1532.597168 111.117195 2013.83374 114.091522 1428.435547 115.07576 10612.936523 118.086571 15050.735352 119.085861 1757.044678 121.101395 1658.756104 123.117088 4313.636719 125.132935 1023.573608 129.055008 2097.025391 129.213593 778.458984 132.102432 644520.8125 133.100632 1739.951538 133.105682 38683.460938 135.117157 4514.439941 137.13295 4256.087402 137.870865 852.214905 147.117279 4092.237061 149.096542 1498.587402 149.132812 1420.301025 151.148743 790.305481 161.132812 1500.419678 163.147873 1248.817261 165.091263 19606.605469 166.094498 996.908264 175.149155 1048.716675 177.0914 3372.102783 177.488968 874.338379 180.919266 883.213562 191.107941 1112.370605 203.107468 1001.984619 205.122742 1216.851685 227.915817 1034.119751 239.237061 1589.009399 252.268829 10045.748047 264.268127 926.956421 269.476837 868.3479 280.263672 5163.416992 282.279175 1438.723267 310.311127 1759.276123 311.295258 7931.06543 312.298615 1672.545654 324.326385 14891.329102 325.329742 1843.160156 328.321045 3745.393066 329.324432 1285.517944 331.190704 1186.47522 352.32074 1319.307617 369.298553 1067.289307 370.297333 1093.580322 370.332947 8589.638672 370.370087 1381.621704 370.40506 1116.304565 371.296082 2050.469727 371.334808 1902.275269 372.311371 1734.285156 END IONS BEGIN IONS TITLE=CCMSLIB00016340629 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340629 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340629 SCANS=2224 71.085617 1733.49585 84.891182 1507.647827 85.10128 1422.725098 86.096436 65325.011719 118.714203 1380.236572 120.174934 1469.001587 132.101807 35845.214844 242.295303 1556.918823 END IONS BEGIN IONS TITLE=CCMSLIB00016340630 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340630 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340630 SCANS=2225 53.898769 1315.458374 55.05468 16116.550781 56.049889 3117.898926 57.057606 1836.083984 57.070328 157182.09375 58.06554 3299.025146 58.073605 4071.291748 59.060825 3032.271973 60.081181 9619.702148 60.522392 2198.870605 60.525143 4518.062988 67.051216 2092.106934 67.054588 41318.710938 69.07016 150149.546875 70.073479 7962.452637 71.085777 137445.09375 71.088921 2362.103516 72.081085 28280.095703 72.088982 7853.898926 74.09655 7387.768555 81.069992 80381.25 82.07309 2453.794434 83.085632 65459.511719 84.089012 3139.73291 85.028465 52851.8125 85.101311 95334.835938 86.096451 5431414.5 87.093803 19326.580078 87.09964 329125.9375 88.10321 3423.912598 91.057419 13363.710938 95.085487 144798.640625 96.089066 12526.058594 97.101341 33252.054688 98.104393 2608.897705 99.080849 2082.016113 99.116554 3612.454834 107.084969 3062.065674 109.101242 70633.40625 110.104607 6610.320801 111.116867 8850.53125 115.075012 2431.490479 118.086502 21086.916016 121.100639 3437.981934 123.116943 25764.242188 125.132072 2553.032471 132.102066 3285876.5 133.105576 230413.046875 134.106949 7152.133789 135.116501 3236.681152 137.132584 9530.755859 149.132919 2786.580566 151.148819 3060.096436 165.09137 14149.12207 165.163849 2130.468262 179.227524 1722.182983 239.237518 17161.890625 285.010376 3649.822998 324.325592 70351.507812 325.328369 20907.898438 352.31955 10609.466797 353.322784 3165.231445 369.296143 7069.502441 370.293518 9816.946289 370.336365 17287.949219 371.293182 5484.52832 371.334106 12641.174805 372.307373 10614.138672 END IONS BEGIN IONS TITLE=CCMSLIB00016340631 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340631 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340631 SCANS=2226 81.070503 207449.21875 82.073898 7668.623535 83.086205 154073.09375 85.065308 10665.408203 85.10186 272061.1875 86.060806 42723.890625 86.097008 14636869.0 87.094208 63530.277344 87.100227 837401.875 88.826622 9216.009766 95.086029 441879.75 96.089401 35569.875 97.101761 75956.648438 98.104988 9161.344727 99.687927 8397.294922 109.101532 198592.0625 110.104446 11623.641602 111.117393 19925.738281 118.086845 10217.769531 123.116875 74453.28125 132.102036 11606947.0 133.10553 903369.5 134.107101 38001.324219 137.13298 40369.996094 144.928146 11121.729492 159.050766 9515.210938 165.164719 10729.40918 221.227631 10701.822266 226.890274 8669.769531 227.92189 19516.945312 239.237137 58768.515625 257.64093 10042.455078 324.325928 158580.046875 325.328522 37410.636719 352.320648 41957.8125 370.331848 147548.171875 371.334167 32919.246094 END IONS BEGIN IONS TITLE=CCMSLIB00016340632 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340632 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340632 SCANS=2227 50.422955 570.636902 51.465881 607.270813 55.054787 5274.433105 57.034023 3599.735352 57.070408 13960.172852 59.994869 642.098938 60.044922 1848.966919 62.060539 11679.926758 62.424885 573.625 63.065086 664.993591 67.054611 6624.94873 69.070221 12014.110352 71.085876 11108.490234 72.081123 20865.005859 73.028625 1087.965942 73.084404 740.145874 78.037254 1395.986328 81.070053 10968.652344 82.07338 771.730042 83.085701 10481.423828 85.076195 1317.494751 85.101295 6935.124023 86.060196 9103.617188 86.096573 312400.53125 87.099892 16537.517578 89.060112 932.339966 93.069977 3379.477295 95.085663 15188.082031 97.101357 7590.225586 100.075821 14309.699219 101.05983 948.132996 103.039284 5436.754883 103.086746 3637.681885 105.070099 915.965454 106.073685 815.711731 107.085815 3089.116211 109.101479 9698.954102 111.117104 965.44458 115.075516 1856.452637 118.086563 17183.070312 119.086037 1145.289185 121.101631 4324.098633 123.11702 5329.383789 129.055099 3841.068359 132.102417 194642.90625 133.101715 1658.744507 133.10582 10230.760742 134.105667 831.757263 135.117294 4395.021973 137.133133 1453.775635 139.075378 759.312378 145.34465 688.11438 147.065598 1076.548218 147.117233 3026.779785 149.133057 1574.234863 161.132568 1441.401489 163.14827 1038.515381 165.0914 4979.557129 175.148285 817.533508 189.164978 1065.440918 194.098373 916.673523 252.268814 7785.286133 261.182709 740.505737 265.919891 767.545654 280.263611 1493.665894 303.604736 777.53717 306.500702 792.571716 310.310516 3517.687256 311.294739 15691.485352 312.298553 1875.917236 324.326385 4253.46582 328.321045 1854.367798 329.324921 4034.121582 352.321198 943.010437 369.297302 1605.195679 369.350952 3475.805908 369.428894 17837.789062 370.332611 3418.644287 370.368347 4520.544434 370.405853 1686.867188 370.432434 4562.178711 371.33548 1189.384277 371.371399 1570.312012 END IONS BEGIN IONS TITLE=CCMSLIB00016340633 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340633 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340633 SCANS=2228 51.559937 800.374512 54.300262 908.430054 55.054684 1602.46167 57.070343 16341.008789 58.065498 6463.347168 59.060768 30544.865234 59.063522 2093.564697 60.081177 8803.916016 67.054474 2005.578491 69.070152 14045.285156 69.567055 932.494446 71.085762 12790.830078 72.08094 6859.990234 73.046875 1332.950195 74.060272 1808.56897 76.586441 1180.319946 79.699181 921.552368 81.069893 9878.470703 83.085526 5854.056152 85.028496 62463.058594 85.076019 1727.98584 85.101242 7842.661133 86.096481 403470.9375 87.093773 2183.206787 87.099648 23848.556641 90.11644 971.870789 91.057404 8188.52832 95.085533 16768.289062 97.101265 4268.915527 100.075645 1926.921143 107.085457 1608.15332 109.101387 8407.394531 111.116859 1217.397461 112.086945 2348.902344 115.075287 1168.135864 118.086266 1604.265137 121.101219 4505.417969 123.116722 2187.742188 132.102097 242045.9375 133.105667 17509.554688 135.11734 1549.576538 138.102097 1551.681763 150.102707 1280.278076 155.104492 1130.065186 161.131714 1500.713501 165.09079 8729.0 172.898483 1062.991699 189.163101 1265.469849 245.398682 1318.210693 285.007599 1659.115356 313.235199 1784.143066 324.324493 5769.701172 355.069427 1469.95166 369.298187 7972.894531 370.295044 14441.100586 370.333801 1412.580566 371.293884 5377.520508 372.310699 11971.275391 END IONS BEGIN IONS TITLE=CCMSLIB00016340634 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340634 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340634 SCANS=2229 50.167118 640.940613 55.054768 11613.814453 56.049942 1047.454346 57.03397 9666.645508 57.070389 47093.625 58.065659 1387.995728 58.073734 958.299255 60.044872 11063.639648 60.081211 1131.212646 60.524029 3461.339355 62.060497 28089.777344 63.772919 775.048157 67.054626 14575.558594 69.070251 40220.875 69.701805 877.025085 70.065491 6248.34082 70.073624 1849.324951 71.083923 1149.684204 71.085869 32166.955078 72.044678 1359.054565 72.081123 52735.464844 72.089287 1708.164185 73.028702 4004.811768 73.084496 1047.137329 78.037094 1138.811646 79.054535 1195.497925 81.033875 852.75647 81.070114 24798.863281 81.652534 786.220581 83.049225 872.512573 83.085732 20494.074219 84.089104 854.568237 85.02858 10970.328125 85.064873 927.597168 85.076286 1953.424072 85.101387 18262.410156 86.060219 15141.162109 86.096596 925189.25 87.063637 908.706848 87.093658 3275.5354 87.099945 44482.027344 89.059708 1094.072021 90.953873 768.234314 91.05439 1372.00769 91.057594 982.672241 93.069931 1834.962891 95.08567 33998.550781 95.088669 1663.180542 96.089027 1799.667969 97.064964 1252.878662 97.101433 13010.366211 100.075821 15812.476562 101.060043 3299.043701 103.039177 21159.824219 103.086899 5774.328125 104.070633 1371.532959 105.070107 1149.974243 107.085754 3667.039551 109.098106 1178.485107 109.101494 22542.244141 110.104797 1008.276855 111.044319 1334.895264 111.116982 3253.123535 113.107109 890.374512 114.091499 1809.742798 115.075829 3738.879639 118.086533 35527.511719 119.085953 1919.651733 119.090004 1775.795898 121.065285 1022.034729 121.101509 3536.889404 123.117218 9573.279297 124.290298 810.378906 129.055023 7765.915039 132.102417 511805.40625 133.10144 2250.597168 133.105774 34408.589844 135.117355 5241.421387 136.042709 812.139832 137.096725 1409.083618 137.133118 3976.074463 147.065475 1795.179199 147.117218 4495.147461 148.120773 985.313965 149.132874 4439.932129 151.148438 1535.558105 159.117111 1039.479614 161.132965 3424.853516 163.148239 1743.980103 165.091354 9693.008789 175.148682 3821.22998 180.767639 851.50769 191.180527 874.297974 206.114487 848.224121 219.410446 875.54657 239.237045 3313.530762 240.241669 842.765198 245.228043 941.479858 252.26886 26520.5625 280.26416 8886.677734 282.27948 1207.953125 283.282837 934.254883 285.009308 1466.840698 310.311279 1848.751099 311.295166 19391.166016 311.312897 2578.006592 312.298828 4772.306152 324.326324 13627.279297 325.330231 3690.732666 328.321564 7223.92627 329.32489 1955.702881 330.319733 962.470337 352.321014 1997.385742 353.325134 1133.271606 369.298248 5586.23877 369.351349 4125.174316 369.429169 4691.246582 370.239166 1360.90564 370.300354 3142.460693 370.332428 4038.491211 370.368317 3778.286621 370.404785 6062.588867 371.408051 1054.514038 372.311493 4627.230957 END IONS BEGIN IONS TITLE=CCMSLIB00016340635 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340635 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340635 SCANS=2230 55.054768 7589.387695 57.034016 3736.613037 57.069016 1039.686523 57.070389 30631.998047 58.065643 3221.838135 58.073746 688.2099 58.177116 794.780823 59.355263 672.008728 60.044872 3737.671631 62.060493 21782.238281 63.063892 821.076782 64.638535 657.394104 67.054665 10918.573242 68.057884 865.300293 69.070251 20662.820312 70.065544 1948.682373 70.07383 858.561951 70.821968 667.436951 71.049377 1019.405884 71.085884 29367.833984 72.081139 22334.455078 72.974297 750.491882 73.02874 4254.458496 73.065269 866.298218 73.084442 1041.421997 74.090385 833.991577 76.346947 677.943909 79.05455 752.84845 79.076454 693.354248 80.334 705.06012 81.07016 22679.916016 82.073547 1145.55481 83.08577 13363.177734 85.028564 5155.953125 85.065117 950.87738 85.076233 18122.232422 85.101387 12818.698242 86.060219 52909.03125 86.096611 422159.5625 87.063568 3118.124512 87.097603 1363.021362 87.099991 22859.685547 88.075829 9323.699219 91.054382 845.019409 91.057411 1520.935669 91.91201 1149.489868 93.07003 4387.020996 95.085663 32513.337891 96.089043 1582.786865 97.064949 1212.772461 97.101387 13335.326172 98.104843 1118.546875 99.117294 875.432251 100.075859 43562.988281 101.060036 1412.587646 101.079216 1527.295776 102.055153 1327.799927 103.039261 6771.222168 103.08683 24417.931641 104.070877 1219.464111 104.090179 1152.035767 104.728058 803.719543 105.070328 1825.122192 106.086456 3208.433838 107.085777 6182.291992 109.101479 20279.394531 110.104927 1744.291382 111.04438 858.707947 111.117088 5619.40918 114.091553 1865.38269 114.83429 835.020508 115.075714 6824.041992 116.0709 8698.730469 118.086609 15157.112305 119.085861 2005.829224 121.101555 6409.958008 123.117279 10180.078125 125.13295 1486.621582 128.23204 747.848877 129.055054 3403.104004 132.102432 270606.625 132.591782 863.387024 133.101456 3278.995117 133.105804 12924.927734 135.117279 10028.583008 136.121002 3011.516113 137.13298 4431.108398 145.421768 773.668457 145.697647 672.484741 147.06546 1931.69812 147.11731 9689.033203 148.120926 1362.995361 149.132858 6743.865234 150.135956 914.471619 151.286285 669.184204 155.014679 799.190857 159.117172 1287.127686 161.132675 10794.388672 162.136185 1406.724609 163.148483 3918.508789 165.091248 13943.239258 175.112549 808.772156 175.148773 3199.621826 176.15155 958.143921 177.164093 1788.898682 178.459259 842.951111 179.107468 856.248535 179.17981 862.579102 188.151566 826.294739 189.164215 838.89093 191.217072 752.771057 201.164169 1123.521362 203.179947 3375.476562 205.122711 1150.584595 215.180099 1877.657471 227.010452 796.197388 227.08931 787.14978 229.195801 1037.326294 235.082733 813.008484 239.237244 991.598389 240.171219 818.520386 252.268738 7178.858398 272.237305 1033.339844 280.264099 1857.696411 282.278809 5986.609375 283.263519 42256.890625 283.279572 1555.531006 298.989777 968.28479 309.326294 4250.456055 310.310883 17267.546875 310.328033 2131.50293 311.294983 49746.464844 311.313324 3370.620361 312.298309 9948.293945 324.326202 7633.725586 325.329315 1336.073364 328.32074 4623.370605 329.323975 1778.284058 335.295227 1430.627686 354.336517 1508.503296 354.37384 1321.318237 369.298035 1780.667725 369.352173 9079.013672 370.309692 4530.517578 370.351654 4040.157227 370.369995 23815.523438 370.405334 3452.132568 371.238739 1031.611938 371.29483 1561.157593 371.315735 1371.225586 371.371918 7936.35498 372.32663 1605.781372 372.346954 28430.298828 372.384735 3607.288086 380.688873 868.896851 END IONS BEGIN IONS TITLE=CCMSLIB00016340636 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340636 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340636 SCANS=2231 51.078457 551.290955 52.891617 731.788025 55.054634 1597.429565 55.707653 589.368103 57.070267 11213.810547 59.081161 581.353088 61.742146 651.378113 63.733025 589.337769 67.054482 3348.75293 69.070099 8306.822266 71.0858 10629.882812 72.016106 650.841858 72.081017 5957.453613 73.046997 1133.680908 81.069969 6242.193848 83.085625 5161.678711 85.028732 4409.260254 85.101242 7940.123535 86.060234 3920.270508 86.096588 347461.0 87.099823 15338.983398 87.706688 655.903625 91.057549 6151.246582 95.085747 7960.668945 96.089157 1165.262085 97.101372 4229.078613 100.075981 5991.341309 103.039322 852.488708 108.404549 734.683228 109.1017 5630.850586 112.376389 708.983826 115.075577 712.770081 117.221527 906.99054 118.086403 3875.710938 121.101318 791.093506 123.117035 1601.681396 123.190277 729.469055 132.102448 255309.3125 133.105438 12399.850586 139.343231 769.823669 139.861099 749.51825 149.133026 1056.978394 151.604218 789.761169 155.013214 772.79364 163.112045 994.384827 165.090958 11124.086914 191.107422 843.474365 199.615921 863.718018 205.1241 782.008484 285.009766 1549.883789 303.072296 798.51532 311.295776 1244.547119 324.327362 6386.317871 325.329315 1192.407471 370.298401 1200.002563 371.293945 3289.235596 END IONS BEGIN IONS TITLE=CCMSLIB00016340637 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340637 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340637 SCANS=2232 55.05471 8818.080078 56.979038 1102.283569 57.033966 1239.950195 57.070362 59471.367188 58.07373 3821.594482 60.044823 1184.654419 60.523399 1827.612549 60.524754 1624.093384 61.115112 797.169495 62.060429 10886.515625 62.499554 751.952271 62.819069 778.506226 67.054588 13416.607422 69.070198 59655.640625 70.073608 1665.108398 71.085831 46615.71875 72.081078 46165.636719 72.089218 1855.574341 73.02861 988.702087 74.096649 1797.899048 78.037003 883.071655 81.070053 31617.400391 82.073341 1382.977051 83.085709 22958.945312 84.089188 1760.812134 85.028671 1143.888916 85.076134 5270.611816 85.101311 31553.769531 86.060135 23928.789062 86.096535 1693448.0 87.093559 7583.627441 87.099869 83303.835938 91.05719 1088.876587 93.069839 3652.10083 95.083046 1226.957153 95.085609 52244.296875 96.089043 4546.457031 97.101318 13812.375977 100.075783 57353.054688 101.07917 1252.925293 103.039131 1988.904907 103.08667 9479.755859 104.070755 1116.478394 105.070068 1361.064331 107.085571 1584.873779 109.101433 26693.912109 111.117043 1900.510742 114.091759 1640.01001 115.075623 11597.818359 116.079178 900.486328 118.08651 30676.693359 119.085892 1139.650146 119.089966 1415.69812 121.101372 4698.284668 123.117104 12196.308594 132.102341 972314.375 133.100861 2838.27417 133.105637 62085.070312 135.117157 3660.065674 136.042664 1058.851807 137.096603 1439.909546 137.132935 4330.52002 142.31369 952.349731 147.117172 5752.932129 149.132645 1645.083008 151.148636 1647.640015 161.132706 4924.873047 162.136093 1113.988037 165.091217 27604.132812 165.163681 988.547913 175.075211 1177.673828 175.148605 909.067383 177.091354 1817.910522 182.938049 972.847961 184.925186 1171.141846 191.10701 1209.368652 201.560577 1129.521729 205.122192 1780.998291 207.174057 807.786804 227.922012 4868.108398 234.156265 1127.138428 239.236984 4847.660645 246.584 1144.454346 252.26918 1715.417725 282.279694 4113.369629 310.310516 4298.443359 311.294678 12854.000977 312.298157 1952.339966 324.326508 23001.539062 325.329224 6988.535645 328.322174 1998.709351 329.324463 2095.236572 340.472412 988.313843 349.487488 1002.500671 352.321594 2089.631348 369.297516 5235.709473 369.349518 1953.835815 370.29776 2728.286621 370.333954 7532.418457 370.35144 2288.578369 370.370178 1647.813477 370.404755 1034.476929 371.295532 3932.070312 371.335358 4340.014648 380.485352 897.127075 381.388947 1031.168579 END IONS BEGIN IONS TITLE=CCMSLIB00016340638 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340638 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340638 SCANS=2233 51.771946 967.990417 55.028469 872.535278 57.070755 6731.12793 60.081543 1664.875488 65.333549 883.304626 67.055191 1476.061768 67.635757 881.679504 69.07077 6408.12793 71.086494 6421.031738 72.081566 5235.333008 73.263039 880.272156 81.070702 5793.882812 83.086151 2022.915771 85.028473 27598.472656 85.077156 962.02356 85.101784 1991.053589 86.089203 6650.428711 86.096489 196893.28125 87.094582 1677.300781 87.100647 10266.591797 91.058197 4126.596191 95.085609 9060.530273 97.10186 1247.295898 109.102516 4534.365234 110.036751 1104.251343 118.08744 4195.602051 119.006432 984.672546 121.102585 1643.233765 123.118172 2252.974121 132.092712 6879.500488 132.102127 136046.71875 133.106003 10111.81543 135.118454 1404.994507 146.586426 1078.149414 147.768021 1064.302734 148.121216 1098.203247 165.093246 7707.131348 170.988998 1104.658203 196.123688 1054.553711 205.123856 1038.420044 251.418671 1037.761475 279.300201 1073.042114 296.306427 1095.303101 313.239563 995.49115 324.330902 2416.147461 369.302246 1937.900879 370.303284 7850.515625 370.342896 1568.175781 371.302979 6528.972656 372.310883 7524.875488 END IONS BEGIN IONS TITLE=CCMSLIB00016340639 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340639 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340639 SCANS=2234 53.283035 631.532104 55.054749 8810.974609 55.648888 777.1745 56.049923 4419.565918 57.034073 1003.742737 57.070438 29460.158203 62.060604 1207.866333 66.421196 747.37146 67.053116 678.195618 67.054695 7487.797363 67.915733 821.053894 68.607948 1841.241943 69.07032 19200.039062 71.085762 25877.732422 72.080978 19378.664062 73.02887 1509.993652 73.064964 5875.102051 74.096786 966.679871 76.122665 728.348206 79.054367 960.23999 81.070229 12478.085938 83.049232 831.699036 83.085884 11213.824219 85.101204 13220.230469 86.060158 4893.185059 86.096504 578205.3125 87.093575 1350.947388 87.099739 25854.482422 87.102448 1119.572632 91.057495 2989.901123 93.069992 853.851257 95.085625 23332.085938 96.089073 867.658142 97.10128 4864.542969 99.080513 878.449036 99.302589 932.389771 100.075783 531324.125 101.072746 836.509827 101.079453 23043.671875 103.03923 1840.080322 106.341927 750.875366 109.10157 13086.28418 110.105095 867.716003 111.117477 1213.817139 111.234779 1882.857666 114.091774 8611.078125 115.075462 106151.664062 116.07901 5016.524414 116.475044 795.731506 118.086266 14461.081055 123.116928 3666.962891 129.76268 845.730225 130.670334 798.885681 132.102325 452479.21875 133.100235 1060.008179 133.105927 26389.568359 135.117569 945.929565 137.13324 1285.527588 139.650192 798.106995 144.297775 777.768433 149.096634 861.869141 151.1483 1081.221436 159.440536 1681.852905 165.091019 4569.335938 197.62973 811.473328 239.237183 1052.517578 252.269745 1219.206543 260.175415 932.424194 261.377716 1077.36731 311.295502 3112.845703 324.326111 8464.728516 325.331818 1612.503662 370.298065 1085.825684 370.308197 1293.296631 370.331848 24092.054688 371.334351 6732.597656 END IONS BEGIN IONS TITLE=CCMSLIB00016340640 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340640 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340640 SCANS=2235 81.068634 92.0 85.102036 223.0 86.095924 4190.0 87.097816 200.0 95.084694 272.0 97.099403 110.0 109.101433 246.0 132.101593 4832.0 133.105438 399.0 239.236664 79.0 311.288666 77.0 372.361389 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340641 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340641 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340641 SCANS=2236 50.242962 665.589539 55.054768 6789.141113 56.05006 630.001709 57.034023 5046.04834 57.070431 23602.791016 57.252083 689.955261 58.073746 988.148682 60.044888 1963.29895 60.52409 3498.395996 62.060528 18895.064453 66.149025 692.098511 66.289062 677.786377 67.054626 9218.189453 69.070251 25956.355469 70.065453 1095.938599 71.085876 21592.488281 72.081116 29299.144531 72.083107 1177.700439 72.089119 930.180847 73.028793 898.914368 73.065178 899.920349 73.084595 1003.18689 78.037308 1621.829956 79.054558 1388.71521 81.070114 14502.15332 83.085732 11369.80957 85.028549 2008.664062 85.076286 5383.491211 85.101364 14418.510742 86.060196 15212.813477 86.096596 750765.625 87.063431 856.455078 87.099922 39058.175781 87.102516 1531.621216 90.487167 824.941956 91.057442 1505.99292 93.070023 1720.553955 95.085655 26891.130859 96.088982 1732.86438 97.101326 8297.514648 100.075851 112263.578125 101.0793 5644.804688 103.039192 10976.924805 103.0868 5385.427734 107.085716 3609.762451 108.306381 800.008545 109.101509 14315.004883 111.117043 1766.087524 111.23452 846.000183 114.091728 3534.379639 115.075699 25603.433594 118.086601 23908.449219 121.101639 1680.102173 123.08094 1019.868103 123.11718 6832.363281 129.055344 1382.304077 132.102448 506117.75 133.101105 1745.296021 133.105698 31066.390625 135.117111 1486.483521 136.042969 1285.517822 137.133072 1391.241943 151.148239 1392.470703 159.117065 1184.021484 165.091293 13195.15625 189.164413 947.901978 227.916458 1651.275391 227.926483 841.006592 239.236664 2031.015869 241.011765 826.003479 252.269257 10990.958008 280.263855 3452.145996 282.279755 1611.170044 285.010986 899.939392 309.327179 894.556885 310.311066 1759.625244 310.327606 967.827026 311.294922 4596.001465 324.326813 15623.908203 325.330475 4262.562012 328.321259 5257.712891 329.325165 1633.240601 352.321045 1024.42395 353.322205 1049.588989 369.297821 1615.460571 370.31662 2025.482544 370.33313 7177.612305 370.369751 1222.686523 370.404633 1438.875 371.294739 1358.629395 371.335022 1956.951172 END IONS BEGIN IONS TITLE=CCMSLIB00016340642 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.23) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340642 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340642 SCANS=2237 74.25338 0.0 74.253983 0.0 74.254593 0.0 81.064514 0.0 81.065208 0.0 81.065895 0.0 81.070053 96300.640625 81.07412 0.0 81.074814 0.0 81.0755 0.0 83.079887 0.0 83.080605 0.0 83.081322 0.0 83.085632 103719.773438 83.090057 0.0 83.090782 0.0 83.091499 0.0 85.095573 0.0 85.096313 0.0 85.097061 0.0 85.101532 126456.71875 85.105881 0.0 85.106621 0.0 85.107368 0.0 85.205757 0.0 85.206505 0.0 85.207253 0.0 85.210236 8915.076172 85.213211 0.0 85.213959 0.0 85.214706 0.0 86.054314 0.0 86.055077 0.0 86.055832 0.0 86.060371 23506.597656 86.064163 0.0 86.064919 0.0 86.065674 0.0 86.080826 0.0 86.081581 0.0 86.082336 0.0 86.083099 0.0 86.083855 0.0 86.08461 0.0 86.085373 0.0 86.086128 0.0 86.086884 0.0 86.087639 0.0 86.088394 0.0 86.096725 7710782.0 86.105072 0.0 86.105827 0.0 86.10659 0.0 86.107346 0.0 86.108101 0.0 86.108864 0.0 86.109612 0.0 86.110367 0.0 86.111122 0.0 86.111885 0.0 87.089577 0.0 87.090347 0.0 87.091118 0.0 87.0942 23924.59375 87.099541 428248.15625 87.105736 0.0 87.106506 0.0 87.107277 0.0 90.097061 0.0 90.097878 0.0 90.098686 0.0 90.101929 10085.259766 90.10511 0.0 90.105927 0.0 90.106735 0.0 95.078072 0.0 95.078949 0.0 95.079826 0.0 95.085106 183772.734375 95.091309 0.0 95.092186 0.0 95.093063 0.0 96.083237 0.0 96.084129 0.0 96.085022 0.0 96.089493 13270.986328 96.093102 0.0 96.094002 0.0 96.094894 0.0 97.094437 0.0 97.095345 0.0 97.096252 0.0 97.1017 46523.796875 97.106224 0.0 97.107132 0.0 97.10804 0.0 104.064262 0.0 104.065269 0.0 104.066277 0.0 104.070305 11043.979492 104.074249 0.0 104.075256 0.0 104.076263 0.0 109.092911 0.0 109.093994 0.0 109.09507 0.0 109.101562 106438.679688 109.108177 0.0 109.109261 0.0 109.110344 0.0 111.109276 0.0 111.11039 0.0 111.111496 0.0 111.11705 14911.470703 111.121521 0.0 111.122635 0.0 111.123741 0.0 123.106888 0.0 123.108177 0.0 123.109474 0.0 123.117249 56636.859375 123.123787 0.0 123.125084 0.0 123.126373 0.0 124.252434 0.0 124.253746 0.0 124.255058 0.0 124.260315 10407.226562 124.265594 0.0 124.266907 0.0 124.268219 0.0 132.083374 0.0 132.084808 0.0 132.086258 0.0 132.087692 0.0 132.102097 5983177.0 132.116486 0.0 132.117935 0.0 132.11937 0.0 132.120804 0.0 132.122253 0.0 132.123688 0.0 132.125137 0.0 132.126678 0.0 132.128128 0.0 132.129562 0.0 132.131012 0.0 133.09137 0.0 133.092834 0.0 133.094284 0.0 133.105942 416492.15625 133.116058 0.0 133.117508 0.0 133.118973 0.0 137.123123 0.0 137.124634 0.0 137.12616 0.0 137.133774 14126.015625 137.14035 0.0 137.141876 0.0 137.143387 0.0 239.210693 0.0 239.214203 0.0 239.217712 0.0 239.23526 58001.917969 239.255905 0.0 239.259415 0.0 239.262924 0.0 305.357513 0.0 305.362579 0.0 305.367615 0.0 305.387878 10400.910156 305.407776 0.0 305.412842 0.0 305.417908 0.0 324.283081 0.0 324.288635 0.0 324.294159 0.0 324.321869 124944.9375 324.36145 0.0 324.366974 0.0 324.372528 0.0 325.294342 0.0 325.299927 0.0 325.305481 0.0 325.327728 13549.921875 325.350525 0.0 325.356079 0.0 325.361664 0.0 369.245758 0.0 369.252472 0.0 369.259216 0.0 369.299591 60350.226562 369.333252 0.0 369.339996 0.0 369.34671 0.0 370.25058 0.0 370.257355 0.0 370.264099 0.0 370.291138 14101.804688 370.331696 43252.859375 370.365509 0.0 370.372253 0.0 370.379028 0.0 398.980286 0.0 398.987854 0.0 398.995392 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340643 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.23) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340643 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340643 SCANS=2238 50.540291 740.380493 53.002701 779.684021 55.054741 18162.794922 55.813763 854.008118 56.050014 3749.741455 56.979126 1067.763184 57.034 9054.267578 57.070408 62069.808594 57.071823 2013.426147 57.429455 875.877869 58.038681 746.313354 58.073685 1723.824951 58.530827 782.943848 58.759209 800.563354 60.044876 11965.910156 60.523563 1412.526001 60.524883 1535.294678 61.76992 772.069275 62.048233 799.886963 62.059071 922.65979 62.060513 36422.195312 67.054619 21770.458984 69.070259 54008.144531 70.065567 5629.044922 70.073677 1958.987183 71.085876 56042.070312 72.044746 2027.988647 72.081123 62925.375 72.089203 1854.201416 73.028755 1121.600342 73.065132 4083.329834 74.096771 1813.32373 79.054573 1259.97937 81.070129 39438.222656 82.073662 1780.387695 83.049339 1435.503662 83.085762 27001.398438 85.028656 8421.414062 85.076256 3512.169189 85.101372 29904.958984 86.060219 16716.292969 86.096611 1728939.625 87.093643 5203.396484 87.099937 88348.023438 87.102531 3388.557373 91.054276 850.268005 91.057655 1070.071655 93.069984 2104.179932 95.085678 59985.179688 96.08902 1577.351318 97.101364 15915.573242 99.080757 1297.677246 99.116974 1240.420898 100.075859 365979.96875 101.079254 20161.865234 103.039192 23829.576172 103.086861 8364.96875 104.090088 1190.848999 105.070267 1390.918945 107.085678 1598.737183 109.101509 36461.953125 110.104851 1366.721191 111.117165 6047.705566 114.091682 5682.564941 115.075737 68981.5625 115.74057 950.570435 116.078972 1356.49939 118.086571 48388.558594 119.089966 1679.651245 121.101646 2261.787354 123.117195 15050.083008 129.055161 4634.687012 132.102432 1233370.75 133.100739 3456.519775 133.105728 79303.671875 135.117294 3784.586182 137.13298 7424.901367 143.320496 988.605042 144.813263 892.596497 147.116898 1761.282349 149.096375 1182.373169 149.13298 3770.026123 151.148468 1018.965027 152.897232 994.146729 161.132996 2233.593262 163.148453 1265.396606 165.091278 17660.011719 165.164108 1256.758545 173.128265 1214.949829 189.127716 1236.982056 189.164749 1275.69873 204.715622 937.988098 205.122528 1393.46582 227.921814 4012.648438 239.237259 6871.812012 245.227036 1017.888489 252.268814 32726.201172 257.643341 1039.675781 280.263489 11691.949219 282.279297 1533.758545 310.31015 1561.96936 311.277924 1613.384766 311.295044 13918.446289 311.312408 1766.919556 312.298065 4411.888672 324.326508 27880.005859 325.329651 8588.62207 328.321442 12095.306641 329.324768 4428.393555 352.321289 6287.299805 353.323914 1792.108887 354.300049 1087.183716 369.298584 4661.258301 369.352509 1909.716797 370.298096 1398.152466 370.314301 1525.16333 370.33255 20242.177734 370.368652 1797.89917 371.238403 1037.386353 371.294922 1816.973755 371.335754 4916.617676 372.311157 2302.910645 END IONS BEGIN IONS TITLE=CCMSLIB00016340644 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.23) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340644 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340644 SCANS=2239 50.334564 521.353333 55.054787 1539.075195 57.069435 464.880188 57.07048 7301.210449 57.123451 573.991333 67.054688 786.783264 69.070267 6524.399902 71.085777 6521.128418 72.081306 1674.357056 73.028587 749.588806 73.047234 3243.058105 81.070251 3565.468994 82.780334 649.414429 83.085869 3245.111328 85.028671 4117.625 85.076286 818.863708 85.101227 4113.078125 85.837585 659.42218 86.06012 5654.322754 86.096527 194631.203125 86.63974 673.472778 87.06353 783.231384 87.099762 10264.84668 89.059807 778.255127 91.057564 6388.210938 92.390228 643.289429 95.085663 8116.250977 97.101295 1522.045776 100.075806 19318.867188 103.086884 1243.509399 109.101631 1626.75415 115.075485 3212.561279 118.086929 1721.428955 123.116943 1177.084717 128.222931 978.894653 132.102356 142994.46875 133.106064 6580.51709 137.133255 1249.482178 154.858521 710.96936 159.428146 966.147949 165.091293 7422.980469 182.214783 766.667358 191.107285 862.199585 202.150208 798.250183 285.009552 3599.696045 289.610138 941.279297 311.295532 1440.90979 324.326752 3814.587646 355.07019 4047.399414 356.502411 745.3302 370.298126 1516.067993 370.331909 1455.973267 371.297058 2829.920166 END IONS BEGIN IONS TITLE=CCMSLIB00016340645 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.23) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340645 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340645 SCANS=2240 52.253719 762.619446 55.05471 3519.791748 55.184547 621.062439 57.070381 27689.943359 58.073879 1268.751831 60.433525 786.154053 60.524086 3593.377686 60.52565 784.778748 67.054596 5084.760254 69.070221 22814.537109 71.085976 25819.863281 72.0812 14402.791016 72.089333 834.521301 81.070183 14091.547852 83.085716 10174.154297 85.028648 6194.008789 85.101471 15115.225586 86.060425 4192.621582 86.096779 818427.0 87.093849 1707.933105 87.100006 41520.320312 87.102715 1650.854248 91.057373 3696.408447 95.085533 23430.435547 96.088943 1086.4823 97.101158 4954.569336 100.075668 3458.550781 103.039101 1963.102173 104.56945 745.390503 105.070259 845.706055 109.101463 11897.170898 111.117332 1365.869507 118.0868 11833.998047 121.48053 998.353271 123.117386 5625.80127 125.132866 1016.506592 127.674332 908.799744 131.711334 758.120178 132.102203 566611.6875 133.098618 1151.719116 133.100067 1380.129517 133.105835 34208.785156 137.133072 1101.417114 147.421082 907.289734 150.39566 895.067871 163.111679 747.163574 165.09201 10179.985352 166.838913 956.367126 186.737961 764.031921 205.123657 966.698364 227.916458 1240.253052 227.926254 1120.374146 239.238632 3277.343994 240.242096 798.71106 252.269409 1251.472168 324.326691 11862.269531 325.33139 4160.791016 368.694214 923.324463 370.300964 5429.087402 370.330231 6320.845703 371.296539 1018.952942 371.333862 978.410767 372.309753 3443.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016340646 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.23) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340646 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340646 SCANS=2241 55.054741 5820.498535 57.007233 661.153503 57.034004 887.760742 57.06916 1136.236206 57.0704 19947.171875 57.31464 624.977356 58.065651 672.646362 58.605789 622.813843 60.044895 1393.287964 60.52401 697.766785 62.060463 8161.056152 62.628716 695.54895 63.576637 768.200378 63.693581 669.61731 64.918777 768.037964 66.167305 707.216492 67.054695 5784.813965 69.070236 13741.306641 69.49527 694.365234 70.073563 730.173035 71.085869 18274.083984 72.08107 10561.535156 73.028671 796.21991 79.054436 1459.215942 81.03376 765.971436 81.070122 11382.095703 81.460854 798.799316 83.085709 10631.75293 85.028549 6323.811035 85.076233 4296.563477 85.101364 10539.321289 86.060234 16076.234375 86.074287 847.818726 86.096588 522952.78125 87.063446 1293.03772 87.093498 829.120056 87.099915 27088.677734 91.057518 1432.684448 93.069984 1233.661499 95.085617 19426.972656 96.089012 1700.50293 97.10144 5925.36377 99.080795 808.277588 100.076035 6118.625 103.039154 3650.732422 103.086845 7452.399902 107.08577 3418.841064 109.101532 9629.379883 111.080498 1057.296997 111.11705 3050.956299 118.08654 8431.601562 119.085846 1082.175659 121.10141 3183.000244 123.117172 4848.97168 129.054703 1014.935852 132.102417 294457.8125 133.101105 1373.512207 133.105728 19476.730469 135.117569 1191.899536 137.096848 1021.065796 137.133057 1882.713989 147.117325 1700.248047 149.132599 1326.088013 161.132614 1905.289429 163.111954 1016.62085 165.091202 13461.710938 172.513992 743.561279 175.148361 853.389648 177.091293 1064.395264 177.18399 787.520691 201.129044 768.023865 227.336838 790.91449 239.238037 1114.85083 252.268753 4467.053711 280.264221 1176.290527 282.757996 974.192566 285.009979 1142.446045 309.326355 1033.019043 310.310394 1599.767456 311.294922 23965.417969 312.297485 5437.013672 314.323578 881.612976 324.326599 6850.777344 325.330078 1422.435669 369.297485 3090.317627 369.351562 3664.583008 370.298889 1387.086548 370.333466 1471.057251 370.367584 4598.904297 370.404694 1440.292725 371.295135 1304.645874 371.370605 1390.886719 372.312073 1568.27771 END IONS BEGIN IONS TITLE=CCMSLIB00016340648 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2301) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340648 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340648 SCANS=2243 50.600807 914.315063 53.84631 735.510742 55.054684 2156.032227 57.070385 15172.567383 60.081203 4490.163086 67.054573 5522.651855 69.070175 17043.759766 69.494583 924.075562 71.085777 17171.285156 72.081078 8806.095703 81.070015 9236.744141 83.085648 7530.753418 85.02845 28695.267578 85.101303 5775.148438 86.06031 1548.139282 86.096474 465466.84375 87.094193 1949.369751 87.099724 27430.519531 91.057434 6080.064941 95.085541 12671.880859 95.349312 1009.8797 96.089081 1151.187988 97.101257 5884.318359 100.075722 1681.361938 100.833298 1073.609985 109.101181 5302.818359 118.086472 9561.211914 123.116753 2444.856201 132.102051 327003.75 133.105484 21567.232422 137.132706 1337.789917 165.090515 4621.351562 205.426331 1234.710938 223.83519 1274.507202 285.007782 1587.812012 324.325195 8795.134766 325.327118 1633.670044 369.295441 1741.061035 369.425232 1230.364502 370.295227 8293.957031 371.255829 1793.495728 371.298462 2030.501099 372.309174 6156.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016340649 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2301) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340649 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340649 SCANS=2244 52.554623 1478.974854 53.038963 1394.504639 53.447189 1452.576782 55.054737 30844.263672 55.597393 1365.138306 56.049919 7101.711426 57.033997 37871.53125 57.070396 168175.9375 57.428734 1284.744385 58.065586 7821.608398 58.07378 6709.437012 58.951691 1352.860474 59.283417 1561.505859 60.044868 37456.363281 60.081345 1544.371704 60.524895 5226.885742 60.899307 1845.381348 62.060501 142495.0625 67.054649 53081.777344 67.056427 1946.139038 68.317558 1498.36438 68.888954 1653.982788 69.070259 131795.28125 70.065468 24948.695312 70.073532 6767.737305 71.085876 136914.296875 72.044716 11044.079102 72.081131 240895.46875 72.089241 10267.670898 73.084442 8837.995117 74.09671 3108.605469 75.044334 2426.762207 76.039711 1881.537109 78.037216 7168.057617 79.054451 2592.0271 81.070145 85050.171875 82.073563 3471.313721 83.04921 1905.143311 83.085777 62185.417969 85.064888 2269.952393 85.076294 1815.811401 85.10141 76391.5 86.060272 38297.023438 86.096611 4276860.0 86.118294 5672.744141 87.093895 14858.46582 87.099937 232806.5625 88.102974 2010.888306 91.054398 3302.9375 91.688583 1710.395996 93.069931 7797.849609 93.587883 1833.914917 95.049339 2606.425537 95.08567 144769.5 96.088928 10978.519531 97.065079 2909.506592 97.10141 39513.992188 98.060181 8396.09668 98.104691 2801.481445 99.080589 2653.787354 99.117027 7028.407227 101.059944 3899.875 102.091576 1614.043945 103.039207 83393.015625 103.086815 7225.745117 104.070839 10751.359375 105.070351 2512.29541 107.049561 3604.395508 107.08567 10165.693359 109.101501 82845.75 110.104813 6207.705566 111.044464 2622.084473 111.117012 12429.612305 113.096153 2033.927734 114.091728 1979.147583 116.070915 2052.675537 117.07338 1814.209106 118.086594 170849.53125 119.086174 2881.141846 119.090118 12072.62207 121.101486 9230.088867 123.081055 2127.542725 123.11721 31222.765625 124.120895 2953.006348 129.055054 24435.867188 132.102432 2823111.5 133.100189 8698.423828 133.105728 179745.171875 134.106506 2309.498535 135.117264 13255.037109 137.132996 10872.449219 147.065643 3761.296143 147.117371 9987.726562 149.132797 8647.842773 151.148315 7480.434082 161.132782 8932.905273 163.112106 1924.015625 163.148422 2817.210938 165.091278 13085.243164 165.163132 2430.881836 173.127823 2075.049561 179.10704 1950.449829 179.179703 2842.295654 201.127304 1589.901733 227.921539 7776.741211 239.237534 13678.633789 252.26889 87783.570312 257.642975 4181.976074 268.264221 2224.199219 280.263641 37637.09375 282.279449 30845.224609 283.282928 6971.650879 310.310638 7383.41748 311.295197 20335.529297 312.298187 11017.503906 319.226898 3173.021484 324.326385 76733.515625 325.330475 18273.279297 328.320923 29972.775391 329.324341 21570.171875 350.467499 1928.322632 352.321381 19291.847656 353.324615 3736.462158 362.244904 2120.28833 369.350433 2588.882568 370.313019 7597.28418 370.332092 25485.384766 370.353699 5280.50293 370.404236 2026.782349 371.294983 3202.871826 371.335693 7129.228516 372.311218 6831.952148 END IONS BEGIN IONS TITLE=CCMSLIB00016340650 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2301) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340650 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340650 SCANS=2245 51.264374 955.413574 52.521503 919.34491 57.070515 7422.634277 67.054604 2038.960205 69.070305 8546.117188 71.085884 7281.159668 72.268295 1095.47583 81.070114 18073.386719 82.073418 1209.391968 83.085869 6307.834473 84.125923 1113.736572 85.101418 2858.122803 86.096588 122580.523438 93.070023 2673.45752 95.085548 19782.931641 95.510979 1300.399292 97.101273 2248.403564 104.604561 1240.960083 105.070305 1439.674805 107.085564 6994.645996 109.101425 10044.708984 111.116608 5043.129395 119.085724 1545.638916 121.101288 6666.106445 122.563629 1191.170532 123.116798 9519.738281 124.08709 2642.250244 125.132614 1431.561279 132.102036 83175.46875 133.101547 2458.74707 135.116837 16194.973633 137.132645 2376.16748 147.117065 6132.990234 149.13266 7375.483887 150.136292 1198.130859 151.148773 2255.048828 161.132675 7013.407227 163.148331 5956.953613 175.148529 5645.215332 177.164261 1492.172119 184.889084 7737.661133 189.163574 8527.477539 190.167007 2174.547363 203.179321 5408.719727 204.180099 1750.664673 205.196259 2217.257812 206.198822 1170.971069 215.179276 2483.861328 217.195816 2016.367798 229.194687 1259.563232 244.216385 1430.413208 257.22821 2004.12146 259.242249 1625.453613 288.277466 1422.68042 311.294861 2939.870605 324.328186 2179.125 357.06955 1458.255859 358.764465 1249.905762 369.212128 1672.380371 369.351013 21663.162109 370.211151 2290.298096 370.356476 10647.323242 END IONS BEGIN IONS TITLE=CCMSLIB00016340651 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2301) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340651 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340651 SCANS=2246 53.669647 846.682983 55.054714 1121.244019 57.070377 5926.017578 67.054642 1505.223267 69.070244 2836.476074 71.085823 6282.879883 72.675102 1079.210449 76.947014 1017.124084 80.058723 1043.141113 81.070107 9631.566406 83.085533 4146.080078 84.089363 1087.549927 85.101334 4970.670898 86.096519 115969.351562 87.099884 1817.985962 93.06987 1790.417603 95.085472 11748.500977 97.101585 1666.31604 107.085739 2633.191406 109.101418 8541.955078 111.117188 1629.669067 116.96151 1132.726562 119.085205 1279.99585 121.101471 5254.928711 123.116615 4406.445312 124.086815 1234.108765 132.101959 73930.875 133.104492 1951.156616 135.116928 5315.029297 137.13298 2125.285156 147.116272 1778.119019 149.133057 5582.595703 161.132675 2704.624512 163.148605 2797.800293 163.276917 1176.867798 184.888931 6034.810059 189.164078 5965.553711 191.179642 1500.035645 194.392838 1182.785645 203.180313 2220.754883 217.197464 1495.557495 219.288971 1150.617554 230.197586 1344.777222 231.210144 1351.886108 259.242859 1164.630493 369.209167 2814.658691 369.351837 14821.754883 370.211517 5201.005371 370.355316 7061.290527 END IONS BEGIN IONS TITLE=CCMSLIB00016340652 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2302) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340652 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340652 SCANS=2247 75.268066 1367.019165 77.424568 1718.121094 81.069969 9782.614258 83.085876 8512.792969 84.297432 1348.626221 85.101196 12595.341797 86.060585 1763.555298 86.096512 469650.40625 95.085571 16097.862305 97.101326 3491.867676 100.075661 365767.3125 109.101097 7188.213867 114.09127 6946.73877 115.075394 72564.070312 123.116447 3836.133545 132.101852 428464.28125 163.668457 1788.784912 176.14505 1772.784302 198.780334 1763.279175 239.236771 6826.599609 256.423431 1615.831299 273.012146 1739.965332 283.99826 1901.32605 324.325867 8143.413574 370.294373 36870.394531 370.335999 14712.636719 END IONS BEGIN IONS TITLE=CCMSLIB00016340653 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C19:0 (delta mass:280.2771) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20(2)22(25)26/h20H,3-19H2,1-2H3,(H,23,24)(H,25,26)/t20-/m0/s1 INCHIAUX=BBAMYROUMOBZRL-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340653 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340653 SCANS=2248 74.254013 0.0 74.254623 0.0 74.255226 0.0 75.112297 0.0 75.112915 0.0 75.113533 0.0 75.115997 1059.877808 75.118454 0.0 75.119072 0.0 75.11969 0.0 78.033363 0.0 78.034019 0.0 78.034676 0.0 78.037941 4319.958984 78.041862 0.0 78.042511 0.0 78.043167 0.0 79.050781 0.0 79.051445 0.0 79.052116 0.0 79.05545 2218.694336 79.058075 0.0 79.058739 0.0 79.059402 0.0 81.065163 0.0 81.065849 0.0 81.066544 0.0 81.067238 0.0 81.070702 54471.929688 81.076241 0.0 81.076935 0.0 81.077621 0.0 81.078316 0.0 82.06926 0.0 82.069969 0.0 82.070671 0.0 82.074196 1886.826416 82.077721 0.0 82.078423 0.0 82.079132 0.0 83.045448 0.0 83.046165 0.0 83.046883 0.0 83.049751 1253.575684 83.051941 0.0 83.052658 0.0 83.053375 0.0 83.080666 0.0 83.081383 0.0 83.0821 0.0 83.082817 0.0 83.086411 45736.507812 83.092834 0.0 83.093559 0.0 83.094276 0.0 83.094994 0.0 84.085213 0.0 84.085938 0.0 84.08667 0.0 84.090332 1483.127563 84.093246 0.0 84.093979 0.0 84.094711 0.0 85.060478 0.0 85.061218 0.0 85.061966 0.0 85.062706 0.0 85.066429 7093.385742 85.070152 0.0 85.070892 0.0 85.07164 0.0 85.07238 0.0 85.073128 0.0 85.076851 2151.187256 85.079849 0.0 85.080597 0.0 85.081337 0.0 85.09623 0.0 85.096977 0.0 85.097717 0.0 85.098465 0.0 85.10144 19606.457031 85.108856 0.0 85.109604 0.0 85.110344 0.0 86.088402 0.0 86.089165 0.0 86.08992 0.0 86.092949 1258.901489 86.096817 7875.29248 86.10202 0.0 86.102783 0.0 86.103539 0.0 90.04274 0.0 90.043556 0.0 90.044365 0.0 90.045174 0.0 90.045982 0.0 90.046799 0.0 90.047607 0.0 90.048416 0.0 90.049225 0.0 90.050034 0.0 90.05085 0.0 90.051659 0.0 90.051743 0.0 90.055794 376916.4375 90.063072 0.0 90.063881 0.0 90.06469 0.0 91.052139 0.0 91.052963 0.0 91.053787 0.0 91.054611 0.0 91.058731 15516.421875 91.065231 0.0 91.066055 0.0 91.066879 0.0 93.060081 0.0 93.060928 0.0 93.061783 0.0 93.06604 1230.162354 93.071152 7312.95459 93.076248 0.0 93.077103 0.0 93.07795 0.0 95.045555 0.0 95.046432 0.0 95.04731 0.0 95.050827 1139.011963 95.053459 0.0 95.054344 0.0 95.055222 0.0 95.078957 0.0 95.079842 0.0 95.080719 0.0 95.081596 0.0 95.085999 74203.15625 95.09304 0.0 95.093918 0.0 95.094803 0.0 95.09568 0.0 96.082329 0.0 96.083221 0.0 96.084114 0.0 96.085007 0.0 96.089478 8244.518555 96.094803 0.0 96.095695 0.0 96.096588 0.0 97.059868 0.0 97.060776 0.0 97.061684 0.0 97.066216 2528.173828 97.069839 0.0 97.070747 0.0 97.071648 0.0 97.094337 0.0 97.095245 0.0 97.096153 0.0 97.097061 0.0 97.101593 59070.667969 97.108856 0.0 97.109772 0.0 97.11068 0.0 97.111588 0.0 97.112495 0.0 98.099419 0.0 98.100342 0.0 98.101265 0.0 98.105873 2220.199707 98.110474 0.0 98.111397 0.0 98.11232 0.0 99.075272 0.0 99.076202 0.0 99.077141 0.0 99.081818 6011.984863 99.085487 0.0 99.086418 0.0 99.087357 0.0 102.047768 0.0 102.048744 0.0 102.049721 0.0 102.050697 0.0 102.055588 11243.680664 102.062431 0.0 102.063408 0.0 102.064384 0.0 105.064102 0.0 105.065125 0.0 105.066147 0.0 105.071259 2523.114258 105.075142 0.0 105.076164 0.0 105.077187 0.0 107.078239 0.0 107.079292 0.0 107.080338 0.0 107.08139 0.0 107.085594 8362.064453 107.091988 0.0 107.09304 0.0 107.094093 0.0 109.092758 0.0 109.093842 0.0 109.094925 0.0 109.096001 0.0 109.10141 57778.203125 109.110054 0.0 109.11116 0.0 109.112244 0.0 109.113319 0.0 109.114403 0.0 110.098351 0.0 110.099449 0.0 110.100548 0.0 110.101639 0.0 110.106026 4866.046875 110.111496 0.0 110.112595 0.0 110.113693 0.0 111.073456 0.0 111.07457 0.0 111.075676 0.0 111.08123 2748.452881 111.085709 0.0 111.086823 0.0 111.087936 0.0 111.109039 0.0 111.110146 0.0 111.111259 0.0 111.116814 30618.037109 111.127884 0.0 111.12899 0.0 111.130104 0.0 112.114479 0.0 112.115601 0.0 112.11673 0.0 112.121231 2061.611328 112.126862 0.0 112.127983 0.0 112.129112 0.0 113.090309 0.0 113.091446 0.0 113.09259 0.0 113.097153 2348.489258 113.102829 0.0 113.103966 0.0 113.10511 0.0 118.079498 0.0 118.080711 0.0 118.081932 0.0 118.0868 1677.937378 118.09288 0.0 118.094101 0.0 118.095314 0.0 119.078926 0.0 119.080162 0.0 119.08139 0.0 119.086319 2210.549805 119.092484 0.0 119.093712 0.0 119.094948 0.0 120.058647 0.0 120.059898 0.0 120.061142 0.0 120.067383 5800.135742 120.072556 0.0 120.073807 0.0 120.075058 0.0 121.092415 0.0 121.093681 0.0 121.094948 0.0 121.101265 15034.874023 121.11116 0.0 121.112427 0.0 121.113693 0.0 123.072769 0.0 123.074066 0.0 123.075363 0.0 123.081833 1535.65979 123.085732 0.0 123.087021 0.0 123.088318 0.0 123.106453 0.0 123.10775 0.0 123.109047 0.0 123.110344 0.0 123.116821 33404.765625 123.128471 0.0 123.129768 0.0 123.131065 0.0 124.112793 0.0 124.114105 0.0 124.115417 0.0 124.121971 2102.352539 124.127213 0.0 124.128525 0.0 124.129837 0.0 125.089043 0.0 125.09037 0.0 125.091698 0.0 125.097008 1529.595703 125.102394 0.0 125.103722 0.0 125.105049 0.0 125.122307 0.0 125.123634 0.0 125.124962 0.0 125.126289 0.0 125.132927 12130.705078 125.142136 0.0 125.143463 0.0 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372.222748 0.0 372.229553 0.0 372.256805 1719.115356 372.295197 18294.542969 372.342896 0.0 372.349701 0.0 372.356506 0.0 398.983032 0.0 398.99057 0.0 398.998138 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340654 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2302) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340654 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340654 SCANS=2249 52.03896 557.77301 53.459846 611.995667 54.234276 606.296997 55.054756 5607.451172 56.050087 1358.600708 56.068607 628.908081 56.571732 678.950745 57.034065 25039.59375 57.070435 14030.665039 58.438 711.9729 58.732548 675.269714 60.044937 26400.720703 60.797367 609.393555 61.011181 775.462402 62.060555 27742.15625 67.054649 8947.313477 69.070312 13868.267578 70.065544 9169.380859 71.049561 1132.024902 71.085945 13068.289062 72.044823 5538.80127 72.081161 7884.020996 73.028725 1188.635986 73.047386 975.624329 75.044365 3455.656006 78.03727 5024.439453 79.054482 2974.787842 79.362305 715.234009 81.070145 15799.488281 83.085785 10915.65332 84.044716 1336.283569 84.629639 675.287048 85.028488 709.730652 85.076256 7084.80127 85.101364 6617.954102 86.060257 23391.455078 86.096634 124390.835938 87.044167 956.513184 87.063469 1542.082764 87.100052 7882.65625 88.112228 2833.072021 91.051163 801.301392 91.054375 1418.367676 91.057487 4752.157715 93.070023 3481.287598 95.049377 1071.401611 95.085632 21552.447266 95.278862 1061.535767 96.088997 927.491882 97.065186 1005.680725 97.101364 8725.24707 98.060303 1805.26123 99.04422 900.033264 99.080574 1216.629883 100.075912 8476.310547 101.059929 4982.00293 101.828957 625.661438 102.064911 829.359192 103.0392 57990.722656 103.086861 10204.288086 104.070732 1432.918335 104.090233 899.731873 105.070084 1451.091797 106.08622 767.115295 107.085762 4547.79834 108.047821 802.348267 108.990616 756.649719 109.101486 13871.786133 110.077438 660.252075 111.044365 3535.944336 111.117195 2647.651611 113.060585 745.921326 114.091621 1307.660889 115.075745 960.260376 117.037254 896.927185 118.083038 832.296509 118.086357 5707.890625 119.086044 3331.281982 121.065125 839.20105 121.101646 5010.115234 123.080742 853.756775 123.117302 4475.662109 125.096474 1078.325073 127.900742 698.599426 129.055115 15630.683594 131.086105 939.217468 131.179504 733.511353 132.102493 83243.125 133.101562 1668.857422 133.105804 5055.325684 134.063965 11592.226562 134.106339 802.873169 135.11734 4643.933105 139.112427 1069.158081 145.101852 1001.929199 147.065643 4993.380371 147.117249 1353.395264 149.096573 910.356628 149.132996 1383.177856 151.112061 1599.663452 159.117081 1548.151489 161.13295 1352.765503 163.111755 935.56134 163.148697 856.775574 165.091461 4236.53418 168.476425 779.773071 170.190857 1092.540894 175.148376 943.311829 177.128113 1037.9375 202.122833 984.260559 212.994675 710.316223 219.293243 793.97522 245.226303 1071.637085 247.096954 1390.517456 252.268936 48721.527344 262.25415 934.513245 263.23703 1798.255127 280.263947 22190.355469 282.279449 1708.92041 299.020905 741.344421 309.326477 1661.575928 310.310913 4560.79248 311.294952 1180.371948 311.313843 1061.053589 324.29007 1514.986938 324.326111 3248.629639 328.321472 10128.484375 329.324432 5087.669434 330.764008 773.479187 352.321503 3231.09082 355.069977 1046.80481 355.284698 857.665466 369.297516 914.496582 369.348267 1039.678223 370.27713 1007.250488 370.315521 8036.930176 370.350311 1115.343018 371.294922 3216.202393 371.31601 1480.785034 372.14566 2691.344727 372.253632 5371.470703 372.291809 2593.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016340655 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2302) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340655 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340655 SCANS=2250 55.054878 957.946167 57.070328 8746.960938 67.054955 2380.567871 69.070335 9506.77832 69.173698 869.340942 71.085785 10237.666016 72.081047 13343.385742 73.047516 1742.714966 81.069954 9087.834961 83.082153 1166.139404 83.086433 6963.18457 85.028809 2658.203857 85.076569 1495.969482 85.10215 5248.928711 86.096466 259036.3125 87.094887 2024.559937 87.099709 15672.264648 91.057678 7616.089355 93.070221 1187.142822 95.085678 13269.420898 96.089355 1078.576538 97.101753 2058.978516 107.086342 2070.343994 109.102402 7260.985352 111.11779 2077.858398 118.086319 8293.549805 120.892197 1183.476562 121.102509 2214.806152 123.118042 2467.939697 130.87738 1077.164429 131.087906 1211.718872 132.088409 6040.164551 132.102066 183604.875 133.105759 12853.946289 135.117722 1190.520508 165.093201 7053.148438 168.233459 1161.783325 191.107941 1136.861938 205.12471 1364.131592 285.012299 1857.797485 324.330383 1617.863403 332.858521 1075.071289 335.250946 1193.629761 355.07431 1700.99231 369.303986 5792.774902 371.166443 1835.902344 371.299194 2272.041504 372.312012 1404.563721 END IONS BEGIN IONS TITLE=CCMSLIB00016340656 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2303) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340656 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340656 SCANS=2251 81.07 15187.716797 83.085793 8728.283203 85.075981 1256.977539 85.101425 11248.545898 86.060089 5821.181641 86.096542 683518.25 87.093903 4511.45459 87.099754 40753.417969 88.075607 1125.074829 95.085556 18870.302734 97.10141 6152.632324 105.069878 2226.29248 106.086151 2462.157715 109.101173 10515.427734 121.100708 1781.198853 123.116951 5506.842285 130.192215 1121.952271 131.665237 1155.373657 132.101929 531352.875 132.731003 1035.574829 133.105438 38169.546875 134.1073 1457.765869 227.910751 2009.92041 238.297791 1085.44519 239.237335 2247.509033 285.009888 1683.494141 321.592682 1149.355835 324.325836 8505.714844 352.321625 2768.135742 369.262085 1278.396484 369.298065 24517.480469 369.426697 8412.700195 370.297943 19121.9375 370.43103 1589.481689 371.295654 6350.325684 END IONS BEGIN IONS TITLE=CCMSLIB00016340657 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2303) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340657 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340657 SCANS=2252 71.085899 19576.416016 72.081146 2179.571289 80.947998 1394.284058 81.070168 17195.84375 83.085785 8469.59668 83.179375 1522.070801 85.101395 12017.180664 86.096642 690126.1875 93.070396 1825.72998 95.085655 20033.513672 97.101463 3000.222168 107.966515 2101.094971 109.101425 8836.823242 111.117332 1841.484863 118.086571 2388.329102 123.117043 3774.163086 132.102051 367811.78125 135.11618 1865.84436 143.941055 1405.214233 147.116516 2311.293213 147.583405 1737.207275 151.149796 1561.365112 161.133408 1555.090332 181.083618 1688.265503 194.119324 1454.174683 197.077332 1448.761108 239.236542 2083.741211 288.434509 1473.597412 301.003784 1457.324707 324.326904 10231.52832 352.321869 1733.880249 365.11795 1896.889893 370.332916 5163.216797 END IONS BEGIN IONS TITLE=CCMSLIB00016340659 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2303) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340659 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340659 SCANS=2254 86.060173 3290.06543 86.096565 113266.273438 95.085564 3475.881592 100.075714 118513.195312 109.101089 2234.350098 115.075424 27740.439453 123.117119 1594.95813 132.101959 105311.09375 165.529251 1458.356689 324.326385 1757.608032 370.331268 8751.220703 END IONS BEGIN IONS TITLE=CCMSLIB00016340660 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2303) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340660 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340660 SCANS=2255 55.054707 1802.410889 57.070312 8771.443359 61.516766 1222.401367 62.092587 1191.353394 65.068588 1136.401855 67.054604 2015.560181 68.3489 1154.128296 69.070221 5661.390137 70.620972 1005.702393 71.085922 7518.408203 74.15007 1155.240234 80.850739 1015.478271 81.069939 8655.506836 83.085678 5399.961426 85.101295 1419.871582 86.096558 130314.703125 87.099701 1909.881592 90.976532 2027.150757 92.350334 1157.629761 93.07003 1753.712036 95.085655 13691.367188 97.101151 1739.792847 107.085602 4700.742676 109.101357 9527.538086 111.116585 1630.754272 121.101166 5515.53418 123.117104 5174.628906 124.086624 1238.197754 132.10202 86327.976562 133.10228 1107.56311 135.116821 9334.708984 137.132446 2367.887207 147.116837 4702.251465 149.132706 2469.641602 159.118286 1243.017334 161.131973 3870.697754 163.14798 2930.95459 164.151276 1130.761475 175.01265 1239.032715 175.147934 1914.061157 184.889084 9136.476562 189.163956 6652.923828 215.17955 2166.005127 240.366547 1290.60437 243.212097 1519.195312 259.241272 1385.804321 324.324463 2069.83374 369.351471 13575.317383 370.354889 8471.744141 END IONS BEGIN IONS TITLE=CCMSLIB00016340661 PEPMASS=370.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2305) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340661 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340661 SCANS=2256 70.276794 1040.992676 71.085983 6114.212891 72.081337 2913.27002 80.948174 1282.192383 81.070045 6521.504883 83.085709 2186.929932 85.101547 4290.253906 86.096718 217947.171875 95.085701 8886.985352 97.101013 2094.528076 107.967361 1534.469849 109.101479 4644.405762 115.339241 1369.704468 119.08564 1617.547974 123.042084 2500.045654 132.102158 125108.335938 135.116882 1564.509766 147.115997 1562.143311 147.295914 1260.681519 190.275085 1391.4646 206.239136 1314.680542 324.326569 3941.361084 370.192474 3047.253906 370.264862 1432.873535 370.357025 1778.571167 371.164673 1831.557251 END IONS BEGIN IONS TITLE=CCMSLIB00016340662 PEPMASS=370.333 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2311) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340662 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340662 SCANS=2257 54.138226 900.675964 55.054981 918.795166 57.070286 8179.293457 60.081421 1001.60321 67.05484 1391.603394 69.070114 9335.84668 71.086411 8504.641602 72.08152 2179.390381 74.32486 896.041016 81.070778 6904.393066 82.611191 923.625305 82.661804 868.934143 83.086502 4417.334961 85.028404 10920.848633 85.102058 5742.836426 86.096466 288025.3125 87.094612 2129.335938 87.099823 16801.730469 91.057358 7484.675293 95.085526 10291.995117 97.101669 2059.579346 107.086166 1131.87207 109.102455 7235.070801 118.08725 1998.981079 123.117737 1688.829834 132.088303 6059.826172 132.102081 177574.984375 133.105652 14140.267578 161.133865 1188.876831 165.093063 4944.402832 285.013245 1935.705688 324.328064 3385.587158 355.072296 1646.090332 369.303558 6828.591309 369.432495 1219.589111 370.305969 5834.347168 371.301483 4034.667236 372.31485 2085.197266 END IONS BEGIN IONS TITLE=CCMSLIB00016340663 PEPMASS=370.334 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.2318) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340663 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340663 SCANS=2258 51.875 1136.184814 55.05479 13345.416992 57.034004 1347.023071 57.070374 47577.890625 57.073009 2419.13623 58.073788 1774.474976 60.524075 2058.508545 61.961472 1130.46936 63.28838 1204.55603 67.054611 25340.701172 69.033806 1714.143555 69.070183 33164.429688 69.073654 2083.356201 70.06559 2524.847168 71.049408 6258.422363 71.085838 60239.640625 71.089569 2775.833496 72.044708 2432.980713 72.081085 15937.416992 72.089287 1271.925415 76.039688 2221.988525 77.750061 1160.109253 79.054443 7428.87207 81.070107 51043.449219 82.065262 1527.585693 83.049141 1935.675415 83.085663 35639.148438 84.044685 2266.463623 85.064888 5523.350586 85.101326 27383.1875 86.060234 41591.644531 86.096542 733728.4375 87.044067 6275.721191 87.099716 14062.499023 87.488136 1293.880127 88.075974 1755.748291 89.060127 1777.265503 91.05397 2389.829834 91.927658 2192.090088 93.069946 20794.46875 95.049225 8770.390625 95.060234 1498.455933 95.085548 61580.769531 96.089233 2203.831299 97.064781 7849.644531 97.101265 27514.478516 99.044144 1827.40332 99.055534 2127.779785 99.080444 21891.957031 102.054535 2065.723389 103.086594 2139.39502 103.123024 6645.221191 104.07074 7644.932129 105.069916 6694.953613 107.085594 24309.931641 109.064758 3203.772705 109.101227 43421.207031 109.393318 1441.07373 111.080544 8469.193359 111.116837 12042.884766 113.096008 1735.783325 116.070717 5832.315918 117.070137 2112.273438 117.09095 1293.774048 118.08593 11466.291992 119.08535 18688.324219 121.064873 1767.800537 121.101166 39173.078125 122.104294 1650.666748 123.08046 10846.017578 123.116844 20631.488281 125.059959 1709.748291 125.096107 6214.962402 125.132446 5781.194336 127.111588 1990.222412 131.085571 6544.439453 132.101913 475181.03125 132.456909 1564.312134 133.100357 17604.693359 135.080505 3096.081543 135.116776 21040.529297 137.095993 5969.634766 137.132217 9427.849609 139.111816 1860.585449 141.091797 2026.408936 141.128067 1499.209473 145.101089 6445.977539 147.116928 10565.893555 148.120407 1380.710327 149.096115 6243.196777 149.132645 11214.160156 151.111984 9460.176758 151.147873 7037.262207 153.09079 2716.314941 153.127045 2418.930664 153.882172 1651.050293 159.117035 9265.207031 161.132065 10138.942383 163.148102 5424.321777 165.127655 2754.995605 169.158585 2644.010254 173.132874 2271.454834 175.148071 5072.964844 177.16362 10726.230469 179.17926 1848.336792 193.196442 1448.276733 197.190002 12549.383789 201.162567 5092.786133 203.180466 1607.885986 215.178192 1833.389404 217.195587 10121.323242 218.198212 2192.418213 218.533539 1477.821167 219.174057 1995.749878 219.210999 2610.522461 233.226089 2324.43457 235.2052 7232.433594 237.184174 1865.820435 237.221634 2679.883301 239.23674 2982.899902 243.209 1391.080322 251.236542 8492.275391 254.283722 1447.110596 266.282257 2155.284424 272.197876 1424.778809 279.226959 1407.07251 282.278412 6627.319336 285.008667 2292.260498 287.201965 1842.217163 289.290283 11449.994141 299.273499 11426.770508 310.308929 11527.633789 317.282684 25145.056641 322.309967 7226.557617 323.268677 7114.372559 324.271271 1719.638306 324.324585 10064.12793 328.317291 4453.593262 334.312347 2107.735596 335.294281 94183.195312 336.298248 6005.458008 340.322144 5897.688477 352.321472 12162.841797 352.356445 11171.412109 353.26474 2510.088867 353.305206 41091.558594 353.360016 7303.137207 369.298035 90683.671875 369.383728 68270.6875 369.425476 2616.209229 370.294434 21083.728516 370.333008 45021.902344 370.387604 28306.779297 END IONS BEGIN IONS TITLE=CCMSLIB00016340664 PEPMASS=370.334 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C16:0 (delta mass:238.232) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26) INCHIAUX=UEWVQOCQZFYTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340664 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340664 SCANS=2259 53.32066 1102.227173 55.054852 9496.841797 57.034088 2109.947266 57.070423 44004.863281 57.073101 2540.299561 67.054703 23112.863281 69.070259 29741.544922 70.073669 1394.76123 71.049561 2551.574707 71.085899 38499.609375 72.08107 2120.078369 78.876114 1232.712036 79.054367 10035.928711 81.070068 44871.386719 82.07325 1899.915283 83.049286 2408.685547 83.085724 29969.523438 85.039619 1688.518066 85.064903 7227.871582 85.10141 23303.722656 86.060173 44653.996094 86.096581 292377.5 87.044228 5195.828125 87.099945 2662.657227 87.677505 1306.89209 91.054237 7541.910156 91.058449 1637.440796 93.070068 18199.40625 95.049255 6130.924316 95.085602 66093.703125 96.088959 1768.354492 97.065079 11750.237305 97.101303 22490.576172 99.080383 12318.672852 99.867096 1273.395752 104.07058 9835.492188 105.069984 8152.931641 106.865463 1368.311035 107.085487 14866.272461 109.064941 5951.089355 109.101341 34871.117188 111.080521 8973.634766 111.116943 10444.84668 112.119499 1698.910034 113.059776 1746.880127 113.095551 1970.243164 117.06958 2098.043945 119.085732 21168.085938 121.101273 33429.105469 122.104622 2917.012939 123.080841 10229.508789 123.116859 14840.522461 125.09597 3150.217773 125.132286 2273.897705 127.075516 1717.410522 127.111931 2309.275635 131.085129 11476.945312 132.102005 184553.015625 133.100983 36315.871094 134.105148 2300.564453 135.079803 1537.685913 135.116837 22964.023438 137.09613 5302.273438 137.132523 9406.044922 139.111557 5092.413086 141.127182 2116.529297 145.101212 7475.95166 147.116638 17698.908203 149.096695 1409.02063 149.132263 11798.348633 151.112061 5820.028809 151.148148 5439.808594 155.1427 4775.669434 159.117447 7716.052734 161.132965 9663.912109 161.717987 1286.675293 163.148788 2688.196045 165.128052 1602.08667 169.14711 1532.300171 169.158234 10172.512695 173.132828 7020.700684 175.148621 5903.941895 177.163879 2521.469971 183.116043 1594.103149 183.17453 2777.920166 187.147507 3151.792725 193.195206 2251.857422 196.718933 1468.651611 197.190491 7956.907227 201.164078 2623.685303 203.178726 1713.509277 205.195724 2099.325439 209.192352 1212.207275 211.206085 1374.76062 215.181335 1260.739746 217.195114 5664.942871 219.21138 1827.689697 233.22728 4671.781738 235.205811 2349.392578 237.185226 1771.064453 237.221466 6347.871094 251.235565 10685.832031 251.715317 1279.174438 261.164825 1659.490967 285.009521 1776.173218 289.28891 3114.00708 299.273865 18098.894531 307.30072 1569.798584 317.283173 26683.693359 318.288788 1463.219727 323.294128 6351.564453 324.294861 2292.76416 324.328186 7061.849121 333.280029 1667.013672 335.294495 132858.390625 336.298035 11912.837891 352.324066 2358.482422 353.306 47730.039062 355.070038 1676.511963 356.98349 1458.937012 369.298157 117712.1875 369.430176 5703.161133 370.303925 43547.246094 370.342316 3269.62915 371.242737 8223.276367 371.29715 8483.420898 END IONS BEGIN IONS TITLE=CCMSLIB00016340665 PEPMASS=371.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C15:0 (delta mass:224.2148) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C20H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(24)22-17(20(25)26)15-16-18(21)23/h17H,2-16H2,1H3,(H2,21,23)(H,22,24)(H,25,26) INCHIAUX=GBFGAVZSSPBCTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340665 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340665 SCANS=2260 55.018436 5028.403809 55.054817 31829.007812 56.050056 10628.599609 56.058205 1835.553101 57.034134 2845.28418 57.070435 77151.085938 58.073864 3081.926758 65.747543 1964.379395 66.487671 2253.965332 67.054642 54767.460938 67.057892 3051.361328 68.057976 8066.95752 69.034019 2795.712402 69.070244 88559.695312 70.073776 8824.475586 71.049667 12479.816406 71.085922 73418.265625 72.089203 3894.79248 79.05439 17060.388672 80.057732 3010.381348 81.033859 4257.995117 81.070145 113616.296875 82.073471 14004.52832 83.049599 8416.110352 83.056816 5811.20459 83.060585 314542.40625 83.085709 68786.601562 84.044586 482396.96875 84.063919 12779.352539 84.089348 2555.937988 85.028618 4784.121582 85.047798 18071.376953 85.065041 12475.494141 85.101303 36215.027344 89.059525 2205.789307 91.054176 4928.371582 92.057793 2141.252686 93.070015 54582.558594 94.073448 10130.825195 95.049232 24778.056641 95.085663 148768.5625 96.052811 9190.075195 96.089027 17126.109375 97.064964 9770.523438 97.101303 66377.695312 98.1045 3663.907715 99.044197 13322.305664 99.080574 25054.417969 101.07106 185264.234375 102.055046 51640.136719 102.074371 8199.582031 105.033791 5016.523438 105.069962 14446.429688 106.073059 3158.775635 107.049683 3047.96167 107.085625 33416.800781 108.089294 4091.481934 109.064896 11307.585938 109.101318 82915.03125 110.104721 9634.673828 111.044601 2987.559326 111.080498 10575.53125 111.116989 57149.292969 113.096588 4055.104492 114.735588 2338.682129 117.069946 4393.457031 118.073738 2930.133057 119.085709 9872.24707 120.089455 2331.833984 121.064156 2347.314209 121.101387 20277.876953 123.080643 10962.34668 123.116867 44854.960938 124.086823 4987.629883 124.120583 4632.202148 125.060059 2723.215088 125.096321 18725.765625 125.132599 16177.111328 127.075554 4030.970459 127.112038 5298.938965 129.065994 933791.875 130.050079 2288729.75 131.053558 110148.164062 131.085709 3781.531006 133.101547 20141.607422 134.104523 4935.656738 135.080292 9495.27832 135.117218 14837.464844 136.083771 2625.554443 136.120697 8026.499023 137.096191 4512.003418 137.132751 34022.152344 138.136093 3754.888672 139.075607 3326.602539 139.112015 3429.167969 141.091187 3666.681396 143.106857 2657.700684 145.101395 3905.798096 147.076599 739313.9375 147.116898 12384.267578 148.061234 3843.318604 148.08046 33665.667969 148.120422 3644.659424 149.096375 5210.981445 149.132645 13722.388672 150.136093 4081.106934 151.112122 19083.804688 151.14827 14033.983398 152.115234 11755.501953 153.091522 5173.54541 155.106339 3778.567383 158.105789 2500.569824 159.116898 4055.786377 161.13298 8188.303223 162.135773 13978.495117 163.075897 11370.864258 163.11203 4654.20459 163.148926 3224.119629 164.151917 3301.592285 165.127716 11696.756836 165.164902 2494.0 166.131577 2589.797119 167.106949 3682.816895 172.120224 2616.207031 175.148819 4018.320068 183.101288 2887.673584 183.138702 4849.661133 183.174255 4603.167969 185.133667 2664.959473 189.112244 3428.247559 189.127167 2593.403564 193.122528 3380.99585 200.150482 2157.941406 207.138306 3205.195068 207.211014 9202.699219 209.154968 3066.350586 221.153641 2994.736084 225.221497 15754.22168 232.214996 2564.884277 237.187103 2326.621094 242.198349 3716.303467 242.248093 168733.671875 243.251572 30960.845703 249.185974 2266.763184 260.209412 3185.286133 277.215485 19245.978516 278.219452 57296.097656 279.224915 13022.375 317.246582 3059.179443 324.287842 2612.80249 335.25943 2533.512451 337.238831 4191.980469 352.256287 33433.417969 353.279907 21799.115234 354.262115 17645.421875 371.289703 38859.476562 372.290649 10747.633789 END IONS BEGIN IONS TITLE=CCMSLIB00016340666 PEPMASS=371.292 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Asparagine-C16:0 (delta mass:238.2312) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C20H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)22-17(20(25)26)16-18(21)23/h17H,2-16H2,1H3,(H2,21,23)(H,22,24)(H,25,26) INCHIAUX=FTMCGBHTBKAWHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340666 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340666 SCANS=2261 77.061943 1007.067444 77.062584 1692.74231 77.063225 2212.422852 77.063873 2371.588867 77.064514 2111.85083 77.065155 1505.737549 77.067719 1173.925781 77.068359 2208.210449 77.069 2710.909912 77.069649 2199.633301 77.07029 1058.882324 77.760277 1007.901001 77.760925 1736.529663 77.761574 2089.836426 77.762222 1862.877808 77.762878 1202.754272 80.193756 1250.952881 80.194435 1785.25647 80.195122 1967.167114 80.195801 1754.894165 80.19648 1256.329834 81.068062 180.912369 81.068756 1325.817261 81.06945 5158.95166 81.070137 9566.382812 81.070831 13124.806641 81.071526 10376.371094 81.07222 5854.937988 81.072906 1542.154419 81.073601 25.163679 83.083611 943.606873 83.084328 1690.525269 83.085045 5269.218262 83.085762 9980.685547 83.086479 14135.049805 83.087204 11920.675781 83.087921 6813.48877 83.088638 2060.637939 85.099106 753.596863 85.099854 1947.574463 85.100594 5823.415039 85.101341 10234.544922 85.102081 13552.857422 85.102829 10728.670898 85.103577 6211.192871 85.104317 1969.363159 85.105064 356.422455 87.052437 690.659546 87.053207 3398.279785 87.053978 12200.089844 87.054749 33526.113281 87.055519 56735.339844 87.05629 71000.304688 87.05706 53387.0625 87.057831 30454.730469 87.058601 9181.447266 87.059372 1715.106689 87.060143 227.694443 88.035194 257.796265 88.03598 1700.889771 88.036766 2989.209473 88.037544 8971.725586 88.03833 29504.816406 88.039116 59084.992188 88.039902 90045.367188 88.04068 87553.507812 88.041466 55449.8125 88.042252 25589.824219 88.04303 6374.287598 88.043816 1485.779663 88.044601 1482.609619 88.04538 917.313599 90.975021 1202.177246 90.975845 2497.834229 90.976662 3677.381348 90.977486 4043.979736 90.97831 3323.017822 90.979134 1951.887695 90.979958 713.621094 95.08271 266.254028 95.083588 2322.742676 95.084465 8390.660156 95.085342 15335.282227 95.086227 21207.716797 95.087105 17567.513672 95.087982 10408.164062 95.088867 3755.82373 95.089745 881.115845 97.09903 875.092407 97.099937 3008.036133 97.100838 5537.652832 97.101746 7668.524902 97.102654 6481.195801 97.103561 3824.037354 97.104469 1377.49646 97.105377 464.526764 98.022156 1624.932007 98.023079 3493.446777 98.023994 5047.140625 98.024918 5175.083008 98.025841 3748.016357 98.026756 1789.344727 102.052605 800.219482 102.053581 2200.278564 102.054558 3713.626465 102.055534 4385.263184 102.056519 3732.67627 102.057495 2245.340576 102.058472 930.174316 109.097778 196.87352 109.098862 2123.099365 109.099945 5923.91748 109.101021 10080.80957 109.102104 11977.008789 109.103188 8573.348633 109.104263 4674.230957 109.105347 1348.752563 109.10643 796.980103 116.030724 740.292175 116.031906 3584.07373 116.033096 8236.446289 116.034279 13307.894531 116.035461 13849.486328 116.036652 8976.325195 116.037834 4268.179199 116.039024 1055.862183 123.113098 1016.153809 123.114395 2987.85083 123.115692 5955.993164 123.116989 8911.392578 123.118286 8277.256836 123.119583 5054.911621 123.120872 2135.795166 123.122169 737.631287 133.052551 1101.018555 133.054001 1851.884399 133.055466 5579.837891 133.056915 20856.5625 133.05838 65357.273438 133.05983 114564.164062 133.061279 152814.09375 133.062744 122261.03125 133.064194 72250.53125 133.065659 25346.916016 133.067108 6976.854492 133.068558 2884.072266 133.070023 2832.302246 133.071472 1166.368286 137.129593 1193.373047 137.131119 2351.27002 137.132645 3058.236816 137.134155 2850.97876 137.135681 1872.890137 137.137207 758.528381 239.222427 130.156738 239.225937 1855.294556 239.229446 7741.155273 239.232956 15650.128906 239.236465 23657.710938 239.239975 22256.244141 239.243484 13956.204102 239.246994 6345.654785 239.250504 1607.665283 239.254013 119.99881 256.249054 729.716248 256.25296 3042.105713 256.256836 9271.920898 256.260742 15945.166992 256.264618 20253.185547 256.268524 15222.866211 256.2724 8542.307617 256.276306 2446.022949 256.280182 311.128876 281.582062 1198.848511 281.586548 2075.267334 281.591034 2445.463623 281.59552 2110.900879 281.600006 1326.41272 284.99649 1198.179932 285.001038 3487.055176 285.005615 6020.456543 285.010162 7571.763672 285.01474 5523.336426 285.019318 2902.289551 285.023865 958.872498 294.036285 719.286194 294.041077 1365.15918 294.045868 3897.782715 294.050659 6671.498535 294.05542 7653.904785 294.060211 5256.872559 294.065002 2700.140869 294.069763 919.364807 308.252319 859.512817 308.257446 2060.664062 308.262573 3738.473877 308.267731 4914.043457 308.272858 4673.973145 308.277985 3068.560303 308.283112 1349.753174 354.224365 315.49292 354.230682 1460.507324 354.237 2384.570801 354.243317 6469.330078 354.249664 20875.410156 354.255981 42974.28125 354.262299 66508.523438 354.268616 66975.96875 354.274933 43099.371094 354.281281 20536.287109 354.287598 4953.952637 354.293915 736.835571 371.064819 804.685974 371.071594 2248.640625 371.078369 7237.515137 371.085144 12831.359375 371.091949 17214.296875 371.098724 13964.737305 371.105499 8099.052246 371.112274 2661.5 371.119049 258.10202 371.160126 623.839905 371.166931 1645.45813 371.173706 3124.082764 371.180481 6274.504883 371.187256 6043.722656 371.194061 3669.042725 371.200836 1179.975098 371.248322 621.341919 371.255096 1343.215942 371.261902 3611.349121 371.268677 6347.54248 371.275452 9094.834961 371.282257 8603.362305 371.289032 5490.157715 371.295837 2498.085449 371.302612 989.442932 END IONS BEGIN IONS TITLE=CCMSLIB00016340667 PEPMASS=371.302 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C13:0 (delta mass:196.1826) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C19H38N4O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(24)23-16(18(25)26)13-12-15-22-19(20)21/h16H,2-15H2,1H3,(H,23,24)(H,25,26)(H4,20,21,22) INCHIAUX=SIJDMRBTZJBUEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340667 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340667 SCANS=2262 55.018349 2208.196777 55.05481 9278.535156 57.034019 3058.821289 57.070396 29779.892578 57.89069 3890.7771 60.056087 56705.589844 61.548321 1894.907837 62.340534 1496.488892 67.054665 25698.496094 69.033966 2395.108398 69.070145 15797.479492 70.06546 208793.53125 71.049492 21573.0625 71.085854 25077.042969 72.081055 27715.244141 74.023979 4328.503906 79.054451 19037.191406 81.033531 4673.911133 81.070053 39602.179688 81.225143 1999.197266 83.049248 5606.51416 83.085861 9529.402344 84.081032 4038.947021 85.064629 2220.730957 85.101166 14422.919922 85.120789 1919.522583 86.643074 2286.805908 87.044106 4883.183594 88.075752 9023.824219 91.054169 15199.661133 93.069931 25202.330078 95.049332 6736.821777 95.06041 8827.349609 95.085556 47370.121094 97.06485 6691.456055 97.075935 18709.388672 97.101257 12207.768555 98.06057 2502.274414 99.080353 3956.539551 101.023201 2998.952881 105.069901 21770.396484 107.04908 5041.797363 107.085587 16637.140625 109.064766 7860.820312 109.101227 22291.607422 111.080673 1781.591187 112.086975 118458.4375 113.059158 2111.274902 113.070984 27423.1875 114.102692 33779.015625 114.294838 2155.022217 115.086632 100242.195312 116.070625 160259.453125 117.069847 15790.397461 119.085602 15788.394531 121.064697 6157.789551 121.101173 8814.543945 123.080383 4652.875488 123.117096 9516.051758 129.070007 9704.728516 130.097458 35427.746094 131.085678 23120.341797 133.064758 4369.650391 133.101593 11064.880859 135.080505 7019.637207 135.11647 7737.70459 137.095917 2420.825439 137.132339 3019.761475 140.082031 6422.601562 141.069214 4671.391113 142.049652 2881.796875 143.085281 12920.760742 145.064621 3059.354248 145.100983 16997.878906 147.080276 9337.314453 147.116684 9468.449219 149.096207 4658.974609 149.132385 3599.532959 155.08577 11783.150391 157.10054 8637.719727 157.109299 7846.286621 158.092484 387989.375 159.07785 8884.898438 159.11647 11143.149414 161.09671 4464.626465 161.132278 5719.782715 163.075333 3152.649902 163.11235 4507.761719 165.088928 2586.327393 167.085052 5706.020996 169.101562 12219.174805 171.116959 11840.283203 171.129074 2000.300171 173.096222 4747.692383 173.132385 8649.895508 175.11911 219908.609375 177.090805 3038.143799 181.100723 10555.253906 183.116943 12392.28125 185.095917 5411.734375 185.132401 12038.254883 187.112106 7692.610352 187.147705 5539.400391 189.091827 2247.039551 189.127533 4304.935547 193.101746 3321.878418 195.11705 9627.34082 196.206192 3085.906494 197.096039 4101.128418 197.132233 8392.087891 197.189377 11040.22168 199.111496 7619.918457 199.146561 4997.246094 201.127167 4546.95459 201.163605 3563.314209 205.100876 2942.060303 207.117325 4823.606934 209.132538 8034.611328 211.111298 4051.426025 211.147812 8408.345703 213.127579 5072.881348 213.163849 3524.110352 214.216843 22140.982422 215.105331 2567.140137 215.14386 3123.173584 219.020737 2876.985107 219.11734 4214.484375 221.132614 3166.337646 223.112274 2931.753662 223.148163 8298.242188 225.126617 3482.208008 227.142288 5099.180176 227.179062 3075.348145 229.121765 3575.415771 229.159302 2701.810303 233.133347 2828.649658 237.127853 4763.08252 237.162994 4147.04248 239.141418 2873.416504 239.179382 3016.05957 241.159073 5609.80957 243.137955 3769.733398 243.174469 2972.657227 247.148483 3687.571045 251.143341 3682.438477 255.138947 3322.398926 263.180664 3750.816406 265.160248 2770.359619 265.194946 12639.095703 266.247009 4910.144531 267.278992 3188.910889 268.26413 11332.969727 279.176147 3449.398438 279.210999 7265.212891 281.190613 5699.650391 283.205078 6549.324707 289.192932 5860.694824 293.258545 4943.871582 297.186279 2888.9646 297.220154 3045.018799 307.205963 19592.335938 308.268585 3157.376953 310.284973 2836.649658 311.269867 40084.703125 312.253326 124886.148438 325.216888 18187.248047 327.233185 2756.926025 327.31189 2744.943848 329.279266 2662.929688 353.17868 3084.105713 353.247314 26465.675781 353.29129 20717.082031 354.275208 122395.679688 371.261658 46013.695312 371.301788 978976.0 372.254028 5776.65918 372.302887 3140.992676 390.052155 2028.470459 393.976135 2131.389648 END IONS BEGIN IONS TITLE=CCMSLIB00016340668 PEPMASS=371.307 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C14:0 (delta mass:210.1996) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C24H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-17-24(27)25-19-18-21-20-26-23-16-14-13-15-22(21)23/h13-16,20,26H,2-12,17-19H2,1H3,(H,25,27) INCHIAUX=WKHRRBLLYDJXAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340668 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340668 SCANS=2263 55.018398 4454.817871 55.052593 2127.957764 55.054779 16833.601562 56.049919 1521.129639 56.384449 1123.397949 57.034111 6295.61084 57.070461 62509.449219 59.049496 2099.359375 60.044907 2206.446533 67.054688 41598.921875 68.057983 1428.529175 69.034088 1778.203735 69.070297 70245.8125 70.065468 1598.646606 70.073685 2273.153809 71.049507 15923.554688 71.085938 50619.769531 71.089584 2388.064453 72.04496 1803.490967 73.029083 1523.571289 74.060402 2098.28418 79.054626 15665.881836 81.070129 83407.859375 82.073601 3508.843262 83.049362 7884.893555 83.085785 46528.109375 83.090729 1932.743286 84.089027 1508.158691 85.028564 2389.396729 85.065025 18617.583984 85.101418 28467.035156 86.059967 1472.671387 86.096863 1524.702637 91.054504 8208.428711 93.070122 28790.212891 94.073349 1883.889526 95.049522 12651.556641 95.085701 94860.273438 96.089211 2074.818604 97.064957 133891.125 97.101372 40288.851562 98.06823 2800.070312 98.104881 1664.394531 99.044304 2124.426758 99.080666 19390.728516 100.07592 8184.531738 105.070427 10458.080078 105.236893 1568.197388 107.08567 26997.873047 108.088943 1960.543091 109.065254 5457.869629 109.101303 71218.640625 110.06015 3239.187012 110.104805 7747.038574 111.080879 12122.547852 111.117012 17291.59375 113.096184 8306.581055 115.0755 30938.064453 116.071136 1536.361084 117.05526 2315.772949 117.069931 2871.07666 119.085831 18616.662109 121.101357 51203.238281 122.104691 5803.638184 123.080605 8206.963867 123.116951 33883.460938 124.120094 2030.725464 125.096222 8961.033203 125.132645 2851.920654 126.055267 3291.807129 127.112183 11947.264648 131.0858 9741.578125 132.080887 6320.343262 133.101639 15971.739258 135.080856 6627.411621 135.116928 43216.984375 136.120209 5825.219238 137.09642 8401.994141 137.132599 17059.408203 139.075745 1733.313354 139.111969 8013.178711 139.148392 1426.102295 141.127701 7210.062012 143.073242 2982.378662 144.081009 1602453.25 145.084412 63399.527344 145.101822 8880.479492 147.116821 17845.712891 149.096375 17885.328125 149.132492 25173.390625 151.112213 10504.591797 151.148499 8143.809082 153.091354 6250.627441 153.127731 6622.033691 155.106354 3383.841064 155.14267 2385.337402 159.117065 10491.254883 161.107635 181396.515625 161.133057 13991.5 162.111115 2770.459229 162.136368 1777.327026 163.111588 5101.36377 163.149048 11371.855469 165.090897 2157.591309 165.127838 8455.90625 165.164169 2529.427246 167.106949 2114.618652 167.144302 2845.701904 169.122299 2565.240479 172.076553 2550.393066 173.132767 8348.945312 175.148895 7169.870605 177.164307 8838.546875 179.143494 2750.415527 179.18013 2897.082764 181.159744 1967.591187 183.138031 5813.714355 189.164001 7172.772949 191.180161 5803.786133 193.159882 2842.740479 199.147095 1905.245605 201.164597 2796.403076 203.180313 7917.33252 211.206467 1554.686401 215.164352 9016.383789 216.138077 15508.700195 217.194565 10780.40625 219.213074 1483.196411 227.126877 2154.270996 228.232468 26727.675781 235.205643 9184.058594 237.185272 2587.473145 239.237457 8290.486328 245.175858 1982.48938 254.247498 6239.107422 263.236633 2557.704102 274.216431 2043.619629 279.229492 2122.161133 280.231049 1784.58728 280.298828 2056.773682 283.263245 13414.316406 291.23056 7064.083496 298.308258 1716.45874 298.765961 1527.941895 299.273193 2654.289551 306.249573 2355.240479 307.262238 15557.244141 311.295837 1854.357788 317.283295 24944.673828 318.286438 10522.499023 324.259186 2086.630371 327.25296 6336.277832 331.264862 1583.371704 335.294525 91138.40625 336.297913 48562.789062 343.249908 7629.322266 352.261322 3153.596191 353.268433 4423.948242 353.306519 11201.897461 354.237488 2723.781738 354.278809 61407.917969 354.322388 2050.296387 354.342804 2106.866455 355.28241 5822.202148 370.234894 2663.759766 370.27478 10516.384766 370.317108 2211.481934 371.258972 9230.782227 371.307587 65843.039062 371.35434 2800.02832 372.290588 85995.820312 372.344116 3141.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016340669 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C15:0 (delta mass:224.2141) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C21H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20(24)23-19(21(25)26)16-14-15-18-22/h19H,2-18,22H2,1H3,(H,23,24)(H,25,26) INCHIAUX=HSOUVNDMMXNREC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340669 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340669 SCANS=2264 81.070053 82039.960938 83.085815 39538.605469 84.08094 4501424.5 85.064804 23321.285156 85.101341 52832.832031 86.096634 2654.891357 95.049179 3154.131836 95.085556 116999.679688 97.101311 27084.865234 101.107368 104819.382812 102.055046 10034.21582 102.09124 26668.919922 109.101395 54155.71875 111.091927 19430.048828 111.117271 20550.3125 112.075737 85733.359375 113.059708 3762.293945 119.513184 2893.135254 123.117043 29137.173828 125.132362 4743.410645 129.102295 3534361.5 130.086334 2020430.0 137.132751 10761.5 147.112885 1316669.875 151.148331 4849.261719 153.509369 2428.438477 224.236877 17187.587891 242.083176 2423.786133 242.248184 37112.175781 245.053452 2585.526855 257.643402 2211.956787 268.263336 22764.921875 308.294281 129381.015625 308.329315 4685.552246 310.78363 2168.584473 335.305786 134905.9375 345.475494 3178.836914 353.316742 196329.1875 354.300385 121668.875 354.344604 3639.185059 371.32724 3294532.5 END IONS BEGIN IONS TITLE=CCMSLIB00016340670 PEPMASS=372.228 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C15:4 (delta mass:216.151) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC=CC=CC=CC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C21H29N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(25)24-19(21(26)27)15-18-16-22-17-23-18/h7-14,16-17,19H,2-6,15H2,1H3,(H,22,23)(H,24,25)(H,26,27) INCHIAUX=SKNMVHNQEPBVLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340670 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340670 SCANS=2265 51.023533 1154.867554 51.86755 1030.080933 55.018257 2203.740723 55.054733 29094.669922 56.049961 1978.140137 56.965187 1856.443359 57.034016 5752.212891 57.070396 1304.12085 59.049561 3508.923096 62.06049 2460.284424 67.05455 10215.576172 68.654312 1294.503906 69.033875 2561.556396 69.070198 12263.213867 70.065453 10875.254883 71.049438 8878.225586 72.080994 16229.25293 73.028656 16269.585938 73.06485 2092.347656 74.060364 1967.713867 79.054405 14157.15625 81.033691 8194.800781 81.070007 32091.726562 83.049141 7381.612793 83.060623 2968.894531 83.08567 54463.148438 84.081085 13111.048828 84.088638 1436.717651 85.028435 3231.778809 85.06472 10592.958984 86.06002 1284.524902 86.09639 25636.388672 87.044022 8530.458984 89.059738 119526.945312 90.063148 7526.570801 91.054146 14148.799805 93.069908 23014.472656 95.04911 9601.632812 95.060394 17179.326172 95.085419 25905.199219 97.064774 9081.597656 98.059944 2103.354736 99.044083 6738.597656 99.080414 5855.273926 100.111794 1559.594604 101.059669 1895.268921 105.069817 23085.949219 107.049217 14827.100586 107.069847 2233.045654 107.085381 19645.0 109.064835 12945.606445 109.101105 17169.066406 110.071274 316652.21875 111.043678 2589.243652 111.074318 6401.710449 111.080612 7042.742676 112.075859 1525.735596 112.087021 1914.328369 113.05954 3451.70459 114.091179 2082.878174 115.075508 1693.530029 116.070595 5192.194824 117.069771 10870.87207 118.07341 1978.149048 118.086617 1544.342896 118.71183 1385.537842 119.085518 138618.578125 120.080635 9496.450195 120.088928 6084.861816 121.064766 6788.195801 121.101021 16035.798828 122.10482 1908.591187 122.387672 2014.043091 123.043602 2465.367188 123.080292 11714.385742 123.116585 3248.067383 123.248199 1473.858276 124.055832 1431.187866 124.0755 2689.577881 125.0961 7771.348145 126.091301 146700.0 127.039276 5548.841797 127.075485 3032.190918 127.094849 7098.681641 127.111351 2276.308105 129.054581 6356.824219 129.069839 6411.531738 129.091873 2690.786133 129.102325 6803.205566 130.065125 89724.984375 130.086212 7429.88916 131.085617 16459.837891 132.08075 2707.274902 133.06485 6882.550293 133.085938 62908.320312 133.100922 19044.021484 134.088882 3123.730713 135.080307 5964.277832 135.090057 1297.380127 135.116638 3401.341064 136.075378 1766.892212 137.059982 6274.021484 137.096191 5909.731934 139.075775 3444.131104 139.111923 2850.309326 141.068756 2344.066162 142.122589 1767.750488 143.070572 2659.735596 143.085678 5470.961426 145.064331 1845.155396 145.101456 17158.960938 147.080414 6675.796875 147.092239 5945.091309 147.117004 10643.334961 149.059067 1871.010986 149.096085 5452.945312 149.132675 8117.640625 151.075333 3015.972412 151.11145 3309.731201 153.053802 1737.768066 153.090927 3028.045654 155.085632 3492.395508 156.076828 422324.15625 156.841949 1439.700195 157.080704 13184.121094 157.101456 7720.855469 159.065582 1768.695923 159.116699 9769.092773 160.074646 2306.12207 160.755554 1374.248413 161.096359 6897.128418 161.132706 9554.957031 163.112228 6361.966309 165.018036 1581.03418 165.092102 2732.432129 167.105743 1767.534424 169.086868 2305.918701 169.100464 4536.666504 171.080399 2140.150146 171.116409 8547.075195 173.09584 2517.224609 173.132782 8412.601562 173.686188 1528.23291 175.111176 2679.45752 175.148117 2920.838135 177.090515 2348.974121 177.112579 10619.052734 177.126038 2123.835449 179.069672 1841.938477 180.102097 2624.9729 181.121857 2538.185303 183.116165 2539.013672 185.095749 2036.9021 185.131882 5481.482422 187.111893 3245.311523 187.148972 2402.081543 189.127182 3436.992676 191.106735 5915.605469 193.123001 1902.713257 194.11731 6059.387695 195.119019 2237.466309 196.133698 10502.171875 197.133255 3315.064697 197.493912 1430.620117 199.148392 8299.067383 201.163162 2090.421143 203.107147 2341.493896 203.154831 1916.261597 211.095978 2230.019775 212.128296 18476.013672 213.136185 16317.31543 213.163696 5367.344727 214.14444 11521.733398 215.143387 8926.094727 224.060226 8689.87793 225.165283 1666.827759 227.05629 1933.406006 227.179108 2366.170166 228.101547 2169.813477 229.049423 1400.565796 233.1539 10753.124023 235.170013 1389.625 241.156601 1512.944214 241.193741 2233.883545 242.068527 2501.957275 247.145523 1606.571899 248.150604 6029.20752 253.196518 1747.341064 255.076187 2621.504395 259.169098 1898.052979 273.159332 2214.424805 295.097687 2497.081055 313.111694 1583.255005 317.213409 2002.588135 319.24408 1757.210693 326.222595 21426.830078 327.19986 3058.869141 336.253082 2855.594238 337.252869 3310.791748 340.176941 1532.22644 342.966522 1845.653687 349.144043 7613.880371 353.189301 1716.246582 353.251343 3005.027344 354.258606 2157.112061 355.195038 6501.001465 355.263397 38675.875 367.154358 2014.297119 371.202911 3018.043457 371.23822 27055.162109 372.22821 225227.109375 373.123779 10979.179688 373.170746 9905.97168 373.198303 17406.751953 373.231415 17999.591797 373.276245 3159.858398 391.156067 1594.52478 END IONS BEGIN IONS TITLE=CCMSLIB00016340671 PEPMASS=372.274 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C15:0 (delta mass:224.2133) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C20H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(22)21-17(20(25)26)15-16-19(23)24/h17H,2-16H2,1H3,(H,21,22)(H,23,24)(H,25,26) INCHIAUX=ITYMEFRDGHGCQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340671 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340671 SCANS=2266 76.16227 30093.074219 79.054314 48276.558594 81.069969 2368224.75 83.080627 47620.714844 83.085594 1428632.125 84.044441 20389974.0 85.028465 285774.625 85.052391 24990.126953 85.064857 47455.300781 85.101189 1122679.0 87.564003 24999.914062 93.21981 26245.171875 95.085442 3188570.0 97.101151 1435488.625 97.107536 45294.648438 98.284714 22659.853516 99.080345 80096.8125 102.054878 14913269.0 102.856873 19214.457031 103.535393 18947.796875 109.101097 1696358.5 110.275894 22224.511719 111.116722 1098721.75 115.138084 30141.984375 123.116615 1050007.375 125.132294 385211.375 130.049774 46745064.0 131.033829 307219.3125 137.132309 602511.875 148.060272 48672268.0 151.148148 444981.0625 165.163498 48487.691406 170.091171 28614.806641 177.449036 22899.179688 207.210251 360306.375 225.221848 225359.4375 270.59256 34411.15625 326.269226 172915.484375 354.26355 338500.6875 358.837402 29401.751953 372.274261 1262230.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340672 PEPMASS=372.274 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aminoadipic acid-C14:0 (delta mass:210.1982) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C20H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(22)21-17(20(25)26)14-13-16-19(23)24/h17H,2-16H2,1H3,(H,21,22)(H,23,24)(H,25,26) INCHIAUX=LTQKDWZGPVLYJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340672 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340672 SCANS=2267 81.070038 43631.675781 83.085632 12210.279297 84.044479 463678.625 85.028389 4467.921875 85.101273 33932.550781 95.085503 69506.875 97.101181 15951.894531 98.060013 237392.3125 99.043602 2989.375732 102.055107 11457.294922 107.08609 2108.227539 109.094299 3400.911133 109.101242 41468.519531 111.116508 20249.628906 116.07058 918174.25 121.101074 2426.113037 123.116959 20442.597656 130.04985 997435.0 135.116653 3045.103516 137.132416 10774.005859 144.065491 303094.40625 145.049469 120350.382812 145.061264 4473.743652 151.147644 3425.404053 162.076065 1465306.125 187.976273 2703.055908 193.195496 2904.158203 211.205795 41999.308594 227.219833 2618.325195 242.174805 2455.584229 268.261078 2756.084961 269.267212 4532.092773 283.262512 7371.952637 294.242249 3956.692139 305.210815 3009.30127 326.269714 20937.826172 335.333984 2393.116455 340.248444 3880.742676 344.221191 2242.592285 354.263641 13319.9375 372.280121 295562.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016340673 PEPMASS=372.275 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aspartic acid-C16:0 (delta mass:238.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C20H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)21-17(20(25)26)16-19(23)24/h17H,2-16H2,1H3,(H,21,22)(H,23,24)(H,25,26) INCHIAUX=ZYJZBFYRVKLOAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340673 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340673 SCANS=2268 53.00264 1200.05481 53.985916 771.629578 55.018112 1482.302979 55.054512 20645.0 57.033871 3068.425293 57.070152 79902.375 58.073547 2118.868408 59.049492 2034.533203 60.044632 1491.444946 67.054337 40803.710938 68.057602 3709.767334 69.033546 1904.508179 69.069954 33540.941406 69.073586 1577.762085 70.028801 1737.321289 70.065056 1175.760498 70.073311 913.864868 70.365425 1677.860229 71.049164 5485.084961 71.085564 70482.835938 72.088974 4498.80957 73.028526 1176.875977 73.064758 1997.137085 74.023613 71066.015625 74.05999 2127.610107 74.096657 1053.956665 75.02681 1105.577759 75.043884 1128.301147 76.039352 5000.746582 79.054237 5612.17041 81.069862 53896.300781 82.073174 4177.78125 83.049072 7900.330566 83.085457 48647.769531 84.088852 1820.871094 85.064766 13900.254883 85.10112 44751.351562 86.060181 5874.470215 86.067871 916.161621 86.104408 3315.998047 87.043922 8882.791992 88.039253 279108.46875 88.075317 3291.875488 89.042656 4703.200195 89.059616 13783.733398 90.054741 3948.442139 90.063202 1205.231079 91.05439 1726.184326 93.069809 12814.834961 94.073112 1034.118408 95.049187 4629.856934 95.085495 77846.007812 96.088638 6450.218262 96.611366 778.699646 97.06485 8393.177734 97.101181 29563.648438 98.104599 2049.89209 99.044167 10409.900391 99.080338 5708.822754 99.116585 2046.466431 100.075485 1598.327515 100.112167 1961.674072 101.023117 1338.924805 101.059715 29560.705078 102.055054 4306.286133 102.062393 1378.842651 105.069839 6629.383789 105.877892 824.346924 107.085464 13116.045898 108.089043 986.454468 109.064911 3498.52124 109.101135 47647.648438 110.104233 4044.103027 111.044014 29747.775391 111.080437 7570.478516 111.116776 13882.201172 112.047173 1147.879028 112.075699 5221.226562 113.059708 13897.332031 113.096107 1555.130859 114.055443 920.269775 114.585686 995.232483 115.03878 9334.670898 115.074989 2114.996338 115.086525 28564.091797 116.034172 133968.484375 116.070435 8172.163086 116.089638 1809.963867 117.037628 1033.81311 119.085602 7212.124512 120.065689 2123.364746 121.064728 13586.438477 121.101196 12580.509766 122.067932 4852.813965 122.104439 1681.619019 123.08004 4111.277832 123.11676 22382.111328 124.075554 858.54895 124.120667 2329.109375 125.059784 1601.102173 125.095879 8104.649902 125.132339 1890.352661 126.054939 1211.687256 126.099098 849.907349 127.075119 1274.678955 127.111687 7490.500488 127.148064 1193.125854 128.070084 1231.426147 129.054596 23247.525391 129.090851 3498.602783 130.057678 1254.125854 131.07019 6300.531738 131.085526 3495.712646 132.065277 2103.566406 133.086563 6196.883789 133.101624 9296.268555 134.044708 798535.5625 135.048447 21826.203125 135.080658 1295.047241 135.116638 10940.229492 137.096252 2079.156982 137.132462 11650.795898 139.075119 1792.081299 139.111588 1679.468262 140.070404 16361.207031 141.089645 1004.18634 141.127258 1246.552246 142.158752 4455.310547 143.069977 8943.400391 143.084213 998.37793 143.106369 1577.917969 144.065399 1921.438354 145.100815 5295.007812 147.065002 21046.181641 147.080475 1349.485229 147.117096 7135.569336 149.096069 3038.935303 149.132248 6717.302246 151.111893 1880.963501 151.147766 5616.791992 153.090332 1427.053833 153.127258 4088.767334 155.106796 1364.146973 155.143036 5071.749512 157.060745 1299.560303 157.100449 1408.304443 158.081146 21994.685547 159.116669 6754.090332 161.080399 1975.738037 161.094833 1463.854858 161.132233 6099.791016 162.075653 1842.848633 163.111618 1585.092041 163.147858 3496.352295 165.090958 7660.881836 165.162979 1687.287476 166.094208 6994.999023 167.142822 1300.251221 168.065552 17022.21875 169.100937 980.500244 171.116562 1693.074951 172.09581 1288.607544 173.131989 3642.989502 175.096268 1544.073853 175.147736 1208.006226 176.0905 1234.223877 177.127136 1369.276123 179.105331 855.249512 179.179474 3567.182129 181.158218 987.151672 183.115921 910.191895 185.132202 1757.061401 186.075958 36183.59375 186.185074 2042.068604 187.078354 1111.647339 187.147507 3214.497314 189.11142 1784.692993 189.127441 1320.620972 189.163757 3106.965088 191.14267 1186.263672 191.179382 1217.518555 201.163956 3451.283936 205.195053 1717.534058 206.198135 945.501404 207.174362 1441.139771 207.21051 1454.046265 211.204544 1104.052246 213.127258 1132.851929 215.179672 1365.16687 218.453979 930.94574 218.475815 768.152954 221.225677 4699.412109 223.204788 3641.386719 225.162415 1049.764404 225.221451 9068.407227 226.220169 2091.51123 227.127106 14151.098633 227.199646 8025.710938 228.130951 16579.470703 229.132538 1646.507812 229.194946 949.911438 237.220993 1618.571655 239.236969 24951.603516 240.239731 5071.396973 241.21489 1347.057373 243.231186 2096.18335 245.224884 1458.569214 255.334793 956.586548 256.263153 5490.644531 257.246826 1149.44397 261.182953 1000.441711 263.238007 967.872131 266.250214 1275.056763 268.263184 43961.125 269.266602 14984.047852 282.241699 3689.128418 282.278381 11456.28125 283.262299 48487.179688 284.265198 6686.591797 289.252441 1447.168579 296.256958 1331.838379 298.273224 1884.908813 307.26239 1648.546387 309.277618 6830.201172 310.278961 2011.923218 312.252625 8592.630859 313.253845 1270.433105 329.248199 1003.391235 331.22229 5791.494629 335.257965 1601.781128 336.258301 1125.984375 336.295563 1716.393799 343.331329 1854.220947 344.173676 3245.929932 353.273529 1441.330933 353.31839 3882.815674 354.26355 16053.308594 355.189178 1960.843384 355.264435 4737.544922 356.21283 1394.190308 371.279022 25376.984375 371.370697 887.581421 372.242371 190502.9375 372.344147 18002.226562 372.382843 28112.666016 373.24295 34696.15625 373.348846 2309.496338 373.385925 3314.24292 END IONS BEGIN IONS TITLE=CCMSLIB00016340674 PEPMASS=372.284 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Citrulline-C13:0 (delta mass:196.1807) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C19H37N3O4/c1-2-3-4-5-6-7-8-9-10-11-14-17(23)22-16(18(24)25)13-12-15-21-19(20)26/h16H,2-15H2,1H3,(H,22,23)(H,24,25)(H3,20,21,26)/t16-/m0/s1 INCHIAUX=JHJJTNMLLKWTAC-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340674 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340674 SCANS=2269 76.040237 1669.98291 79.054825 16110.607422 81.034729 3131.44458 81.065926 5848.20166 81.07045 119074.03125 82.074562 9053.100586 83.050453 7170.01123 83.086113 55190.574219 84.045784 1544.116333 84.089973 1911.560669 85.02932 2180.633545 85.065483 11906.694336 85.102531 8727.460938 86.061432 6505.864258 87.04538 1702.226685 89.056366 1504.427124 89.061165 9361.165039 91.055603 11588.107422 92.847244 1313.288696 93.070343 33971.847656 94.074265 2016.596069 95.049652 13065.482422 95.080345 9160.233398 95.085976 170520.328125 96.089226 15219.426758 97.065308 12650.53418 97.07711 3391.453125 97.101631 65608.257812 98.061104 2980.978516 98.105362 3259.520508 99.04538 7409.17627 99.080887 16824.904297 100.077118 5182.239746 101.060631 2567.033936 102.055946 1660.420532 105.070114 11555.073242 107.050095 1803.040283 107.085876 20719.228516 109.065094 10319.589844 109.094742 7947.200195 109.101494 149382.96875 110.105026 14295.145508 111.045372 2424.37085 111.080757 20316.628906 111.118317 11084.510742 112.076797 1406.274658 113.06028 8065.26709 113.063942 13044.105469 113.071198 229543.109375 113.097168 3746.330566 114.055191 70130.117188 114.074478 14061.166016 115.059486 2434.401611 115.079224 8772.217773 115.086823 127748.195312 116.070786 14472.238281 116.091591 7856.928711 116.973236 1309.245117 117.070862 2271.207031 119.085747 14555.469727 121.066238 5827.529785 121.101357 19732.052734 123.044907 1849.822754 123.082054 13457.124023 123.10881 4882.566895 123.116936 78552.070312 124.121719 10536.667969 125.052444 1644.345947 125.061066 8657.113281 125.096329 26996.226562 125.681534 1533.126953 127.076973 5606.929199 127.113205 5554.681641 130.051086 2397.987305 131.08606 11304.038086 133.087387 8385.599609 133.101212 15210.484375 134.106384 1407.42334 135.080444 11072.350586 135.117035 12445.740234 136.923019 2057.127197 137.060226 2331.732422 137.097794 15226.035156 137.132294 12931.328125 139.076904 8910.5 139.113434 12805.571289 141.067627 10133.03125 141.09256 5734.956055 142.051254 5472.316895 143.071548 2129.645264 143.108337 6375.526855 145.100891 13132.351562 147.081604 7726.874023 147.116928 11899.388672 148.121887 1504.225464 149.096268 13952.738281 149.134216 7339.8125 151.039551 1685.823975 151.077652 2652.744141 151.111694 11531.869141 153.091003 14823.530273 153.128647 2783.93042 154.931747 12142.280273 155.106354 14268.855469 157.088089 2941.174316 157.103256 6147.880371 159.07637 851707.625 160.080078 61448.566406 161.08342 4657.394531 161.09845 7611.546387 161.134354 6401.349121 163.076355 1805.006348 163.111801 10448.362305 165.093445 6250.269531 165.129013 6175.277344 167.071472 2917.040283 167.10614 9775.354492 171.103912 2328.534912 171.11824 2243.837891 171.140366 1552.668823 172.942764 29159.765625 173.097198 5671.454102 173.105133 2179.966553 173.117523 12247.835938 173.133469 2385.596191 175.1138 8060.433594 175.15007 2007.10022 176.102997 10732.347656 177.092407 2859.947754 177.128967 2444.074951 179.108978 6406.647949 179.144958 2197.558594 179.179306 47059.1875 180.185089 6889.084961 181.124283 2810.101807 183.10257 2745.403809 185.119705 3260.165039 185.134293 1979.71106 187.112885 6753.869629 187.135086 2486.19165 189.1138 5674.312012 189.165222 1823.8573 190.95311 27444.035156 191.10881 2887.685547 193.124939 9082.880859 195.102997 3171.532959 195.140472 3210.809326 196.205704 12088.561523 197.19014 19675.806641 198.195404 2733.074219 199.097351 1404.668823 199.11467 1725.556152 201.149704 2514.907227 203.11026 1444.477173 203.129974 5051.170898 203.146362 1907.371826 205.124481 6149.325684 207.139404 2020.476196 209.120911 6375.711426 209.155487 2011.070801 211.134399 1769.843506 213.15007 1763.342285 214.216263 20871.105469 215.222031 2271.0 217.146469 9100.044922 217.198776 1471.676392 221.119232 2828.0 223.136063 6066.712891 231.16069 2746.605225 240.235733 8924.570312 241.146759 7551.032227 241.237823 2767.035645 243.288971 1419.358398 244.88118 1637.121094 245.230148 1774.415405 247.173874 1820.936279 254.247421 27517.199219 255.253494 1723.69104 257.192719 2852.33374 263.204834 2537.451416 268.263031 22893.505859 269.270966 7400.200195 273.188141 5106.240234 275.129944 1818.467407 275.205627 6624.925781 279.200714 1524.869629 291.093628 1626.605591 291.194305 9441.052734 292.199371 1749.614624 293.180634 1487.787109 293.212585 5164.964844 303.236267 1531.751587 309.110626 6816.962891 309.175873 1958.079224 309.209869 3174.598877 311.231201 1818.918213 311.273529 10856.036133 312.276764 1676.710083 313.213043 20943.386719 319.197327 1963.923096 319.2323 5597.936523 320.232544 1878.84021 321.246338 3113.861572 327.114624 45795.410156 328.122101 2880.38501 336.292755 4241.114746 337.245941 15854.635742 345.129913 5668.476074 355.258911 193181.171875 356.261993 54315.019531 357.27005 2850.282227 371.339661 1595.847778 373.161469 3519.006836 373.204834 23957.255859 373.261932 71061.515625 373.34967 2481.023193 374.204132 3149.06543 374.263489 13416.332031 398.96402 1635.279297 END IONS BEGIN IONS TITLE=CCMSLIB00016340675 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C16:2 (delta mass:234.199) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(27)25-21-20-22-16-18-23(26)19-17-22/h12-19,26H,2-11,20-21H2,1H3,(H,25,27) INCHIAUX=SGIZRWRDHPQVIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340675 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340675 SCANS=2270 80.23127 2248.462646 81.069977 10175.569336 83.085632 4900.670898 86.060295 2377.940918 89.83477 2333.469727 91.054077 6718.435547 93.070015 6795.588867 95.085464 13516.114258 97.064323 2529.57251 97.100731 3201.408691 105.297035 2304.762939 109.101082 8465.325195 119.085373 2757.207031 121.064743 269906.09375 123.116776 5333.307617 133.101303 3619.508301 135.117386 4250.660645 138.091278 68819.210938 147.116959 2443.57666 164.069534 4533.222168 217.195435 6523.250488 372.289917 30199.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016340676 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C18:0 (delta mass:266.2601) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C21H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h19,23H,2-18H2,1H3,(H,22,24)(H,25,26) INCHIAUX=CLHUCXCVFSEJRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340676 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340676 SCANS=2271 51.13081 846.486023 51.228794 858.276917 57.070221 1606.933472 59.891975 1040.363525 60.044754 9229.486328 67.211678 1117.153442 80.94783 1066.033081 85.101425 1331.518188 88.03907 5239.818848 89.907913 1088.81189 106.042709 2239.372314 106.049622 42564.210938 134.630325 1117.45459 339.917542 1423.028809 END IONS BEGIN IONS TITLE=CCMSLIB00016340677 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C17:0 (delta mass:252.2447) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(24)22-20(18(2)23)21(25)26/h18,20,23H,3-17H2,1-2H3,(H,22,24)(H,25,26)/t18-,20+/m1/s1 INCHIAUX=LNPKFFPXOTUAHH-QUCCMNQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340677 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340677 SCANS=2272 75.729958 1592.742432 79.470177 1428.498047 81.070076 1690.881348 93.189255 1307.814941 100.886421 1642.254028 102.054314 1968.530151 120.065643 13531.908203 133.391312 1580.917236 134.08136 1796.995728 143.747284 1608.035034 149.104111 1431.280151 170.679962 1909.725708 175.846161 1662.185669 205.124527 1733.165527 260.196075 1622.414307 283.261658 5157.236328 316.228821 1828.829956 331.221405 2889.344727 372.249359 6957.518555 378.425201 1918.77356 END IONS BEGIN IONS TITLE=CCMSLIB00016340678 PEPMASS=372.311 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C18:0 (delta mass:266.261) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C21H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h19,23H,2-18H2,1H3,(H,22,24)(H,25,26) INCHIAUX=CLHUCXCVFSEJRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340678 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340678 SCANS=2273 79.054352 9932.550781 81.069962 259480.6875 83.085617 153961.8125 84.080986 4844.320801 85.064857 8473.40918 85.097054 4574.878906 85.101204 267576.34375 88.039314 1310537.625 89.059906 3444.209473 93.069672 10067.613281 95.085472 397668.625 97.096161 2730.926514 97.101135 178056.484375 98.09639 186726.65625 99.080162 7418.90625 99.116592 14436.463867 102.091019 3789.837158 106.049797 10106735.0 109.101082 227687.03125 111.11676 79609.210938 113.132187 4804.031738 116.069832 3534.538574 116.106918 230870.65625 123.116722 97898.4375 125.132507 12668.635742 134.081299 8357.745117 134.117477 233605.734375 137.132523 38461.179688 147.076157 3920.89917 151.148376 12016.001953 153.164429 3958.458008 165.163788 10685.041992 172.097046 4137.587891 179.180435 3600.209473 193.195038 5476.942871 207.209152 3302.983398 237.420456 2968.153076 249.257278 13830.05957 267.268188 59975.09375 280.300079 10849.614258 283.262848 77319.640625 296.294495 4230.045898 297.277679 27317.185547 308.294708 38966.410156 326.305908 12505.298828 354.299988 214069.6875 354.337921 136465.28125 355.283813 51046.160156 355.324707 4090.76416 372.31015 91736.765625 372.348999 65593.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016340679 PEPMASS=372.311 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C17:0 (delta mass:252.2455) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(24)22-20(18(2)23)21(25)26/h18,20,23H,3-17H2,1-2H3,(H,22,24)(H,25,26)/t18-,20+/m1/s1 INCHIAUX=LNPKFFPXOTUAHH-QUCCMNQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340679 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340679 SCANS=2274 74.253952 0.0 74.254562 0.0 74.255165 0.0 75.059158 0.0 75.059776 0.0 75.060394 0.0 75.064095 100965.40625 75.06778 0.0 75.068398 0.0 75.069016 0.0 79.050728 0.0 79.051392 0.0 79.052055 0.0 79.054726 6273.085449 79.057373 0.0 79.058044 0.0 79.058708 0.0 81.062332 0.0 81.063026 0.0 81.063721 0.0 81.070641 277442.59375 81.07618 0.0 81.076874 0.0 81.077568 0.0 82.068497 0.0 82.069199 0.0 82.069908 0.0 82.073433 25030.748047 82.07766 0.0 82.078369 0.0 82.079071 0.0 83.078423 0.0 83.07914 0.0 83.079857 0.0 83.086319 245348.703125 83.091499 0.0 83.092216 0.0 83.092941 0.0 84.039253 0.0 84.039986 0.0 84.04071 0.0 84.045097 57799.566406 84.049324 0.0 84.050056 0.0 84.050789 0.0 84.083687 0.0 84.084419 0.0 84.085152 0.0 84.089539 23777.162109 84.093193 0.0 84.093918 0.0 84.09465 0.0 84.982338 0.0 84.983078 0.0 84.983818 0.0 84.987534 7719.809082 84.990509 0.0 84.991249 0.0 84.991997 0.0 85.023224 0.0 85.023964 0.0 85.024704 0.0 85.029167 21615.722656 85.03289 0.0 85.03363 0.0 85.034378 0.0 85.060417 0.0 85.061157 0.0 85.061905 0.0 85.06562 5943.71875 85.068649 0.0 85.069397 0.0 85.070137 0.0 85.095451 0.0 85.096199 0.0 85.096939 0.0 85.10141 133126.96875 85.106544 0.0 85.107285 0.0 85.108032 0.0 89.491684 0.0 89.492485 0.0 89.493286 0.0 89.496498 4826.974121 89.49971 0.0 89.500511 0.0 89.501312 0.0 90.032143 0.0 90.032951 0.0 90.033768 0.0 90.037819 11723.939453 90.041847 0.0 90.042664 0.0 90.043472 0.0 93.06427 0.0 93.065125 0.0 93.065971 0.0 93.070229 8778.248047 93.074509 0.0 93.075356 0.0 93.07621 0.0 95.077164 0.0 95.078041 0.0 95.078918 0.0 95.08596 449000.3125 95.092903 0.0 95.093781 0.0 95.094666 0.0 96.082176 0.0 96.083069 0.0 96.083961 0.0 96.089325 41615.347656 96.094772 0.0 96.095665 0.0 96.096558 0.0 97.093407 0.0 97.094315 0.0 97.095215 0.0 97.10157 269717.28125 97.107887 0.0 97.108795 0.0 97.109703 0.0 98.098427 0.0 98.09935 0.0 98.100273 0.0 98.104881 19392.123047 98.109482 0.0 98.110405 0.0 98.111328 0.0 99.074265 0.0 99.075195 0.0 99.076134 0.0 99.080811 9684.333008 99.08548 0.0 99.086411 0.0 99.087349 0.0 100.646423 0.0 100.647377 0.0 100.648338 0.0 100.652168 4746.089844 100.656021 0.0 100.656975 0.0 100.657936 0.0 102.042847 0.0 102.043823 0.0 102.0448 0.0 102.045776 0.0 102.055557 1878605.375 102.06517 0.0 102.066147 0.0 102.067123 0.0 103.050323 0.0 103.051315 0.0 103.052307 0.0 103.058266 87167.648438 103.065369 0.0 103.06636 0.0 103.06736 0.0 109.09169 0.0 109.092773 0.0 109.093857 0.0 109.101425 285911.15625 109.108925 0.0 109.110008 0.0 109.111084 0.0 109.284264 0.0 109.285347 0.0 109.28643 0.0 109.290771 5476.328613 109.295097 0.0 109.296181 0.0 109.297264 0.0 110.097183 0.0 110.098274 0.0 110.099373 0.0 110.104851 19480.59375 110.110413 0.0 110.111511 0.0 110.11261 0.0 111.107903 0.0 111.109009 0.0 111.110123 0.0 111.116791 80835.03125 111.124466 0.0 111.12558 0.0 111.126686 0.0 112.113274 0.0 112.114395 0.0 112.115524 0.0 112.120026 6835.953613 112.124489 0.0 112.12561 0.0 112.12674 0.0 120.024879 0.0 120.026131 0.0 120.027374 0.0 120.028625 0.0 120.029869 0.0 120.03112 0.0 120.032364 0.0 120.033615 0.0 120.034859 0.0 120.03614 0.0 120.037384 0.0 120.038635 0.0 120.039879 0.0 120.048615 0.0 120.049858 0.0 120.051109 0.0 120.052353 0.0 120.066086 7016039.0 120.078529 0.0 120.079781 0.0 120.081024 0.0 120.082275 0.0 120.083527 0.0 120.08477 0.0 120.086021 0.0 120.087273 0.0 120.088516 0.0 120.089767 0.0 120.091011 0.0 120.092262 0.0 120.093513 0.0 120.094757 0.0 120.096008 0.0 120.097252 0.0 120.098503 0.0 120.099754 0.0 120.100998 0.0 120.102249 0.0 120.1035 0.0 120.104744 0.0 120.10611 0.0 120.107361 0.0 120.108604 0.0 120.109856 0.0 121.053078 0.0 121.054337 0.0 121.055603 0.0 121.056862 0.0 121.069504 354409.53125 121.078217 0.0 121.079483 0.0 121.08075 0.0 122.061028 0.0 122.062309 0.0 122.063591 0.0 122.069984 11801.484375 122.076324 0.0 122.077606 0.0 122.078888 0.0 123.105019 0.0 123.106316 0.0 123.107613 0.0 123.116676 161590.234375 123.125793 0.0 123.12709 0.0 123.128387 0.0 124.111389 0.0 124.112701 0.0 124.114014 0.0 124.120575 7645.960449 124.125816 0.0 124.127121 0.0 124.128433 0.0 125.123466 0.0 125.124794 0.0 125.126122 0.0 125.132759 19669.980469 125.139351 0.0 125.140678 0.0 125.142006 0.0 134.020187 0.0 134.021667 0.0 134.023132 0.0 134.029022 4716.931641 134.034836 0.0 134.036301 0.0 134.037781 0.0 137.119217 0.0 137.120743 0.0 137.122253 0.0 137.132919 73303.664062 137.14212 0.0 137.143646 0.0 137.145172 0.0 138.126938 0.0 138.128479 0.0 138.13002 0.0 138.136169 6063.8125 138.142334 0.0 138.143875 0.0 138.145416 0.0 139.137955 0.0 139.139511 0.0 139.141068 0.0 139.148865 9231.15625 139.155243 0.0 139.156799 0.0 139.158356 0.0 151.134628 0.0 151.136383 0.0 151.138153 0.0 151.148727 43003.105469 151.156693 0.0 151.158447 0.0 151.160217 0.0 151.161972 0.0 165.147278 0.0 165.149292 0.0 165.151306 0.0 165.15332 0.0 165.163391 42648.523438 165.176361 0.0 165.178375 0.0 165.180389 0.0 175.706497 0.0 175.708694 0.0 175.710907 0.0 175.719742 5356.637695 175.728577 0.0 175.730789 0.0 175.733002 0.0 179.163269 0.0 179.165543 0.0 179.167816 0.0 179.179184 12902.376953 179.19072 0.0 179.192993 0.0 179.195267 0.0 227.309128 0.0 227.312378 0.0 227.315628 0.0 227.331879 11180.730469 227.34726 0.0 227.35051 0.0 227.35376 0.0 235.216232 0.0 235.21965 0.0 235.223083 0.0 235.240189 40236.722656 235.261642 0.0 235.26506 0.0 235.268494 0.0 236.222961 0.0 236.22641 0.0 236.229843 0.0 236.243622 5219.901855 236.258698 0.0 236.262146 0.0 236.265594 0.0 253.224228 0.0 253.228058 0.0 253.231873 0.0 253.254807 39085.191406 253.272659 0.0 253.276489 0.0 253.280304 0.0 254.227356 0.0 254.231201 0.0 254.235046 0.0 254.254272 11278.783203 254.281189 7994.878418 254.300507 0.0 254.304367 0.0 254.308212 0.0 278.257507 0.0 278.261932 0.0 278.266327 0.0 278.283936 9557.382812 278.305939 0.0 278.310364 0.0 278.314758 0.0 285.227661 0.0 285.232239 0.0 285.236816 0.0 285.259644 25406.726562 285.287109 0.0 285.291687 0.0 285.296265 0.0 307.007812 0.0 307.012909 0.0 307.018005 0.0 307.038422 5630.529785 307.05896 0.0 307.064056 0.0 307.069183 0.0 308.251587 0.0 308.256714 0.0 308.261871 0.0 308.292664 58532.894531 308.323334 0.0 308.328491 0.0 308.333618 0.0 309.239471 0.0 309.244629 0.0 309.249786 0.0 309.280731 25305.199219 309.301361 0.0 309.306519 0.0 309.311676 0.0 311.224548 0.0 311.229767 0.0 311.234955 0.0 311.255798 8466.897461 311.281891 0.0 311.287109 0.0 311.292328 0.0 326.246277 0.0 326.251862 0.0 326.257446 0.0 326.290985 30941.826172 326.320221 0.0 326.325806 0.0 326.33139 0.0 328.252167 0.0 328.257812 0.0 328.263458 0.0 328.297302 65930.617188 328.33136 0.0 328.337006 0.0 328.342651 0.0 336.242065 0.0 336.247925 0.0 336.253784 0.0 336.288879 65680.71875 336.322479 0.0 336.328339 0.0 336.334198 0.0 337.248779 0.0 337.254639 0.0 337.260529 0.0 337.289886 20245.271484 337.326355 0.0 337.332245 0.0 337.338104 0.0 354.232239 0.0 354.238556 0.0 354.244873 0.0 354.301788 535800.375 354.34494 0.0 354.351288 0.0 354.359589 0.0 354.365906 0.0 354.372253 0.0 354.378571 0.0 355.240723 0.0 355.24707 0.0 355.253418 0.0 355.30423 183192.203125 355.337921 0.0 355.344269 0.0 355.350616 0.0 372.233582 0.0 372.240387 0.0 372.247192 0.0 372.253998 0.0 372.294891 153970.375 372.338318 0.0 372.345123 0.0 372.351959 0.0 372.358765 0.0 373.184814 0.0 373.19165 0.0 373.198486 0.0 373.22583 8899.360352 373.266876 10988.456055 373.307922 26134.791016 373.335297 0.0 373.342133 0.0 373.348969 0.0 373.355804 0.0 404.037048 0.0 404.044769 0.0 404.05246 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340680 PEPMASS=372.311 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C18:0 (delta mass:266.2614) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C21H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h19,23H,2-18H2,1H3,(H,22,24)(H,25,26) INCHIAUX=CLHUCXCVFSEJRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340680 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340680 SCANS=2275 51.023678 1397.69519 52.042213 1434.434814 52.067802 1265.904053 56.503792 1576.817383 60.044827 7768.331055 66.560074 1524.525879 85.384613 1509.845093 88.039307 4090.932861 91.627113 1589.102051 106.049934 34534.933594 123.041626 1838.397827 128.445496 1748.4021 131.144196 1644.747681 132.125549 1558.265747 148.843567 1960.14917 165.977081 1711.675537 167.146286 1974.451172 169.98201 1896.712891 242.744476 1673.607056 251.436447 1722.882568 265.901459 1896.901367 288.160187 1566.304321 END IONS BEGIN IONS TITLE=CCMSLIB00016340681 PEPMASS=372.311 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C17:0 (delta mass:252.2459) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(24)22-20(18(2)23)21(25)26/h18,20,23H,3-17H2,1-2H3,(H,22,24)(H,25,26)/t18-,20+/m1/s1 INCHIAUX=LNPKFFPXOTUAHH-QUCCMNQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340681 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340681 SCANS=2276 81.069855 1535.437012 102.055145 35176.347656 120.065651 90367.054688 123.117645 1614.339478 132.954407 1509.610718 133.089157 1636.916748 140.319351 1498.073486 167.779114 1882.547119 211.489319 1506.989868 283.264099 2447.070312 305.484283 1552.476807 322.342072 1654.37915 354.299164 2771.815674 END IONS BEGIN IONS TITLE=CCMSLIB00016340682 PEPMASS=372.325 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C17:1 (delta mass:250.229) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC=CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C25H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25(27)26-23-22-24-19-16-15-17-20-24/h15-21H,2-14,22-23H2,1H3,(H,26,27) INCHIAUX=KAATXBNDRUPTJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340682 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340682 SCANS=2277 81.069969 2754.532959 83.085548 6239.84668 91.053963 2315.04541 95.085228 3370.213379 100.290329 1666.78064 103.053848 1478.050049 105.069923 104949.890625 106.085579 2102.312988 109.100975 2039.259644 121.100143 1378.950317 122.096375 74103.46875 148.075211 6495.784668 204.137543 1893.98877 218.151794 2107.159912 229.632797 1588.972656 257.771698 1701.213745 283.262939 23144.287109 332.62265 1827.598633 372.279297 2738.116699 372.324829 78370.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016340683 PEPMASS=373.249 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C11:0 (delta mass:168.1521) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C22H32N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h10-13,16,20,23H,2-9,14-15H2,1H3,(H,24,25)(H,26,27) INCHIAUX=QCQDCBGIMNCVQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340683 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340683 SCANS=2278 51.551529 1776.402832 51.91721 1788.572632 57.592171 1950.521973 59.930592 1727.074829 67.055222 2463.415283 73.047798 2878.200439 73.062202 1895.862793 76.392921 2083.242432 79.52739 2054.240234 84.364922 2341.513672 84.669861 2283.066895 91.058052 2633.298584 95.086189 14107.129883 130.065582 17385.451172 132.081146 3119.554199 142.08107 1915.945923 144.0811 3813.728027 146.060501 27630.869141 146.930984 2211.39917 151.149002 2499.841064 159.092102 73641.140625 169.061539 2430.55127 187.087646 2438.882324 188.071198 230164.546875 191.480011 2152.551758 193.937653 2800.193359 205.097824 85147.65625 238.123367 2550.776367 266.413818 2133.029297 268.982727 2277.770996 315.363495 2708.54248 327.18515 3649.328369 327.243988 21513.626953 345.194672 2541.326904 END IONS BEGIN IONS TITLE=CCMSLIB00016340684 PEPMASS=374.269 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C14:1 (delta mass:208.183) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C23H35NO3/c1-2-3-4-5-6-7-8-9-10-11-15-18-22(25)24-21(23(26)27)19-20-16-13-12-14-17-20/h12-18,21H,2-11,19H2,1H3,(H,24,25)(H,26,27) INCHIAUX=UGLZYRVWGIAMBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340684 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340684 SCANS=2279 75.067055 2068.034912 77.468666 2287.627197 77.472946 3013.066895 79.055077 5341.144531 81.070602 6666.561523 83.086067 2976.669922 90.977356 3925.648438 93.070351 9516.884766 95.086021 7138.064941 97.065338 6702.773926 106.712639 2261.739014 107.086067 9517.038086 109.101761 10823.438477 120.081078 312818.71875 121.101326 27690.382812 131.049393 8220.289062 135.11702 14180.254883 135.126312 2660.932129 149.06012 7788.65332 149.132874 4631.405273 150.274353 2332.983398 166.086395 214513.546875 184.888565 4718.222168 191.179596 8999.904297 207.509674 2351.245117 309.887268 3491.793701 309.916748 3169.257324 328.264679 4040.197021 374.270264 19875.701172 394.451477 2527.450195 END IONS BEGIN IONS TITLE=CCMSLIB00016340685 PEPMASS=374.273 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C15:0 (delta mass:224.2152) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C20H39NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21-18(20(23)24)16-17-25-2/h18H,3-17H2,1-2H3,(H,21,22)(H,23,24) INCHIAUX=MVODIAVIVSDFOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340685 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340685 SCANS=2280 56.0504 132823.6875 56.558327 1881.488281 56.74873 2029.64563 56.804436 2121.300293 57.070812 27927.902344 58.760406 2094.532227 61.011551 33691.320312 67.055168 5670.759277 69.070709 21282.845703 70.025085 2315.198486 71.086334 21739.423828 72.517807 2136.236328 74.060982 3847.383057 75.368927 2051.793457 75.757416 2077.999512 77.465958 2380.16333 81.070602 19312.835938 83.086372 12637.202148 84.04512 2412.219727 84.081505 2932.656982 85.101959 11259.246094 85.687683 2310.181641 95.08625 21327.148438 97.101845 11519.914062 102.055626 22771.113281 104.053459 505839.28125 109.10183 19344.28125 111.11747 5290.970703 123.117485 10003.542969 125.133354 3373.28125 133.032196 243457.640625 137.132538 5003.220215 141.722336 2598.843018 150.058762 768479.375 151.125824 2154.899902 186.322433 2449.999756 208.48201 2099.663818 218.706268 2382.374023 221.067734 2374.245605 280.26413 17876.710938 302.556976 2501.738037 307.580322 2417.967529 326.269501 115792.40625 328.267883 4374.572266 356.262177 2717.487061 374.273865 12659.013672 391.852325 2831.729492 END IONS BEGIN IONS TITLE=CCMSLIB00016340686 PEPMASS=374.304 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C16:1 (delta mass:236.2131) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C24H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(27)25-21-20-22-16-18-23(26)19-17-22/h14-19,26H,2-13,20-21H2,1H3,(H,25,27) INCHIAUX=LEMJPMAXQWGZTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340686 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340686 SCANS=2281 61.317184 897.873169 63.018959 942.3974 73.682686 936.251831 85.155914 1175.620361 91.911827 1313.414307 121.064682 27303.859375 123.044052 4598.719238 138.091522 6065.716309 155.809616 1138.750366 374.305237 7026.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016340687 PEPMASS=374.305 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C16:1 (delta mass:236.2139) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C24H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(27)25-21-20-22-16-18-23(26)19-17-22/h14-19,26H,2-13,20-21H2,1H3,(H,25,27) INCHIAUX=LEMJPMAXQWGZTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340687 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340687 SCANS=2282 82.09153 1412.667969 89.972336 1917.02832 104.053429 1425.42981 105.069931 1462.965942 109.101173 1864.152222 121.064804 33570.886719 133.380173 1829.820679 133.893631 1765.437134 138.09108 11252.265625 164.400177 1581.296143 210.621658 1833.516113 374.303406 21530.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016340688 PEPMASS=374.305 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C16:1 (delta mass:236.214) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C24H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(27)25-21-20-22-16-18-23(26)19-17-22/h14-19,26H,2-13,20-21H2,1H3,(H,25,27) INCHIAUX=LEMJPMAXQWGZTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340688 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340688 SCANS=2283 76.711685 1436.807495 77.168823 1346.514648 83.085777 2062.367676 88.626335 1460.695312 93.070107 2003.789673 94.961662 1495.218872 95.241486 1494.823608 105.94548 1370.521729 121.064941 67992.773438 122.096375 2114.124268 138.091583 21942.089844 164.070297 1752.504028 171.138702 1705.250366 181.617935 1481.032837 272.128204 1571.245728 277.205688 1677.15625 350.580322 1677.547119 374.232635 35637.929688 374.305298 27823.994141 END IONS BEGIN IONS TITLE=CCMSLIB00016340689 PEPMASS=374.306 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C16:1 (delta mass:236.2144) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C24H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(27)25-21-20-22-16-18-23(26)19-17-22/h14-19,26H,2-13,20-21H2,1H3,(H,25,27) INCHIAUX=LEMJPMAXQWGZTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340689 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340689 SCANS=2284 93.261749 1296.463135 94.132217 1337.002441 109.101852 1562.673828 121.064674 29559.34375 138.091461 10636.706055 144.867676 1615.462158 276.999146 1757.918823 374.233704 2099.997314 374.303986 25273.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016340690 PEPMASS=374.306 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C16:1 (delta mass:236.2146) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C24H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(27)25-21-20-22-16-18-23(26)19-17-22/h14-19,26H,2-13,20-21H2,1H3,(H,25,27) INCHIAUX=LEMJPMAXQWGZTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340690 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340690 SCANS=2285 77.06852 1410.976196 81.070251 2070.580566 93.069817 1558.501587 121.064842 57459.257812 121.858536 1461.548218 125.014381 1709.20166 138.091644 17980.306641 140.179062 1728.103027 148.446259 1610.507935 203.243179 1476.968262 204.663651 1387.942505 246.083298 1533.205444 303.533539 1742.382202 305.205536 1476.98645 310.056641 1633.903564 374.233551 1691.213013 374.305511 19350.029297 END IONS BEGIN IONS TITLE=CCMSLIB00016340691 PEPMASS=374.307 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C16:1 (delta mass:236.2153) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C24H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(27)25-21-20-22-16-18-23(26)19-17-22/h14-19,26H,2-13,20-21H2,1H3,(H,25,27) INCHIAUX=LEMJPMAXQWGZTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340691 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340691 SCANS=2286 62.664383 1145.432373 79.026108 1124.625854 90.9767 10657.008789 106.547836 1046.83667 108.261124 1145.799194 121.065109 11296.240234 122.2313 1196.431274 138.0914 1749.09314 272.631165 1110.976074 374.303955 4193.193359 END IONS BEGIN IONS TITLE=CCMSLIB00016340692 PEPMASS=374.307 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C16:1 (delta mass:236.2154) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C24H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(27)25-21-20-22-16-18-23(26)19-17-22/h14-19,26H,2-13,20-21H2,1H3,(H,25,27) INCHIAUX=LEMJPMAXQWGZTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340692 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340692 SCANS=2287 77.037659 2693.334229 77.0383 7536.381836 77.03894 12925.981445 77.039581 15427.769531 77.040222 13215.109375 77.040863 8007.663574 77.041504 3425.509766 79.052307 1035.332153 79.052971 3405.363281 79.053635 12136.826172 79.054306 21614.384766 79.05497 29739.037109 79.055634 25619.755859 79.056305 15475.682617 79.056969 6194.702148 79.05764 2398.832275 81.067368 527.467957 81.068062 4814.329102 81.068756 21541.988281 81.069443 62842.050781 81.070137 107459.929688 81.070831 135554.609375 81.071526 101948.828125 81.072212 58198.449219 81.072906 17967.888672 81.073601 3997.744141 81.074295 961.70105 83.047623 1783.923218 83.04834 5535.938477 83.049057 10085.649414 83.049774 12446.667969 83.050491 10776.890625 83.051216 6277.160156 83.051933 2182.188721 83.082802 507.975677 83.083519 3815.107666 83.084236 16588.890625 83.084953 52397.84375 83.08567 91043.03125 83.086395 119572.429688 83.087112 93997.9375 83.08783 55021.441406 83.088547 18428.964844 83.089264 4253.131836 83.089981 505.960449 85.099861 2327.754395 85.100609 11274.042969 85.101349 21717.021484 85.102097 30450.648438 85.102837 25183.998047 85.103584 14475.74707 85.104332 4683.269531 85.105072 2213.379883 86.058754 3167.612793 86.059509 11516.055664 86.060272 20247.769531 86.061028 25749.339844 86.061783 19637.183594 86.062546 11149.075195 86.063301 3367.484131 86.064056 1274.894775 91.050987 2103.92749 91.051811 3481.472168 91.052635 10754.943359 91.053459 33284.425781 91.054283 59242.6875 91.055107 80485.601562 91.055931 65838.429688 91.056755 38587.898438 91.057587 13105.255859 91.058411 2098.911133 93.06562 2764.107178 93.066475 3903.983643 93.067322 10270.966797 93.068176 35661.320312 93.069031 108341.78125 93.069878 186943.859375 93.070732 244981.859375 93.071587 192500.125 93.072433 113047.039062 93.073288 38120.53125 93.074135 9371.558594 93.074989 2639.838135 95.046837 2125.936035 95.047722 9257.478516 95.048599 20956.234375 95.049477 33740.714844 95.050354 36374.625 95.051231 24343.658203 95.052116 12257.72168 95.052994 2839.025635 95.08284 2593.286865 95.083717 13511.992188 95.084602 44415.835938 95.08548 77619.546875 95.086357 101882.078125 95.087242 79253.164062 95.08812 46205.277344 95.088997 14662.317383 95.089874 3282.62793 97.061897 885.088135 97.062805 5973.143066 97.063705 20172.146484 97.064613 35574.324219 97.065521 46771.640625 97.066429 36632.570312 97.067337 21286.302734 97.068245 7092.01709 97.069153 1532.12915 97.098152 1417.094849 97.09906 11758.676758 97.099968 42017.675781 97.100876 77079.078125 97.101784 107229.328125 97.102692 90263.734375 97.1036 54460.113281 97.104507 21420.771484 97.105415 6049.003906 97.106323 2056.937744 100.073479 2129.382568 100.074425 9453.919922 100.075378 19174.888672 100.076324 28411.277344 100.077278 25872.101562 100.078224 15800.982422 100.079178 6508.620605 100.080124 2724.703369 103.050476 268.730286 103.051468 5377.868652 103.05246 23093.570312 103.053452 50808.964844 103.054443 80472.210938 103.055435 83678.328125 103.056427 55301.160156 103.057419 27805.806641 103.058411 7646.413574 103.059402 1171.412231 104.947678 2212.549805 104.9487 5267.26416 104.949715 7366.080566 104.950737 7193.208008 104.951759 5162.349121 104.952774 2601.962158 105.043602 3914.236328 105.044617 7342.99707 105.045639 9065.40625 105.046661 7772.36377 105.047684 4355.089355 105.318825 3190.986816 105.319855 5829.717773 105.320877 7162.338379 105.321907 6046.007812 105.322929 3273.368408 107.081451 1047.763306 107.082504 3656.946045 107.083557 14110.154297 107.08461 34485.195312 107.085655 57007.832031 107.086708 63991.714844 107.087761 43566.023438 107.088814 22332.617188 107.089859 5659.067383 107.090912 830.631775 108.312111 4083.243408 108.313179 6308.741699 108.314247 7113.391113 108.315315 5893.457031 108.316383 3313.138428 108.589554 4148.255859 108.59063 6413.520508 108.591705 7246.120605 108.592781 6164.33252 108.593849 3830.321045 109.097847 1865.918701 109.09893 10667.801758 109.100014 28141.685547 109.101089 46723.527344 109.102173 54187.410156 109.103256 38364.097656 109.104332 20535.507812 109.105415 5869.202148 109.106499 1235.00708 111.077538 2871.753906 111.078651 9915.826172 111.079758 19883.673828 111.080872 29139.123047 111.081985 25956.425781 111.083092 15737.575195 111.084206 6216.132324 111.085312 2035.803589 111.113762 2634.117188 111.114868 12419.567383 111.115982 23108.951172 111.117096 32283.201172 111.118202 27382.960938 111.119316 16629.283203 111.120422 6840.279297 111.121536 1826.042847 114.089981 4583.117188 114.091141 8200.330078 114.092293 9616.761719 114.093452 7691.271973 114.094604 3864.595215 121.054634 15418.566406 121.055901 39508.855469 121.057159 87246.054688 121.058426 134071.953125 121.059692 149118.671875 121.060951 457912.78125 121.062218 1684530.25 121.063477 3677695.25 121.064743 5827140.0 121.06601 6106714.5 121.067268 4050373.75 121.068535 2049465.375 121.069794 611811.0625 121.07106 208146.484375 121.072327 150714.359375 121.073586 97559.375 121.074852 37035.207031 121.076118 18834.765625 121.095917 1855.503174 121.097183 10049.229492 121.09845 39386.878906 121.099709 74208.0625 121.100975 107072.140625 121.102242 99531.4375 121.1035 63224.335938 121.104767 28394.207031 121.106033 7142.129395 121.107292 1369.953125 123.113312 3261.244141 123.114609 13663.020508 123.115906 27792.460938 123.117203 41900.550781 123.118492 37984.5625 123.119789 22732.511719 123.121086 8714.956055 123.122383 1674.258667 125.130424 3140.762939 125.131752 6688.357422 125.13308 9119.71875 125.134407 8457.28125 125.135735 5195.775879 128.104553 3904.301758 128.105927 8330.337891 128.1073 11212.119141 128.108673 10574.095703 128.110046 7093.401855 128.11142 3244.232178 135.111145 1904.031372 135.112625 10583.232422 135.11412 38013.820312 135.115616 69426.648438 135.117096 96566.140625 135.118591 81737.59375 135.120071 49160.035156 135.121567 19455.050781 135.123062 5131.896973 135.124542 893.197266 136.072769 3921.634766 136.074265 7952.007324 136.075775 10774.929688 136.077286 10490.824219 136.078781 7212.724609 136.080292 3125.25415 137.12822 1497.644409 137.129745 4820.630371 137.131271 12974.40918 137.132797 19729.064453 137.134323 18445.785156 137.135834 11059.670898 137.13736 4325.271484 137.138885 1530.521118 138.078903 4908.437988 138.080429 13454.568359 138.08197 29117.248047 138.083511 38298.242188 138.085052 43071.355469 138.086594 147585.09375 138.088135 546875.125 138.089676 1131132.0 138.091202 1749481.625 138.092743 1734159.125 138.094284 1116550.25 138.095825 539127.3125 138.097366 160326.921875 138.098907 59193.394531 138.100449 46384.453125 138.10199 28596.230469 138.103516 12766.347656 138.105057 6511.043457 141.112091 3096.944824 141.113678 6212.399902 141.115265 8181.262207 141.116867 7772.062012 141.118454 5319.38916 146.057571 5161.445801 146.05925 7911.792969 146.060928 8386.128906 146.062607 6268.388184 146.06427 3109.826172 146.389648 2501.664307 146.391327 5919.662109 146.393005 8389.452148 146.394684 8198.457031 146.396362 5568.158691 146.398041 2527.442871 149.125595 778.786133 149.127335 4138.604492 149.129059 15926.808594 149.130783 33438.40625 149.132507 52202.402344 149.134232 52041.164062 149.135971 32889.441406 149.137695 15080.853516 149.13942 3100.809814 150.055649 3717.708496 150.057388 6278.112793 150.059128 6872.706543 150.060883 5209.10791 150.062622 2634.062988 151.145996 3490.733643 151.147751 5961.658691 151.149521 6858.528809 151.151276 5445.676758 151.153046 2657.41333 155.650497 3116.869873 155.652344 5759.116211 155.654175 6760.357422 155.656021 5332.955078 155.657867 2506.325928 163.141785 2648.860596 163.143753 7458.725098 163.145737 17100.291016 163.147705 27287.619141 163.149689 28616.951172 163.151657 18819.087891 163.153641 9123.168945 163.155624 1724.147949 164.062744 2277.922607 164.064743 10930.304688 164.066727 40718.105469 164.068726 81023.820312 164.070724 121489.71875 164.072708 113502.296875 164.074707 70687.023438 164.076706 31136.972656 164.07869 7731.645996 164.080688 2129.73999 177.16008 4897.592285 177.162323 9634.306641 177.164566 12886.587891 177.166794 12560.983398 177.169037 8905.318359 177.171265 4279.459961 206.108643 2628.965576 206.11145 6882.325195 206.114258 14794.416992 206.117065 22974.65625 206.119873 22716.384766 206.122681 14782.34668 206.125488 5320.891113 206.128296 1747.391968 219.198898 1224.057739 219.201981 7918.658203 219.205048 26423.560547 219.20813 48656.609375 219.211212 68951.523438 219.214294 60646.953125 219.217361 37103.140625 219.220444 15345.723633 219.223526 3062.864502 220.121964 1320.26001 220.125061 4409.773926 220.128159 13078.901367 220.131256 22632.691406 220.134354 28189.953125 220.137451 20918.951172 220.140549 11609.28125 220.143646 3229.424561 234.139359 5027.928711 234.142746 17234.283203 234.146149 30197.310547 234.149551 39764.726562 234.152939 31410.355469 234.156342 18284.386719 234.159744 6066.472656 234.163147 1288.439941 237.210693 2233.95752 237.214157 11211.303711 237.217621 22637.375 237.221085 33639.386719 237.224548 30050.65625 237.228012 17823.474609 237.231476 6485.078125 237.234955 964.47345 248.15509 2627.643799 248.158798 7078.853516 248.162506 11906.401367 248.166214 13753.069336 248.169922 11210.685547 248.17363 6226.473145 248.177338 2122.006348 254.233704 3449.126465 254.237549 16645.550781 254.241394 49380.972656 254.245239 83974.773438 254.249084 102736.804688 254.25293 75243.03125 254.256775 41735.8125 254.26062 12827.371094 254.264465 3662.834473 262.170471 4005.484375 262.1745 7603.687012 262.178528 10014.320312 262.182556 9532.192383 262.186584 6521.213379 262.190613 2980.828613 280.251587 3539.609131 280.256012 8130.180664 280.260468 14851.03125 280.264923 18857.765625 280.269379 13763.642578 280.273834 5404.612305 280.27829 1810.932983 282.269348 3723.323975 282.273834 6155.336426 282.278351 7142.47998 282.282837 6001.952637 282.287323 3379.41333 302.712677 5195.983398 302.717682 9091.244141 302.722656 11689.426758 302.727661 11173.998047 302.732666 7723.841797 302.73764 3478.781006 304.216919 3635.221924 304.221954 6254.313477 304.22699 7591.853027 304.232025 6561.040527 304.237061 3714.765381 328.217468 3845.797363 328.223114 6877.994629 328.22876 8094.123535 328.234375 6624.647949 328.240021 3530.501221 374.251862 4308.713379 374.258728 6242.757812 374.265594 34234.105469 374.272461 39051.53125 374.279327 127582.390625 374.286194 493425.4375 374.29306 1497830.0 374.299927 2559399.75 374.306793 3295270.75 374.31366 2539447.75 374.320526 1485516.75 374.327393 499110.96875 374.334259 148145.734375 374.341156 55352.890625 374.348022 38447.339844 374.354889 3362.654541 END IONS BEGIN IONS TITLE=CCMSLIB00016340693 PEPMASS=374.307 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C16:1 (delta mass:236.2159) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C24H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(27)25-21-20-22-16-18-23(26)19-17-22/h14-19,26H,2-13,20-21H2,1H3,(H,25,27) INCHIAUX=LEMJPMAXQWGZTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340693 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340693 SCANS=2288 81.070152 8921.845703 83.085739 8069.867188 91.054222 2685.407227 93.069801 12054.504883 95.085716 8666.164062 97.101517 6791.231445 102.055199 1777.247559 103.054359 2702.50415 104.053024 51057.074219 109.101372 3026.996094 111.116608 2161.178223 121.065002 345601.5 121.101189 6036.730957 133.031937 31248.273438 135.117249 6426.760742 136.436874 1607.11145 138.091537 104592.835938 149.132507 2658.4646 150.046753 2608.717285 150.058731 73194.6875 185.349396 1674.863159 265.974182 1720.717896 271.167084 1798.221069 296.53717 1861.370605 326.270111 14519.466797 374.305847 76407.179688 399.793945 2092.509521 END IONS BEGIN IONS TITLE=CCMSLIB00016340694 PEPMASS=374.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C18:2 (delta mass:262.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C23H39N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)25-19-18-22-20-24-21-26-22/h14-17,20-21H,2-13,18-19H2,1H3,(H,24,26)(H,25,27) INCHIAUX=YHTMBUNQESBXMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340694 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340694 SCANS=2289 80.457436 4103.019531 81.069901 2162.580811 83.060547 17658.322266 90.97657 6400.95752 93.069916 1514.24585 95.060341 1058880.25 110.190636 2527.447266 112.086853 857530.9375 114.029472 1645.340454 114.036469 1770.857056 117.053772 1166.475708 121.209534 1355.108887 196.05574 1236.336304 217.78006 1387.222168 267.904083 1293.932495 279.66568 1764.698608 356.306519 53758.699219 365.22702 1479.665283 374.316559 1267174.625 386.307465 2311.013184 END IONS BEGIN IONS TITLE=CCMSLIB00016340695 PEPMASS=374.342 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C17:0 (delta mass:252.2454) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC(=O)NCCc1ccccc1 INCHI=InChI=1S/C25H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25(27)26-23-22-24-19-16-15-17-20-24/h15-17,19-20H,2-14,18,21-23H2,1H3,(H,26,27) INCHIAUX=YSYPFVNPBBBCFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340695 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340695 SCANS=2290 52.617825 1827.302368 53.038708 2176.878418 55.054447 3779.739014 55.396122 2308.981934 57.070168 31035.714844 67.054329 11634.771484 68.390144 2162.392822 69.069855 6622.583496 69.805893 2784.467529 71.085541 22504.193359 74.53019 2021.564941 78.046028 2616.34082 79.053986 11406.231445 81.069946 14751.929688 83.085434 8698.671875 85.101166 9740.147461 88.022522 1895.543823 93.069916 5848.682129 95.085655 18617.583984 97.101067 6538.873535 103.054344 9257.594727 105.069931 463100.8125 109.101036 9392.655273 111.116798 2848.047119 121.101295 2946.461914 122.096382 301245.6875 123.116676 2541.508057 146.096588 7588.949219 148.121109 2435.853271 270.279297 6188.772461 300.95871 2174.205078 356.923889 2378.458984 374.341949 269732.5 391.243317 2404.37915 END IONS BEGIN IONS TITLE=CCMSLIB00016340696 PEPMASS=376.284 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C18:4 (delta mass:258.1976) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC=CC=CC=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C23H37NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h12-20,22H,4-11H2,1-3H3,(H,24,25)(H,26,27) INCHIAUX=CPKTZCSOPFEBGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340696 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340696 SCANS=2291 53.039288 3116.086914 54.094868 1373.726318 55.018425 5931.950195 55.054909 22259.21875 57.034248 1820.960571 57.07056 20470.058594 59.049824 1479.095337 62.060707 10754.021484 67.054802 60141.664062 68.058212 2898.486084 69.034027 3467.330566 69.070465 24104.455078 70.065735 7096.05127 70.369064 7210.765137 71.049751 3452.195557 71.086159 9754.095703 72.081306 25405.382812 77.841194 1511.941284 79.054695 49524.925781 80.05806 2459.495605 80.533798 1553.199219 81.070343 63758.242188 82.073456 1906.999146 83.049683 6548.901367 83.085907 11273.147461 83.606842 1485.976318 84.081108 3054.758057 85.028862 5926.830078 85.06517 13921.69043 85.1017 6581.233398 86.096863 3562.876953 89.060181 2884.70752 90.055305 170836.15625 91.054443 72249.734375 92.057777 3546.12207 93.070236 63188.230469 93.076225 2194.813477 94.518196 1635.310547 95.049522 6494.924316 95.085808 53418.8125 96.089241 1856.2052 97.065392 11995.750977 97.101387 6510.366211 99.044441 2655.089355 99.080643 3795.053467 105.070099 61096.300781 106.073547 6867.671875 107.049164 2989.143555 107.085625 35696.59375 108.089325 2363.149902 109.065079 11300.660156 109.101448 21003.255859 111.080986 2017.42627 112.076118 3376.063965 115.05394 2228.851074 116.06234 1986.530518 117.054893 1585.387817 117.069878 24617.300781 118.086472 12103.070312 119.077171 2330.670898 119.085594 61216.496094 120.080727 3088.206543 120.088814 7169.444336 121.064903 6545.34082 121.101204 38985.878906 122.104645 3260.699951 123.080505 6201.952148 123.116943 7026.916016 125.095985 3203.687256 129.018204 3632.925781 129.070038 16136.131836 131.085434 35153.960938 132.088791 3600.640869 133.085648 2570.056396 133.100983 41837.421875 134.104477 6033.024414 135.08046 6294.420898 135.116745 20698.810547 136.075806 1713.563477 137.096146 2219.909668 137.132385 3488.003174 141.069489 1988.678467 142.077759 2416.82373 143.085434 20865.605469 145.101135 24840.873047 145.554993 1357.413208 146.10405 2242.958252 147.080612 6174.004883 147.116669 25947.453125 148.120331 2633.630371 149.096085 15559.333008 149.132294 7381.943359 155.085724 2412.886719 156.065338 2502.920898 157.100937 16763.539062 158.08139 1531.870239 159.116577 16392.701172 160.120483 2335.910156 161.096115 6842.287598 161.132431 13816.861328 162.136063 1813.302856 163.111572 1914.336304 163.147873 7334.687988 169.1008 3598.633057 171.116623 21544.972656 172.086273 2420.464355 173.131866 10215.464844 175.111603 8175.121094 175.148117 13964.680664 176.150711 2365.140137 177.12648 3423.006836 177.163528 6996.452637 183.116867 2710.945068 184.072891 3250.509766 185.08168 2331.236328 185.132416 20839.224609 186.13562 3322.978516 187.111847 2326.733398 187.148026 7285.191406 188.151245 1837.745361 189.12764 7314.276855 189.163757 17310.845703 191.179474 7936.362793 197.131531 2061.046143 199.148117 10791.077148 201.163589 7008.930176 202.165939 1794.43689 203.142975 3250.745605 203.17897 29682.277344 204.1819 3363.311768 205.157913 2958.328613 213.163406 7080.544922 214.167114 1797.847656 215.142578 1551.65686 217.159393 1654.764038 222.720581 1479.41687 227.142624 1758.191772 227.178696 1820.127441 243.087311 10463.321289 243.210205 8202.960938 245.225433 15293.998047 246.228806 2321.441895 259.241974 8141.908691 269.225586 34531.21875 270.230133 7387.437012 285.220825 2569.084961 287.236206 59401.753906 288.238831 12138.97168 356.264496 14174.581055 358.273102 2384.865479 359.184479 1910.338745 374.265503 1915.756348 374.30307 8618.53418 375.210815 14485.611328 375.250092 51666.511719 375.295868 8121.334961 376.210663 5979.341309 376.284058 52981.109375 376.316895 4607.104492 377.14325 13897.633789 377.223389 6138.869629 377.26239 35868.152344 378.265564 2170.627441 END IONS BEGIN IONS TITLE=CCMSLIB00016340697 PEPMASS=376.285 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C14:0 (delta mass:210.1984) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C23H37NO3/c1-2-3-4-5-6-7-8-9-10-11-15-18-22(25)24-21(23(26)27)19-20-16-13-12-14-17-20/h12-14,16-17,21H,2-11,15,18-19H2,1H3,(H,24,25)(H,26,27) INCHIAUX=GFNNQTYRJPFJGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340697 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340697 SCANS=2292 50.785568 876.817932 57.070343 10085.092773 66.426842 966.57019 67.054436 1309.302734 69.070122 2365.964111 71.085762 9623.125 71.261337 1137.432495 71.563385 1209.182617 81.07003 4693.105469 83.085754 1320.801025 85.101631 4091.221924 89.059814 2182.108154 91.054565 1364.697998 95.085602 6443.33252 97.101105 1167.803101 99.081253 1115.736816 103.054024 1227.873047 109.101517 2809.962891 120.080833 261823.96875 121.084053 6085.722168 123.116615 1254.072388 131.000336 1578.575928 131.048996 6165.160645 140.984726 1438.504028 143.000061 1159.143799 143.972397 1471.781372 149.060394 5352.427734 157.016357 1914.830078 166.086395 189455.75 166.999741 1424.833496 167.037048 1479.811523 167.089783 8202.541016 169.015808 1600.720825 170.994797 2111.876465 174.989655 8369.333008 185.010742 6079.170898 189.006027 14946.816406 191.302048 1177.556396 199.025101 1048.901855 203.021088 6387.681152 207.066956 1166.55249 210.691071 1256.577515 215.020828 1366.688843 223.026703 2710.765137 225.042267 9664.341797 227.05835 2213.803223 239.058029 3030.106689 243.052277 2910.572021 269.469269 1233.947754 279.088928 4985.080078 289.2677 1743.709473 333.138428 1990.897461 335.151276 19043.625 335.255615 43433.945312 336.153687 1296.636353 336.258545 4393.038086 376.281433 1469.740356 376.321655 2334.834473 377.266235 37593.503906 394.778137 1161.883179 END IONS BEGIN IONS TITLE=CCMSLIB00016340698 PEPMASS=376.285 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C14:0 (delta mass:210.1986) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C23H37NO3/c1-2-3-4-5-6-7-8-9-10-11-15-18-22(25)24-21(23(26)27)19-20-16-13-12-14-17-20/h12-14,16-17,21H,2-11,15,18-19H2,1H3,(H,24,25)(H,26,27) INCHIAUX=GFNNQTYRJPFJGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340698 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340698 SCANS=2293 52.052109 2725.851074 55.054825 26137.619141 56.049969 18940.919922 57.070423 94629.828125 63.006626 3464.868164 67.054649 31499.708984 69.070267 65434.988281 71.085876 81071.257812 77.038979 3539.229004 79.054489 3971.784424 81.070107 89638.15625 83.08564 47344.339844 85.101326 44593.519531 90.846718 7096.217773 91.053894 8129.21582 93.070076 6926.145996 95.085587 96830.132812 95.091599 2933.033936 97.101234 72145.203125 103.054054 38751.558594 104.052902 14410.060547 106.048798 41037.988281 107.049049 21889.59375 109.10128 41245.734375 111.116776 36791.445312 120.047104 5047.503906 120.06282 32817.960938 120.066948 21419.53125 120.080849 4290907.5 120.095192 23943.3125 120.098824 26130.576172 120.103882 9876.520508 120.109047 4736.331055 123.117035 32926.835938 131.04924 99574.328125 133.03157 10580.40625 134.036057 4335.102539 134.060165 86417.695312 135.027313 16264.40918 135.044113 15237.412109 137.132736 21714.277344 138.058365 3884.959961 148.075317 4012.1875 149.059723 70283.523438 150.058212 21158.376953 151.061462 10013.523438 152.054276 56297.820312 152.070816 160616.234375 152.083191 6381.377441 166.031754 5307.964355 166.048981 8454.499023 166.057358 27256.0625 166.063034 22693.529297 166.086395 3498552.25 166.109695 20149.943359 166.11554 23316.21875 166.123947 7947.881836 166.132416 6177.166016 188.49498 4377.993652 193.195679 6027.192383 244.650894 5935.137695 296.162292 3388.897461 301.471985 3510.852783 326.26767 3971.882812 330.280334 23910.832031 334.89386 3826.806396 335.253937 4641.32373 358.275574 9004.032227 376.282562 91656.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016340699 PEPMASS=376.319 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C16:0 (delta mass:238.2277) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(27)25-21-20-22-16-18-23(26)19-17-22/h16-19,26H,2-15,20-21H2,1H3,(H,25,27) INCHIAUX=SPKNIDSCODQFHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340699 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340699 SCANS=2294 75.514557 1215.88501 75.679665 1244.019043 94.519981 1227.013062 95.915161 1610.845581 97.003021 1396.163208 121.06472 16203.928711 138.091507 3155.498047 152.322906 1446.344971 170.912949 1631.900757 180.76564 2139.900146 297.553894 1578.449829 374.479553 1707.324341 376.318939 80869.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016340700 PEPMASS=376.319 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C16:0 (delta mass:238.228) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(27)25-21-20-22-16-18-23(26)19-17-22/h16-19,26H,2-15,20-21H2,1H3,(H,25,27) INCHIAUX=SPKNIDSCODQFHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340700 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340700 SCANS=2295 80.521828 1310.465942 81.069717 2155.364502 83.124184 1587.975708 83.771988 1462.126343 92.739822 1494.746338 107.966835 1614.506958 121.056152 1651.603516 121.064857 46277.671875 138.0914 14554.398438 147.079453 1649.415649 244.678802 1648.386719 289.737091 1662.811768 313.555939 1679.027466 345.913025 1895.173584 376.319092 186156.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016340701 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C16:0 (delta mass:238.2283) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(27)25-21-20-22-16-18-23(26)19-17-22/h16-19,26H,2-15,20-21H2,1H3,(H,25,27) INCHIAUX=SPKNIDSCODQFHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340701 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340701 SCANS=2296 75.680092 1448.76416 80.948128 1826.443237 82.425453 1502.849854 88.56678 1342.666382 92.228729 1314.417725 99.785599 1390.631348 103.794754 1376.110962 121.064842 52941.417969 138.091187 15685.87793 171.138306 1625.684204 184.675659 1502.583618 367.031799 1604.06543 376.319305 128633.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016340702 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C16:0 (delta mass:238.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(27)25-21-20-22-16-18-23(26)19-17-22/h16-19,26H,2-15,20-21H2,1H3,(H,25,27) INCHIAUX=SPKNIDSCODQFHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340702 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340702 SCANS=2297 81.486488 1526.666992 84.157326 1346.272095 91.761909 1388.790405 91.915131 2718.267822 105.07032 1801.030884 121.064789 29951.923828 122.096687 6296.14502 132.136719 1653.042969 138.091431 10143.768555 250.156845 1884.590332 342.304657 1617.744385 358.311249 1971.312744 376.321381 12580.947266 391.728882 1668.427246 END IONS BEGIN IONS TITLE=CCMSLIB00016340703 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C16:0 (delta mass:238.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(27)25-21-20-22-16-18-23(26)19-17-22/h16-19,26H,2-15,20-21H2,1H3,(H,25,27) INCHIAUX=SPKNIDSCODQFHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340703 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340703 SCANS=2298 78.091499 1439.009521 90.52063 1497.51123 121.06501 17558.09375 122.096336 1993.288696 138.091873 8211.102539 179.260361 1644.5979 198.273758 1961.169678 217.502731 1852.842285 376.321198 13432.373047 END IONS BEGIN IONS TITLE=CCMSLIB00016340704 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C16:0 (delta mass:238.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(27)25-21-20-22-16-18-23(26)19-17-22/h16-19,26H,2-15,20-21H2,1H3,(H,25,27) INCHIAUX=SPKNIDSCODQFHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340704 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340704 SCANS=2299 56.750187 1575.979004 57.070213 8132.604004 59.707672 1400.287231 61.554901 1796.36145 66.104393 1597.869751 71.085648 10072.84668 71.681931 1459.619263 74.152512 2022.984497 78.067131 1800.310059 83.085495 3250.831787 89.059769 2490.040771 92.202759 1703.060791 102.634247 1630.169312 112.729401 1700.185791 117.796776 1687.656128 121.064842 216236.84375 122.068596 3884.070557 138.091415 70279.164062 182.451263 1777.331421 184.827576 1685.82251 237.95462 2456.212646 333.149628 3373.280273 335.16626 17607.755859 336.168884 2744.267578 376.322479 13656.428711 END IONS BEGIN IONS TITLE=CCMSLIB00016340705 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C16:0 (delta mass:238.2313) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(27)25-21-20-22-16-18-23(26)19-17-22/h16-19,26H,2-15,20-21H2,1H3,(H,25,27) INCHIAUX=SPKNIDSCODQFHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340705 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340705 SCANS=2300 76.866699 1195.062378 76.86734 2285.428467 76.867981 2883.558594 76.868622 2524.158447 76.869255 1462.136108 77.037651 1823.864258 77.038292 3993.468506 77.03894 6170.79834 77.039581 6963.742676 77.040222 5716.144531 77.040863 3294.52124 77.041504 1299.285034 80.038086 1140.938965 80.038765 2270.252686 80.039452 2833.928955 80.040131 2325.163574 80.04081 1136.405029 81.067398 36.910957 81.068092 1936.576172 81.068787 7962.263672 81.069481 20566.568359 81.070168 34452.6875 81.070862 41369.15625 81.071556 30136.330078 81.07225 16774.511719 81.072937 5042.069336 81.073631 1171.964966 83.083618 1352.295898 83.084335 5342.763184 83.085052 14508.18457 83.08577 24440.873047 83.086487 29900.134766 83.087204 21974.367188 83.087929 12215.071289 83.088646 3340.526611 83.089363 206.364227 85.09845 622.361755 85.099197 2454.904541 85.099945 9149.461914 85.100685 24110.751953 85.101433 40257.523438 85.102173 48982.058594 85.102921 36086.277344 85.103668 20241.451172 85.104408 5776.134277 85.105156 413.105316 91.051804 1683.482666 91.052628 7369.884766 91.053452 21136.158203 91.054276 35992.714844 91.055099 46453.242188 91.055931 36381.875 91.056755 21321.835938 91.057579 7006.600098 91.058403 1231.150513 93.065598 1114.000366 93.066452 1541.737793 93.067299 4044.391846 93.068153 14548.458984 93.069008 43118.066406 93.069855 73656.164062 93.070709 93524.140625 93.071556 70827.351562 93.072411 40589.003906 93.073265 12858.564453 93.074112 3404.754883 93.074966 1202.164917 95.046196 982.949463 95.047073 2210.960205 95.047951 6847.442871 95.048836 13554.003906 95.049713 20687.796875 95.050591 20215.658203 95.051468 12559.791992 95.052345 5460.697754 95.05323 762.858093 95.081917 1184.723389 95.082794 2571.052734 95.083672 9708.995117 95.084549 30588.308594 95.085434 52828.496094 95.086311 68782.679688 95.087189 53338.398438 95.088066 31085.707031 95.088951 10103.298828 95.089828 2646.236816 95.090706 955.549011 96.436424 1404.414307 96.437325 2313.728027 96.438217 2673.464355 96.439117 2255.297363 96.440018 1278.733032 97.098267 606.639465 97.099174 2145.899902 97.100082 6994.589844 97.10099 12422.000977 97.101898 16659.144531 97.102806 13500.998047 97.103714 7946.692383 97.104622 2641.556885 97.105522 424.119202 99.080116 1860.282959 99.081055 2963.74707 99.081985 3155.75293 99.082924 2342.702881 99.083862 1102.717773 103.050537 1081.13147 103.051529 4329.060059 103.052521 16074.683594 103.053513 33039.144531 103.054504 50639.375 103.055496 49359.164062 103.056488 31452.019531 103.05748 14786.552734 103.058472 3837.126465 103.059464 832.9599 106.996292 1051.158691 106.997345 2381.033936 106.998398 3763.106445 106.999443 4383.527344 107.000496 3785.259033 107.003647 45.070633 107.004692 3593.907227 107.005745 7077.571777 107.00679 8455.631836 107.007843 3709.957275 107.008896 1512.724854 107.009941 218.085907 109.09687 49.508419 109.097954 1589.069824 109.09903 6947.473633 109.100113 16210.795898 109.101196 26253.935547 109.102272 28772.205078 109.103355 19551.396484 109.104439 10083.354492 109.105515 2660.342041 109.106598 430.281342 111.114189 1116.685181 111.115303 2893.571777 111.116409 5007.402832 111.117523 6068.532227 111.118629 5358.516602 111.119743 3379.958496 111.120857 1375.023682 121.054718 12070.552734 121.055977 27099.654297 121.057243 60276.835938 121.058502 90578.226562 121.059769 112524.523438 121.061028 323867.03125 121.062294 1116490.375 121.06356 2294551.75 121.064819 3549308.25 121.066086 3539428.0 121.067345 2278749.0 121.068611 1098185.5 121.069878 308744.71875 121.071136 99725.640625 121.072403 80981.414062 121.073669 53056.125 121.074928 21992.052734 121.076195 9155.295898 123.111931 237.972427 123.113228 2117.488525 123.114525 7291.533203 123.115822 13163.699219 123.117119 18228.001953 123.118408 15399.268555 123.119705 9133.867188 123.121002 3390.158203 123.122299 559.084412 136.072754 1178.742432 136.074265 2459.583252 136.075775 3223.487305 136.077271 2928.707764 136.078781 1754.843262 138.078979 3672.958008 138.080521 7804.918457 138.082062 18125.951172 138.083588 25061.431641 138.085129 32857.78125 138.08667 105682.5625 138.088211 367133.8125 138.089752 726415.5 138.091293 1093118.5 138.092834 1037492.625 138.094376 654827.125 138.095901 300279.625 138.097443 85335.703125 138.098984 30339.652344 138.100525 25454.732422 138.102066 15186.738281 138.103607 6010.133789 138.105148 1831.841064 239.226547 827.399658 239.230057 2213.791992 239.233566 3987.930176 239.237076 7465.114746 239.240585 4627.214844 239.244095 3116.637939 239.247604 1506.602295 245.660141 1081.343872 245.663803 2388.181885 245.66745 2978.893311 245.671112 2402.16748 245.674759 1217.362915 256.249786 978.861816 256.253662 4327.350586 256.257568 11473.417969 256.261444 19292.513672 256.26535 23475.738281 256.269226 17282.019531 256.273132 9660.742188 256.277008 2653.077637 256.280914 153.917206 282.264832 696.181335 282.269318 2162.678223 282.273834 5757.225586 282.27832 9156.767578 282.282837 8883.943359 282.287323 5284.98291 282.29184 1879.895386 282.296326 971.919067 362.256012 1433.804443 362.262573 2572.891357 362.269104 3382.904541 362.275635 3315.03125 362.282196 2412.349121 376.286255 13210.289062 376.293182 23149.230469 376.30011 81173.664062 376.307037 264581.375 376.313934 481809.90625 376.320862 674693.125 376.327789 575362.375 376.334717 347720.0625 376.341644 137884.171875 376.348572 37818.023438 376.355499 13359.860352 376.362427 11409.27832 376.369354 4217.799805 376.376282 2603.445801 END IONS BEGIN IONS TITLE=CCMSLIB00016340706 PEPMASS=376.325 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C18:1 (delta mass:264.2384) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C23H41N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)25-19-18-22-20-24-21-26-22/h16-17,20-21H,2-15,18-19H2,1H3,(H,24,26)(H,25,27) INCHIAUX=MSMHQQXYIQYOQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340706 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340706 SCANS=2301 79.054985 6231.947266 81.070518 17597.601562 83.061081 28756.275391 83.086357 14584.979492 85.101822 8400.753906 91.05497 7227.181152 93.070618 8761.761719 95.060982 1227460.75 95.08577 26349.589844 97.101913 15298.74707 99.080971 3143.833008 103.05471 20428.628906 105.070351 9557.126953 107.049194 4619.095703 107.085953 5838.946777 109.101715 12681.574219 111.117096 3909.912109 112.087387 930366.125 117.070107 16397.513672 119.085968 7236.185059 121.06498 11211.082031 121.101784 8782.370117 123.044533 36390.699219 123.117424 5726.887695 127.111923 3431.136719 131.049469 83877.25 131.085831 19825.605469 133.065338 9019.169922 133.100983 3751.033936 135.080917 5320.483887 135.117432 8900.694336 137.059998 36976.476562 139.039001 5636.856934 145.065094 63688.308594 145.101929 4524.801758 149.059967 681582.625 149.133148 5124.270508 151.075577 458533.9375 156.850769 3125.185303 159.080673 77429.398438 161.096222 14043.848633 163.075546 323282.65625 164.079254 8436.196289 166.086807 8805.739258 173.096252 16368.652344 175.112228 5326.702148 177.091187 119752.703125 183.628204 3097.227783 187.112381 12141.435547 191.107162 24896.744141 201.127304 9031.354492 205.122757 3446.315186 224.804855 3316.537109 240.268372 4720.107422 245.227722 3815.209961 279.232758 3051.199463 280.237366 5261.260254 305.17218 3180.555908 312.538879 3034.34668 317.179565 5981.119629 330.244415 4101.947266 335.189667 12592.944336 341.283569 6947.856934 344.278046 12971.838867 358.241699 5640.050781 358.281921 11453.198242 358.322327 52545.050781 359.295044 140842.015625 376.328491 1809852.875 384.215515 7522.638672 384.263306 4122.884277 END IONS BEGIN IONS TITLE=CCMSLIB00016340707 PEPMASS=376.333 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C18:1 (delta mass:264.2466) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C23H41N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)25-19-18-22-20-24-21-26-22/h16-17,20-21H,2-15,18-19H2,1H3,(H,24,26)(H,25,27) INCHIAUX=MSMHQQXYIQYOQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340707 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340707 SCANS=2302 81.069878 1322.521973 83.060692 8612.918945 83.479141 1093.91626 95.060539 360373.25 97.076218 1647.293457 97.10128 1447.306396 107.255798 1225.196899 109.101517 1844.169312 112.087082 263466.5 123.117462 1185.303833 158.919327 1375.776611 208.170227 6362.911621 228.53566 1435.9375 278.198975 1217.640869 288.691467 1174.957031 317.178802 61810.871094 330.315613 9431.4375 333.174957 3865.015869 335.189667 157692.96875 353.200531 31422.857422 358.206757 5736.678711 358.312195 41228.757812 376.332428 326869.53125 384.47934 1127.941162 END IONS BEGIN IONS TITLE=CCMSLIB00016340708 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C18:3 (delta mass:260.2138) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C23H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h14-20,22H,4-13H2,1-3H3,(H,24,25)(H,26,27) INCHIAUX=PIWDUVWLKXNUDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340708 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340708 SCANS=2303 55.018456 2542.30249 55.054745 25644.386719 55.466881 1081.463867 56.049858 971.145325 56.447945 1207.374756 57.033951 7588.825195 57.070305 17017.189453 58.065811 2350.946289 67.05455 34081.613281 69.033936 2182.608643 69.070168 29682.919922 71.049568 2330.717285 71.085823 30135.019531 72.081017 111343.695312 74.668121 1447.067627 74.677658 1246.312134 75.044273 2679.282227 79.054375 15195.865234 80.947922 8119.038574 81.065414 2737.577881 81.070023 56678.941406 82.065216 2598.730469 82.073509 2286.497559 83.049225 2467.006348 83.085587 34590.726562 84.088974 1898.796997 85.064911 3161.961182 85.101326 5268.438477 86.096275 1608.352295 87.026398 1304.250732 89.059784 1519.180054 91.048882 1294.957642 91.054176 7165.308594 91.581711 1203.9646 93.069916 23314.912109 94.064995 5984.744141 95.049011 6274.556641 95.085533 46337.589844 96.088966 1785.543701 97.064735 2996.614502 97.10125 48833.652344 97.935646 1448.006226 98.060112 1822.027344 98.104401 2310.070068 99.080215 13500.71582 100.075638 8582.361328 100.112228 1351.457153 105.070038 7268.452637 107.085495 32173.914062 108.088318 1225.328369 109.064865 2007.565308 109.101151 37189.804688 111.080635 2957.385498 111.116791 7315.388184 113.09613 1641.526245 116.107208 6212.490723 117.069946 5528.23877 118.086243 101655.039062 119.084991 10614.849609 121.064613 7248.68457 121.100998 20044.736328 123.080147 2894.726318 123.116905 18120.630859 124.11248 2185.280029 125.096146 35844.941406 127.111862 1525.581299 128.106689 1770.356689 129.091293 1644.502563 131.085434 9292.37793 132.740982 1434.046143 133.101395 12203.618164 134.096283 1453.095703 135.080276 13057.345703 135.116714 17214.318359 136.112244 9752.853516 137.095596 2018.003662 137.132553 7359.554199 138.127548 16419.685547 145.101257 5983.864746 147.08049 8021.654297 147.11702 6601.479004 149.096375 2254.133789 149.13269 11027.885742 150.127472 16173.357422 151.111572 10280.524414 151.147949 2151.794434 152.143539 7657.924316 153.091309 6476.197754 153.126648 1981.971558 159.11705 8586.486328 161.095444 1673.651489 161.13237 8406.626953 163.111816 6415.646484 163.148453 7768.696289 164.143036 6448.639648 165.127487 2258.743164 168.138245 2961.775391 170.117172 17778.1875 171.101929 4736.730469 171.118744 2748.45752 173.096054 2252.355713 173.117767 1946.109619 173.132584 5431.655273 175.148499 3280.260742 177.127121 1404.518311 177.163864 2079.378418 178.122009 2476.251221 187.147049 1573.143555 189.112457 12010.709961 191.180069 1936.655884 192.138351 2228.349121 192.174942 5083.790039 194.116669 1551.976074 194.190384 2365.998047 206.190048 19741.066406 208.205902 59755.800781 209.210327 5201.412109 217.196793 1486.762573 219.21312 1510.765991 220.206436 1980.656982 222.149658 1536.655029 224.203033 1642.365479 232.20726 2144.861328 234.185532 25799.582031 238.149155 1521.987671 239.237427 2546.726807 243.21138 5224.17627 244.205811 2171.718994 245.225754 2646.989502 248.163361 1793.822876 248.20195 1998.494019 261.222168 9264.171875 262.215851 15990.412109 263.236328 2080.598877 265.216339 3019.249756 276.231812 7341.344238 280.228668 6355.306641 280.263458 7614.241699 290.210571 7274.350098 292.227203 3074.310059 293.211517 1922.050537 294.242401 1839.270142 303.233917 1660.288696 304.227173 8695.487305 308.221619 1828.8479 313.275574 2361.220459 314.280365 10181.74707 318.24231 2444.330811 324.268829 1731.001953 332.257721 2650.488281 332.293671 21013.205078 342.279388 23528.160156 343.223999 6861.630371 346.271942 1880.422485 347.230103 2008.319702 350.30545 5725.240234 359.297028 3297.05249 360.290192 157307.53125 361.294006 15908.113281 377.268616 21019.367188 377.313416 23567.511719 378.300995 325773.875 379.306671 31023.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016340709 PEPMASS=378.301 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-aminovaleric acid-C18:3 (delta mass:260.2143) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC(=O)NC(CCC)C(=O)O INCHI=InChI=1S/C23H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-22(25)24-21(19-4-2)23(26)27/h14-18,20-21H,3-13,19H2,1-2H3,(H,24,25)(H,26,27) INCHIAUX=AJSKBDFHLRIFCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340709 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340709 SCANS=2304 55.018337 3229.368408 55.054695 53546.386719 56.049999 2281.351318 57.033901 1967.402832 57.070301 32066.892578 58.065796 1865.941284 59.049618 1732.916992 61.293358 1343.425659 62.060413 2418.421875 67.054558 90510.34375 68.057976 5723.560547 69.070175 40901.300781 70.065384 3509.765381 71.049423 6841.228516 71.085846 40040.269531 72.081039 965315.25 73.084343 18881.203125 74.096527 13867.458008 79.054352 50566.996094 81.0336 3594.055664 81.069992 132126.71875 82.073364 11665.030273 83.049194 8801.682617 83.085655 34178.6875 84.080864 1675.762207 85.064919 20870.5625 85.096672 1478.272827 85.101105 15078.560547 86.09639 3888.473145 88.112228 1940.357178 91.054192 27390.492188 93.069885 85563.757812 94.065186 6236.241699 94.073082 2579.93457 95.049171 8772.623047 95.085518 128819.101562 96.08889 9054.393555 97.06469 12403.279297 97.101204 31314.541016 98.059875 2831.062744 98.321205 1448.757446 99.080444 29589.84375 100.075623 23586.578125 100.111877 1854.762695 101.059616 2226.7854 105.069984 30020.384766 106.065598 2094.192871 106.073074 2976.817871 107.049179 2715.418945 107.08551 78553.890625 108.089012 2287.866455 109.064804 6482.486816 109.101189 63932.703125 110.060585 2221.321045 110.104645 7674.18457 111.043953 2225.734375 111.080559 7710.742188 111.116714 3384.89209 113.059525 2654.113525 113.096268 9629.325195 116.070465 3686.670654 117.069763 13674.542969 118.086243 972626.4375 119.085609 23456.759766 119.090004 13400.912109 121.065102 2627.14917 121.101135 82581.859375 122.104477 7033.655273 123.080368 10312.666016 123.116646 27109.273438 124.120369 2002.599609 125.096107 22039.066406 127.075691 1872.668213 127.111488 2489.491455 129.069702 2313.273193 131.085464 38590.519531 133.101074 29886.9375 134.104523 2071.408936 135.080338 8157.353516 135.116852 60703.402344 136.120239 5859.050293 137.096054 9767.958984 137.132538 20315.861328 138.135971 2352.959717 139.111923 10373.514648 143.070358 1661.856934 143.085281 2797.112061 145.064941 1747.079834 145.10141 28885.400391 146.104538 1705.12561 147.116669 26960.246094 148.120331 2465.316406 149.095993 12109.828125 149.132523 46397.121094 150.127548 9502.285156 151.111771 9945.779297 151.148254 13305.100586 153.090927 6966.090332 153.126816 2097.939941 154.122528 2084.036133 157.101746 3104.649658 159.116623 26484.873047 161.096283 2017.637207 161.132523 29531.503906 163.111771 10609.040039 163.148132 36404.015625 165.127747 3682.387939 165.163666 3430.134277 166.123032 2074.592285 167.106354 1794.414917 171.102081 1688.470947 171.116531 3041.751221 173.097 2953.312744 173.118118 4018.874512 173.132309 27424.953125 174.127594 1669.317017 175.113022 2569.378418 175.14801 15708.821289 176.104874 2475.371826 176.143295 5719.60498 177.091507 1555.314331 177.127274 7007.706055 177.163727 31067.269531 180.101334 1989.89502 180.137955 2898.32666 181.122528 3185.112793 184.132462 2021.698242 185.132233 2448.183105 187.112274 1659.315063 187.148102 16337.272461 189.112 3676.966064 189.12851 1489.082031 189.163864 3720.259033 191.106857 10136.857422 191.143112 2053.333496 191.179596 6465.564453 192.138809 2725.09375 194.155121 2038.747925 195.136993 1971.296021 196.140854 1859.572388 196.170334 1675.35437 200.126389 1658.952759 201.16391 8361.242188 203.143845 1781.436035 206.190933 2880.11499 209.115219 2214.72168 213.163315 2431.608154 214.142838 3101.889648 215.179367 2761.123047 217.194992 6599.168945 219.174759 1886.795898 219.212067 2284.332764 220.170547 2961.5271 220.206085 3619.838623 222.148834 2567.854004 228.159348 1948.502563 233.189316 2337.598633 233.226624 10161.195312 234.147476 1915.379395 234.185349 1808.952637 242.174927 3044.718262 243.210815 58346.410156 244.213242 7507.008301 245.189926 1663.600098 245.225586 2125.642578 248.200714 5739.777344 250.216187 2877.067383 250.254486 2352.498047 256.190002 3209.944092 259.206146 3196.638428 260.204102 1911.30249 261.111755 2597.51709 261.2211 88267.757812 262.180511 1973.561157 262.224457 13370.441406 263.201324 2287.469727 263.236115 3524.26123 274.21405 1983.403931 275.20047 1782.456299 276.232727 3007.861328 277.215057 1835.527222 278.213287 1990.278931 279.231873 18876.392578 280.235382 23480.220703 281.220581 2934.37793 290.210907 7226.810059 292.228912 7828.115723 293.212097 2067.575928 294.241333 6467.896973 304.227051 3103.640625 307.16507 1759.374023 308.222046 3008.418457 314.215881 1729.665405 315.233337 1956.521606 315.269928 8276.254883 316.225281 2264.8396 325.179565 6361.380859 325.217712 2783.150391 329.269562 1666.251099 332.256134 3179.827393 332.294373 64780.597656 332.331787 3108.446777 333.298767 2891.671875 337.26944 2474.53833 338.278839 1624.981689 342.243469 2574.607178 342.281799 2476.907227 343.191284 9330.799805 343.23056 8725.455078 343.267792 6188.649902 359.298218 2916.381104 360.216705 8795.193359 360.253632 11977.900391 360.292877 26268.736328 361.278748 11057.837891 377.274414 2472.94458 377.316711 7053.591309 378.225189 11990.500977 378.262573 26932.832031 378.301636 101618.234375 379.209106 160073.171875 379.299011 16994.720703 END IONS BEGIN IONS TITLE=CCMSLIB00016340710 PEPMASS=379.296 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C16:3 (delta mass:232.1832) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC=CC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C22H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21(25)24-20(22(26)27)17-15-16-19-23/h10-14,18,20H,2-9,15-17,19,23H2,1H3,(H,24,25)(H,26,27) INCHIAUX=FOBOTBVCBUIETH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340710 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340710 SCANS=2305 56.049934 1511.64978 57.070469 2186.586914 59.25145 1024.381104 67.054649 4530.609863 69.070244 1538.812988 70.010155 1220.032227 70.065475 5085.33252 71.085945 1877.023315 72.126022 1160.330811 78.027092 1144.279907 79.054596 10729.883789 79.546165 1147.932617 81.07 5295.055664 82.065231 2239.471191 84.080978 106679.234375 85.064972 3718.757324 86.096718 1420.731323 90.603073 1133.012695 91.054489 1814.783569 93.069969 10759.34668 95.085793 1568.678467 95.568253 1271.505127 101.107452 1728.844238 107.085632 6273.567383 109.10067 1523.522949 119.085533 1338.325073 121.101524 5827.05127 128.070648 19581.333984 129.10231 58734.160156 130.086365 40988.234375 131.086533 1641.115234 133.101761 1831.657593 135.11673 11101.759766 142.191254 1242.044434 145.100906 2210.621094 147.112778 32657.205078 149.09581 2291.321045 149.132797 11469.730469 159.117416 1627.851196 173.132828 1539.385254 215.179581 7993.914551 233.190109 8754.961914 248.78183 1240.578613 316.262848 5072.65625 343.276642 1657.217651 361.285706 1950.756348 379.211243 3165.63501 379.253204 3625.078125 379.295868 74873.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016340711 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C16:3 (delta mass:232.1831) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC=CC=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C21H33NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(26)27)16-17-20(24)25/h10-15,18H,2-9,16-17H2,1H3,(H,22,23)(H,24,25)(H,26,27) INCHIAUX=IPIGZDLGNATCKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340711 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340711 SCANS=2306 55.018444 1762.363037 55.054855 4581.511719 56.050194 1072.042969 57.07045 4610.960449 67.054672 13651.128906 69.07019 6295.010254 70.124146 1202.650391 71.085968 6632.496094 79.054512 13276.716797 81.070099 20861.423828 83.085739 4094.260498 84.044586 48829.277344 85.065002 4116.206055 86.096848 2392.005371 89.76429 1157.895752 91.054436 11335.629883 93.070007 24527.193359 93.075569 1592.555786 95.08567 17343.382812 97.064842 3077.527588 97.101349 1970.469971 99.080635 2156.520752 102.055084 39750.074219 105.070244 5897.38623 107.085625 20839.447266 108.720215 1202.275635 109.101318 11585.979492 111.080864 1559.635132 117.070091 7329.501953 119.08577 9942.680664 121.101318 30959.632812 123.080307 2651.912598 123.116554 7911.762207 129.932129 1227.718994 130.050049 115066.351562 131.085663 13879.882812 133.10144 13042.353516 135.080704 10144.739258 135.117035 22596.806641 137.096558 7502.512695 145.101318 11904.71875 147.116882 5274.555664 148.060562 142029.6875 149.096375 14892.287109 149.132614 13393.712891 151.112015 2538.232178 159.116943 11839.09375 161.132263 2433.405029 163.111908 2811.456299 163.148361 2283.42041 164.384415 1247.680298 173.132477 6267.358887 175.149124 1697.57373 177.12825 2494.833252 187.148636 4189.289062 189.16362 6108.038574 191.179718 14585.710938 201.905884 1292.417603 205.195175 11629.103516 213.161835 1247.178345 215.179749 39813.101562 233.190292 63048.652344 294.00769 1730.185181 313.185791 1345.56543 321.13623 1500.796509 334.237549 4390.15918 339.008423 1931.550415 339.190948 4229.166504 362.233185 2539.173584 380.093292 2222.49292 380.244141 39503.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016340712 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C18:3 (delta mass:260.2139) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C22H37NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h13-19,21,24H,3-12H2,1-2H3,(H,23,25)(H,26,27)/t19-,21+/m1/s1 INCHIAUX=UEYXPOSLFVUMQO-CTNGQTDRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340712 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340712 SCANS=2307 55.054733 9193.880859 56.049969 85290.84375 57.034092 5857.878906 57.07037 8402.023438 58.065746 6144.957031 58.266804 1557.142334 64.856514 1687.067505 66.015251 1725.571777 66.795059 1719.736816 67.054588 33325.382812 69.070175 20351.169922 70.073692 2591.878418 71.049629 2309.679199 71.085846 6320.494629 72.081093 26990.814453 74.060295 293006.5625 75.044243 2185.889648 79.054382 18861.277344 81.070007 54374.132812 82.073418 2193.71875 83.049255 3098.415039 83.085663 11576.977539 84.04435 13811.672852 85.065079 5429.605957 85.101219 5207.530762 86.096695 4424.541016 91.054359 10268.162109 92.168739 1675.06543 93.069916 38786.074219 95.034248 2429.951416 95.085564 48711.375 97.06472 4177.734863 97.101097 7012.320312 98.096436 2139.920654 99.080269 6895.929199 101.095901 1906.988647 102.054962 348970.03125 105.069939 30656.648438 107.085526 33377.273438 108.042 5200.174316 109.064468 2941.321289 109.101273 24195.515625 111.080139 3130.161377 111.117508 2120.969971 112.203041 1776.030029 113.096268 2275.278076 117.069595 7137.615234 118.049751 3827.490967 118.086029 19234.921875 119.085464 15249.176758 120.065536 898581.5625 121.093063 3763.93457 121.101151 45773.160156 122.096451 16833.041016 123.080528 2576.605713 123.11676 17915.804688 126.022003 14151.289062 127.02523 1872.663208 128.01767 39686.707031 128.026184 4860.375488 130.049759 7972.010254 131.085571 16595.693359 132.102081 2214.116211 133.064377 2468.28418 133.100891 13413.166016 135.08017 3477.879639 135.116745 36714.3125 136.073105 8100.22998 136.083023 2637.095703 137.095673 2019.670166 137.132507 6781.654297 143.085602 3350.822266 145.101013 14399.103516 147.116699 17473.681641 149.132599 28834.085938 151.111526 2107.495605 151.148376 3498.384277 157.101059 3043.97998 159.116516 15641.507812 161.13237 14252.254883 163.112076 2120.963867 163.148041 18384.078125 164.104996 2254.596924 165.126801 3646.051758 169.101044 2529.70459 171.117081 2417.728271 173.132675 12949.543945 175.111618 2160.888672 175.148117 10377.791016 177.127228 4105.294922 177.163177 11575.21875 179.142303 3970.790527 181.158722 3263.380615 183.116119 2081.823486 187.147781 9412.498047 191.142212 3815.308105 192.134827 9550.988281 192.176392 2130.889404 209.15274 3522.787109 210.155563 5907.027832 216.14418 2024.972046 218.150742 4215.443848 233.22551 5207.845215 243.210968 27872.587891 245.227097 2792.501953 246.182343 4821.63916 257.852509 1878.304932 259.204163 4388.369629 261.221252 68244.6875 279.231354 2871.801758 316.2612 91857.148438 319.297638 3559.979248 334.272339 4455.097168 334.308411 4965.00293 336.325928 11512.441406 344.257263 2700.808105 348.261658 29289.314453 362.26825 24230.244141 362.306458 3180.797607 365.233582 8176.290039 380.257477 284463.875 381.203735 3020.141357 381.258911 4931.608398 END IONS BEGIN IONS TITLE=CCMSLIB00016340713 PEPMASS=380.291 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C15:0 (delta mass:224.2139) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C21H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(25)24-19(21(26)27)15-18-16-22-17-23-18/h16-17,19H,2-15H2,1H3,(H,22,23)(H,24,25)(H,26,27) INCHIAUX=YTXYYCVUKCQFFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340713 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340713 SCANS=2308 79.054695 7724.181641 81.033943 1910.003784 81.070473 23937.525391 83.049843 8551.722656 83.060921 7904.373535 83.086029 6051.632324 85.029083 1375.755371 85.065262 10496.481445 85.101593 2527.487305 86.060555 1415.675049 87.04438 1539.77832 89.060188 1781.773315 91.054718 8713.844727 93.045143 6683.047363 93.070274 23589.119141 94.073921 1386.169312 95.049515 13348.978516 95.060654 11600.853516 95.085991 26220.347656 97.065277 9569.597656 97.101616 5995.059082 99.044449 16340.474609 99.080811 15553.476562 100.08432 1161.936279 101.060005 5020.286621 103.696999 1242.766235 105.034248 2358.116699 105.070229 12945.847656 107.049416 2847.308594 107.085815 24707.466797 108.089195 1807.997192 109.026787 1279.104126 109.065117 15128.355469 109.101509 25846.21875 109.959892 1062.22522 110.071556 413664.34375 111.068298 4124.792969 111.074852 19905.429688 111.082138 9567.992188 111.117111 1336.458496 112.086914 1687.873047 112.758362 1196.220215 113.060364 1899.964233 113.096085 2709.565186 117.070137 2142.749756 119.08596 14730.680664 121.064934 8656.046875 121.101318 20503.423828 122.104729 1780.280273 123.080368 16534.365234 123.117012 10815.561523 125.059959 7935.978027 125.096222 18997.519531 126.09938 2507.239014 127.075439 6330.501953 127.111748 11972.172852 128.116348 1061.588135 131.085617 6220.521973 133.101593 13321.253906 134.10466 1712.953857 135.080276 13109.920898 135.116852 10520.71582 136.30632 1359.064209 137.059158 2833.365723 137.096481 11031.717773 137.132324 1193.571167 138.06601 2462.291016 139.075272 7057.246582 139.111633 5909.076172 141.090866 5108.427734 143.085663 1830.275024 145.101379 11559.601562 146.104492 1800.004761 147.080124 4966.600586 147.117126 9050.741211 148.082657 1447.509033 149.059326 2655.956543 149.096176 11270.116211 149.132324 5255.053223 151.075272 5342.342773 151.111649 12077.629883 153.091217 11564.351562 153.127548 1877.096069 155.106277 11666.799805 155.118423 1064.265381 156.076721 323040.65625 157.08046 25367.541016 157.101181 6001.181152 159.080475 2075.746582 159.116669 8223.211914 160.119461 2682.547119 161.059387 1484.18811 161.096207 6171.004395 161.131912 6413.20459 163.074661 1846.134521 163.111633 9929.032227 163.148666 1389.460327 165.090851 7558.36377 165.127243 7962.253906 167.106827 12828.012695 168.111145 1382.027588 169.086426 2051.791504 169.100296 2466.09375 171.116699 2520.865967 173.095657 5207.327637 173.132416 7661.484863 175.112122 10216.186523 175.148132 4571.818359 177.090942 5235.401855 177.127319 6032.546387 179.070129 1840.696167 179.106583 8770.102539 179.143311 1773.636963 181.085327 1565.122314 181.122589 2906.4375 183.100998 6873.626953 183.137711 2553.001465 185.13295 3817.460938 187.111954 3004.982422 187.147766 1953.112549 189.126892 4815.412109 191.106293 1967.486694 191.142532 2943.389893 193.12233 10406.418945 193.158722 2697.888672 195.005371 2319.408691 195.101151 2940.640869 195.11795 1522.733521 195.137863 1982.286987 198.090897 6082.285645 199.111694 1512.044434 199.131775 1436.136475 201.127304 2529.035889 203.106461 1559.291382 205.122086 2169.19043 207.101349 1740.711548 207.137527 5856.01123 209.080078 1547.052124 209.116516 11279.250977 210.121033 1640.962158 213.036804 56372.394531 219.137421 2035.772583 223.131989 5656.927734 229.122528 1473.3125 231.138885 1395.25769 231.169113 1401.815186 237.146973 2053.577637 244.096924 2815.365967 246.150513 2028.803101 247.131775 1668.748901 247.16925 1729.442383 251.162262 1747.115845 257.190399 1742.606201 261.184235 1516.989502 271.16748 1840.928589 273.181854 1365.26123 275.198578 1462.720581 289.178375 4259.325684 293.209045 1364.670654 299.163513 1251.533081 301.214447 1922.670166 309.222168 1863.374146 317.210327 5340.601074 317.246368 2071.387695 327.230255 2587.667725 334.242645 1703.771851 334.284088 19870.638672 335.144928 16197.192383 335.182068 2220.073486 335.286346 4943.245117 341.135651 2093.268555 345.204041 5410.790527 345.241272 7073.021484 347.182739 1929.638428 362.235565 4710.426758 362.277557 7337.557129 363.214172 9772.740234 363.252411 6379.554688 379.244812 24597.525391 380.246429 39355.054688 380.289368 119414.1875 381.22168 48996.027344 381.259705 83609.921875 381.295776 12804.075195 382.151886 15899.998047 382.226074 7620.22168 382.267548 15503.082031 382.304962 7338.772949 END IONS BEGIN IONS TITLE=CCMSLIB00016340714 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C15:0 (delta mass:224.2148) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C21H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(25)24-19(21(26)27)15-18-16-22-17-23-18/h16-17,19H,2-15H2,1H3,(H,22,23)(H,24,25)(H,26,27) INCHIAUX=YTXYYCVUKCQFFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340714 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340714 SCANS=2309 80.354057 2230.29541 82.053185 3503.538818 83.060593 8539.533203 89.385193 2357.569336 91.58271 2262.245361 93.044807 8249.65332 95.060402 11143.936523 110.071404 449714.4375 156.077026 350660.8125 193.084351 2988.43042 235.86142 2470.525146 274.790405 2750.79248 317.449982 2578.931152 334.28476 21020.730469 362.279968 10684.951172 380.291016 181207.296875 402.059662 3051.789795 END IONS BEGIN IONS TITLE=CCMSLIB00016340715 PEPMASS=380.295 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C18:4 (delta mass:258.1988) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC=CC=CC=CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C26H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)27-24-23-25-20-17-16-18-21-25/h10-22H,2-9,23-24H2,1H3,(H,27,28) INCHIAUX=YJFJYWGLQIAWEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340715 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340715 SCANS=2310 77.038589 33820.574219 79.054436 552178.5 79.982216 2328.794434 81.033638 8169.504395 81.070053 307864.5 83.049171 14222.591797 83.085701 48388.117188 85.064926 7843.312012 85.10144 5803.729492 86.06044 2999.63916 91.054245 259860.328125 93.069923 489552.96875 95.049156 119703.679688 95.085556 252234.0 96.080399 5193.572266 97.064766 31468.447266 97.10128 31961.527344 99.044128 14797.59668 101.059883 7549.409668 103.054291 86613.5625 104.062103 3397.140869 105.069916 5669645.0 107.049156 14779.033203 107.085495 300557.84375 109.064835 22717.677734 109.101227 101158.65625 110.09671 3403.982666 111.080521 13812.165039 111.117065 6051.99707 113.059738 10623.458008 115.054329 7381.154785 115.07502 2591.980713 117.069901 70308.09375 119.085571 224850.109375 120.080742 150336.984375 121.06485 7052.727539 121.101158 192444.59375 122.096405 1734129.125 123.080154 15279.40332 123.116745 24235.416016 124.112099 5720.015137 125.095856 3459.230957 128.061905 9450.630859 129.069733 40831.519531 130.064789 13735.791992 131.07077 5323.706055 131.085587 85475.890625 132.080566 5597.649902 133.064545 2935.358154 133.101151 138168.421875 134.095825 15362.085938 135.08046 10566.808594 135.116806 130977.609375 137.096161 9189.34668 137.132156 5970.633301 139.111099 4129.615234 141.069916 46212.789062 142.077789 4852.039551 143.085449 80805.148438 144.080841 5358.341309 145.101059 55983.847656 146.09642 20815.878906 147.080856 3925.978271 147.116684 77093.007812 148.075577 106033.8125 148.111938 13715.550781 149.096054 13094.897461 149.132584 56991.324219 150.127396 5523.605957 151.111328 5095.029785 152.142792 5819.530762 153.069962 6064.01123 154.077637 7270.068848 155.085434 101723.90625 157.087433 5197.647949 157.101196 51850.394531 158.096466 9847.603516 159.116898 48703.246094 161.095947 4326.540039 161.132401 47787.1875 162.127304 4164.634766 163.111877 10667.655273 163.148666 14742.887695 165.068878 3573.704102 166.077209 4260.165039 166.159012 4692.658203 167.085312 26961.392578 168.093277 3943.265869 169.089508 2540.429443 169.101135 73366.726562 171.117035 35080.316406 172.111862 9737.930664 173.132156 15113.696289 175.11174 4141.987793 175.147858 32348.914062 177.126144 5973.347168 177.162933 3771.145996 180.094025 3983.970215 181.100998 51415.308594 183.105225 2422.277588 183.116913 57497.546875 184.112 4193.896973 185.132263 23343.304688 186.127502 3813.348633 188.142349 4107.029785 189.126633 4644.260254 189.162491 4951.248047 190.123001 31937.162109 193.101135 4724.945801 195.116592 27554.025391 197.132492 22044.103516 199.148148 4928.616699 200.14415 3114.988037 201.164276 3122.598389 203.143555 4427.708496 204.138443 30164.771484 208.206207 4417.413086 209.132126 14854.286133 211.148117 7693.371094 215.179108 2588.740967 216.13768 4971.590332 217.195694 10645.474609 218.153702 17798.328125 218.189514 4408.265137 230.153717 9863.050781 232.169861 17078.621094 237.161972 2630.440186 241.194946 11170.474609 244.169724 8399.413086 246.184799 9089.882812 250.086029 2995.521973 251.089478 3123.386963 258.184601 5034.82373 259.205872 37917.832031 260.200806 12628.226562 272.201874 5099.908203 274.217896 7449.028809 276.232819 11462.435547 286.214844 3204.05249 288.232422 15907.741211 300.232727 6267.761719 302.24762 12975.995117 322.133575 3204.114258 328.404266 2766.314453 335.272217 5047.866211 351.269653 2871.887695 352.300018 11099.768555 362.281311 3399.389893 363.269165 20203.429688 380.174896 14075.982422 380.294861 656114.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016340716 PEPMASS=380.315 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C20:2 (delta mass:290.2604) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C23H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24-21(2)23(26)27/h17-21H,3-16H2,1-2H3,(H,24,25)(H,26,27)/t21-/m0/s1 INCHIAUX=GYYXHSHZXJTEKV-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340716 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340716 SCANS=2311 52.333801 1543.665649 54.12141 1163.625854 55.054585 2228.11792 56.264687 1222.571411 57.070282 3461.601562 59.285809 1248.376343 67.054405 4655.413574 69.070068 6567.945801 71.08564 1939.317627 79.05423 2781.375732 81.069893 14882.020508 83.085442 5336.421387 86.059814 1340.403076 90.054817 100906.65625 91.054039 2365.784424 91.865677 1567.092285 93.069832 4029.593262 95.085358 16470.453125 97.064346 3606.989014 97.101044 3549.733398 105.069649 2188.013916 107.085342 4771.973145 109.10099 9412.662109 111.116203 1952.686157 119.085075 3179.199707 121.100937 7042.530273 123.116486 3032.190186 127.380455 1357.123535 133.101257 3712.404297 133.355667 1526.945557 135.11647 4304.540039 137.132584 2404.613281 147.116364 3207.633301 149.131897 2010.147705 161.132004 4995.104004 173.131836 1610.917847 175.148071 2942.7146 227.142105 2021.932495 268.175568 1508.074097 273.257416 6709.666504 280.939148 1545.221924 291.267792 4585.687988 331.326813 1594.399292 334.306091 1852.504639 362.290466 2295.607178 380.317383 12250.586914 381.313934 5300.41748 END IONS BEGIN IONS TITLE=CCMSLIB00016340717 PEPMASS=380.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C18:2 (delta mass:262.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C23H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h16-20,22H,4-15H2,1-3H3,(H,24,25)(H,26,27) INCHIAUX=CDYMMHKDUHLXSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340717 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340717 SCANS=2312 74.252655 0.0 74.253265 0.0 74.253876 0.0 79.049416 0.0 79.050079 0.0 79.050743 0.0 79.051414 0.0 79.054077 134705.046875 79.059402 0.0 79.060074 0.0 79.060738 0.0 81.061684 0.0 81.062378 0.0 81.063065 0.0 81.065147 34396.867188 81.070061 732328.4375 81.07621 0.0 81.076904 0.0 81.077599 0.0 81.078293 0.0 82.069237 0.0 82.069946 0.0 82.070648 0.0 82.074173 28004.375 82.077698 0.0 82.0784 0.0 82.079102 0.0 82.669838 0.0 82.670547 0.0 82.671265 0.0 82.67411 10628.043945 82.676964 0.0 82.677673 0.0 82.678391 0.0 83.044708 0.0 83.045425 0.0 83.046143 0.0 83.049728 25577.814453 83.053322 0.0 83.054039 0.0 83.054756 0.0 83.081329 0.0 83.082047 0.0 83.082764 0.0 83.083481 0.0 83.086357 129105.976562 83.090645 0.0 83.091362 0.0 83.092079 0.0 85.059708 0.0 85.060448 0.0 85.061195 0.0 85.065659 26149.574219 85.069382 0.0 85.070122 0.0 85.070869 0.0 85.096184 0.0 85.096924 0.0 85.097672 0.0 85.101395 21848.755859 85.105103 0.0 85.10585 0.0 85.106598 0.0 86.055054 0.0 86.055809 0.0 86.056572 0.0 86.057327 0.0 86.061111 77960.226562 86.064865 0.0 86.06562 0.0 86.066383 0.0 89.054878 0.0 89.055672 0.0 89.056473 0.0 89.060455 16927.234375 89.063622 0.0 89.064423 0.0 89.065216 0.0 91.048737 0.0 91.049561 0.0 91.050385 0.0 91.051208 0.0 91.055328 100454.734375 91.060265 0.0 91.061089 0.0 91.061913 0.0 91.921051 0.0 91.92189 0.0 91.922722 0.0 91.923561 0.0 91.9244 0.0 91.925232 0.0 91.926071 0.0 91.926903 0.0 91.927742 0.0 91.928459 0.0 91.928574 0.0 91.929291 0.0 91.93013 0.0 91.930962 0.0 93.063362 0.0 93.064217 0.0 93.065071 0.0 93.065918 0.0 93.070183 242154.234375 93.076263 0.0 93.077118 0.0 93.077972 0.0 93.078819 0.0 94.617233 0.0 94.618111 0.0 94.61898 0.0 94.622475 10658.65918 94.625961 0.0 94.626831 0.0 94.627708 0.0 95.044693 0.0 95.045578 0.0 95.046455 0.0 95.049973 11460.478516 95.05349 0.0 95.054367 0.0 95.055244 0.0 95.074585 0.0 95.075462 0.0 95.076347 0.0 95.079865 39249.234375 95.081711 0.0 95.085228 738796.75 95.093925 0.0 95.094803 0.0 95.09568 0.0 96.083214 0.0 96.084106 0.0 96.085007 0.0 96.085899 0.0 96.08947 64353.292969 96.094872 0.0 96.095764 0.0 96.096657 0.0 97.059036 0.0 97.059944 0.0 97.060852 0.0 97.06176 0.0 97.065384 68448.578125 97.069847 0.0 97.070755 0.0 97.071663 0.0 97.094345 0.0 97.095253 0.0 97.096161 0.0 97.097069 0.0 97.101608 132640.515625 97.107101 0.0 97.108009 0.0 97.108917 0.0 97.109825 0.0 99.074409 0.0 99.07534 0.0 99.076279 0.0 99.080956 39275.464844 99.085678 0.0 99.086617 0.0 99.087555 0.0 105.063271 0.0 105.064293 0.0 105.065315 0.0 105.066338 0.0 105.071442 118568.4375 105.076485 0.0 105.077507 0.0 105.078529 0.0 107.077515 0.0 107.078568 0.0 107.07962 0.0 107.080673 0.0 107.08593 189164.546875 107.093292 0.0 107.094345 0.0 107.095398 0.0 107.096451 0.0 108.08194 0.0 108.083008 0.0 108.084076 0.0 108.089401 18893.574219 108.093712 0.0 108.09478 0.0 108.095848 0.0 109.05954 0.0 109.060623 0.0 109.061699 0.0 109.066025 13622.74707 109.070229 0.0 109.071304 0.0 109.072388 0.0 109.092918 0.0 109.094002 0.0 109.095085 0.0 109.096161 0.0 109.10157 376085.75 109.110329 0.0 109.111404 0.0 109.112488 0.0 109.113571 0.0 110.098602 0.0 110.099701 0.0 110.1008 0.0 110.105179 14908.498047 110.109558 0.0 110.110649 0.0 110.111748 0.0 111.073708 0.0 111.074821 0.0 111.075935 0.0 111.081482 26469.234375 111.087036 0.0 111.08815 0.0 111.089256 0.0 111.110359 0.0 111.111473 0.0 111.112587 0.0 111.117027 31614.0 111.123688 0.0 111.124802 0.0 111.125908 0.0 112.014587 0.0 112.015709 0.0 112.01683 0.0 112.022453 46566.578125 112.028069 0.0 112.029198 0.0 112.030319 0.0 113.089424 0.0 113.090561 0.0 113.091705 0.0 113.097412 14655.236328 113.10199 0.0 113.103134 0.0 113.104271 0.0 118.046974 0.0 118.048187 0.0 118.049408 0.0 118.050621 0.0 118.051842 0.0 118.053055 0.0 118.054276 0.0 118.055489 0.0 118.056709 0.0 118.057922 0.0 118.059143 0.0 118.060356 0.0 118.061577 0.0 118.06279 0.0 118.064003 0.0 118.065224 0.0 118.066437 0.0 118.067657 0.0 118.068871 0.0 118.070091 0.0 118.071304 0.0 118.072548 0.0 118.073761 0.0 118.074982 0.0 118.078613 501024.53125 118.086037 9413880.0 118.09687 153048.015625 118.098328 0.0 118.099854 0.0 118.101074 0.0 118.102287 0.0 118.103508 0.0 119.079834 0.0 119.08107 0.0 119.082298 0.0 119.083534 0.0 119.089699 558030.9375 119.101501 0.0 119.102737 0.0 119.103966 0.0 120.082756 0.0 120.084007 0.0 120.085258 0.0 120.091499 17287.705078 120.096481 0.0 120.097733 0.0 120.098984 0.0 120.841476 0.0 120.842743 0.0 120.844002 0.0 120.849037 11774.37793 120.852669 0.0 120.853928 0.0 120.855194 0.0 121.091209 0.0 121.092468 0.0 121.093735 0.0 121.095001 0.0 121.101318 264023.875 121.111565 0.0 121.112831 0.0 121.114098 0.0 121.115364 0.0 122.097343 0.0 122.098625 0.0 122.099907 0.0 122.105026 17352.478516 122.110023 0.0 122.111305 0.0 122.112587 0.0 123.106766 0.0 123.108055 0.0 123.109352 0.0 123.110649 0.0 123.117126 200153.703125 123.126343 0.0 123.12764 0.0 123.128937 0.0 123.130234 0.0 125.088196 0.0 125.089523 0.0 125.090851 0.0 125.097488 21223.046875 125.102516 0.0 125.103844 0.0 125.105171 0.0 126.02742 0.0 126.028763 0.0 126.030106 0.0 126.036812 129829.914062 126.045105 0.0 126.046448 0.0 126.047791 0.0 126.049133 0.0 129.025818 0.0 129.027206 0.0 129.028595 0.0 129.034164 12006.678711 129.03978 0.0 129.041168 0.0 129.042557 0.0 131.076889 0.0 131.078308 0.0 131.079742 0.0 131.086853 26639.556641 131.092514 0.0 131.093933 0.0 131.095352 0.0 133.089767 0.0 133.091232 0.0 133.092682 0.0 133.094147 0.0 133.101425 192347.296875 133.111588 0.0 133.113052 0.0 133.114502 0.0 135.106171 0.0 135.107666 0.0 135.109161 0.0 135.116608 118188.289062 135.12558 0.0 135.127075 0.0 135.128555 0.0 135.130051 0.0 137.086533 0.0 137.088058 0.0 137.089584 0.0 137.097198 23961.333984 137.104813 0.0 137.106339 0.0 137.107849 0.0 137.113953 0.0 137.115463 0.0 137.116989 0.0 137.124603 14081.15332 137.127655 0.0 137.133743 79731.398438 137.142868 0.0 137.144394 0.0 137.14592 0.0 139.093597 0.0 139.095154 0.0 139.09671 0.0 139.102936 16004.582031 139.113831 81482.578125 139.121689 0.0 139.123245 0.0 139.124802 0.0 143.074997 0.0 143.076614 0.0 143.078232 0.0 143.084732 11721.043945 143.091217 0.0 143.092834 0.0 143.094467 0.0 145.09108 0.0 145.092743 0.0 145.094406 0.0 145.102692 16454.574219 145.109314 0.0 145.110977 0.0 145.11264 0.0 146.087509 0.0 146.089188 0.0 146.090866 0.0 146.097565 15253.09375 146.104263 0.0 146.105927 0.0 146.107605 0.0 147.106079 0.0 147.107773 0.0 147.109467 0.0 147.11116 0.0 147.117935 110712.773438 147.128082 0.0 147.129776 0.0 147.13147 0.0 148.101151 0.0 148.102859 0.0 148.104568 0.0 148.106277 0.0 148.113113 97035.257812 148.121475 0.0 148.123184 0.0 148.124893 0.0 149.119995 0.0 149.121719 0.0 149.123444 0.0 149.13208 92781.8125 149.142715 0.0 149.14444 0.0 149.146164 0.0 149.147888 0.0 151.137207 0.0 151.138977 0.0 151.140732 0.0 151.147781 29459.744141 151.15834 0.0 151.16011 0.0 151.161865 0.0 155.132584 0.0 155.134415 0.0 155.136246 0.0 155.143585 19652.306641 155.150635 0.0 155.152466 0.0 155.154312 0.0 161.117432 0.0 161.11937 0.0 161.121323 0.0 161.12326 0.0 161.13295 156722.3125 161.14653 0.0 161.148468 0.0 161.150421 0.0 163.134262 0.0 163.13623 0.0 163.138214 0.0 163.148087 125041.492188 163.160202 0.0 163.16217 0.0 163.164154 0.0 163.166122 0.0 165.151138 0.0 165.153152 0.0 165.155167 0.0 165.165237 23574.130859 165.175278 0.0 165.177292 0.0 165.179306 0.0 172.101074 0.0 172.10321 0.0 172.105347 0.0 172.113922 15758.048828 172.124664 0.0 172.126816 0.0 172.128952 0.0 173.120712 0.0 173.122879 0.0 173.125046 0.0 173.135849 14584.208008 173.141968 0.0 173.144135 0.0 173.146286 0.0 175.132019 0.0 175.134216 0.0 175.136414 0.0 175.138611 0.0 175.1474 102643.765625 175.160904 0.0 175.163101 0.0 175.165298 0.0 175.167496 0.0 177.150116 0.0 177.152344 0.0 177.154587 0.0 177.165771 20732.310547 177.176956 0.0 177.179184 0.0 177.181427 0.0 179.164307 0.0 179.16658 0.0 179.168854 0.0 179.18251 52190.585938 179.193878 0.0 179.196152 0.0 179.198425 0.0 180.070801 0.0 180.07309 0.0 180.075378 0.0 180.086838 22263.546875 180.095581 0.0 180.09787 0.0 180.100174 0.0 182.081146 0.0 182.083481 0.0 182.085815 0.0 182.08815 0.0 182.099792 161466.265625 182.116531 0.0 182.118851 0.0 182.121185 0.0 182.12352 0.0 189.148911 0.0 189.151367 0.0 189.153839 0.0 189.166183 28122.337891 189.17868 0.0 189.181152 0.0 189.183624 0.0 210.170135 0.0 210.173035 0.0 210.175919 0.0 210.187485 16660.349609 210.201935 0.0 210.204819 0.0 210.207718 0.0 211.156219 0.0 211.159134 0.0 211.162048 0.0 211.173691 11844.175781 211.185501 0.0 211.1884 0.0 211.191315 0.0 217.127182 0.0 217.130219 0.0 217.133255 0.0 217.145386 12800.896484 217.157532 0.0 217.160568 0.0 217.163605 0.0 219.156372 0.0 219.159439 0.0 219.162521 0.0 219.177917 17829.945312 219.190216 0.0 219.193298 0.0 219.196365 0.0 227.724014 0.0 227.72728 0.0 227.73053 0.0 227.746841 22204.003906 227.755859 0.0 227.759125 0.0 227.76239 0.0 245.198608 0.0 245.20224 0.0 245.205887 0.0 245.209534 0.0 245.227737 203087.765625 245.253464 0.0 245.257095 0.0 245.260742 0.0 245.264389 0.0 246.20343 0.0 246.207092 0.0 246.210754 0.0 246.214417 0.0 246.232742 77831.867188 246.254639 0.0 246.258301 0.0 246.261963 0.0 261.197357 0.0 261.201355 0.0 261.205383 0.0 261.221405 14836.363281 261.23291 0.0 261.236938 0.0 261.240936 0.0 263.206512 0.0 263.210541 0.0 263.2146 0.0 263.218658 0.0 263.234863 185113.75 263.263641 0.0 263.2677 0.0 263.271759 0.0 263.275818 0.0 264.214325 0.0 264.218384 0.0 264.222473 0.0 264.242828 28303.570312 264.263092 0.0 264.267151 0.0 264.27124 0.0 290.144104 0.0 290.148804 0.0 290.153473 0.0 290.17691 71207.65625 290.205048 0.0 290.209747 0.0 290.214417 0.0 292.108856 0.0 292.113586 0.0 292.118317 0.0 292.137268 15859.485352 292.156555 0.0 292.161285 0.0 292.166016 0.0 315.190521 0.0 315.195831 0.0 315.201141 0.0 315.222382 15141.798828 315.243622 0.0 315.248932 0.0 315.254242 0.0 320.174469 0.0 320.179901 0.0 320.185333 0.0 320.207092 22630.0625 320.234253 0.0 320.239685 0.0 320.245117 0.0 330.156281 0.0 330.161987 0.0 330.167664 0.0 330.19043 42592.570312 330.218903 0.0 330.224579 0.0 330.230286 0.0 331.160065 0.0 331.165771 0.0 331.171478 0.0 331.194366 15308.938477 331.216431 0.0 331.222168 0.0 331.227875 0.0 334.262024 0.0 334.267822 0.0 334.273621 0.0 334.279419 0.0 334.308411 631484.8125 334.355774 0.0 334.361572 0.0 334.367371 0.0 335.268127 0.0 335.273926 0.0 335.279755 0.0 335.285583 0.0 335.314697 151133.65625 335.355713 0.0 335.361542 0.0 335.36734 0.0 335.373169 0.0 348.122528 0.0 348.128693 0.0 348.134827 0.0 348.140991 0.0 348.159485 31323.650391 348.172424 0.0 348.197083 439818.46875 348.251495 0.0 348.25766 0.0 348.263824 0.0 349.153259 0.0 349.159454 0.0 349.165649 0.0 349.171844 0.0 349.202789 132850.546875 349.240326 0.0 349.246521 0.0 349.252716 0.0 349.258911 0.0 350.158356 0.0 350.164581 0.0 350.170807 0.0 350.201874 25592.669922 350.232971 0.0 350.239197 0.0 350.245392 0.0 362.266083 0.0 362.272614 0.0 362.279144 0.0 362.305328 16354.621094 362.331818 0.0 362.338379 0.0 362.34491 0.0 380.170532 0.0 380.177582 0.0 380.184601 0.0 380.19162 0.0 380.226807 211536.046875 380.275208 12226.412109 380.277557 0.0 380.318115 281056.5 380.373688 0.0 380.380737 0.0 380.387787 0.0 381.184204 0.0 381.191284 0.0 381.198334 0.0 381.205383 0.0 381.233643 63692.238281 381.268951 0.0 381.276001 0.0 381.283051 0.0 381.290131 0.0 381.29718 0.0 381.332489 120539.6875 381.374878 0.0 381.381958 0.0 381.389008 0.0 382.181519 0.0 382.188599 0.0 382.195679 0.0 382.22403 14341.720703 382.25238 0.0 382.259491 0.0 382.266571 0.0 382.287842 0.0 382.294922 0.0 382.302002 0.0 382.337463 65895.296875 382.372925 0.0 382.380035 0.0 382.387115 0.0 409.085938 0.0 409.093811 0.0 409.101654 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340718 PEPMASS=380.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C18:2 (delta mass:262.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C23H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h16-20,22H,4-15H2,1-3H3,(H,24,25)(H,26,27) INCHIAUX=CDYMMHKDUHLXSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340718 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340718 SCANS=2313 52.66328 1202.572144 55.05455 1191.116821 58.323826 966.111877 64.40892 1127.812012 67.054497 1610.28125 67.132835 1033.443604 68.718475 1023.966003 72.081062 50199.136719 81.070068 2468.718506 83.08564 1501.162354 83.104759 1143.967285 93.069733 1320.068848 95.085587 1980.012329 105.070076 1118.77771 109.101067 1877.441284 110.753227 1106.746216 118.086205 44741.164062 141.837128 1053.190796 290.624023 1349.581177 334.311096 2534.647705 374.157135 1453.952637 379.337555 2672.410889 END IONS BEGIN IONS TITLE=CCMSLIB00016340719 PEPMASS=380.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-aminovaleric acid-C18:2 (delta mass:262.23) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CCC)C(=O)O INCHI=InChI=1S/C23H41NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-22(25)24-21(19-4-2)23(26)27/h16-18,20-21H,3-15,19H2,1-2H3,(H,24,25)(H,26,27) INCHIAUX=STKMOZAYNSHZPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340719 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340719 SCANS=2314 53.038826 1081.843872 55.034885 1154.505127 55.054771 70596.296875 55.427452 1264.353638 56.049862 1320.491821 56.058105 2102.889648 56.936623 1577.037964 57.033978 3383.893555 57.05772 3339.844482 57.0704 24142.337891 59.049641 3329.385498 67.054565 72996.9375 68.057785 2367.23584 69.033363 1437.629272 69.070213 32756.421875 70.065445 2773.885986 71.049538 1405.559082 71.085892 24117.617188 72.08107 1767651.375 73.028702 2759.394043 73.077957 6494.139648 73.084381 72347.609375 74.096565 19736.083984 79.054283 20540.113281 79.708313 1538.521606 81.070053 136725.453125 82.07328 6259.681152 83.049309 2635.392822 83.085571 32551.335938 85.064941 3250.095947 85.101326 12264.612305 86.060318 2415.355225 86.096069 2423.291992 87.039276 2107.085205 87.044121 30089.628906 88.952362 2357.018555 89.059814 8895.957031 91.054092 15882.102539 92.057266 1447.833496 93.069954 36206.292969 94.073425 1599.305542 95.04908 3107.247314 95.085571 126260.78125 96.088791 6385.487305 97.064774 13998.351562 97.10125 22954.597656 99.080551 10856.003906 100.075729 125831.328125 101.059761 7261.04834 105.070007 15119.953125 106.065094 2114.641602 107.069778 1391.217163 107.085777 32247.259766 109.06517 2565.558105 109.101288 76036.460938 110.104851 6900.702148 111.080551 8056.977051 111.116852 9079.366211 113.095924 5030.928711 116.07103 2791.384766 117.069275 1996.309082 118.086403 1548534.75 119.090469 87335.140625 120.090652 3303.48999 121.101379 46454.003906 122.104797 2729.976807 123.080635 2564.249023 123.116997 38543.144531 124.120552 2189.059326 125.096588 1941.508545 126.091866 2792.290039 131.085968 9865.209961 132.101669 1379.154541 133.10141 26539.195312 134.10466 2831.844727 135.080917 2148.755615 135.117096 26647.394531 137.095932 3064.18457 137.132889 11901.958008 141.12796 2691.582275 143.082397 1965.793335 145.101547 10226.063477 147.080444 1931.560913 147.117111 22364.419922 149.132584 17590.560547 151.112045 2944.627686 151.148636 7706.568848 155.143509 2099.792725 159.117004 7344.353027 161.132553 25084.242188 162.135712 2642.473389 163.004349 3255.916504 163.112167 1770.130127 163.148315 17158.117188 163.976273 2253.382568 164.151749 1936.150024 164.984146 1989.0177 165.127655 1673.008057 165.163544 5840.114258 173.132355 5928.027832 175.14859 16397.503906 176.15239 1495.803101 177.163834 6837.516602 178.16716 1501.130615 179.144257 2477.96167 179.180069 7741.725098 187.148224 3075.955811 189.164001 9190.146484 191.000031 1755.745972 191.17926 2519.885986 195.122299 3466.254395 205.158951 5758.937012 205.195282 2587.86792 212.082367 6615.51416 224.201324 1544.607788 227.754349 2931.791504 245.226166 38308.625 246.22937 7530.920898 257.229828 1475.686768 261.221558 1770.053467 263.236786 25180.853516 264.238586 7068.054199 266.127808 11117.758789 271.242004 6057.800781 278.247192 2401.798584 289.252808 12616.277344 296.256836 2147.35498 297.147675 28569.673828 298.151428 2686.215088 303.231689 1536.840454 312.133636 16395.744141 317.283325 2665.403076 334.31015 78306.976562 335.313171 25980.693359 339.158081 24013.320312 340.162506 5345.132324 362.306641 2314.051758 370.197693 1546.969727 376.736237 3304.990234 379.153198 2285.428955 380.229218 1768.782959 380.318237 34140.488281 381.170166 45990.359375 381.240234 7694.277832 381.328705 16191.422852 382.17041 15566.867188 382.330597 2666.521729 END IONS BEGIN IONS TITLE=CCMSLIB00016340720 PEPMASS=380.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C18:2 (delta mass:262.2303) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C23H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h16-20,22H,4-15H2,1-3H3,(H,24,25)(H,26,27) INCHIAUX=CDYMMHKDUHLXSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340720 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340720 SCANS=2315 75.038559 1339.133179 78.700912 1456.981445 81.070213 9630.430664 83.08567 2166.586914 86.060097 2931.390625 89.059814 10164.609375 90.583748 1619.866455 93.069893 2313.363525 95.085678 9281.632812 97.101547 2816.856689 105.069984 2046.21167 109.101303 3789.828369 118.086319 133594.453125 121.101311 3578.796631 133.086014 2460.172607 133.101746 1702.758545 135.116486 2289.810791 135.656494 1546.652954 138.808578 1918.085449 195.122879 1594.683594 334.242798 1989.490601 334.308533 14690.248047 380.257629 1708.787598 380.318634 3477.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016340722 PEPMASS=381.311 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C16:2 (delta mass:234.1982) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C22H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21(25)24-20(22(26)27)17-15-16-19-23/h12-14,18,20H,2-11,15-17,19,23H2,1H3,(H,24,25)(H,26,27) INCHIAUX=VETRWNHDLAFFSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340722 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340722 SCANS=2317 57.268482 1601.42688 59.997818 1695.213257 67.05439 3905.24292 69.965233 1675.486816 80.197067 1703.981689 80.947784 2561.10498 81.069832 11178.625977 84.080795 210540.359375 85.08419 2017.749146 86.271202 1761.545776 95.085808 8139.911621 99.080032 2307.56665 101.107162 4790.67041 109.100945 2588.596436 123.116821 7398.214355 129.102158 183581.109375 130.086227 114704.523438 131.089691 2318.255127 147.112808 91063.054688 182.881973 1991.129761 294.876251 2053.631104 308.738678 2211.54126 318.279877 2407.606445 328.68396 2060.459717 331.21637 2004.351196 345.288879 3091.139893 364.28595 2843.555176 381.263458 3479.304199 381.310638 44100.300781 382.313721 2655.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016340723 PEPMASS=381.384 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Putrescine-C20:1 (delta mass:292.2763) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC=CC(=O)NCCCCN INCHI=InChI=1S/C24H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(27)26-23-20-19-22-25/h18,21H,2-17,19-20,22-23,25H2,1H3,(H,26,27) INCHIAUX=CDESTXBIZOOBME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340723 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340723 SCANS=2318 77.05188 1390.865967 79.054306 15624.070312 80.310852 1382.071411 80.947945 57674.25 81.07 97355.5625 83.085609 95034.820312 84.080429 1438.550049 85.064651 3676.94165 85.101257 18434.306641 86.059944 2524.304199 86.096466 36278.390625 89.107292 81269.328125 91.054138 2302.753662 93.069801 24254.953125 93.180847 3738.375244 95.08548 117464.3125 97.06443 8784.952148 97.101128 100057.9375 98.059944 24149.978516 99.080017 7177.473633 100.075371 2949.288574 100.111816 2958.444824 103.122192 1573.453247 105.069748 1780.14563 107.079979 1479.922607 107.085464 24386.240234 109.10112 77204.585938 111.080063 9010.952148 111.109734 1917.72998 111.11673 46863.746094 113.095863 3508.387451 114.09095 7231.463867 114.127464 1451.60083 114.209587 1979.16626 119.085625 2545.986572 121.092827 2797.018311 121.101143 59134.308594 123.116798 45904.132812 125.095787 7633.512207 125.132629 10838.982422 126.091019 2879.283447 127.1119 2793.722412 128.106873 39011.441406 128.14328 1816.828369 133.100632 2114.986572 135.116745 57532.226562 137.132416 14618.288086 139.111176 2360.428223 140.106812 8243.004883 141.126709 1821.25708 142.12207 1917.913574 144.080597 19679.759766 144.74968 1534.957031 145.078781 1708.227661 145.133423 39375.890625 147.116608 1659.3573 149.132553 28684.298828 151.147766 7641.617676 153.126434 1869.176025 154.122177 3896.903809 156.138718 2742.145752 163.148026 14946.444336 163.487869 1541.307617 165.162796 2753.164062 167.14241 2118.484131 168.138184 6178.214844 177.163712 8980.172852 179.178986 6119.686523 182.153793 2919.67041 182.189743 6277.687988 191.179306 5658.465332 193.194229 3131.263916 196.169006 2466.877197 198.220001 2672.509521 205.194931 2782.524658 210.185379 2537.479736 224.200958 1906.456665 226.214874 2006.507446 233.227432 1989.467529 235.204224 1715.43335 236.109741 1995.42688 238.21582 8346.578125 252.232635 3758.531738 266.24823 6352.710449 267.815125 1640.508301 268.136627 2594.984863 275.272614 26013.230469 280.263184 1978.745605 293.2836 49958.324219 305.284027 2843.396484 308.293945 9272.928711 310.310974 6826.818359 317.318878 2376.536865 322.211975 3785.737061 322.310364 60338.828125 322.346649 3267.452881 325.321075 2894.458252 340.224091 8005.563477 345.237823 28444.570312 345.28186 2151.996094 347.332611 2093.871338 348.448578 3178.223633 358.235046 2784.362793 363.329712 2344.122803 364.357422 2784765.75 381.383942 2591211.25 399.632263 2914.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016340724 PEPMASS=382.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C18:2 (delta mass:262.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C22H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h15-19,21,24H,3-14H2,1-2H3,(H,23,25)(H,26,27)/t19-,21+/m1/s1 INCHIAUX=BOTHNGMENSMJMK-CTNGQTDRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340724 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340724 SCANS=2319 55.810322 1306.524292 59.553871 1371.218628 74.060204 5535.236328 102.05481 6197.418457 116.209167 1522.098633 120.06514 12807.770508 155.00975 1682.645142 232.865067 1445.631348 301.399811 1598.969849 END IONS BEGIN IONS TITLE=CCMSLIB00016340725 PEPMASS=382.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C18:2 (delta mass:262.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C22H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h15-19,21,24H,3-14H2,1-2H3,(H,23,25)(H,26,27)/t19-,21+/m1/s1 INCHIAUX=BOTHNGMENSMJMK-CTNGQTDRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340725 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340725 SCANS=2320 74.253151 0.0 74.253761 0.0 74.254364 0.0 75.058968 0.0 75.059586 0.0 75.060204 0.0 75.063286 72854.625 75.067101 0.0 75.067719 0.0 75.068336 0.0 79.048683 0.0 79.049347 0.0 79.050018 0.0 79.05468 145071.9375 79.058655 0.0 79.059326 0.0 79.05999 0.0 81.062294 0.0 81.062988 0.0 81.063675 0.0 81.064369 0.0 81.069908 676100.6875 81.07402 6657.018555 81.07608 0.0 81.076775 0.0 81.077469 0.0 82.067696 0.0 82.068405 0.0 82.069107 0.0 82.073341 40500.5 82.076866 0.0 82.077576 0.0 82.078278 0.0 83.079056 0.0 83.079773 0.0 83.08049 0.0 83.085518 238869.671875 83.090591 0.0 83.091309 0.0 83.092026 0.0 84.03833 0.0 84.039062 0.0 84.039795 0.0 84.044182 68323.914062 84.048485 0.0 84.049217 0.0 84.04995 0.0 85.060318 0.0 85.061058 0.0 85.061806 0.0 85.064781 8274.34082 85.067703 0.0 85.068451 0.0 85.069199 0.0 85.095253 0.0 85.095993 0.0 85.096741 0.0 85.101204 99024.882812 85.105598 0.0 85.106346 0.0 85.107086 0.0 91.046883 0.0 91.047707 0.0 91.048531 0.0 91.054298 132328.78125 91.059364 0.0 91.060188 0.0 91.061012 0.0 93.061691 0.0 93.062546 0.0 93.063393 0.0 93.070206 248429.046875 93.076111 0.0 93.076965 0.0 93.07782 0.0 95.044548 0.0 95.045425 0.0 95.046303 0.0 95.04982 6776.603516 95.053337 0.0 95.054214 0.0 95.055092 0.0 95.07444 0.0 95.075317 0.0 95.076195 0.0 95.077072 0.0 95.077957 0.0 95.078835 0.0 95.085899 711383.6875 95.092026 12433.4375 95.09465 0.0 95.095535 0.0 95.096413 0.0 96.082169 0.0 96.083061 0.0 96.083961 0.0 96.088425 42215.429688 96.093826 0.0 96.094719 0.0 96.095612 0.0 97.057976 0.0 97.058884 0.0 97.059792 0.0 97.064323 30357.683594 97.069763 0.0 97.070671 0.0 97.071579 0.0 97.093353 0.0 97.094261 0.0 97.095169 0.0 97.101524 237171.203125 97.107872 0.0 97.10878 0.0 97.10968 0.0 98.099342 0.0 98.100258 0.0 98.101181 0.0 98.104866 8108.712891 98.108543 0.0 98.109467 0.0 98.11039 0.0 99.073311 0.0 99.074249 0.0 99.075188 0.0 99.079865 15402.130859 99.084541 0.0 99.085472 0.0 99.086411 0.0 99.110741 0.0 99.111679 0.0 99.11261 0.0 99.116356 7302.228027 99.120125 0.0 99.121056 0.0 99.121994 0.0 102.035034 0.0 102.036011 0.0 102.036995 0.0 102.037971 0.0 102.038948 0.0 102.039925 0.0 102.040901 0.0 102.041878 0.0 102.042854 0.0 102.043884 0.0 102.044861 0.0 102.054642 2625586.5 102.064362 0.0 102.065338 0.0 102.066315 0.0 102.067299 0.0 103.04554 0.0 103.046532 0.0 103.047523 0.0 103.051491 11219.491211 103.058365 128474.015625 103.064369 0.0 103.065369 0.0 103.06636 0.0 105.061005 0.0 105.062027 0.0 105.063049 0.0 105.070198 196401.828125 105.0774 0.0 105.078423 0.0 105.079437 0.0 106.067207 0.0 106.068245 0.0 106.069283 0.0 106.073425 7278.122559 106.07756 0.0 106.078598 0.0 106.079636 0.0 107.042694 0.0 107.043739 0.0 107.044792 0.0 107.048996 9027.636719 107.054184 0.0 107.055237 0.0 107.05629 0.0 107.076256 0.0 107.077301 0.0 107.078354 0.0 107.085716 237008.140625 107.093124 0.0 107.094177 0.0 107.09523 0.0 108.081772 0.0 108.08284 0.0 108.0839 0.0 108.089233 12383.770508 108.094627 0.0 108.095688 0.0 108.096756 0.0 109.087479 0.0 109.088554 0.0 109.089638 0.0 109.101524 606687.3125 109.109077 16210.204102 109.111237 0.0 109.112312 0.0 109.113396 0.0 109.114479 0.0 110.096237 0.0 110.097336 0.0 110.098434 0.0 110.103912 37633.375 110.110481 0.0 110.111572 0.0 110.112671 0.0 111.072426 0.0 111.073532 0.0 111.074646 0.0 111.0802 12734.458984 111.085808 0.0 111.086922 0.0 111.088028 0.0 111.108025 0.0 111.109131 0.0 111.110245 0.0 111.116913 91954.992188 111.123558 0.0 111.124664 0.0 111.125778 0.0 119.074181 0.0 119.075417 0.0 119.076653 0.0 119.085274 211854.546875 119.093918 0.0 119.095154 0.0 119.096382 0.0 120.040146 0.0 120.041389 0.0 120.042641 0.0 120.043884 0.0 120.045135 0.0 120.046379 0.0 120.04763 0.0 120.048874 0.0 120.050125 0.0 120.051407 0.0 120.05265 0.0 120.065132 6467735.0 120.078827 0.0 120.08007 0.0 120.081322 0.0 120.082565 0.0 120.083817 0.0 120.085068 0.0 120.086571 0.0 120.087822 0.0 120.089066 0.0 120.090317 0.0 121.054779 0.0 121.056038 0.0 121.057304 0.0 121.068672 287740.15625 121.075996 0.0 121.077255 0.0 121.078522 0.0 121.079781 0.0 121.089897 0.0 121.091156 0.0 121.092422 0.0 121.101273 285747.6875 121.110115 0.0 121.111374 0.0 121.11264 0.0 122.017845 0.0 122.019127 0.0 122.020401 0.0 122.026794 29657.353516 122.033188 0.0 122.03447 0.0 122.035751 0.0 122.060051 0.0 122.061325 0.0 122.062607 0.0 122.070282 14159.339844 122.075401 0.0 122.076675 0.0 122.077957 0.0 122.095871 0.0 122.097153 0.0 122.098427 0.0 122.103546 10221.786133 122.109894 0.0 122.111176 0.0 122.112457 0.0 123.105316 0.0 123.106613 0.0 123.10791 0.0 123.116982 269275.46875 123.126152 0.0 123.127449 0.0 123.128746 0.0 124.111755 0.0 124.113068 0.0 124.11438 0.0 124.119629 8680.828125 124.12487 0.0 124.126175 0.0 124.127487 0.0 125.087997 0.0 125.089325 0.0 125.090652 0.0 125.095963 9429.510742 125.101273 0.0 125.1026 0.0 125.103928 0.0 125.123833 0.0 125.125168 0.0 125.126495 0.0 125.131805 16427.707031 125.138428 0.0 125.139755 0.0 125.141083 0.0 127.101181 0.0 127.102539 0.0 127.103897 0.0 127.112053 47677.714844 127.118889 0.0 127.120247 0.0 127.121613 0.0 131.073837 0.0 131.075256 0.0 131.076691 0.0 131.08522 33920.800781 131.092255 0.0 131.093689 0.0 131.095108 0.0 133.088028 0.0 133.089478 0.0 133.090942 0.0 133.101135 222582.328125 133.111374 0.0 133.112823 0.0 133.114288 0.0 135.101456 0.0 135.102936 0.0 135.104431 0.0 135.116348 450909.90625 135.129837 0.0 135.131332 0.0 135.132828 0.0 136.109589 0.0 136.111099 0.0 136.112595 0.0 136.120132 29272.939453 136.127625 0.0 136.129135 0.0 136.130646 0.0 137.119797 0.0 137.121307 0.0 137.122833 0.0 137.131973 125899.804688 137.142654 0.0 137.14418 0.0 137.145706 0.0 139.101151 0.0 139.102707 0.0 139.104263 0.0 139.110489 9302.191406 139.118347 0.0 139.119904 0.0 139.12146 0.0 145.089203 0.0 145.090851 0.0 145.092514 0.0 145.1008 39438.265625 145.110748 0.0 145.112396 0.0 145.114059 0.0 147.095703 0.0 147.097397 0.0 147.099075 0.0 147.100769 0.0 147.102463 0.0 147.104156 0.0 147.116028 751699.875 147.135101 0.0 147.136795 0.0 147.138489 0.0 148.106522 0.0 148.108231 0.0 148.10994 0.0 148.120209 63431.5625 148.128311 0.0 148.130035 0.0 148.131744 0.0 148.133453 0.0 149.116516 0.0 149.118256 0.0 149.11998 0.0 149.132065 264764.875 149.144211 0.0 149.145935 0.0 149.147659 0.0 149.530228 0.0 149.531967 0.0 149.533707 0.0 149.540634 7388.550293 149.547897 0.0 149.549637 0.0 149.551376 0.0 151.133774 0.0 151.135544 0.0 151.137299 0.0 151.147873 55631.980469 151.158096 0.0 151.159866 0.0 151.161621 0.0 155.130508 0.0 155.132339 0.0 155.134171 0.0 155.143326 14201.154297 155.150665 0.0 155.152496 0.0 155.154327 0.0 156.052795 0.0 156.054642 0.0 156.056488 0.0 156.065735 14204.862305 156.075089 0.0 156.076935 0.0 156.078781 0.0 157.089844 0.0 157.091705 0.0 157.093567 0.0 157.101044 7320.087891 157.107925 0.0 157.109787 0.0 157.111649 0.0 159.102966 0.0 159.104858 0.0 159.106766 0.0 159.116287 56810.394531 159.128296 0.0 159.130203 0.0 159.132095 0.0 161.107727 0.0 161.109665 0.0 161.111603 0.0 161.113556 0.0 161.115494 0.0 161.117432 0.0 161.132858 650369.3125 161.14653 15546.072266 161.150406 0.0 161.152344 0.0 161.154282 0.0 161.156235 0.0 162.121109 0.0 162.123077 0.0 162.125031 0.0 162.13678 38822.769531 162.146561 0.0 162.148529 0.0 162.150482 0.0 163.098633 0.0 163.100616 0.0 163.102585 0.0 163.110489 24192.357422 163.12233 0.0 163.124298 0.0 163.126282 0.0 163.132202 0.0 163.134186 0.0 163.136169 0.0 163.148026 142664.96875 163.159943 0.0 163.161911 0.0 163.163895 0.0 165.148865 0.0 165.150879 0.0 165.152893 0.0 165.162964 44332.617188 165.174942 0.0 165.176956 0.0 165.17897 0.0 173.116013 0.0 173.118164 0.0 173.120331 0.0 173.133286 53650.175781 173.144226 0.0 173.146378 0.0 173.148544 0.0 175.125473 0.0 175.12767 0.0 175.129868 0.0 175.147446 286708.71875 175.165024 0.0 175.167221 0.0 175.169418 0.0 176.136612 0.0 176.138824 0.0 176.141037 0.0 176.15213 29170.330078 176.163162 0.0 176.165375 0.0 176.167603 0.0 177.145309 0.0 177.147552 0.0 177.14978 0.0 177.163208 60094.4375 177.176666 0.0 177.178909 0.0 177.181137 0.0 179.129898 0.0 179.132187 0.0 179.13446 0.0 179.143555 8896.602539 179.152802 0.0 179.155075 0.0 179.157349 0.0 179.161896 0.0 179.164169 0.0 179.166443 0.0 179.180099 51168.886719 179.191315 0.0 179.193588 0.0 179.195862 0.0 181.106369 0.0 181.108673 0.0 181.110992 0.0 181.122543 35720.386719 181.13414 0.0 181.136459 0.0 181.138763 0.0 187.129227 0.0 187.131653 0.0 187.134094 0.0 187.148651 47345.074219 187.160583 0.0 187.16301 0.0 187.165436 0.0 189.143463 0.0 189.14592 0.0 189.148392 0.0 189.163208 135880.953125 189.180679 0.0 189.183151 0.0 189.185623 0.0 190.102188 0.0 190.104675 0.0 190.107162 0.0 190.12207 40965.996094 190.134506 0.0 190.136993 0.0 190.139481 0.0 190.151917 0.0 190.154404 0.0 190.156891 0.0 190.16684 10004.085938 190.176834 0.0 190.179321 0.0 190.181808 0.0 193.070251 0.0 193.072784 0.0 193.075333 0.0 193.08551 8606.347656 193.095688 0.0 193.098236 0.0 193.100784 0.0 193.17717 0.0 193.179718 0.0 193.182251 0.0 193.194992 13738.467773 193.207504 0.0 193.210052 0.0 193.212601 0.0 201.141937 0.0 201.144653 0.0 201.147354 0.0 201.163589 80221.171875 201.180038 0.0 201.182739 0.0 201.18544 0.0 201.318146 0.0 201.320847 0.0 201.323563 0.0 201.334396 7716.550781 201.345291 0.0 201.347992 0.0 201.350708 0.0 203.156845 0.0 203.159592 0.0 203.162338 0.0 203.178818 112983.765625 203.198151 0.0 203.200897 0.0 203.203644 0.0 207.190414 0.0 207.193237 0.0 207.196075 0.0 207.21022 14846.837891 207.224365 0.0 207.227188 0.0 207.230026 0.0 208.112854 0.0 208.115707 0.0 208.118546 0.0 208.132782 30115.744141 208.147018 0.0 208.149872 0.0 208.152725 0.0 211.077332 0.0 211.080246 0.0 211.083145 0.0 211.094788 14425.202148 211.109329 0.0 211.112244 0.0 211.115143 0.0 212.110825 0.0 212.113754 0.0 212.116684 0.0 212.128403 9304.669922 212.140305 0.0 212.143234 0.0 212.146164 0.0 215.15564 0.0 215.15863 0.0 215.161621 0.0 215.179581 140589.84375 215.197556 0.0 215.200546 0.0 215.203537 0.0 216.164993 0.0 216.168015 0.0 216.171021 0.0 216.183075 10544.336914 216.197464 0.0 216.200485 0.0 216.203491 0.0 217.171677 0.0 217.174713 0.0 217.17775 0.0 217.195969 58545.761719 217.211838 0.0 217.214874 0.0 217.217911 0.0 219.18988 0.0 219.192963 0.0 219.19603 0.0 219.211426 26020.195312 219.226822 0.0 219.229889 0.0 219.232971 0.0 221.20755 0.0 221.210663 0.0 221.213791 0.0 221.226273 13056.368164 221.24234 0.0 221.245468 0.0 221.248581 0.0 229.168442 0.0 229.171738 0.0 229.175034 0.0 229.194778 53400.820312 229.213989 0.0 229.21727 0.0 229.220566 0.0 233.20549 0.0 233.208862 0.0 233.21225 0.0 233.225754 7516.595215 233.23941 0.0 233.242798 0.0 233.24617 0.0 236.100235 0.0 236.103668 0.0 236.107117 0.0 236.127762 105380.414062 236.14827 0.0 236.151703 0.0 236.155151 0.0 241.173447 0.0 241.177002 0.0 241.180542 0.0 241.194763 8427.005859 241.208786 0.0 241.212341 0.0 241.215897 0.0 243.182281 0.0 243.185883 0.0 243.189484 0.0 243.21106 108392.226562 243.232773 0.0 243.236374 0.0 243.239975 0.0 244.189102 0.0 244.192734 0.0 244.19635 0.0 244.214447 13105.983398 244.229126 0.0 244.232742 0.0 244.236374 0.0 245.194992 0.0 245.198639 0.0 245.202271 0.0 245.227768 107942.328125 245.24942 0.0 245.253067 0.0 245.256714 0.0 246.206696 0.0 246.210358 0.0 246.214035 0.0 246.228683 15486.947266 246.247604 0.0 246.251266 0.0 246.254929 0.0 247.214417 0.0 247.218094 0.0 247.221786 0.0 247.243912 54709.988281 247.261917 0.0 247.26561 0.0 247.269287 0.0 254.10553 0.0 254.109375 0.0 254.11322 0.0 254.140106 187050.484375 254.16301 0.0 254.16684 0.0 254.170685 0.0 255.118866 0.0 255.122726 0.0 255.126602 0.0 255.142059 11351.178711 255.159683 0.0 255.163544 0.0 255.167419 0.0 257.193756 0.0 257.197662 0.0 257.201569 0.0 257.205475 0.0 257.225037 51202.441406 257.250153 0.0 257.254089 0.0 257.257996 0.0 258.203827 0.0 258.207764 0.0 258.2117 0.0 258.227448 11789.134766 258.247131 0.0 258.251068 0.0 258.255005 0.0 259.218231 0.0 259.222198 0.0 259.226135 0.0 259.241974 9405.015625 259.257812 0.0 259.26178 0.0 259.265747 0.0 261.229004 0.0 261.233002 0.0 261.237 0.0 261.257019 37253.511719 261.275391 0.0 261.279388 0.0 261.283417 0.0 263.204865 0.0 263.208923 0.0 263.212982 0.0 263.233215 69798.617188 263.263245 0.0 263.267273 0.0 263.271332 0.0 264.213898 0.0 264.217987 0.0 264.222046 0.0 264.242432 10130.973633 264.25827 0.0 264.26236 0.0 264.266418 0.0 273.224518 0.0 273.228821 0.0 273.233093 0.0 273.258789 64588.265625 273.281555 0.0 273.285828 0.0 273.2901 0.0 287.236786 0.0 287.241394 0.0 287.246033 0.0 287.273743 52172.0 287.300323 0.0 287.304962 0.0 287.30957 0.0 299.240173 0.0 299.245056 0.0 299.249969 0.0 299.274536 14060.672852 299.294159 0.0 299.299072 0.0 299.303986 0.0 301.25354 0.0 301.258514 0.0 301.263458 0.0 301.288269 44086.09375 301.318481 0.0 301.323425 0.0 301.3284 0.0 318.237366 0.0 318.242767 0.0 318.248138 0.0 318.275085 31661.445312 318.307373 0.0 318.312775 0.0 318.318146 0.0 336.247681 0.0 336.25354 0.0 336.259399 0.0 336.288635 15839.428711 336.317871 0.0 336.32373 0.0 336.32959 0.0 337.25589 0.0 337.26178 0.0 337.267639 0.0 337.291138 8649.457031 337.31601 0.0 337.321899 0.0 337.327759 0.0 364.229828 0.0 364.23642 0.0 364.243011 0.0 364.282562 140481.90625 364.328705 0.0 364.335327 0.0 364.341919 0.0 365.23407 0.0 365.240692 0.0 365.247314 0.0 365.287048 68114.546875 365.325989 0.0 365.332611 0.0 365.339233 0.0 381.282471 0.0 381.28952 0.0 381.29657 0.0 381.324829 11202.454102 381.353088 0.0 381.360138 0.0 381.367218 0.0 382.180908 0.0 382.187988 0.0 382.195068 0.0 382.223419 11077.060547 382.295258 83880.992188 382.336853 0.0 382.343964 0.0 382.351044 0.0 382.358154 0.0 382.365234 0.0 382.372314 0.0 382.400696 9368.446289 382.429077 0.0 382.436157 0.0 382.443268 0.0 383.246155 0.0 383.253265 0.0 383.260406 0.0 383.288879 17384.785156 383.367432 651484.1875 383.431274 0.0 383.438385 0.0 383.445496 0.0 384.280151 0.0 384.287292 0.0 384.294434 0.0 384.33017 17137.158203 384.374268 108620.390625 384.410004 0.0 384.417145 0.0 384.424316 0.0 414.13205 0.0 414.140045 0.0 414.148041 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340726 PEPMASS=382.314 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C18:3 (delta mass:260.2174) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C26H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)27-24-23-25-20-17-16-18-21-25/h12-22H,2-11,23-24H2,1H3,(H,27,28) INCHIAUX=LBOOEHWQKGIPIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340726 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340726 SCANS=2321 75.97818 2345.489258 79.054459 18491.626953 81.070175 52629.152344 81.520576 2014.836548 83.085701 6275.144043 88.951195 2173.814453 89.880516 2437.118896 91.054451 4633.880371 93.069893 16996.160156 94.184624 2208.206543 95.049538 2657.156982 95.085693 55231.050781 97.064857 4034.620605 97.101761 4761.65625 103.054451 5964.071777 105.070045 389785.8125 107.085564 12780.795898 109.101433 31895.742188 118.337128 2578.670166 119.085938 2590.673584 120.080879 22030.732422 121.101173 13360.203125 122.096565 281796.75 123.116982 12013.568359 130.064911 3801.122803 131.085526 4872.691406 133.101486 7479.225098 135.11673 8054.938965 137.096695 2433.891113 137.132736 4671.54834 139.723679 2440.631592 145.101639 5338.314453 146.096436 4060.47998 147.116943 5382.39502 148.07576 17823.839844 149.132492 7652.785156 159.117142 4194.330078 159.290314 2794.243652 161.132767 3689.401123 163.111496 3278.656006 163.147507 2957.563965 173.131927 4070.616455 177.163513 6408.95166 180.39888 2525.594238 190.122223 5516.605469 204.138214 11613.495117 218.15451 8939.03418 232.169861 7444.578613 243.211624 5482.868164 246.18515 9987.245117 258.18396 3277.501953 260.200775 11643.828125 261.221588 9199.043945 274.217102 6974.781738 286.218506 3362.494141 313.226746 6179.111328 353.257843 4628.253906 364.325256 3684.19165 382.284729 280203.625 END IONS BEGIN IONS TITLE=CCMSLIB00016340727 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C18:1 (delta mass:264.2446) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C23H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h18-20,22H,4-17H2,1-3H3,(H,24,25)(H,26,27) INCHIAUX=UNZDCBHWQSDWDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340727 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340727 SCANS=2322 79.054657 3293.581055 81.07048 25364.955078 83.08596 19795.707031 86.096832 7018.530273 89.683533 3111.757324 93.070641 3661.638672 95.086174 24717.847656 97.101601 24842.763672 109.101723 17020.28125 111.117294 6833.811523 117.796654 3153.971191 118.086464 2338430.5 121.101181 22233.101562 123.117142 3543.119873 132.101929 17223.439453 135.116394 26549.892578 137.132874 3540.53125 149.132385 18511.568359 157.445312 3081.208984 163.14772 3422.920898 165.755066 3029.557617 172.105179 3029.568359 211.987991 3613.853027 225.164597 6122.73877 227.743591 5809.637207 247.241287 36922.40625 265.252472 48105.28125 336.293579 3036.595703 336.325592 201035.453125 364.320862 69210.398438 382.331177 504080.5 END IONS BEGIN IONS TITLE=CCMSLIB00016340728 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C17:1 (delta mass:250.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C23H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)24-21(23(26)27)19-20(2)3/h17-18,20-21H,4-16,19H2,1-3H3,(H,24,25)(H,26,27) INCHIAUX=SRRPEKXHHDRDKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340728 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340728 SCANS=2323 51.254837 4630.584473 55.01828 12993.272461 55.05468 137084.890625 56.524357 4371.418945 57.067703 8042.729004 57.07032 110348.226562 60.525288 5068.883789 64.75386 4976.427246 67.054504 121744.898438 69.070137 257287.375 71.049393 30443.292969 71.073151 4875.969238 71.085785 50838.980469 76.07016 5184.678223 78.658173 4959.794434 79.050262 8768.450195 79.054436 82182.203125 81.069962 419372.96875 83.085579 188637.75 85.064796 12255.345703 85.101311 33208.078125 86.096436 2676812.0 88.901161 5443.42627 91.053978 7433.46582 93.069817 196642.46875 94.073601 8576.581055 95.085449 573139.1875 97.064796 14673.269531 97.10112 181190.296875 97.107491 9710.616211 99.007103 6436.222656 99.080421 55861.101562 100.112091 5843.939453 101.096024 19969.927734 107.085419 229653.828125 109.101105 156042.046875 109.108307 9916.033203 111.079781 5604.216797 111.116737 27900.710938 121.101013 115881.515625 123.116669 53404.601562 125.095734 17620.115234 127.11158 9328.844727 132.101761 3669215.5 133.101883 7779.514648 135.116623 554676.6875 137.132278 119535.03125 139.111588 8093.719727 140.431549 5628.482422 146.117783 7748.793457 149.13237 174753.59375 151.148178 82781.257812 153.127518 15225.482422 155.142639 25755.833984 163.148331 53737.480469 165.163345 11136.52832 177.164001 36842.988281 185.011612 4938.907715 185.916153 5871.637695 191.179337 23916.443359 201.302902 6131.928711 209.501099 5478.101562 233.226257 37845.164062 250.13298 5495.811035 251.236862 32281.568359 252.376144 5635.811523 268.004089 5442.736816 305.952454 5585.852051 382.273346 16223.013672 382.331177 19908.525391 END IONS BEGIN IONS TITLE=CCMSLIB00016340729 PEPMASS=382.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C18:1 (delta mass:264.2454) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C23H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h18-20,22H,4-17H2,1-3H3,(H,24,25)(H,26,27) INCHIAUX=UNZDCBHWQSDWDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340729 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340729 SCANS=2324 74.253372 0.0 74.253975 0.0 74.254585 0.0 76.035805 0.0 76.03643 0.0 76.037064 0.0 76.040207 22450.162109 76.042618 0.0 76.043251 0.0 76.043877 0.0 79.049393 0.0 79.050056 0.0 79.050728 0.0 79.051392 0.0 79.054062 43593.304688 79.058723 0.0 79.059395 0.0 79.060059 0.0 81.064468 0.0 81.065155 0.0 81.065849 0.0 81.066544 0.0 81.070007 176755.90625 81.076904 0.0 81.077591 0.0 81.078285 0.0 82.069939 0.0 82.070648 0.0 82.07135 0.0 82.074173 6347.310059 82.076271 0.0 82.076973 0.0 82.077682 0.0 83.079895 0.0 83.080612 0.0 83.081329 0.0 83.082047 0.0 83.08564 153285.96875 83.092804 0.0 83.093521 0.0 83.094246 0.0 84.08445 0.0 84.085182 0.0 84.085915 0.0 84.089569 6340.371582 84.092484 0.0 84.093216 0.0 84.093948 0.0 85.0597 0.0 85.060448 0.0 85.061195 0.0 85.065659 18685.136719 85.069374 0.0 85.070122 0.0 85.070869 0.0 85.096176 0.0 85.096924 0.0 85.097664 0.0 85.101387 14706.917969 85.105049 0.0 85.105789 0.0 85.106537 0.0 91.049553 0.0 91.050377 0.0 91.051201 0.0 91.054504 6146.878418 91.057724 0.0 91.058548 0.0 91.059372 0.0 93.063431 0.0 93.064285 0.0 93.065132 0.0 93.065987 0.0 93.069389 67264.257812 93.075409 0.0 93.076256 0.0 93.07711 0.0 93.077957 0.0 95.074585 0.0 95.075462 0.0 95.07634 0.0 95.077217 0.0 95.079857 10367.182617 95.081703 0.0 95.08522 183631.9375 95.093918 0.0 95.094803 0.0 95.09568 0.0 96.084106 0.0 96.084999 0.0 96.085892 0.0 96.08947 15631.74707 96.093971 0.0 96.094864 0.0 96.095757 0.0 97.059029 0.0 97.059937 0.0 97.060844 0.0 97.065384 9796.786133 97.069115 0.0 97.070023 0.0 97.07093 0.0 97.094521 0.0 97.095428 0.0 97.096336 0.0 97.097244 0.0 97.100868 86099.851562 97.108917 0.0 97.109825 0.0 97.110733 0.0 99.07534 0.0 99.076271 0.0 99.077209 0.0 99.081886 5613.397949 99.085617 0.0 99.086555 0.0 99.087486 0.0 100.154182 0.0 100.155128 0.0 100.156082 0.0 100.159882 4868.378418 100.163742 0.0 100.164696 0.0 100.165649 0.0 105.064285 0.0 105.065308 0.0 105.06633 0.0 105.070419 6524.557617 105.074425 0.0 105.075447 0.0 105.076469 0.0 107.077499 0.0 107.078552 0.0 107.079597 0.0 107.08065 0.0 107.085907 67086.710938 107.093262 0.0 107.094307 0.0 107.09536 0.0 109.092987 0.0 109.09407 0.0 109.095146 0.0 109.09623 0.0 109.101631 96905.835938 109.109238 0.0 109.110321 0.0 109.111404 0.0 109.11248 0.0 110.097504 0.0 110.098602 0.0 110.099693 0.0 110.105179 10913.567383 110.110649 0.0 110.11174 0.0 110.112839 0.0 111.073708 0.0 111.074814 0.0 111.075928 0.0 111.077042 0.0 111.081482 23375.857422 111.087029 0.0 111.088142 0.0 111.089256 0.0 111.110359 0.0 111.111465 0.0 111.112579 0.0 111.118134 29120.117188 111.123695 0.0 111.124802 0.0 111.125916 0.0 118.045753 0.0 118.046967 0.0 118.048187 0.0 118.0494 0.0 118.050621 0.0 118.051834 0.0 118.053055 0.0 118.054268 0.0 118.055481 0.0 118.056702 0.0 118.057915 0.0 118.059135 0.0 118.060349 0.0 118.061569 0.0 118.062782 0.0 118.064003 0.0 118.065216 0.0 118.066437 0.0 118.06765 0.0 118.068871 0.0 118.070084 0.0 118.071304 0.0 118.07254 0.0 118.073761 0.0 118.074982 0.0 118.078606 236007.546875 118.086029 4779185.5 118.099586 0.0 118.1008 0.0 118.10202 0.0 118.103233 0.0 119.079559 0.0 119.080795 0.0 119.082031 0.0 119.08326 0.0 119.089424 282231.625 119.101501 0.0 119.10273 0.0 119.103966 0.0 119.86338 0.0 119.864624 0.0 119.865868 0.0 119.870842 4341.665527 119.875824 0.0 119.877068 0.0 119.878311 0.0 120.082756 0.0 120.084 0.0 120.085251 0.0 120.086502 0.0 120.091492 21742.056641 120.097603 0.0 120.098854 0.0 120.100098 0.0 121.09124 0.0 121.092499 0.0 121.093765 0.0 121.095032 0.0 121.101349 135254.84375 121.111565 0.0 121.112831 0.0 121.11409 0.0 121.115356 0.0 122.097336 0.0 122.098618 0.0 122.099899 0.0 122.1063 10680.180664 122.111183 0.0 122.112465 0.0 122.113747 0.0 123.106644 0.0 123.107933 0.0 123.10923 0.0 123.110527 0.0 123.117004 33133.730469 123.123749 0.0 123.125046 0.0 123.126343 0.0 123.12764 0.0 124.113258 0.0 124.114571 0.0 124.115883 0.0 124.121132 5466.200195 124.126366 0.0 124.127678 0.0 124.12899 0.0 125.125359 0.0 125.126686 0.0 125.128014 0.0 125.133324 6140.760254 125.139954 0.0 125.141281 0.0 125.142609 0.0 126.08271 0.0 126.084053 0.0 126.085396 0.0 126.092117 11656.758789 126.098816 0.0 126.100159 0.0 126.101501 0.0 128.098038 0.0 128.099426 0.0 128.1008 0.0 128.107666 23097.925781 128.115967 0.0 128.11734 0.0 128.118713 0.0 132.094849 0.0 132.096283 0.0 132.097733 0.0 132.103485 4887.631836 132.109238 0.0 132.110687 0.0 132.112122 0.0 133.092667 0.0 133.094131 0.0 133.095581 0.0 133.102875 10065.515625 133.108551 0.0 133.110016 0.0 133.111465 0.0 135.106064 0.0 135.107544 0.0 135.109039 0.0 135.116486 127580.296875 135.128555 0.0 135.130051 0.0 135.131546 0.0 135.133026 0.0 135.731018 0.0 135.732529 0.0 135.734024 0.0 135.740021 5483.911621 135.746017 0.0 135.747528 0.0 135.749023 0.0 136.111298 0.0 136.112808 0.0 136.114319 0.0 136.121857 9474.630859 136.129379 0.0 136.130875 0.0 136.132385 0.0 137.123077 0.0 137.124603 0.0 137.126129 0.0 137.127655 0.0 137.133743 21349.003906 137.141342 0.0 137.142868 0.0 137.144394 0.0 139.102921 0.0 139.104477 0.0 139.106033 0.0 139.112259 6398.602539 139.120117 0.0 139.121674 0.0 139.12323 0.0 145.124237 0.0 145.1259 0.0 145.127563 0.0 145.135849 7507.857422 145.142471 0.0 145.144135 0.0 145.145798 0.0 147.107773 0.0 147.109467 0.0 147.11116 0.0 147.11792 15993.381836 147.125076 0.0 147.12677 0.0 147.128464 0.0 149.120575 0.0 149.122314 0.0 149.124039 0.0 149.132675 53167.21875 149.146164 0.0 149.147888 0.0 149.149628 0.0 150.125397 0.0 150.127136 0.0 150.128876 0.0 150.137604 7551.803711 150.144577 0.0 150.146332 0.0 150.148071 0.0 151.137207 0.0 151.138962 0.0 151.140732 0.0 151.149536 8857.583008 151.15834 0.0 151.16011 0.0 151.161865 0.0 153.118042 0.0 153.119843 0.0 153.121628 0.0 153.128815 5315.939453 153.136108 0.0 153.137894 0.0 153.139694 0.0 157.090088 0.0 157.091949 0.0 157.093811 0.0 157.101288 5810.562988 157.108749 0.0 157.110626 0.0 157.112488 0.0 158.095901 0.0 158.097778 0.0 158.09967 0.0 158.107208 5054.891602 158.114746 0.0 158.116638 0.0 158.11853 0.0 159.105698 0.0 159.107605 0.0 159.109512 0.0 159.117126 6262.455078 159.124725 0.0 159.126633 0.0 159.12854 0.0 161.121552 0.0 161.123505 0.0 161.125443 0.0 161.133194 6724.817383 161.142883 0.0 161.144836 0.0 161.146774 0.0 163.136429 0.0 163.138412 0.0 163.140381 0.0 163.150269 19373.800781 163.160187 0.0 163.16217 0.0 163.164139 0.0 165.153152 0.0 165.155167 0.0 165.157181 0.0 165.165222 8941.172852 165.175308 0.0 165.177322 0.0 165.179337 0.0 175.09935 0.0 175.101547 0.0 175.103745 0.0 175.112534 7076.61377 175.12352 0.0 175.125717 0.0 175.127914 0.0 175.134506 0.0 175.136719 0.0 175.138916 0.0 175.149902 8482.297852 175.160889 0.0 175.163086 0.0 175.165283 0.0 177.152344 0.0 177.154587 0.0 177.156815 0.0 177.165756 5742.574707 177.174713 0.0 177.176956 0.0 177.179199 0.0 191.166031 0.0 191.168549 0.0 191.171051 0.0 191.181076 5086.282227 191.191284 0.0 191.193802 0.0 191.196304 0.0 204.932159 0.0 204.934937 0.0 204.937714 0.0 204.948853 4729.19043 204.959976 0.0 204.962753 0.0 204.965546 0.0 243.687164 0.0 243.690765 0.0 243.694382 0.0 243.708817 4588.896973 243.723236 0.0 243.726852 0.0 243.730453 0.0 247.217896 0.0 247.221573 0.0 247.225266 0.0 247.228958 0.0 247.243698 38548.789062 247.265823 0.0 247.269516 0.0 247.273209 0.0 248.223816 0.0 248.227524 0.0 248.231232 0.0 248.249786 6892.753906 248.260468 0.0 248.264175 0.0 248.267883 0.0 265.21933 0.0 265.223419 0.0 265.227539 0.0 265.231628 0.0 265.252106 59043.023438 265.280762 0.0 265.284851 0.0 265.28894 0.0 266.230011 0.0 266.234131 0.0 266.238251 0.0 266.258881 24097.548828 266.279449 0.0 266.283569 0.0 266.287689 0.0 272.217194 0.0 272.221436 0.0 272.225708 0.0 272.242737 5788.71875 272.259705 0.0 272.263947 0.0 272.268219 0.0 282.227997 0.0 282.232513 0.0 282.237 0.0 282.255005 5132.37207 282.281982 21664.158203 282.304779 0.0 282.309265 0.0 282.313782 0.0 336.254059 0.0 336.259918 0.0 336.265747 0.0 336.271606 0.0 336.289154 10347.429688 336.324829 158238.421875 336.370422 0.0 336.376282 0.0 336.382141 0.0 337.285187 0.0 337.291046 0.0 337.296936 0.0 337.302826 0.0 337.326324 56347.691406 337.368561 0.0 337.374451 0.0 337.380341 0.0 337.3862 0.0 349.277466 0.0 349.283661 0.0 349.289856 0.0 349.314636 6267.713379 349.339417 0.0 349.345612 0.0 349.351807 0.0 364.282288 0.0 364.288879 0.0 364.295471 0.0 364.328461 29115.554688 364.36145 0.0 364.368042 0.0 364.374634 0.0 376.699219 0.0 376.706177 0.0 376.713104 0.0 376.747772 7529.178223 376.775543 0.0 376.782471 0.0 376.789398 0.0 381.283051 0.0 381.2901 0.0 381.29718 0.0 381.325409 8238.677734 381.354065 0.0 381.361115 0.0 381.368195 0.0 382.274048 0.0 382.281158 0.0 382.288239 0.0 382.295319 0.0 382.33078 204036.25 382.394196 0.0 382.401276 0.0 382.408386 0.0 382.415466 0.0 383.239624 0.0 383.246765 0.0 383.253876 0.0 383.289459 10956.019531 383.310822 0.0 383.339294 60085.175781 383.374359 0.0 383.38147 0.0 383.388611 0.0 384.273102 0.0 384.280243 0.0 384.287384 0.0 384.294525 0.0 384.330261 71163.421875 384.373657 0.0 384.380798 0.0 384.387939 0.0 384.395081 0.0 386.310883 0.0 386.318085 0.0 386.325287 0.0 386.354095 4846.645508 386.382935 0.0 386.390137 0.0 386.397339 0.0 398.995331 0.0 399.002869 0.0 399.010437 0.0 399.04068 5268.287598 399.070923 0.0 399.078491 0.0 399.08606 0.0 414.1315 0.0 414.139496 0.0 414.147491 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340730 PEPMASS=382.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C18:1 (delta mass:264.2455) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C23H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h18-20,22H,4-17H2,1-3H3,(H,24,25)(H,26,27) INCHIAUX=UNZDCBHWQSDWDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340730 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340730 SCANS=2325 53.4389 856.389954 66.065521 1031.179688 72.081078 30253.265625 116.07032 1499.662598 118.086258 25631.869141 260.159119 1130.568848 382.330231 1415.288818 400.2724 1190.243164 END IONS BEGIN IONS TITLE=CCMSLIB00016340731 PEPMASS=382.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-aminovaleric acid-C18:1 (delta mass:264.2456) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CCC)C(=O)O INCHI=InChI=1S/C23H43NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-22(25)24-21(19-4-2)23(26)27/h18,20-21H,3-17,19H2,1-2H3,(H,24,25)(H,26,27) INCHIAUX=YBOIRNXTJQVNCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340731 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340731 SCANS=2326 50.447586 1121.829712 51.787144 979.366638 54.556084 1173.317261 54.890301 1257.90625 55.054752 244945.96875 56.049915 6028.641602 56.058105 9263.263672 57.03405 2381.880859 57.057831 12857.051758 57.070366 49509.515625 57.071739 2292.79248 58.065502 1594.110962 59.049625 2820.922607 62.751579 1111.954468 64.081001 1112.425781 67.054611 84195.289062 68.058052 2643.664795 69.070244 124930.867188 70.065445 6273.27832 70.073624 7631.524902 71.049538 5826.242676 71.068893 1515.897217 71.085884 26027.107422 72.063919 8029.095703 72.081093 5156258.0 72.097298 10624.638672 73.078125 18219.216797 73.084412 220991.703125 74.096786 9155.609375 76.039513 26196.998047 79.054459 25420.279297 80.958832 1357.704712 81.070068 114346.203125 82.07341 4873.808105 83.049225 1472.315186 83.085693 113833.273438 84.088997 6970.124512 85.064934 8114.393066 85.101326 15627.697266 86.096565 79351.4375 86.099266 1583.50061 87.099915 2835.672607 91.054176 5315.478516 92.052696 6774.647949 93.070023 49541.167969 94.073227 2935.593018 95.085617 140464.203125 96.088951 10199.130859 97.064903 12044.255859 97.101326 83520.5625 98.10466 6447.218262 99.080498 8977.766602 100.075661 2731.538086 101.059967 2119.748779 103.313736 1481.394653 105.070045 5279.251465 107.085747 40113.699219 108.089226 1752.095703 109.101433 77462.28125 110.104782 6297.180176 111.080666 13405.30957 111.117104 31766.330078 112.120132 1839.521973 113.096352 2616.000977 116.070671 1648.049805 118.050423 5714.845215 118.086517 3914604.0 118.120148 6554.540039 119.083679 12580.634766 119.089905 212548.3125 120.090759 5520.180664 121.065376 1535.957397 121.101463 92504.039062 122.10508 10531.969727 123.117203 22437.033203 125.096397 4800.541016 125.13282 5725.787109 127.112221 1493.050171 127.123581 14031.513672 128.107346 42773.941406 129.11087 1571.529785 132.097351 1498.432495 132.102386 45771.664062 133.101288 5373.813965 133.105667 2996.36084 135.117279 82669.25 136.120651 7132.510254 137.13327 10334.212891 139.111984 6319.783691 141.128006 1430.978271 145.133881 13315.0625 147.117111 2914.904785 149.132858 34947.144531 150.136139 2081.399658 151.148346 7480.578613 152.152054 1398.629272 153.127777 7755.32666 159.112198 1472.71582 159.117767 1579.274414 161.132614 2623.595947 163.1483 14080.196289 164.151596 1931.994629 165.164001 9430.933594 166.650681 1397.861694 167.836502 1234.393066 173.132889 1593.549805 177.164108 6217.70459 179.07135 1408.194702 179.180008 1548.260254 185.132965 2206.451904 191.180161 2636.773926 222.704102 1250.860596 227.752289 2544.371826 243.936249 1205.497803 247.24234 28207.789062 248.24588 2925.45166 265.252716 42181.953125 266.257019 9974.655273 281.294983 9266.466797 282.279358 27617.328125 283.283234 1801.42041 299.306061 2752.970703 310.258087 2438.132568 336.326324 91175.78125 337.32962 25989.001953 364.321869 13759.450195 365.322754 2393.077393 373.091675 1388.85022 381.2966 1704.517578 381.329651 1596.755005 382.332031 84292.90625 383.292969 1447.853394 383.313873 4007.690186 383.335175 27606.0625 384.253998 2758.88623 384.329529 89585.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016340733 PEPMASS=382.379 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C16:1 (delta mass:236.2136) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C23H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h14,18,25H,2-13,15-17,19-22,24H2,1H3,(H,26,27) INCHIAUX=YRPCYWZDSFOQQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340733 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340733 SCANS=2328 50.779346 2238.671387 53.002613 9869.446289 53.038849 15773.001953 55.01815 13366.521484 55.054531 357207.3125 56.049698 10317.717773 57.033749 6404.140137 57.070152 80788.851562 58.065372 583104.4375 59.049252 5455.951172 65.014542 2345.454834 67.054314 230459.953125 69.069931 473559.125 70.065186 115344.984375 71.049217 18295.279297 71.085571 49178.675781 72.002319 2536.198242 72.080765 3102641.25 73.064636 4104.164551 74.096313 3639.97998 75.091621 47215.050781 79.054176 93354.882812 81.069832 312913.34375 82.065002 3555.487793 83.04892 3627.902344 83.085442 317369.78125 84.04438 9743.128906 84.080711 1197422.125 84.638893 2664.984375 85.064705 12366.6875 85.101105 12094.24707 86.059998 5511.196777 86.096489 5478.901855 89.107323 6289.768555 91.054077 16288.795898 93.069794 152620.453125 95.049461 3898.169922 95.085434 267574.0 96.080498 3920.345947 97.064697 33300.082031 97.101158 187214.640625 98.059937 88008.59375 98.096245 15992.427734 99.080246 15619.211914 100.0756 4019.719971 101.107437 4882.726074 105.06945 4599.995605 107.085472 97095.40625 109.064224 3093.655029 109.101112 104688.273438 110.07119 3245.874023 110.09613 12745.369141 111.080223 29638.230469 111.116776 47524.238281 112.07563 18022.300781 112.111961 1386574.625 113.095978 3259.767822 114.091248 3589.682373 120.080727 3566.63916 121.101059 170752.734375 121.109924 5540.644531 123.1166 57702.996094 125.096161 15246.756836 126.091293 13013.520508 127.111603 3653.893799 129.138443 165986.296875 130.122696 22165.052734 135.11673 128625.15625 137.132507 33490.503906 139.111755 3918.10498 139.274414 2688.157227 140.106857 11160.601562 146.165024 14163.466797 149.096069 2662.97168 149.132416 44538.132812 151.148041 4454.841797 153.127197 11727.53418 154.121994 5246.216309 163.14801 13256.483398 167.142303 3831.709961 168.13765 3609.438965 177.163528 3610.85083 180.254059 3114.294678 182.049408 43052.890625 194.049637 6108.132324 219.210754 37541.070312 237.22084 60451.105469 250.112671 22123.972656 266.247955 40882.984375 290.288116 3984.750977 293.295349 31251.568359 294.278809 2603983.75 308.294464 827755.3125 311.305359 240202.4375 311.342133 6144.230957 325.321716 53561.648438 337.320923 20745.277344 348.32373 2873.703613 364.302399 16307.216797 364.369843 20414.140625 365.352203 1416493.625 382.378571 6012188.5 END IONS BEGIN IONS TITLE=CCMSLIB00016340734 PEPMASS=382.407 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C20:0 (delta mass:294.2946) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C25H51NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25(27)26-24-22-6-4-2/h3-24H2,1-2H3,(H,26,27) INCHIAUX=DOKXHJMNQVKAPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340734 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340734 SCANS=2329 71.086761 143.0 83.085091 106.0 88.07579 494.0 88.11158 133.0 95.08696 227.0 97.102509 79.0 100.084343 101.0 102.092453 520.0 109.101364 127.0 111.116768 76.0 116.107506 265.0 123.11718 134.0 125.131699 76.0 128.1091 81.0 130.123459 115.0 135.117096 180.0 137.131027 90.0 144.137054 348.0 149.0905 107.0 158.154312 577.0 163.113419 82.0 172.171204 334.0 175.113678 103.0 186.189056 97.0 200.196381 127.0 214.219955 76.0 228.233704 76.0 242.25174 121.0 247.245804 138.0 310.30658 85.0 312.243164 91.0 312.328308 16102.0 313.331146 2961.0 314.336517 285.0 340.3573 165.0 382.31134 110.0 382.406555 53106.0 383.333801 569.0 383.409698 14789.0 384.336182 257.0 384.413452 1758.0 385.417358 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340735 PEPMASS=383.29 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C16:1 (delta mass:236.2136) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C21H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-18(21(26)27)16-17-19(22)24/h14-15,18H,2-13,16-17H2,1H3,(H2,22,24)(H,23,25)(H,26,27) INCHIAUX=WHQDLGONGWIRTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340735 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340735 SCANS=2330 79.05468 66662.085938 80.937866 4341.844238 81.070427 262346.59375 82.073891 29673.105469 83.05011 20254.914062 83.060905 752910.5625 83.086052 181882.265625 84.044899 1411745.375 84.064232 29668.720703 84.08149 5945.793945 84.08934 9572.079102 85.028893 56133.824219 85.048164 82485.867188 85.065117 27039.794922 85.101608 24140.582031 86.096931 5703.03125 91.054604 21759.839844 93.070251 127911.273438 94.073364 8546.02832 95.049644 16512.728516 95.085884 215601.140625 96.089188 17113.833984 97.028831 5752.961914 97.065132 57912.101562 97.101471 110503.203125 98.104752 5428.17334 99.04422 19071.396484 99.081093 33575.652344 101.071281 503489.75 101.096481 8310.988281 102.055229 128792.765625 102.074524 20136.398438 103.058731 4896.419434 105.070206 15973.427734 107.085815 194766.046875 108.089424 9172.8125 109.064713 6203.185059 109.101372 126737.695312 110.105133 6041.491211 111.080666 268815.46875 111.117058 24022.587891 112.075989 27761.425781 112.084183 17622.474609 113.071083 8423.053711 113.096176 15870.745117 114.055176 4978.069824 114.992058 3992.785889 115.087242 7805.97168 115.094849 4197.818848 115.1119 17629.621094 119.08564 20125.28125 121.101303 504397.59375 122.104614 49394.039062 123.080132 7831.131348 123.11692 146233.359375 124.120087 3716.678223 125.096085 61293.648438 127.038589 7201.000977 127.112129 16585.269531 128.107254 5961.836914 129.065903 2123361.75 130.049881 4636119.5 130.069809 127484.15625 131.053375 293751.625 131.068573 4195.652832 131.085434 5918.478516 132.054398 19697.675781 133.064896 7400.729004 133.101303 18508.230469 135.080353 9258.174805 135.11673 341853.6875 136.119949 44583.921875 137.095978 14570.570312 137.13237 105808.5625 138.136215 6590.915527 139.112183 36440.183594 141.090683 6719.631836 141.126938 7703.668457 142.122528 3972.426025 145.065567 4723.210449 145.896332 4646.845215 147.076294 1987555.375 148.061722 6444.493164 148.080109 126557.9375 149.096085 20172.117188 149.132202 120236.96875 150.13588 5796.096191 151.111069 6735.17334 151.148697 9383.313477 153.090881 20323.013672 153.12767 6071.822266 155.106369 6408.644043 157.096939 96054.648438 158.081085 250606.84375 159.075409 16753.042969 159.085632 21396.642578 159.117569 15374.111328 161.092484 4511.178711 161.132721 5103.02832 163.111557 8393.052734 163.147903 45241.152344 163.548203 4222.967773 165.090363 5142.458008 165.127884 4969.437012 167.106369 60596.839844 168.101852 5154.035645 169.085342 4752.797852 172.728195 3786.138184 173.13298 4785.97998 175.107742 40093.511719 175.148239 3932.875732 177.090759 5246.875 177.127472 6331.319824 177.16391 20236.035156 185.133591 4900.155762 187.149338 4207.769531 189.112671 7351.855469 189.163651 4646.726074 191.107361 3863.417969 191.180084 18346.365234 193.122467 4261.783203 195.102585 5580.885742 217.143097 45166.972656 219.210541 296119.375 220.214172 56248.285156 223.205582 6820.851562 226.216202 8880.341797 237.221039 306843.75 238.224213 80711.375 254.247543 218153.53125 255.250717 55462.367188 273.217743 4853.939453 275.201691 6472.823242 277.214294 5452.045898 293.213379 6460.100098 319.18869 4332.49707 320.259613 8038.466309 325.234039 4954.54248 337.249329 4950.961426 337.286407 5832.93457 338.269012 9399.841797 347.256805 15511.599609 348.255371 5434.601562 365.279327 51500.003906 366.262268 82342.828125 367.262848 27942.125 382.292358 36630.769531 383.290527 205111.8125 384.297302 46533.226562 385.27182 8096.714355 END IONS BEGIN IONS TITLE=CCMSLIB00016340736 PEPMASS=383.291 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Asparagine-C17:1 (delta mass:250.2301) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC=CC(=O)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C21H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(25)23-18(21(26)27)17-19(22)24/h15-16,18H,2-14,17H2,1H3,(H2,22,24)(H,23,25)(H,26,27) INCHIAUX=CRYRASZWZKFGRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340736 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340736 SCANS=2331 79.054657 3834.613525 81.070183 19039.466797 83.085709 10921.899414 85.101303 2563.866943 87.055405 139585.015625 88.039429 304570.34375 90.055084 4369.476562 93.069878 3948.181885 95.085579 22045.626953 97.06488 2605.313721 97.101349 9929.347656 97.347778 2220.676758 98.023834 3547.075195 99.007477 2613.618164 104.991943 2902.398926 106.380371 2176.044922 107.085487 10998.124023 109.101341 9030.575195 111.116867 3351.928955 116.034241 18648.650391 121.10154 13211.216797 123.116791 2995.619873 124.934296 2582.706055 133.060822 321719.375 135.116791 17357.960938 137.131836 4666.213379 149.132706 6997.899902 163.147888 2887.661621 190.030426 3807.777344 228.841751 2648.245361 233.226608 8802.681641 251.238663 14654.93457 251.262192 2774.694092 278.24765 3993.979248 303.231903 7873.432617 315.190704 34039.527344 320.257996 9274.192383 325.51413 2979.359619 338.269623 24927.546875 366.264679 36268.121094 383.012756 30181.775391 383.052216 4224.972656 389.27301 2774.727783 END IONS BEGIN IONS TITLE=CCMSLIB00016340737 PEPMASS=383.302 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C14:1 (delta mass:208.1826) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C20H38N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27)14-13-16-23-20(21)22/h12,15,17H,2-11,13-14,16H2,1H3,(H,24,25)(H,26,27)(H4,21,22,23) INCHIAUX=LCPDTLZOVNLKHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340737 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340737 SCANS=2332 51.333721 1591.322876 59.445633 1810.481445 60.053143 1592.246094 60.055813 15620.480469 67.054474 1850.154053 69.070045 3777.267822 70.065224 70788.867188 71.049294 3673.964355 72.080765 3635.069336 81.676476 2002.773071 83.085419 2782.337646 95.085396 4300.22998 109.101349 4778.550781 112.086914 53660.390625 113.070702 20945.0625 114.102631 15684.397461 115.0867 67246.835938 116.070648 71091.59375 121.101372 2821.022217 123.116951 2082.803223 130.097473 12327.628906 133.096298 2781.48291 135.116852 3864.782471 137.080734 1982.842896 140.082016 3594.605225 141.065582 2214.092529 142.884796 2384.562012 150.889603 2029.599487 157.108414 13020.34668 158.092468 228157.21875 159.076904 2767.370117 175.118988 154186.765625 180.726364 1961.307861 191.179108 4233.09668 209.189682 8150.873535 226.217178 10287.885742 279.277466 2503.806396 280.263184 13496.415039 305.259674 2607.566162 320.268494 2835.339355 323.269196 24906.693359 324.252625 94538.96875 325.2547 3270.487305 336.891846 2655.483154 339.311127 2697.24707 354.766815 2629.954834 365.292358 14101.881836 366.27475 116782.359375 367.2789 10672.726562 383.301422 455268.5625 384.304352 30344.572266 END IONS BEGIN IONS TITLE=CCMSLIB00016340738 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Ornithine-C17:1 (delta mass:250.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC=CC(=O)N[C@@H](CCCN)C(=O)O INCHI=InChI=1S/C22H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(25)24-20(22(26)27)17-16-19-23/h15,18,20H,2-14,16-17,19,23H2,1H3,(H,24,25)(H,26,27)/t20-/m0/s1 INCHIAUX=OFYSITHZPLDUCS-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340738 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340738 SCANS=2333 51.294712 455.725616 51.755684 464.697113 52.886375 523.533875 54.403393 585.353882 55.054691 6838.246582 57.070225 4653.97168 57.165195 517.655334 58.065739 2857.797363 58.403378 523.033447 67.05471 8850.801758 69.070473 14099.042969 70.065475 542868.25 71.049095 5509.739746 71.085632 3095.39624 74.024124 1394.072388 74.096672 814.496521 79.054291 5066.724609 81.070213 16780.9375 83.085686 10472.257812 84.081009 12474.254883 85.065125 1400.838257 85.100853 648.826172 87.091301 3384.246094 88.075562 1598.690308 93.069702 8111.347168 95.085373 16584.039062 97.064659 952.541016 97.076355 9947.496094 97.100952 4311.77002 98.060219 8082.017578 99.043724 3365.280273 99.081131 1017.429749 101.023285 975.581604 102.091072 6549.312012 103.512787 692.787109 107.085144 6637.913574 109.100662 6308.608887 110.095467 777.348511 111.116058 1108.196899 115.086884 378308.71875 116.070999 128896.859375 116.107788 708.341797 119.08564 5928.524902 121.101624 7575.916992 123.042198 749.000427 123.117378 10944.202148 124.112053 991.653564 130.087601 736.99054 133.064926 5771.568359 133.096985 33639.164062 135.116852 5704.263672 137.095718 860.679932 140.143616 1081.497437 142.539185 661.231812 143.094467 3518.374268 145.049637 3326.761719 149.132309 1514.671021 159.065628 1441.893433 182.820007 625.365051 184.133026 1024.608765 202.108856 4781.308105 208.207306 5343.383301 216.122543 2735.977295 250.155609 1078.168457 311.296997 3156.919434 312.242096 1607.841675 319.310333 1179.116455 320.291748 16128.210938 347.307648 13079.40625 365.317108 23295.298828 366.299225 20964.109375 368.349579 1008.292175 383.272369 3952.041504 383.328888 89269.625 383.37915 1447.875366 END IONS BEGIN IONS TITLE=CCMSLIB00016340739 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C16:1 (delta mass:236.2143) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C22H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21(25)24-20(22(26)27)17-15-16-19-23/h14,18,20H,2-13,15-17,19,23H2,1H3,(H,24,25)(H,26,27) INCHIAUX=MDJWTFRXTVGXBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340739 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340739 SCANS=2334 55.054718 57373.351562 56.049843 27356.509766 57.070374 33914.078125 67.054626 87930.40625 69.070267 141383.234375 71.085976 25985.476562 79.054428 16256.00293 81.070007 118453.101562 83.085625 66102.585938 84.08094 4859198.5 85.029266 11258.558594 85.064857 40249.066406 85.08429 20963.699219 90.177086 10593.496094 93.069931 44335.953125 95.08567 111196.421875 97.101303 62787.328125 101.10746 129504.640625 102.091232 32821.339844 107.08577 30102.824219 109.101265 42046.902344 111.091965 24040.501953 111.117203 20289.845703 112.075645 86086.054688 121.101219 68642.484375 123.116615 20100.978516 129.102295 3568773.75 130.086349 2215131.75 135.116928 45695.632812 137.132584 18536.759766 141.337204 12303.169922 147.112854 1415671.625 148.003769 21351.625 149.132828 19180.050781 166.159256 12784.220703 187.774551 12127.135742 189.467148 11873.886719 219.211426 12629.640625 237.220673 18792.390625 285.445953 11821.27832 297.46463 21649.751953 320.295532 89207.65625 347.305725 114059.46875 365.209717 22372.060547 365.316406 153650.234375 366.29895 89198.648438 383.222046 251521.125 383.327118 2532653.75 384.330872 33654.125 390.595764 13206.008789 END IONS BEGIN IONS TITLE=CCMSLIB00016340740 PEPMASS=384.274 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C16:1 (delta mass:236.2134) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C21H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(26)27)16-17-20(24)25/h14-15,18H,2-13,16-17H2,1H3,(H,22,23)(H,24,25)(H,26,27) INCHIAUX=CLCRHBUWWVAYJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340740 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340740 SCANS=2335 76.162842 112871.140625 79.054718 1924237.125 80.058022 101086.929688 81.070435 7592485.0 82.073738 537273.75 83.086067 6210717.0 84.044907 69213056.0 84.089043 405985.1875 85.028893 1002755.125 85.048187 3404169.0 85.065308 431249.78125 85.101707 385825.5 86.060669 113327.625 91.585327 105545.125 93.070282 3090522.25 94.073753 191407.5625 95.085945 6293895.5 96.089409 388236.53125 97.065277 826092.625 97.10154 4175811.0 98.104675 417843.875 99.080856 475215.875 102.055298 48954256.0 102.87574 90923.78125 103.052193 238069.8125 103.058502 2119007.5 104.058861 116238.828125 107.085831 2365589.0 108.089645 134773.734375 109.094597 162122.46875 109.10141 2860377.75 109.108353 195299.78125 110.105011 166960.015625 111.080772 996091.5625 111.117119 1382787.625 113.096367 169993.90625 115.111519 122009.554688 115.138344 200157.9375 116.071022 114669.132812 121.101303 8584547.0 122.104698 803105.25 123.116852 2694764.75 124.120461 183422.0625 125.096275 551255.6875 125.132103 115023.570312 127.111824 235030.890625 130.049896 138367312.0 131.034668 817242.6875 131.053436 7858833.0 132.054474 515565.8125 135.11676 7168627.0 136.119843 764753.5 137.132385 1869865.5 138.135666 100307.695312 139.11171 716562.0625 141.127914 168570.3125 145.099808 108205.757812 148.060303 148125168.0 149.064011 9501136.0 149.132248 2308335.25 150.064362 765492.75 150.136353 151075.21875 151.148239 209122.453125 153.12793 219856.078125 163.148102 691468.5625 164.151947 143219.453125 170.091553 131778.359375 177.163605 219585.203125 177.572037 92852.0625 219.21051 3327891.0 220.213547 751282.3125 237.221024 6322332.0 238.224365 1291929.25 243.839066 96020.78125 270.589355 97336.21875 320.25705 116502.40625 338.269714 792792.25 339.271881 166866.859375 366.264252 777810.9375 384.273743 3777660.25 384.323486 121928.242188 385.276215 1033975.625 END IONS BEGIN IONS TITLE=CCMSLIB00016340741 PEPMASS=384.285 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Citrulline-C14:1 (delta mass:208.1819) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C20H37N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(24)23-17(19(25)26)14-13-16-22-20(21)27/h12,15,17H,2-11,13-14,16H2,1H3,(H,23,24)(H,25,26)(H3,21,22,27)/t17-/m0/s1 INCHIAUX=BFVJDLCRKIHHGD-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340741 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340741 SCANS=2336 75.687546 2647.796875 79.054779 81101.835938 80.058121 4637.792969 81.070442 230307.0 82.073685 16329.544922 83.049461 10562.926758 83.08609 152384.3125 84.044876 3780.762207 84.089455 6590.463379 85.065407 27663.392578 85.101662 27587.091797 86.060547 28251.296875 86.096725 3644.464844 87.080933 18521.554688 87.092018 6310.545898 88.076317 4549.776855 91.054649 19980.611328 93.07032 173665.90625 94.073586 14581.208008 95.049637 13984.977539 95.085953 332849.0 96.044724 11490.905273 96.08918 35255.707031 97.028679 4025.095215 97.065208 92584.234375 97.076096 26824.138672 97.101616 104573.140625 98.060478 12494.454102 98.068398 4027.729492 98.105049 5441.451172 99.044586 16768.375 99.080841 32996.203125 101.060257 4737.385742 101.09655 6720.244629 105.070107 13266.326172 107.049377 2995.602783 107.085838 215433.96875 108.089478 23648.947266 109.065231 6975.030273 109.101479 439028.78125 110.104767 45004.691406 111.080643 127547.859375 111.117058 68106.3125 112.076591 3865.465088 112.086411 15359.105469 112.119705 2946.179199 113.07119 1116375.0 113.096382 31178.066406 114.055199 343982.28125 114.074402 85124.234375 115.058502 15823.837891 115.086792 644430.4375 116.070763 96452.1875 116.083069 3905.995117 116.090286 38049.382812 119.085678 6388.038574 121.101334 677306.8125 122.104774 73651.914062 123.081123 10815.25 123.116989 118796.664062 124.120506 12141.108398 125.09613 82597.109375 125.132622 13387.414062 126.09996 3844.25415 127.074333 3490.612793 127.111404 21440.025391 130.04985 3971.915039 130.097916 13334.240234 131.081558 6497.508301 133.101151 6650.901855 135.080612 12121.474609 135.116806 472437.53125 136.1203 58667.953125 137.059174 3145.191406 137.095581 6081.803223 137.132797 6720.958008 138.12793 3593.857666 139.112396 24761.998047 140.115311 3950.841309 141.065765 41435.121094 142.050095 14238.777344 145.101089 4588.395996 147.117096 6393.416992 149.096085 5799.272949 149.132355 119556.070312 150.135773 15701.34375 151.112015 6192.462891 152.142822 3709.800049 153.091644 6686.671387 153.127121 3409.451416 155.106598 3997.092041 157.084869 2967.968994 158.092499 67947.226562 159.076355 3415159.0 159.316803 3278.699707 160.08017 256579.234375 161.081329 22902.060547 161.095032 2876.713623 163.111786 4200.40332 163.147934 12283.400391 165.127579 3561.633301 167.105423 3212.29834 169.12262 3668.755615 171.101166 4798.812012 175.119354 26882.966797 176.102936 48239.367188 177.105911 3408.65625 179.106964 3935.803223 189.111664 24437.886719 191.179306 535519.1875 192.182556 99236.328125 195.100662 3733.015381 208.206039 47747.402344 209.189926 206978.265625 209.206924 8655.554688 210.193649 36396.800781 223.185959 3815.541748 226.216537 30973.955078 227.127869 21256.832031 227.220123 3734.21167 235.127899 3494.189941 239.690018 2948.834717 280.263367 21148.353516 280.63623 2685.812988 281.265137 11912.666016 305.258392 20393.505859 321.252502 28318.974609 322.235901 4858.930664 323.268799 65188.390625 324.273651 3763.491455 326.269714 16475.40625 349.247681 38946.152344 350.251038 4650.588867 350.304504 5783.214844 366.274048 5104.908203 367.25885 1633038.625 368.261627 472972.375 369.263855 49212.976562 384.288605 5436.707031 385.222504 31621.826172 385.316772 187692.625 386.226654 5929.14209 386.321259 27489.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016340742 PEPMASS=384.31 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C18:1 (delta mass:264.2446) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C22H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h17-19,21,24H,3-16H2,1-2H3,(H,23,25)(H,26,27)/t19-,21+/m1/s1 INCHIAUX=UCALEDSZVOCBAY-CTNGQTDRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340742 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340742 SCANS=2337 55.054638 111187.601562 55.455372 3640.826172 56.049881 1025364.25 57.053196 6719.17041 57.070259 96678.289062 67.05088 10758.999023 67.054497 285873.875 69.070122 325045.71875 71.049316 18413.050781 71.085716 77953.257812 74.023834 220017.40625 74.027847 8799.954102 74.060204 5026011.5 74.096428 5965.892578 74.658432 4056.027588 75.063454 67797.726562 76.404884 4263.32373 79.054359 96817.976562 79.520859 4868.206055 81.069931 445789.53125 82.073296 7309.449219 83.049088 7328.832031 83.085548 282012.78125 84.044395 151046.671875 84.088814 5978.855957 85.028435 32583.175781 85.064789 24792.996094 85.101082 30111.291016 87.044388 15706.688477 89.059944 5568.685059 91.054268 10128.838867 93.069801 208055.609375 95.085396 603445.125 97.064697 30919.75 97.101082 199613.578125 98.104401 4888.148926 98.974915 4769.912598 99.080482 11412.404297 102.05484 4730408.0 103.05806 85969.570312 105.070084 8008.399902 107.07811 8961.588867 107.085304 167610.578125 109.101089 368769.09375 110.104347 8720.240234 111.080093 33515.121094 111.116699 100548.335938 113.09623 19716.720703 116.985359 6086.293457 120.065369 13254192.0 121.068886 222056.6875 121.100983 344112.46875 122.103912 5749.782227 123.11673 178139.953125 124.119728 8988.452148 125.095627 17862.820312 125.132011 10091.248047 127.112328 7982.835449 133.085037 4889.517578 133.100922 9306.331055 135.116547 327559.875 136.120895 5973.098145 137.132706 37148.769531 139.111496 16263.144531 141.127396 5874.821777 143.302734 6229.801758 147.116425 9831.560547 149.132339 268131.625 150.135712 5571.484863 151.147324 41989.53125 153.126556 9797.547852 159.117233 4462.983887 161.132233 19040.554688 163.147842 77898.367188 165.163681 21825.330078 177.163544 24921.076172 191.178986 8517.631836 205.194855 111749.007812 227.20105 11056.880859 227.332169 9120.797852 245.225037 8513.893555 247.241348 90953.8125 265.21994 7880.342285 265.251923 217697.0625 266.255127 20223.216797 320.293945 26931.917969 338.305145 22287.960938 348.289093 26321.964844 366.299927 322318.4375 367.296783 27601.167969 383.231232 6948.462891 384.310577 457623.46875 385.177979 48177.253906 385.263184 6490.032227 385.314758 48568.105469 END IONS BEGIN IONS TITLE=CCMSLIB00016340743 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C18:1 (delta mass:264.2455) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C22H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h17-19,21,24H,3-16H2,1-2H3,(H,23,25)(H,26,27)/t19-,21+/m1/s1 INCHIAUX=UCALEDSZVOCBAY-CTNGQTDRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340743 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340743 SCANS=2338 54.347363 916.539795 56.922256 863.247498 60.044796 15449.380859 60.046978 852.551086 61.8335 983.901306 69.549194 918.076599 73.388733 1082.425781 79.535469 1095.781616 81.070168 1770.310547 90.006927 1220.227173 90.123764 1064.353149 95.085495 1433.688721 96.402031 1141.047974 102.055145 21540.933594 105.640289 1072.552246 108.660332 1325.066284 120.06562 66218.617188 131.000153 1935.235962 140.984695 2806.866943 143.000809 2161.495361 155.000351 4747.239746 157.015335 1526.407593 167.000717 1566.490601 170.993698 1180.373657 174.990021 2105.481201 183.031281 2046.255737 186.989807 1672.278198 189.006027 9323.363281 191.000214 1898.428101 191.036774 1444.591431 201.004898 1522.89917 209.011032 1480.294067 211.027145 2648.291016 223.027588 1805.599243 258.788391 1197.232178 274.27417 1167.953003 296.293304 1882.511108 366.300201 2417.596436 384.33078 1301.131348 384.39621 4820.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016340744 PEPMASS=384.326 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C18:2 (delta mass:262.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C26H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)27-24-23-25-20-17-16-18-21-25/h14-22H,2-13,23-24H2,1H3,(H,27,28) INCHIAUX=SDARZDMRAOBQHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340744 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340744 SCANS=2339 77.038651 2415.200928 79.054436 29501.126953 81.07003 87927.171875 83.049057 1507.21228 83.085655 61152.199219 85.06498 5968.297363 85.101326 6691.41748 86.096497 24681.302734 91.054039 12088.954102 92.125793 1396.182251 93.06987 21470.900391 95.048683 1514.317749 95.085556 99747.140625 97.064865 13348.575195 97.101219 53316.246094 99.080284 2629.587402 100.075775 1482.57605 103.054298 14358.630859 104.822052 1316.885986 105.069908 1270289.875 107.085518 21996.232422 109.093613 1903.580566 109.101196 57304.773438 111.080505 6934.757324 111.116768 17058.328125 114.091408 2478.538086 119.085732 19386.455078 120.08078 45812.863281 121.101112 21668.009766 122.096413 1088863.125 123.080559 2829.681152 123.116638 30862.681641 125.096214 3068.920898 125.132401 2001.881714 130.065308 5493.828125 132.101898 15027.779297 133.101212 24398.90625 135.116684 18595.955078 137.09613 5511.064453 137.132187 10864.091797 141.127045 2007.8125 146.096268 1705.37793 147.116608 18937.367188 148.075592 71804.820312 149.132568 16258.68457 151.11174 2387.225342 151.148102 8635.405273 161.132599 15208.320312 163.148117 9865.319336 165.163818 8977.943359 175.147675 9588.311523 176.106689 2479.084473 177.162994 2371.964844 179.144455 1508.059326 179.180283 10276.673828 189.163742 6186.24707 190.122818 33438.785156 203.180786 2766.139648 204.138229 42193.371094 218.154022 40167.820312 219.210037 1798.164795 221.226349 2577.578613 230.153732 5890.39209 232.169403 33564.234375 244.169449 8688.411133 245.22641 31608.136719 246.185059 27119.166016 258.185181 11074.826172 259.031036 1575.902344 260.200623 17704.927734 263.236786 17720.416016 272.200409 8232.128906 274.215363 13030.292969 286.216461 8877.995117 288.231995 17157.53125 300.232269 8076.104004 302.24646 16324.99707 303.303955 2140.9104 314.245972 8411.038086 316.263428 9791.508789 321.31546 6674.63623 328.263153 6331.079102 338.341919 20504.515625 342.278503 5430.258789 343.22171 6485.661621 370.99408 1526.166138 384.163391 37665.808594 384.326233 524758.25 END IONS BEGIN IONS TITLE=CCMSLIB00016340745 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C18:0 (delta mass:266.2606) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C23H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h20,22H,4-19H2,1-3H3,(H,24,25)(H,26,27) INCHIAUX=SIPMISGYHBUSIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340745 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340745 SCANS=2340 55.054863 16784.667969 56.049988 15908.428711 57.034019 7139.3125 57.067799 2467.275146 57.070423 43911.613281 59.049717 8835.217773 61.837318 1361.366821 62.45298 1291.96228 66.345909 1533.568359 67.054619 28376.708984 69.070297 28726.783203 70.06562 2504.487793 71.049515 8116.369629 71.085884 35733.363281 72.081177 13306.199219 75.483376 1468.220093 77.422195 1407.646851 79.054405 7157.043945 81.070114 72244.90625 82.065445 1705.622192 82.073631 2485.071289 83.04937 6361.238281 83.085747 42201.5625 84.080925 2113.705566 84.089081 2032.873779 85.064949 8932.042969 85.101349 24047.076172 86.096626 5887.066406 87.044197 7799.949219 91.054184 3511.150879 92.052429 1687.132446 93.069984 22183.958984 95.085663 82639.671875 96.088936 2954.129639 97.064804 21818.228516 97.101265 38040.859375 99.080635 9555.220703 99.117004 1475.930542 100.075775 1785587.875 101.059769 73227.367188 101.073296 3269.319824 101.079041 33825.386719 102.063385 1580.598022 105.06987 10978.057617 107.085754 25954.78125 109.064972 8040.164551 109.101295 58559.195312 110.10466 3046.704346 111.080414 10867.588867 111.116867 16424.089844 113.0961 3700.91748 118.086311 156110.0 119.085892 9344.723633 121.064125 1613.558594 121.101257 57491.007812 122.104683 2507.095459 123.080048 2008.88562 123.116982 30753.927734 125.096497 6510.803711 125.132942 2544.30957 127.075584 1781.989014 127.112045 5736.720215 128.107193 2245.950439 131.085739 3113.066895 133.101471 18392.404297 135.116837 53706.738281 136.120361 2957.300781 137.095688 2167.399902 137.132263 13032.6875 139.075867 1605.349121 139.111847 3612.30542 141.127075 3429.616455 145.10141 8248.005859 145.134125 2569.161865 147.117065 19147.804688 149.096191 2103.667725 149.132645 20266.410156 151.112305 2876.356934 151.148254 10602.34375 152.963989 1598.133179 157.101593 2974.889648 159.117371 5774.595215 161.082733 2036.389648 161.132462 16516.632812 162.13623 3493.367676 163.147736 10685.367188 165.163712 2136.75708 167.142288 1823.224609 169.158569 1837.414917 173.132385 6793.688477 175.148193 13419.431641 177.164108 6446.712891 179.144058 1580.75061 179.179916 2655.941895 187.14917 1649.283447 189.16394 3632.21582 191.144241 1414.180298 191.179886 7058.633301 201.164185 2561.946533 203.17955 3223.500488 205.195435 1856.912598 211.204681 1754.738525 215.179169 2232.748291 216.908432 1491.777832 217.196106 2818.74585 219.210831 1706.744629 231.212402 1657.561768 233.227692 1631.371704 243.211807 3085.409912 247.24205 9357.197266 257.22702 1630.160156 261.258942 1558.276245 267.265411 1893.29126 301.289154 1585.91626 303.304413 7310.677734 308.384033 1816.728149 313.288269 7909.873047 321.315704 7649.518555 331.299591 40364.136719 331.337494 2436.924805 332.302277 3090.621826 338.342743 11124.558594 347.294403 1811.962402 348.296143 1819.98999 349.31076 190375.203125 350.31369 21629.763672 366.299408 6386.552734 366.375153 5685.975586 367.322266 53330.050781 368.325745 2224.100586 383.28537 28288.845703 383.333557 5109.859863 383.36911 11220.345703 384.289459 21226.958984 384.338776 40615.246094 385.256836 15037.342773 385.31131 21061.763672 385.356995 2099.654053 END IONS BEGIN IONS TITLE=CCMSLIB00016340746 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C20:0 (delta mass:294.2921) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C23H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24-21(2)23(26)27/h21H,3-20H2,1-2H3,(H,24,25)(H,26,27)/t21-/m0/s1 INCHIAUX=OBTLFYHFGABRGX-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340746 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340746 SCANS=2341 79.054337 12096.939453 81.069984 356554.6875 83.085594 218699.8125 85.064774 18570.394531 85.101219 353655.53125 88.112137 2904.213135 90.054924 9970571.0 92.052452 4776.355469 93.069824 9984.702148 95.085442 549979.5 97.101105 217372.390625 99.080269 7040.855469 99.116959 12515.738281 100.075592 9029.109375 100.261818 3204.71875 107.086082 3574.301758 109.101128 286312.46875 111.044037 7886.29541 111.11673 103617.242188 113.13279 6285.304199 121.10083 3970.949951 123.116737 140250.421875 125.132477 41605.019531 128.070908 12159.322266 129.054077 3153.810791 131.081406 4403.727539 137.132446 62779.253906 139.14859 8460.563477 142.086121 3940.181641 151.147873 17446.810547 151.224152 2898.385986 165.164383 9226.275391 179.179611 6744.556641 193.196243 4393.949707 207.211929 4831.913574 221.227036 3808.029541 235.243225 3871.910889 258.383301 2990.709717 277.289154 20405.363281 295.299438 40373.488281 295.329376 2735.147705 338.342468 12966.322266 366.336029 23436.271484 384.252258 4370.674805 384.344727 101551.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016340747 PEPMASS=384.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C17:0 (delta mass:252.2457) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C23H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)24-21(23(26)27)19-20(2)3/h20-21H,4-19H2,1-3H3,(H,24,25)(H,26,27) INCHIAUX=DZTYHLWCEGJHNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340747 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340747 SCANS=2342 55.018425 2759.564453 55.052086 4002.185303 55.054783 120111.601562 56.058167 12210.319336 56.703167 1834.2677 57.034122 9200.875977 57.070435 161410.0 58.06575 7635.554199 58.073795 2013.728027 59.049747 8649.385742 60.044827 2161.383545 62.060501 15986.341797 67.054665 69049.726562 68.058044 1752.871948 69.033745 3006.523926 69.070251 217074.09375 70.065582 7916.916504 70.073677 4266.316406 71.049469 11461.032227 71.085915 129896.523438 72.044807 9284.556641 72.081161 36574.707031 72.089119 2119.856934 74.096695 2454.476074 78.139359 1662.503174 79.054649 21579.203125 81.070099 175033.203125 82.073586 2845.422363 83.049339 8040.87207 83.085724 360681.125 84.081047 3918.499268 84.089027 49027.078125 85.064926 15726.663086 85.101318 83864.617188 86.06031 33020.914062 86.096588 1005798.0 87.044151 10975.060547 87.09481 2109.612061 87.099617 19131.445312 90.091537 20445.517578 91.054306 2759.397461 92.052635 9078.517578 93.070038 59743.789062 95.085587 215617.6875 96.089073 10038.78418 97.064941 59516.398438 97.101273 272058.28125 98.104546 9083.029297 99.080429 16011.954102 99.091896 2589.496094 99.117073 3718.208496 100.075722 85927.101562 100.082214 3307.513428 100.112099 82174.195312 101.079094 2643.588135 101.09671 2586.86499 101.109177 2657.155029 101.115356 25352.810547 105.069984 13872.261719 107.085579 66321.53125 108.088966 3448.887939 109.065483 1933.226685 109.10125 140622.25 110.104362 7702.371094 111.080528 61665.269531 111.088135 2117.715332 111.116905 135610.859375 112.083603 2419.872314 112.120323 3511.94873 113.096107 7413.053711 114.091438 81356.03125 116.070641 11824.808594 118.122681 498539.0625 119.085838 12902.553711 119.126175 193347.578125 120.128967 14276.104492 121.101189 120437.835938 122.096489 2128.477295 122.10463 3880.513672 123.080475 2632.385742 123.116798 77503.640625 123.125259 3209.31665 124.120766 2896.941406 125.096138 45963.179688 125.132469 48285.929688 126.099022 2529.269043 127.111626 3416.75293 128.10701 49734.613281 129.09111 3466.861328 131.085312 7704.363281 132.10199 705328.3125 133.104309 14712.597656 135.116882 129980.601562 136.120316 8442.885742 137.132477 36711.007812 139.111801 35019.136719 139.14801 13952.928711 142.122864 32277.507812 145.100967 7327.938477 146.118164 2326.419434 147.116791 9851.669922 149.097 2004.652588 149.13266 97287.765625 150.135971 3799.006592 151.111908 2441.765869 151.148621 19945.542969 153.127747 28651.787109 153.163467 3681.820068 156.138229 24701.302734 157.101639 3195.75708 159.117203 10291.383789 161.132767 9763.129883 163.148285 55929.597656 164.152176 3079.728027 165.164154 12750.400391 167.143356 18226.03125 167.180161 2370.684814 170.154175 21405.707031 171.117661 2703.139648 173.132263 2574.083252 175.148376 3496.38501 177.163681 35544.28125 179.105835 2009.933716 179.179688 10006.556641 181.158661 12463.048828 183.174286 2261.788086 184.17009 16673.669922 185.133194 2186.936279 186.570724 1930.258423 187.148758 7412.240723 189.163895 2813.795166 191.179276 18138.886719 193.195999 10115.499023 195.174133 13019.035156 198.185287 14554.777344 201.163284 3551.122559 203.180206 2322.96875 205.160065 2552.993652 205.195389 15837.946289 207.210587 3993.83667 209.189499 9730.166016 211.207016 1953.903931 212.200836 21299.779297 213.164383 3093.664062 215.178802 3074.707275 219.210892 12121.732422 221.22641 9519.913086 223.205215 4368.976562 226.216629 21258.363281 231.17514 3173.464355 233.226959 13696.194336 235.240326 1839.4104 237.221298 3525.947021 240.232086 20424.125 240.270096 2601.896729 245.188766 1862.983887 247.241699 14603.139648 251.237503 8738.087891 254.248062 15496.889648 261.257385 4258.120605 265.252045 3988.868164 268.263641 12423.125977 272.206543 2441.063965 274.218658 1955.813599 282.27887 111285.359375 283.281921 7780.456543 296.293732 13126.203125 296.328857 3798.943604 300.289673 17131.076172 303.304169 153446.84375 304.307739 13346.219727 320.333832 2157.374512 321.315247 207696.578125 322.317657 15569.158203 323.293304 2527.439453 331.302368 3563.584717 338.341644 694671.0 339.345612 68843.5 349.310394 16859.523438 350.597107 2184.974121 365.321655 3645.338135 365.361664 3766.817139 366.33551 16448.238281 367.264526 2574.455322 367.3349 9213.063477 383.237946 3918.726807 383.329071 18765.597656 383.372437 98297.382812 384.24408 7542.385254 384.289276 3335.1521 384.329926 86624.289062 384.37915 18869.728516 385.256653 36941.546875 385.341858 3759.352051 392.241455 1924.716797 END IONS BEGIN IONS TITLE=CCMSLIB00016340748 PEPMASS=384.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C20:0 (delta mass:294.2927) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C23H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24-21(2)23(26)27/h21H,3-20H2,1-2H3,(H,24,25)(H,26,27)/t21-/m0/s1 INCHIAUX=OBTLFYHFGABRGX-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340748 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340748 SCANS=2343 54.007477 1978.101562 55.983318 2097.570312 57.070507 10856.525391 71.085945 9885.253906 72.044769 16873.683594 79.198112 2104.51416 83.085899 5608.689941 85.101006 2253.911621 90.049477 5132.277832 90.05513 111161.109375 91.887787 6817.580566 95.085663 9562.314453 101.713448 2637.975098 102.527084 2188.6875 109.101303 10291.647461 153.699127 2429.512695 170.7211 2358.203613 183.174545 13949.290039 192.509171 2586.813721 212.201202 8359.96875 253.149628 2484.956543 254.21196 73472.539062 254.232895 1764.560303 272.222687 38683.511719 338.340271 2883.830322 384.349213 5049.429199 END IONS BEGIN IONS TITLE=CCMSLIB00016340749 PEPMASS=384.394 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C16:0 (delta mass:238.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN INCHI=InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) INCHIAUX=XZMNGCMXOQKIKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340749 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340749 SCANS=2344 53.002651 45469.152344 55.054539 377429.375 56.049889 22112.392578 57.070175 2628991.25 58.065411 3174825.75 65.230476 20510.630859 67.054359 514414.09375 69.069962 455363.59375 69.661682 18283.705078 70.065208 405557.96875 71.081673 46908.394531 71.085579 1513280.5 72.080818 11644977.0 75.091698 245399.40625 81.069855 722574.3125 82.065369 23194.259766 83.085541 466200.09375 84.080765 5769910.5 85.064789 23818.916016 85.101128 883547.5 88.075493 44535.425781 91.939774 20784.978516 93.069595 26977.662109 95.085533 995020.875 97.101341 269703.4375 98.096504 42999.992188 99.116905 27379.767578 101.107414 28084.046875 102.091583 24484.708984 109.101189 457608.71875 110.096504 29865.027344 111.117012 39394.449219 112.112022 7014283.0 123.116722 246212.9375 125.132362 33850.0625 129.138611 783530.875 130.122818 120044.242188 136.072433 18125.189453 137.132584 95777.648438 138.987122 21030.585938 142.122299 34700.050781 146.1651 120770.023438 153.427872 21353.933594 177.011688 439922.6875 203.027466 1220658.0 204.029846 26184.511719 208.581604 23485.912109 215.669693 20408.376953 219.510315 18570.439453 231.947845 21237.380859 239.23703 277304.90625 256.263336 315075.4375 256.944061 91444.0625 295.310883 133815.78125 296.294617 8397070.0 298.935944 155588.59375 310.310333 5511213.5 313.321381 729165.9375 316.946472 129420.875 326.943115 29411.324219 327.336395 250669.75 339.337402 102639.703125 339.961945 33856.027344 342.9263 388584.21875 348.615417 21972.130859 360.936432 104205.164062 366.382935 122701.75 367.368103 6801508.5 383.951202 109468.9375 384.394531 32468922.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340750 PEPMASS=385.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C16:0 (delta mass:238.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C21H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-18(21(26)27)16-17-19(22)24/h18H,2-17H2,1H3,(H2,22,24)(H,23,25)(H,26,27) INCHIAUX=KCXYSRAVPMMHKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340750 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340750 SCANS=2345 74.253326 0.0 74.253929 0.0 74.254539 0.0 79.049408 0.0 79.050079 0.0 79.050743 0.0 79.054741 8128.178711 79.058121 0.0 79.058784 0.0 79.059448 0.0 81.063805 0.0 81.064499 0.0 81.065193 0.0 81.070038 73120.59375 81.074814 0.0 81.0755 0.0 81.076195 0.0 82.06781 0.0 82.068512 0.0 82.069221 0.0 82.073448 9535.033203 82.076973 0.0 82.077682 0.0 82.078384 0.0 82.369759 0.0 82.370468 0.0 82.371178 0.0 82.374016 2005.367188 82.376846 0.0 82.377556 0.0 82.378265 0.0 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53696.992188 239.259735 0.0 239.263245 0.0 239.266754 0.0 240.213898 0.0 240.217422 0.0 240.220963 0.0 240.238617 10028.448242 240.25621 0.0 240.259735 0.0 240.263275 0.0 243.18634 0.0 243.189941 0.0 243.193527 0.0 243.211517 2761.220215 243.225906 0.0 243.229507 0.0 243.233109 0.0 244.185822 0.0 244.189438 0.0 244.193069 0.0 244.214783 7869.266113 244.233292 0.0 244.236908 0.0 244.240524 0.0 256.21701 0.0 256.220886 0.0 256.224792 0.0 256.263702 176836.96875 256.286621 3005.702637 256.303497 0.0 256.307404 0.0 256.311279 0.0 257.07196 0.0 257.075867 0.0 257.079773 0.0 257.103241 21633.658203 257.122101 0.0 257.126007 0.0 257.129913 0.0 257.235535 0.0 257.239471 0.0 257.243378 0.0 257.266846 31005.623047 257.289642 0.0 257.293579 0.0 257.297485 0.0 259.179016 0.0 259.182953 0.0 259.18692 0.0 259.202759 2688.927002 259.218567 0.0 259.222534 0.0 259.226471 0.0 272.114929 0.0 272.119171 0.0 272.123444 0.0 272.148987 9786.819336 272.170288 0.0 272.17453 0.0 272.178802 0.0 273.126831 0.0 273.131104 0.0 273.135376 0.0 273.152527 2519.806641 273.169647 0.0 273.17392 0.0 273.178192 0.0 274.230499 0.0 274.234802 0.0 274.239136 0.0 274.260651 4106.149902 274.282715 0.0 274.287018 0.0 274.291321 0.0 277.183746 0.0 277.188141 0.0 277.192505 0.0 277.214386 16308.25293 277.240082 0.0 277.244446 0.0 277.24884 0.0 280.228363 0.0 280.232788 0.0 280.237244 0.0 280.241699 0.0 280.263947 13466.800781 280.286194 0.0 280.290649 0.0 280.295105 0.0 281.236664 0.0 281.24115 0.0 281.245605 0.0 281.267975 4873.892578 281.290253 0.0 281.294739 0.0 281.299194 0.0 295.192078 0.0 295.196869 0.0 295.201691 0.0 295.225739 3762.111328 295.244995 0.0 295.249817 0.0 295.254608 0.0 298.236542 0.0 298.241425 0.0 298.246307 0.0 298.270752 12314.75 298.300079 0.0 298.304962 0.0 298.309845 0.0 299.24057 0.0 299.245483 0.0 299.250397 0.0 299.274933 4676.058105 299.299469 0.0 299.304382 0.0 299.309296 0.0 309.204529 0.0 309.209686 0.0 309.214844 0.0 309.240631 4343.361816 309.261719 0.0 309.266876 0.0 309.272034 0.0 320.261383 0.0 320.266815 0.0 320.272247 0.0 320.294006 3145.563232 320.315735 0.0 320.321198 0.0 320.32663 0.0 322.238464 0.0 322.243927 0.0 322.24942 0.0 322.271362 3535.968506 322.299316 0.0 322.30481 0.0 322.310272 0.0 339.263214 0.0 339.269135 0.0 339.275055 0.0 339.298767 2943.773926 339.323761 0.0 339.329681 0.0 339.335602 0.0 345.154755 0.0 345.160858 0.0 345.166931 0.0 345.20343 21332.953125 345.236115 0.0 345.242218 0.0 345.248291 0.0 345.254364 0.0 367.244995 0.0 367.251678 0.0 367.258362 0.0 367.298401 15316.896484 367.321716 0.0 367.3284 0.0 367.335083 0.0 368.224884 0.0 368.231598 0.0 368.238281 0.0 368.27182 14155.084961 368.318573 0.0 368.325287 0.0 368.332001 0.0 384.223511 0.0 384.230652 0.0 384.237793 0.0 384.273529 7364.60498 384.302399 0.0 384.30954 0.0 384.316681 0.0 384.323822 0.0 384.373871 53106.308594 384.407471 0.0 384.414612 0.0 384.421753 0.0 384.428894 0.0 385.245239 0.0 385.252411 0.0 385.259583 0.0 385.309784 35751.808594 385.347565 5181.479492 385.376251 10510.513672 385.404968 0.0 385.41214 0.0 385.419312 0.0 385.426483 0.0 386.181213 0.0 386.188416 0.0 386.195618 0.0 386.224426 2146.718262 386.267609 14456.646484 386.310822 10375.454102 386.346832 0.0 386.354034 0.0 386.361237 0.0 386.988708 0.0 386.995941 0.0 387.003143 0.0 387.046478 9113.943359 387.082611 0.0 387.089813 0.0 387.097046 0.0 387.205444 0.0 387.212646 0.0 387.219879 0.0 387.256042 2987.260254 387.284943 0.0 387.292175 0.0 387.299408 0.0 419.181305 0.0 419.189453 0.0 419.197601 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340751 PEPMASS=385.308 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C16:0 (delta mass:238.2314) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C21H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-18(21(26)27)16-17-19(22)24/h18H,2-17H2,1H3,(H2,22,24)(H,23,25)(H,26,27) INCHIAUX=KCXYSRAVPMMHKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340751 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340751 SCANS=2346 84.045731 105.0 101.072578 103.0 129.06456 170.0 130.050354 1184.0 131.053177 77.0 147.077301 254.0 256.264374 108.0 337.205322 172.0 338.21579 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340752 PEPMASS=385.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C14:0 (delta mass:210.1974) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C20H40N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27)14-13-16-23-20(21)22/h17H,2-16H2,1H3,(H,24,25)(H,26,27)(H4,21,22,23) INCHIAUX=ANKFOZDLPDQNEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340752 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340752 SCANS=2347 51.72765 1790.362549 57.070213 14574.274414 60.055901 48453.257812 66.020721 2418.560303 67.227104 1992.264893 69.070045 5900.353516 70.065231 219639.1875 71.049278 12976.512695 71.085762 17190.964844 72.080841 23248.851562 74.023773 3456.370117 74.193558 2256.825195 78.313492 1895.582397 80.118446 2422.313232 81.069847 12847.0 83.085571 3781.173828 85.101151 12367.169922 88.075699 4694.106445 91.750679 2392.161133 91.834496 2215.766113 95.060272 12435.314453 95.08548 26365.046875 97.076187 14584.782227 97.101006 5069.579102 109.101242 11672.522461 111.116989 3973.244141 112.086876 192414.21875 113.070847 66839.703125 114.054993 4211.167969 114.102638 61672.3125 115.086594 240657.015625 116.070587 248208.71875 123.116722 3892.358887 129.113419 2521.324219 130.097427 44215.78125 133.097473 10265.558594 137.132965 3209.543945 140.081497 5605.658691 141.065903 3602.855469 152.413864 2381.005615 157.108398 31679.757812 158.092377 814675.125 159.076645 21268.466797 159.095764 5509.358887 175.118927 504441.90625 176.122269 8553.344727 211.205673 19974.966797 228.232086 37808.542969 279.276947 2626.893066 280.264893 2970.057129 281.294067 3832.081055 282.278687 31716.566406 297.137756 4594.79541 307.27478 15964.917969 321.172211 16687.058594 322.285919 17932.583984 324.325409 10227.894531 325.284821 93668.53125 326.268341 371337.15625 327.27243 14330.356445 338.172638 3008.403809 339.183502 4869.994141 341.326965 5052.40625 343.295532 5800.87793 350.280273 3700.450684 355.263336 3263.472168 367.306305 41921.214844 368.290344 402783.53125 369.293732 25042.044922 385.316803 1732322.125 386.319855 102187.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016340753 PEPMASS=385.321 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C15:0 (delta mass:224.2141) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C25H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-25(28)26-20-19-22-21-27-24-17-15-14-16-23(22)24/h14-17,21,27H,2-13,18-20H2,1H3,(H,26,28) INCHIAUX=BBQOSPPWYMINSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340753 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340753 SCANS=2348 55.054741 10211.931641 56.731419 1545.133423 57.033947 2072.264404 57.068256 1774.842651 57.070419 32821.988281 59.049782 1794.7146 60.036755 1641.178589 62.624451 1864.587036 67.054604 18177.339844 69.070244 29442.226562 71.049377 2445.147461 71.085884 34076.378906 77.039116 2175.229004 79.054359 4397.071289 81.065605 2663.049561 81.070129 58446.769531 82.073753 1655.455688 83.085716 27510.6875 84.080933 2641.156982 85.064888 3866.462891 85.101433 14345.579102 91.054268 8446.292969 93.07003 18258.394531 95.049507 2172.937988 95.085587 49685.140625 96.088745 2162.564941 97.064705 11881.430664 97.101257 20673.162109 99.043571 2430.390625 99.080551 9646.804688 102.091232 2728.144043 105.069977 3506.151367 107.049179 2401.571045 107.085564 16461.746094 109.064842 3310.323242 109.101135 43415.746094 110.104958 2890.023438 111.080505 9007.047852 111.116714 11058.463867 113.096184 3838.582031 117.069954 14563.898438 118.064835 2967.782715 119.085419 9243.150391 121.06498 2320.546387 121.101204 23403.902344 122.10463 2554.441162 123.08017 8282.15625 123.116982 16283.522461 125.096588 3712.589844 127.075218 2604.88623 127.111938 2361.630615 131.872406 1813.751587 132.080765 13744.061523 133.101929 14442.163086 135.080902 3400.720459 135.117126 21218.371094 137.095703 2261.546631 137.132431 14729.279297 139.11203 2877.849854 143.072922 24489.996094 144.080887 4330757.5 145.084259 145950.09375 145.101395 4118.893555 147.116699 14472.193359 149.132446 12240.461914 151.112961 3074.489258 151.148422 7327.370117 157.101685 2518.628906 159.116302 3006.681641 161.107468 434248.78125 162.111343 14619.93457 163.11113 2056.693359 163.148209 7659.794434 165.127747 3885.652588 172.076035 12004.625977 173.131332 2791.407227 175.111664 2410.725342 175.148239 2471.928711 177.163544 2694.903564 179.143188 2648.570801 181.123459 2002.310791 189.163116 3487.569336 191.179153 7601.989258 200.10675 2192.971436 201.12822 2229.181641 202.481003 1988.818359 215.179489 2565.37085 217.195755 15813.137695 226.253952 2652.993896 233.193085 2158.291748 235.204742 14969.580078 242.247726 54718.941406 243.251083 2789.668457 268.26297 19599.490234 275.236206 3271.415039 305.247101 3809.682617 321.280548 2703.588135 338.342194 2356.332275 341.273376 3687.157715 349.312073 7334.121094 356.294189 2023.281494 367.335724 2353.220215 368.295135 148891.296875 369.297241 16986.771484 384.218414 16765.578125 384.289429 22295.238281 384.33316 2894.179199 385.22049 10123.592773 385.321381 195685.34375 386.270477 3618.290039 386.322052 18125.423828 386.368896 2621.781006 END IONS BEGIN IONS TITLE=CCMSLIB00016340754 PEPMASS=385.343 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C16:0 (delta mass:238.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C22H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21(25)24-20(22(26)27)17-15-16-19-23/h20H,2-19,23H2,1H3,(H,24,25)(H,26,27) INCHIAUX=OLDGKSQBWGEFNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340754 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340754 SCANS=2349 55.054752 27030.804688 56.047638 9731.889648 56.049835 62011.085938 57.070457 173444.53125 58.854233 8345.422852 64.625038 8282.414062 67.054604 88991.5625 69.070328 100704.609375 70.065773 10698.352539 71.085899 126406.75 81.070053 144962.09375 83.085747 88166.078125 84.061638 13119.645508 84.070526 42011.351562 84.080986 7510974.5 84.088943 35676.277344 84.091499 63427.515625 85.064926 31660.019531 85.101456 87384.726562 91.887596 12814.245117 95.085632 202172.859375 97.10128 57493.46875 101.107483 175091.03125 102.091454 39874.265625 109.101486 95970.195312 111.091423 17720.117188 111.116844 22381.230469 112.075874 114663.515625 123.11689 49240.511719 129.06636 10403.273438 129.070251 12153.90918 129.082291 38792.832031 129.086365 28501.740234 129.102341 5969757.5 129.122177 54139.320312 130.086395 3369364.25 130.106369 23772.566406 137.132492 17575.748047 145.081573 13191.348633 147.112961 1999902.875 147.121735 38529.257812 159.589005 14370.647461 165.398849 12185.117188 238.253418 15441.146484 256.263672 47360.65625 266.867889 11129.921875 293.956909 13518.080078 322.311432 117657.867188 349.32193 146986.03125 367.299286 7386.519043 367.33255 276179.21875 368.316437 113836.453125 385.342987 4267952.5 385.446289 34186.277344 END IONS BEGIN IONS TITLE=CCMSLIB00016340755 PEPMASS=386.236 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Taurine-C18:3 (delta mass:260.2138) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C20H35NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h12-17H,2-11,18-19H2,1H3,(H,21,22)(H,23,24,25) INCHIAUX=NDLFRAUWGUSGAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340755 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340755 SCANS=2350 67.054596 95.0 81.069725 270.0 93.070198 241.0 95.084671 435.0 105.070526 129.0 107.085312 375.0 108.010918 214.0 109.101501 496.0 117.071411 82.0 119.084938 138.0 121.100227 292.0 123.115326 192.0 126.021149 3549.0 127.026993 116.0 131.085938 269.0 133.101212 204.0 135.115448 393.0 137.099228 91.0 137.128769 112.0 145.101959 284.0 147.113861 215.0 149.131729 354.0 159.116837 245.0 163.150757 140.0 173.133469 249.0 187.147232 210.0 201.160812 141.0 205.157059 104.0 243.209366 204.0 261.219727 1243.0 262.223633 235.0 386.234009 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340756 PEPMASS=386.272 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C16:1 (delta mass:236.2133) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C21H39NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)22-19(21(24)25)17-18-26-2/h15-16,19H,3-14,17-18H2,1-2H3,(H,22,23)(H,24,25) INCHIAUX=PSVXUWKRQBVVID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340756 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340756 SCANS=2351 82.977715 1306.576538 104.052948 10331.126953 104.158188 1395.028442 119.584816 1404.619873 123.116966 1550.779053 127.344864 1429.310669 130.809235 1415.094116 133.031677 7619.980469 142.375641 1402.422729 150.05864 17837.78125 214.211258 1677.827271 316.431244 1667.2771 321.917908 1944.874023 338.269714 2347.828369 END IONS BEGIN IONS TITLE=CCMSLIB00016340757 PEPMASS=386.272 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C16:1 (delta mass:236.2136) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C21H39NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)22-19(21(24)25)17-18-26-2/h15-16,19H,3-14,17-18H2,1-2H3,(H,22,23)(H,24,25) INCHIAUX=PSVXUWKRQBVVID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340757 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340757 SCANS=2352 55.018517 2316.131836 55.054596 38177.167969 56.049812 290882.90625 57.033791 2087.61377 57.070175 20175.976562 60.702667 1724.464111 61.010918 127655.765625 67.054375 62458.1875 69.069992 48796.222656 70.065201 7258.526855 71.085655 3859.830811 72.080887 3477.959961 74.023575 3291.937988 74.060135 13317.217773 75.026382 1947.08728 76.021355 2226.468018 78.017601 1993.302734 79.054245 31186.28125 81.069939 62842.667969 82.073082 2296.344727 83.085579 32629.115234 84.044197 3309.705322 84.080658 8099.287109 85.028618 6639.591797 85.101212 2210.533203 86.096313 6913.953613 87.008202 1678.727661 87.026482 24703.21875 88.039383 2235.156494 88.397446 1921.59021 90.055077 16674.199219 91.053932 14462.292969 93.069923 32362.970703 95.085526 56174.675781 95.091103 3265.084229 96.089302 2572.115723 97.064888 9718.820312 97.101089 14247.833984 102.055046 57572.492188 103.058891 1919.97937 104.052872 469347.03125 105.070007 10255.871094 107.085655 13458.896484 109.064621 2435.465576 109.101204 14457.044922 111.080589 2093.541992 111.116608 1855.361328 117.069878 3188.164551 119.08548 8041.583008 120.065918 3576.643799 120.080681 8221.631836 121.06855 1898.456177 121.101135 24008.669922 122.027077 3844.599609 123.116562 9269.923828 124.022835 11443.158203 126.021637 4126.225586 130.049576 2417.343506 131.085999 3175.713379 133.031845 254109.109375 133.100967 3355.85791 135.116806 22796.876953 137.008591 12108.507812 137.132553 4015.826172 148.060425 3551.98999 149.132736 9074.943359 150.058395 669851.5 153.003433 53808.761719 154.982864 2412.908936 155.01918 17267.40625 171.01384 60156.371094 178.035187 3970.611084 184.073639 7822.049805 194.029846 12159.851562 219.21051 8681.306641 237.221161 10482.730469 249.133911 10898.350586 251.150162 6337.859375 264.233368 3345.404053 264.270081 2717.987061 267.14389 10206.489258 269.267639 2319.773682 274.163422 2333.570068 290.159027 4327.645996 292.263397 19176.429688 297.261078 7980.776855 338.268799 93348.101562 340.266571 17850.453125 345.26297 8933.933594 363.273254 17493.068359 368.260986 11539.460938 368.339722 4161.804199 386.272278 51277.679688 386.352264 9905.105469 386.400787 4171.94873 END IONS BEGIN IONS TITLE=CCMSLIB00016340758 PEPMASS=386.289 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C16:0 (delta mass:238.2289) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C21H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(26)27)16-17-20(24)25/h18H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27) INCHIAUX=KMAOMYOPEIRFLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340758 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340758 SCANS=2353 76.162727 140756.984375 78.319977 116055.007812 79.054688 268160.4375 81.070412 7230963.5 82.07386 277700.1875 83.081085 226910.46875 83.086021 5805585.5 84.044876 93146664.0 84.089035 300438.0625 85.029037 1162417.875 85.042915 222938.34375 85.048126 3849227.0 85.053131 178453.71875 85.065376 164222.828125 85.101585 7343478.0 86.10482 557011.125 91.053246 115451.609375 95.085876 12299362.0 96.089294 1038049.4375 97.095154 128718.796875 97.101532 3825463.75 98.104942 169633.578125 99.080666 239770.578125 99.117203 233226.828125 102.055252 68858280.0 103.052261 316553.78125 103.05851 3366370.0 109.101364 6900340.5 110.104485 435430.1875 111.11702 830759.875 111.651573 136134.4375 115.138008 207367.953125 123.116806 3233664.0 124.120323 519164.5625 125.132423 530192.1875 130.049835 221021216.0 131.033768 1087488.0 131.053284 13394824.0 132.054474 707963.25 135.116577 143844.671875 137.131897 1588505.5 138.135651 133365.015625 139.147034 136475.765625 148.060211 232067888.0 149.063904 14066030.0 150.06366 935391.9375 151.148117 748364.25 165.163086 502639.21875 170.090179 282395.75 221.226517 642144.1875 239.236618 6177537.0 240.240112 1211940.875 340.283264 260949.46875 368.278381 1016404.625 369.281219 230061.03125 386.244324 157829.03125 386.289337 3270225.25 387.291748 1504905.75 END IONS BEGIN IONS TITLE=CCMSLIB00016340759 PEPMASS=386.301 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Citrulline-C14:0 (delta mass:210.1977) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C20H39N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(24)23-17(19(25)26)14-13-16-22-20(21)27/h17H,2-16H2,1H3,(H,23,24)(H,25,26)(H3,21,22,27)/t17-/m0/s1 INCHIAUX=WYMNQBJECDVGMZ-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340759 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340759 SCANS=2354 79.054886 12107.1875 79.058914 1422.468262 81.070465 102565.109375 82.07383 7280.978027 83.049873 5687.932617 83.086128 48540.410156 83.091103 2144.822754 84.045128 2382.112061 84.081467 6033.964844 84.089348 2057.784668 85.065361 10518.025391 85.101707 92871.828125 86.060577 12071.578125 86.104927 7598.646484 86.62265 1395.080566 87.044991 1593.852295 87.09211 2948.763184 88.11219 1341.09436 91.054512 9938.569336 93.070374 49186.90625 95.049614 8390.25293 95.085953 188412.15625 96.044907 1726.620728 96.089226 15887.632812 97.065331 13500.931641 97.076439 16122.291992 97.082146 1759.019043 97.101585 66307.523438 98.06089 3014.637451 98.105003 7436.010254 99.044571 5757.482422 99.080688 13030.126953 99.116875 1704.261841 105.033867 7116.483398 105.070038 6388.939941 107.049522 3029.241699 107.085922 18167.064453 108.089508 2303.398438 109.065033 7816.578125 109.101471 108764.742188 110.104927 10253.15918 111.080505 15660.461914 111.117058 44623.070312 112.120544 2841.082031 113.071236 595760.8125 114.055222 175383.84375 114.074432 37471.476562 115.059128 10744.075195 115.086838 315442.875 116.070831 36965.363281 116.083588 1916.364746 116.090271 20937.894531 118.05069 1387.963379 119.085815 8629.59668 121.101677 11862.015625 123.080536 6545.089355 123.117027 60110.0625 124.120186 6741.432129 125.059952 3310.057617 125.096245 20877.714844 125.132294 3211.396973 126.091957 2192.634033 127.112267 2566.709229 129.548462 1465.327515 130.097153 3460.79126 131.081192 2164.17334 133.101242 9691.291992 135.080338 3428.736084 135.117004 11431.537109 137.095871 6197.33252 137.132401 26651.050781 138.135849 2200.508301 139.076324 2186.03125 139.111679 2148.601074 141.065674 30425.974609 141.09053 2031.825317 142.049789 12179.006836 143.10704 1722.501709 143.752609 1498.742676 145.102081 4854.077637 147.080276 2160.774902 147.116714 2775.328125 149.059494 7678.148926 149.096161 7070.101074 149.132172 2444.394043 151.111557 3504.28125 151.148712 7368.057617 153.091095 6938.927246 153.126862 2163.168701 154.932495 3406.639404 155.106613 5375.281738 158.09288 5790.104492 159.076385 2011908.375 160.080017 159249.015625 160.093857 3207.340332 161.081146 13564.103516 161.094818 2263.711182 161.132217 6082.55957 163.112106 3001.062256 163.149109 1885.83667 165.090836 1647.143311 165.128601 2506.89917 167.106171 3511.569824 169.123032 2062.230225 172.942703 18174.345703 173.117691 2361.319092 173.132156 3406.102295 175.147873 2305.844482 176.102676 29716.005859 177.091064 2710.911133 181.12233 2907.2229 183.101593 2995.301025 189.112442 6682.901855 189.163452 2518.202637 190.953354 13775.267578 191.106033 1948.834717 193.123245 2730.2771 193.194809 11752.96582 201.165207 2099.670654 210.221436 25926.591797 211.205566 140169.859375 211.222336 5004.68457 212.209076 21395.896484 212.740036 1494.968506 213.14859 5344.317383 226.180618 1488.309448 227.127548 3531.111572 228.23204 58090.070312 229.235672 11297.03418 241.143356 1778.393188 254.247238 44326.546875 255.252426 2244.936279 264.370544 1561.054199 267.232178 2196.465332 268.262848 20046.923828 277.218109 1633.776123 282.278931 101451.703125 283.282471 47641.21875 284.285431 6021.157715 288.161133 2379.165039 307.186432 2042.249634 307.273712 7860.429688 323.119415 5472.839844 323.269867 3458.579102 325.284729 38195.699219 326.289276 5948.443359 341.130768 21078.886719 351.263916 35395.6875 352.266205 7282.226562 353.269501 1825.863281 369.274628 433701.3125 370.277802 133676.046875 371.280579 19196.748047 386.23172 5392.216309 386.304016 2551.874268 387.214844 15401.935547 387.272125 110855.1875 388.212677 2612.691162 388.278168 21971.027344 END IONS BEGIN IONS TITLE=CCMSLIB00016340760 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C18:0 (delta mass:266.261) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C22H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h19,21,24H,3-18H2,1-2H3,(H,23,25)(H,26,27)/t19-,21+/m1/s1 INCHIAUX=QJAXZXKQCLMPNQ-CTNGQTDRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340760 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340760 SCANS=2355 55.054726 10830.125977 56.049946 133883.21875 56.749008 1247.498413 57.070347 70830.34375 57.073181 2448.143555 60.081467 1571.243652 65.115082 2274.997803 67.054558 24397.632812 68.336632 1391.296753 69.070213 20912.052734 71.085793 54906.421875 73.028595 1359.642822 74.023964 29616.962891 74.060287 721825.9375 75.06356 11852.077148 79.054497 1786.001221 81.070038 43120.96875 83.085678 23912.673828 84.044296 14591.935547 84.959068 1316.590332 84.986931 1848.91748 85.028488 8364.581055 85.064934 2896.166504 85.101288 36588.871094 87.026337 3258.908936 87.044373 3423.751221 89.415138 1400.982422 91.054184 2398.883057 93.069786 6142.119141 95.085472 67793.304688 97.064629 2932.037842 97.101112 33771.667969 98.975418 2996.119629 99.080742 1368.373535 102.054932 656088.3125 103.058128 12530.630859 105.069801 2283.614258 107.085327 5577.599609 109.064606 2017.709473 109.101173 41547.574219 111.043808 3444.723633 111.116859 13127.786133 116.985504 5678.594238 119.085518 1934.455444 120.065491 1900797.75 121.061798 2330.771484 121.068977 34424.558594 121.100685 6022.799316 123.116707 18836.826172 125.132378 3364.489746 128.330139 1460.610596 129.054672 2673.774902 133.101013 2439.5896 134.996277 2098.611572 135.116989 7248.709961 137.132416 10155.393555 147.065262 2262.082031 147.116577 7303.679199 149.132446 3231.777832 151.148102 1592.977051 161.131775 2245.245361 175.149673 2336.192871 175.863464 1686.162964 177.006439 1944.884888 182.371979 2888.032471 187.147766 1886.511475 199.149551 1984.375 267.268066 18279.169922 322.309937 3729.98999 340.320221 2125.721436 349.329651 2824.088867 350.305359 3694.826904 351.27066 2447.333252 368.315582 46535.289062 368.356445 2717.420654 369.293182 2491.679443 380.71582 1666.478882 385.239716 2703.137207 385.283752 44438.613281 385.340271 2425.258545 386.284546 11832.352539 386.326782 59634.550781 387.23703 9173.630859 387.331146 7742.652344 END IONS BEGIN IONS TITLE=CCMSLIB00016340761 PEPMASS=386.341 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C18:1 (delta mass:264.245) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C26H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)27-24-23-25-20-17-16-18-21-25/h16-22H,2-15,23-24H2,1H3,(H,27,28) INCHIAUX=BTHQSCUZGRSURL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340761 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340761 SCANS=2356 75.981781 1329.871826 77.038696 2248.840332 79.054352 32510.681641 81.069946 55414.734375 83.080681 3024.287354 83.085609 71300.5625 85.064651 1744.061523 85.101402 15111.779297 86.060287 1876.826538 91.054115 2057.284424 93.069717 28199.181641 95.048897 2084.302246 95.085472 63183.914062 97.064949 15671.4375 97.101105 57894.84375 99.080505 2609.669434 99.16555 2001.045288 101.973175 1415.500366 103.05407 22389.521484 105.069801 1954654.75 107.085411 25886.201172 109.101051 34858.699219 111.080421 13272.671875 111.116737 22901.576172 111.517235 1307.74707 111.5756 1289.557251 120.080597 11323.71582 121.10112 34657.679688 122.096306 1293647.25 123.116577 15215.047852 125.095726 3365.070801 125.132095 2838.399414 130.065582 10357.092773 135.116501 38587.53125 137.132278 5778.386719 139.111786 2875.067627 146.096588 3038.600342 148.07547 101736.398438 149.13266 21594.28125 151.147751 3438.088623 163.147583 9224.805664 165.163467 1834.000488 175.033463 1475.466431 176.107956 1580.922607 177.162354 2045.82312 178.498795 1386.539307 182.894226 3591.392578 190.122452 39325.773438 191.179764 2312.851807 204.138245 42443.574219 204.156296 2727.705078 218.153793 31869.503906 232.169266 25611.681641 246.185349 15172.78125 247.240952 18827.435547 260.200409 8514.880859 265.252319 10740.633789 274.215942 9426.897461 282.27887 2958.344727 288.232178 7492.852539 297.949982 2554.577637 302.247803 6949.885254 316.264038 5559.272949 330.279785 7840.563477 341.289032 3062.440918 346.293915 2641.148682 366.875946 1516.78833 386.341553 1560415.125 END IONS BEGIN IONS TITLE=CCMSLIB00016340762 PEPMASS=386.342 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C18:1 (delta mass:264.2458) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C26H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)27-24-23-25-20-17-16-18-21-25/h16-22H,2-15,23-24H2,1H3,(H,27,28) INCHIAUX=BTHQSCUZGRSURL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340762 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340762 SCANS=2357 75.01049 3717.587402 77.039314 11595.4375 79.05497 103755.234375 81.070602 67542.976562 82.073784 8236.836914 83.049896 6982.90918 83.086342 36372.0625 84.015587 4839.288574 84.04509 114805.84375 84.089615 3982.374756 85.101944 20578.382812 86.096718 3604.82959 89.037254 6740.458984 89.042549 84969.265625 90.015251 4378.763184 91.05471 22451.332031 93.070473 29016.4375 95.049751 35882.035156 95.086128 96861.8125 96.0895 12353.925781 97.065224 6626.913086 97.101685 30623.193359 97.230804 3529.786377 98.105164 5171.245117 99.081184 4780.518066 100.076599 4321.575684 102.055496 76608.617188 103.023285 4523.73584 103.05484 77852.523438 105.070412 3672376.5 107.08606 30597.769531 108.08918 5214.255371 109.064957 3728.594971 109.101662 57732.0625 110.10482 8187.997559 111.117638 8249.813477 114.721489 3271.681152 114.728409 5159.103516 117.070297 9560.873047 119.085976 20428.306641 120.065781 6122.327637 120.080605 16312.486328 121.101547 35870.238281 122.096878 57951.246094 122.104881 6872.889648 123.081039 4163.992188 123.117073 26705.455078 124.120445 5974.13916 125.096336 12851.419922 125.132957 3689.595947 129.070312 5063.96875 130.050217 257864.96875 131.001755 21130.541016 131.08606 9877.12793 133.10144 33780.917969 134.096375 9771.631836 135.080673 8147.402832 135.117126 32761.90625 136.119965 8045.601562 137.096329 29694.597656 137.132507 7917.929688 139.111191 5093.705566 143.085739 5279.330566 145.101196 15598.837891 146.096771 9226.84375 147.080704 5938.717285 147.117203 18265.285156 148.060608 275051.25 148.12114 5080.691406 149.012222 31355.111328 149.096375 4393.838379 149.132553 18985.763672 150.13623 8925.426758 151.11261 15714.996094 153.091949 5780.049316 157.101486 6103.400391 159.116882 11241.205078 160.11235 12268.761719 161.096817 6772.350586 161.132828 14386.209961 162.055786 16867.191406 162.091553 13517.571289 163.111908 5103.28418 163.148071 9212.542969 167.022964 5147.394531 170.115585 3444.609863 171.116272 6676.067383 173.118073 7409.070801 173.132645 9820.589844 174.127563 4747.981934 175.111694 3480.735107 175.148071 9594.067383 176.152252 8201.810547 177.127838 4424.420898 177.163666 3429.418945 179.106064 4193.266113 179.120239 4890.634277 183.138031 3935.129883 185.132919 7426.623047 189.127823 7947.664062 189.164169 8396.303711 190.127167 3483.606689 190.168411 5491.02002 199.1353 33072.53125 199.637283 6613.672852 201.163925 5676.34375 202.16861 5054.120605 203.128265 12512.982422 203.179977 5747.700684 207.13327 9508.220703 208.138474 5769.548828 215.179611 7962.476562 216.137009 10497.606445 216.182953 8272.604492 217.195175 4396.284668 218.199112 3668.098877 219.647949 5798.584473 228.184448 3451.679688 236.153702 27464.771484 236.65419 8469.074219 239.237045 4912.998047 241.19458 5790.835938 244.214706 5504.883789 256.21405 4538.985352 258.229034 4222.78125 259.205597 12568.685547 262.226562 4492.352539 264.269379 5174.348633 269.189423 9980.685547 270.280365 3718.603271 276.269958 8918.756836 277.216553 18133.265625 279.231354 6586.581055 280.234833 24978.900391 282.279755 5258.412109 287.200989 45803.3125 291.232574 15479.291016 294.279419 31278.072266 297.245544 6084.78418 297.278198 6454.334473 298.245575 13876.200195 305.211456 68171.085938 309.244476 5113.470215 319.226929 31072.162109 323.223053 18271.880859 326.306641 5024.983398 330.280243 6732.861328 337.237976 39253.199219 340.263123 4542.827637 345.238007 352381.53125 354.300018 8295.526367 363.250122 7705.36084 368.33374 103439.46875 369.264465 7614.902832 379.252411 13156.991211 386.342285 3255739.5 END IONS BEGIN IONS TITLE=CCMSLIB00016340763 PEPMASS=386.342 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C18:1 (delta mass:264.2458) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C26H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)27-24-23-25-20-17-16-18-21-25/h16-22H,2-15,23-24H2,1H3,(H,27,28) INCHIAUX=BTHQSCUZGRSURL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340763 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340763 SCANS=2358 71.085922 1872.125732 79.054405 3948.790283 79.65506 1374.662354 81.070168 4701.102539 83.010399 1299.988525 83.08596 6736.414551 87.044029 1422.043457 93.070213 3242.018066 95.085907 6412.563965 97.064751 3438.188965 97.101128 4435.20752 97.14357 1227.030884 103.054611 1819.142944 105.070076 170776.25 107.085747 2048.00708 109.065071 1393.584351 109.101448 3240.930908 120.081451 2103.897705 121.101494 2561.366943 122.096573 75476.234375 123.041687 7521.132812 123.116478 1607.53064 135.117096 1283.885132 148.075516 5465.353516 181.083969 3108.468018 183.063171 3036.034424 195.097641 1464.427734 197.079895 2192.865723 218.153854 1841.47583 218.804031 1371.146118 225.07254 1429.711914 231.640213 1370.063721 246.188614 1500.116821 246.544785 1347.529297 255.120361 5323.308105 261.622101 1217.454712 386.184204 4495.88623 386.342163 99625.109375 387.203674 7132.591309 END IONS BEGIN IONS TITLE=CCMSLIB00016340764 PEPMASS=387.26 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C12:0 (delta mass:182.1624) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H34N2O3/c1-2-3-4-5-6-7-8-9-10-15-22(26)25-21(23(27)28)16-18-17-24-20-14-12-11-13-19(18)20/h11-14,17,21,24H,2-10,15-16H2,1H3,(H,25,26)(H,27,28) INCHIAUX=MTYLJFSVEPZMIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340764 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340764 SCANS=2359 74.253258 0.0 74.25386 0.0 74.254471 0.0 76.034424 0.0 76.035057 0.0 76.035683 0.0 76.039459 8670.573242 76.04319 0.0 76.043816 0.0 76.044449 0.0 81.028351 0.0 81.029037 0.0 81.029732 0.0 81.033882 12247.113281 81.037331 0.0 81.038025 0.0 81.038712 0.0 81.065704 0.0 81.066399 0.0 81.067093 0.0 81.069862 1762.757568 81.072609 0.0 81.073303 0.0 81.073997 0.0 83.044571 0.0 83.045288 0.0 83.046005 0.0 83.049599 2105.462158 83.052452 0.0 83.053169 0.0 83.053886 0.0 83.054604 0.0 83.055321 0.0 83.060349 82951.257812 83.064674 1674.080688 83.067535 0.0 83.068253 0.0 83.06897 0.0 84.035339 0.0 84.036072 0.0 84.036804 0.0 84.037537 0.0 84.038261 0.0 84.038994 0.0 84.044106 94399.757812 84.050552 0.0 84.051285 0.0 84.05201 0.0 84.074677 0.0 84.075409 0.0 84.076141 0.0 84.080528 19284.021484 84.085068 0.0 84.0858 0.0 84.086525 0.0 85.02166 0.0 85.0224 0.0 85.023148 0.0 85.028351 48162.40625 85.033531 0.0 85.034279 0.0 85.035019 0.0 85.042458 0.0 85.043205 0.0 85.043945 0.0 85.047668 3096.510254 85.051376 0.0 85.052124 0.0 85.052864 0.0 86.026909 0.0 86.027664 0.0 86.028419 0.0 86.032204 1680.163574 86.035233 0.0 86.035988 0.0 86.036743 0.0 86.080666 0.0 86.081429 0.0 86.082184 0.0 86.082939 0.0 86.083702 0.0 86.084457 0.0 86.085213 0.0 86.085968 0.0 86.086731 0.0 86.087486 0.0 86.088242 0.0 86.089005 0.0 86.096581 1266945.875 86.104156 0.0 86.104912 0.0 86.105675 0.0 86.10643 0.0 86.107185 0.0 86.107948 0.0 86.108704 0.0 86.109451 0.0 86.110214 0.0 86.11097 0.0 86.111725 0.0 87.001602 0.0 87.002373 0.0 87.003143 0.0 87.007759 10237.231445 87.011612 0.0 87.012375 0.0 87.013145 0.0 87.03933 0.0 87.0401 0.0 87.040871 0.0 87.043953 2171.917969 87.047035 0.0 87.047806 0.0 87.048576 0.0 87.050117 0.0 87.050888 0.0 87.051659 0.0 87.055511 2045.647461 87.058586 0.0 87.059357 0.0 87.060127 0.0 87.089417 0.0 87.090187 0.0 87.090958 0.0 87.094048 2924.931641 87.099403 54677.132812 87.104828 0.0 87.105598 0.0 87.106369 0.0 88.033684 0.0 88.034462 0.0 88.035248 0.0 88.039169 3609.445557 88.043076 0.0 88.043854 0.0 88.04464 0.0 89.05394 0.0 89.054733 0.0 89.055534 0.0 89.059517 2679.718506 89.062622 0.0 89.063416 0.0 89.064217 0.0 90.048172 0.0 90.048981 0.0 90.049797 0.0 90.054657 15356.677734 90.059586 0.0 90.060394 0.0 90.061203 0.0 91.047768 0.0 91.048592 0.0 91.049416 0.0 91.054359 9903.919922 91.058487 0.0 91.059311 0.0 91.060135 0.0 95.079712 0.0 95.080589 0.0 95.081467 0.0 95.085869 2017.239014 95.089378 0.0 95.090256 0.0 95.091133 0.0 96.038414 0.0 96.039307 0.0 96.040199 0.0 96.04377 2107.006592 96.048256 0.0 96.049149 0.0 96.050041 0.0 97.020782 0.0 97.02169 0.0 97.022598 0.0 97.028038 22747.28125 97.034393 0.0 97.035301 0.0 97.036209 0.0 97.059792 0.0 97.060692 0.0 97.0616 0.0 97.065231 1736.077637 97.068848 0.0 97.069756 0.0 97.070663 0.0 98.054192 0.0 98.055115 0.0 98.056038 0.0 98.059723 2421.015869 98.064316 0.0 98.065239 0.0 98.066154 0.0 99.036842 0.0 99.037781 0.0 99.038712 0.0 99.044319 8456.234375 99.048973 0.0 99.055519 34861.085938 99.061188 0.0 99.062126 0.0 99.063057 0.0 101.062454 0.0 101.063416 0.0 101.064377 0.0 101.071129 34872.3125 101.077087 0.0 101.078049 0.0 101.07901 0.0 102.046951 0.0 102.047935 0.0 102.048912 0.0 102.054779 14979.822266 102.060455 0.0 102.06144 0.0 102.062416 0.0 102.068283 0.0 102.06926 0.0 102.070236 0.0 102.07415 1798.613403 102.079033 0.0 102.080009 0.0 102.080994 0.0 103.031647 0.0 103.032639 0.0 103.03363 0.0 103.038589 2324.27832 103.042557 0.0 103.043549 0.0 103.04454 0.0 103.046532 0.0 103.047523 0.0 103.048515 0.0 103.054466 5558.827637 103.059418 0.0 103.06041 0.0 103.061401 0.0 104.044945 0.0 104.045952 0.0 104.046959 0.0 104.053001 6258.582031 104.058212 0.0 104.059219 0.0 104.060226 0.0 105.009117 0.0 105.010139 0.0 105.011162 0.0 105.018303 31301.589844 105.024536 0.0 105.025558 0.0 105.026573 0.0 105.062317 0.0 105.063339 0.0 105.064362 0.0 105.069473 12904.927734 105.075356 0.0 105.076378 0.0 105.0774 0.0 106.03302 0.0 106.034058 0.0 106.035095 0.0 106.041306 6867.775879 106.046478 0.0 106.047516 0.0 106.048546 0.0 107.041641 0.0 107.042694 0.0 107.043739 0.0 107.048996 7018.459961 107.055298 0.0 107.056351 0.0 107.057396 0.0 107.078415 0.0 107.079468 0.0 107.080521 0.0 107.084724 2064.930664 107.090034 0.0 107.091087 0.0 107.09214 0.0 109.019424 0.0 109.020508 0.0 109.021591 0.0 109.028069 25131.509766 109.034523 0.0 109.035606 0.0 109.036682 0.0 109.095024 0.0 109.096107 0.0 109.097191 0.0 109.101509 1451.721191 109.10598 0.0 109.107056 0.0 109.108139 0.0 110.061333 0.0 110.062431 0.0 110.063522 0.0 110.07119 32128.599609 110.077599 0.0 110.07869 0.0 110.079788 0.0 112.079659 0.0 112.08078 0.0 112.081909 0.0 112.087532 2635.619873 112.093163 0.0 112.094292 0.0 112.095413 0.0 112.104424 0.0 112.105545 0.0 112.106674 0.0 112.112305 2526.22168 112.116798 0.0 112.117928 0.0 112.119049 0.0 113.061867 0.0 113.063011 0.0 113.064148 0.0 113.070992 6000.689941 113.076744 0.0 113.077888 0.0 113.079025 0.0 114.046715 0.0 114.047867 0.0 114.049026 0.0 114.054802 2154.05835 114.059418 0.0 114.06057 0.0 114.061729 0.0 115.040909 0.0 115.042084 0.0 115.043251 0.0 115.050278 7414.999512 115.056473 0.0 115.05764 0.0 115.058815 0.0 115.077545 0.0 115.07872 0.0 115.079887 0.0 115.086914 11505.22168 115.0924 0.0 115.093575 0.0 115.094749 0.0 115.095917 0.0 116.061195 0.0 116.062378 0.0 116.063568 0.0 116.070686 20969.775391 116.077805 0.0 116.078995 0.0 116.080177 0.0 117.025467 0.0 117.026665 0.0 117.027863 0.0 117.032669 1974.111206 117.037468 0.0 117.038666 0.0 117.039864 0.0 118.056519 0.0 118.057732 0.0 118.058952 0.0 118.065033 3427.84375 118.071175 0.0 118.072388 0.0 118.073608 0.0 119.039696 0.0 119.040932 0.0 119.04216 0.0 119.048325 7699.108887 119.055717 0.0 119.056946 0.0 119.058182 0.0 119.076668 0.0 119.077896 0.0 119.079132 0.0 119.085297 3263.927979 119.091454 0.0 119.092682 0.0 119.093918 0.0 120.0364 0.0 120.037643 0.0 120.038895 0.0 120.043884 1485.749512 120.048874 0.0 120.050125 0.0 120.051369 0.0 120.056358 0.0 120.05761 0.0 120.058853 0.0 120.066345 3523.859131 120.080093 73037.554688 120.092545 0.0 120.093796 0.0 120.095047 0.0 121.055779 0.0 121.057037 0.0 121.058304 0.0 121.064621 6885.270996 121.070938 0.0 121.072197 0.0 121.073463 0.0 121.07473 0.0 121.075989 0.0 121.077255 0.0 121.083572 7170.328613 121.091156 0.0 121.092422 0.0 121.093689 0.0 121.094948 0.0 121.101273 1901.227051 121.106323 0.0 121.107582 0.0 121.108849 0.0 121.842888 0.0 121.844162 0.0 121.845436 0.0 121.85054 1785.050659 121.85569 0.0 121.856964 0.0 121.858238 0.0 124.103889 0.0 124.105202 0.0 124.106506 0.0 124.111755 1631.924683 124.117043 0.0 124.118355 0.0 124.119667 0.0 127.02652 0.0 127.027878 0.0 127.029236 0.0 127.038742 43001.664062 127.048187 0.0 127.049545 0.0 127.050903 0.0 127.078072 0.0 127.079437 0.0 127.080795 0.0 127.086227 1752.132446 127.09166 0.0 127.093018 0.0 127.094376 0.0 128.041489 0.0 128.042862 0.0 128.044235 0.0 128.049728 1847.453491 128.055176 0.0 128.056549 0.0 128.057922 0.0 129.050598 0.0 129.051987 0.0 129.053375 0.0 129.065887 120339.828125 129.075684 3178.445801 129.07843 0.0 129.079819 0.0 129.081223 0.0 129.082611 0.0 129.089569 0.0 129.090958 0.0 129.092346 0.0 129.102081 44851.480469 129.111847 0.0 129.113235 0.0 129.114639 0.0 129.128555 0.0 129.129944 0.0 129.131332 0.0 129.13829 1811.121338 129.143921 0.0 129.145309 0.0 129.146713 0.0 130.03949 0.0 130.040894 0.0 130.042297 0.0 130.049332 7458.566895 130.055649 0.0 130.057053 0.0 130.064087 19856.0625 130.074646 0.0 130.07605 0.0 130.077469 0.0 130.085907 45387.53125 130.09436 0.0 130.095779 0.0 130.097183 0.0 130.098587 0.0 130.099991 0.0 130.105621 1839.275269 130.111053 0.0 130.112457 0.0 130.113861 0.0 131.038055 0.0 131.039474 0.0 131.040909 0.0 131.049438 12317.644531 131.058182 0.0 131.059601 0.0 131.06102 0.0 131.079529 0.0 131.080948 0.0 131.082382 0.0 131.089493 2096.996338 131.095184 0.0 131.096603 0.0 131.098038 0.0 131.10231 0.0 131.103729 0.0 131.105148 0.0 131.117966 114688.375 131.127945 3334.227783 131.130783 0.0 131.132202 0.0 131.133636 0.0 131.135056 0.0 132.035629 0.0 132.037064 0.0 132.038498 0.0 132.04425 1782.085449 132.050125 0.0 132.051559 0.0 132.052994 0.0 132.067398 0.0 132.068832 0.0 132.070267 0.0 132.080353 49206.789062 132.090332 3057.786621 132.101761 11078.806641 132.109039 0.0 132.110489 0.0 132.111923 0.0 132.113373 0.0 132.120575 9468.755859 132.129425 0.0 132.130875 0.0 132.132309 0.0 133.053375 0.0 133.054825 0.0 133.05629 0.0 133.065018 25424.773438 133.073532 0.0 133.074997 0.0 133.076447 0.0 133.091003 0.0 133.092468 0.0 133.093918 0.0 133.101212 9080.973633 133.108536 0.0 133.110001 0.0 133.11145 0.0 136.064407 0.0 136.065918 0.0 136.067429 0.0 136.074951 8991.357422 136.083984 0.0 136.08548 0.0 136.08699 0.0 137.048264 0.0 137.049789 0.0 137.051315 0.0 137.058914 8952.475586 137.068054 0.0 137.06958 0.0 137.071091 0.0 137.086319 0.0 137.087845 0.0 137.089371 0.0 137.095459 2236.284424 137.101608 0.0 137.103134 0.0 137.104645 0.0 141.052704 0.0 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342.991821 0.0 342.997864 0.0 343.003876 0.0 343.040039 9922.53125 343.07019 0.0 343.076202 0.0 343.082245 0.0 369.083618 0.0 369.090332 0.0 369.097076 0.0 369.130707 3830.233887 369.177795 2396.850098 369.246124 88413.445312 369.292206 0.0 369.29892 0.0 369.305664 0.0 370.087799 0.0 370.094543 0.0 370.101288 0.0 370.128296 2176.598633 370.16153 0.0 370.168274 0.0 370.175018 0.0 370.195312 0.0 370.202057 0.0 370.208801 0.0 370.256104 24503.152344 370.283722 0.0 370.290466 0.0 370.297241 0.0 370.303986 0.0 387.089294 0.0 387.096527 0.0 387.103729 0.0 387.139862 5941.900879 387.204895 4901.672363 387.262726 7524.965332 387.298859 0.0 387.306091 0.0 387.313324 0.0 388.124359 0.0 388.131622 0.0 388.138885 0.0 388.167908 1667.494629 388.196899 0.0 388.204163 0.0 388.211426 0.0 388.218689 0.0 388.225922 0.0 388.262207 2313.605469 388.291229 0.0 388.298492 0.0 388.305756 0.0 389.11264 0.0 389.119934 0.0 389.127197 0.0 389.163605 8785.169922 389.2146 2164.50708 389.258301 1802.212646 389.287445 0.0 389.294708 0.0 389.302002 0.0 419.180725 0.0 419.188873 0.0 419.197021 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340765 PEPMASS=388.251 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Taurine-C18:2 (delta mass:262.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C20H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h14-17H,2-13,18-19H2,1H3,(H,21,22)(H,23,24,25) INCHIAUX=WTDCLJYRYBTXRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340765 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340765 SCANS=2360 51.091511 1983.066895 51.128902 1812.720459 53.002663 4028.046631 53.039047 4942.182617 55.018223 3929.880371 55.054615 127916.773438 56.04987 27285.005859 57.033905 4980.23877 57.070225 57792.558594 59.049431 2426.695068 61.010891 11122.750977 64.927559 8098.53418 65.038841 10890.552734 67.05442 387939.875 69.070038 136402.84375 70.028671 2801.970703 70.065315 3281.375977 71.049332 8011.847168 71.08567 19639.75 72.080956 2767.702881 75.18689 1960.085815 79.054352 96864.546875 80.964348 2866.77124 81.069977 466788.25 81.578491 2572.412842 82.073074 2759.464844 83.049294 7963.766602 83.085564 92145.460938 84.04438 2297.655273 84.072807 2227.882568 85.028587 8635.3125 85.064781 4451.148438 85.101425 8785.600586 86.096443 10642.90918 91.05423 79074.992188 93.069992 121120.460938 95.049271 10375.87207 95.085625 389882.71875 96.136139 2149.299805 97.064987 24340.673828 97.101364 50921.734375 99.080498 13112.424805 102.054817 2804.056641 104.052933 44698.332031 105.070053 54605.832031 107.085632 75425.382812 108.011513 187727.984375 108.995117 2778.069092 109.064819 9762.191406 109.101295 191242.4375 111.080536 14442.014648 111.116661 11537.324219 116.070778 3591.754883 117.069649 2645.819092 119.085693 50203.027344 120.081123 2489.852539 121.101303 78095.3125 123.080353 4693.536133 123.116852 76977.773438 125.096069 3982.311035 126.022041 2651350.25 127.111732 3181.528564 131.085236 2612.958252 132.626266 2402.138916 133.032181 25993.179688 133.101379 55306.492188 135.116943 45992.363281 137.096313 8010.664551 137.132568 35422.085938 139.111649 4187.725586 141.127777 3093.543701 142.941483 2188.316162 145.101334 4224.302734 147.116837 38357.023438 149.132446 31615.279297 150.058334 66500.40625 151.112335 5019.505859 151.148315 19122.984375 161.132309 29925.861328 163.148132 27963.400391 165.091293 9913.052734 165.127243 3253.954346 165.16362 13823.977539 167.048279 4876.652344 167.143005 4673.310547 175.148804 18452.90625 177.012222 34380.84375 177.163879 7702.700684 178.01384 4957.163086 179.006958 33593.351562 179.179291 9310.547852 189.16362 11823.34668 192.032486 2144.136475 194.049011 3036.753906 199.13443 2649.012451 200.138016 3035.37207 203.027695 82371.4375 203.179947 3172.079346 204.030548 10417.799805 205.022446 74422.804688 207.17453 4721.531738 208.064178 8573.157227 219.208359 2538.651123 222.079391 10155.599609 228.04834 15356.306641 236.094589 8372.711914 245.094528 2706.165527 245.226562 90579.84375 250.109894 4567.114258 250.356216 2013.703003 258.939392 2409.283691 260.041229 2051.557373 262.110718 3353.313965 263.237183 192550.0625 264.126587 11982.823242 264.155487 2095.293457 267.116882 4005.040771 278.141602 13776.331055 290.141663 3062.195557 292.15686 9452.854492 302.932098 16345.066406 304.156738 4713.852051 306.172668 10938.103516 320.940948 11280.485352 332.188232 4860.824707 340.284454 9682.431641 343.957794 16125.290039 346.207703 2681.88501 346.921326 40627.445312 358.235229 2706.935303 364.9328 18617.046875 370.279938 5027.833008 387.948364 31315.001953 388.250366 274359.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016340766 PEPMASS=388.288 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C16:0 (delta mass:238.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C21H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)22-19(21(24)25)17-18-26-2/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25) INCHIAUX=FCVASHHBGGKTGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340766 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340766 SCANS=2361 53.002567 11087.193359 53.038914 2865.683594 53.193779 2025.358154 55.054573 42612.578125 56.049789 1339389.0 57.033733 5021.802246 57.070175 278381.84375 58.06543 3583.013428 58.995361 5038.802734 61.010868 543680.875 67.054329 97635.757812 69.069931 52815.488281 70.060547 3296.679443 70.064621 11185.6875 71.085579 163806.21875 72.080757 3232.801758 74.023552 29060.759766 74.05999 51684.867188 74.096565 3082.794922 74.989853 2360.674805 75.02639 4549.554688 76.021622 1940.410278 77.005608 3025.027344 79.054359 13366.782227 81.069908 108249.617188 83.085487 61672.957031 84.044502 28827.375 84.080719 3748.92627 85.010681 2499.185059 85.028465 23554.46875 85.101143 90507.546875 86.096214 5545.443359 87.026321 99525.398438 89.041626 1898.898438 89.625916 2262.541016 91.054245 5206.947754 92.705315 2372.148193 93.070137 10910.785156 95.085495 164508.03125 97.101227 31236.542969 98.059349 2711.752197 102.054985 223727.453125 104.052811 2264197.75 105.000648 5583.014648 105.037186 15754.064453 105.069801 3624.933594 106.048431 5599.012207 107.085526 2831.624268 109.101257 54685.421875 111.116684 4648.591797 112.07621 2539.847412 120.080887 14021.360352 121.10128 5499.417969 122.027031 4253.345215 123.116531 20482.714844 124.022919 15924.310547 133.031784 1225967.25 133.88028 2253.46875 135.117081 3172.729248 137.132538 4530.374023 139.004761 3392.656738 150.058304 3184124.25 152.053802 10384.165039 154.999741 4113.929688 159.290283 2092.705078 173.011368 9111.900391 181.222794 2279.451904 214.217896 2238.434082 233.794449 2287.57251 239.237167 27293.890625 264.268646 35289.402344 287.261566 2108.911133 294.2789 91110.609375 298.74762 2011.121704 298.932495 2155.89624 304.475281 2465.130371 340.284332 475543.125 342.28186 35739.164062 370.277435 29937.646484 388.28775 85691.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016340767 PEPMASS=388.322 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C17:1 (delta mass:250.231) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C25H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(28)26-22-21-23-17-19-24(27)20-18-23/h15-20,27H,2-14,21-22H2,1H3,(H,26,28) INCHIAUX=RDTYFAYUXVSXBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340767 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340767 SCANS=2362 78.831474 1536.593872 78.832138 2592.650635 78.832802 3112.434814 78.833466 2819.661377 78.834129 1892.453125 79.05368 2182.062012 79.054344 3318.285645 79.055016 3682.145508 79.055679 2922.40625 79.056343 1536.69104 81.068085 1173.831787 81.068779 2456.828125 81.069473 7338.943359 81.07016 12685.060547 81.070854 15548.073242 81.071548 11225.056641 81.072243 6052.572754 81.072929 1500.656494 83.084114 2113.683594 83.084839 8123.260742 83.085556 14409.499023 83.086273 18437.199219 83.08699 13986.46875 83.087708 8019.405762 83.088425 2609.982666 83.089149 1159.540161 86.059555 1414.530396 86.060318 2764.295898 86.061073 3702.260986 86.061829 3686.639648 86.062584 2726.54248 86.063347 1415.012573 89.038757 2282.949951 89.039558 3385.686768 89.040352 3439.616699 89.041153 2493.791992 89.041946 1235.6427 89.058685 2014.420532 89.059486 4777.994629 89.06028 7218.951172 89.061081 7570.891113 89.061874 5565.554688 89.062668 2727.985107 89.063469 807.994507 91.052582 1504.745239 91.053406 5429.480957 91.05423 9731.293945 91.055061 13215.308594 91.055885 10903.053711 91.056709 6481.330566 91.057533 2070.164795 91.058357 650.124512 93.066628 566.743835 93.067474 1750.768311 93.068329 6024.300781 93.069183 16916.701172 93.07003 28678.5625 93.070885 35646.96875 93.071739 26423.984375 93.072586 14567.933594 93.073441 4119.050293 93.074287 1023.057678 95.047691 1899.56958 95.048576 3706.92627 95.049454 5142.815918 95.050331 5222.473633 95.051208 3835.482422 95.052086 1898.088623 95.083038 1258.129028 95.083916 4070.583984 95.084793 12355.724609 95.08567 21464.917969 95.086555 28169.453125 95.087433 21878.998047 95.08831 12493.661133 95.089195 3491.679443 95.090073 198.820099 97.098282 992.825928 97.09919 1840.124756 97.100098 6300.026855 97.101006 11165.53125 97.101913 14752.225586 97.102821 11335.103516 97.103729 6320.359863 97.104637 1607.75293 97.105537 1019.618896 97.341949 1826.426025 97.342865 3095.985352 97.343773 3479.690918 97.344681 2672.856689 97.345596 1278.494507 103.051582 1066.20105 103.052582 3267.358154 103.053574 7264.946289 103.054565 11335.999023 103.055557 10960.599609 103.056549 6828.960449 103.057541 2922.488281 103.058533 951.214233 104.052048 1937.840332 104.053055 3388.711182 104.054062 3851.969238 104.055069 2936.81543 104.056076 1317.916992 107.083534 1394.498169 107.084587 3446.144043 107.08564 5354.256836 107.086693 8279.876953 107.087738 4423.09082 107.088791 2375.154297 107.089844 881.481506 109.097984 896.136963 109.099068 1871.782593 109.100151 5526.554199 109.101227 9467.287109 109.10231 10612.606445 109.103394 7013.306641 109.104469 3308.759521 109.105553 1139.30835 111.042076 967.830078 111.043182 2468.716553 111.044296 3799.126709 111.045403 3792.043213 111.046516 2460.784424 111.077599 730.75293 111.078712 2187.610352 111.079819 4297.112793 111.080933 8602.202148 111.082039 8561.111328 111.083153 4069.409912 111.084259 2044.932495 111.085373 670.849304 111.11425 1034.475952 111.115364 2559.72168 111.11647 3947.542725 111.117584 4389.618164 111.118698 3594.698975 111.119804 2072.906982 121.054756 2812.428955 121.056023 6096.597168 121.057281 14281.5 121.058548 22274.6875 121.059807 26300.626953 121.061073 75968.6875 121.06234 268032.28125 121.063599 569175.75 121.064865 892679.375 121.066124 915906.9375 121.06739 598803.9375 121.068657 295815.8125 121.069916 84294.046875 121.071182 27051.914062 121.072441 21567.0 121.073708 15213.826172 121.074974 6798.404785 121.076233 3072.577881 121.097725 1266.010254 121.098991 4688.512207 121.10025 7972.387695 121.101517 10441.859375 121.102783 8416.826172 121.104042 4823.282227 121.105309 1933.004883 121.106575 836.534363 123.114601 1377.22876 123.115898 2989.158203 123.117195 4360.614258 123.118492 4534.806641 123.119781 3332.499512 123.121078 1617.018188 129.053268 2352.251465 129.054672 3992.818604 129.056061 4282.587891 129.057449 3016.989014 129.058838 1258.991821 135.112885 1503.212036 135.11438 5640.655762 135.115875 10381.879883 135.117355 14016.480469 135.118851 11204.699219 135.120346 6483.344727 135.121826 1931.946167 135.123322 982.134521 136.07283 1481.593506 136.074341 3540.722412 136.075851 5128.003906 136.077347 5144.498047 136.078857 3622.133789 136.080368 1680.142822 137.129822 1654.434692 137.131348 3484.430908 137.132858 4646.850098 137.134384 4270.420898 137.13591 2649.589111 137.137436 930.909912 138.079056 340.148895 138.080597 1827.133423 138.082138 4472.011719 138.083679 6494.147949 138.08522 8256.220703 138.086746 26495.919922 138.088287 93269.671875 138.089828 187119.296875 138.09137 284299.71875 138.092911 273839.96875 138.094452 173741.109375 138.095993 80811.023438 138.097534 22613.876953 138.09906 7614.855957 138.100601 6387.474121 138.102142 4023.667725 138.103683 6411.518555 138.105225 676.274292 149.127304 746.557251 149.129028 2173.977295 149.130753 4329.011719 149.132492 8693.614258 149.134216 8895.389648 149.135941 4460.251465 149.137665 2280.360596 149.139389 788.690125 163.143845 1461.90564 163.145813 3493.620117 163.147797 5086.014648 163.14978 5142.379883 163.151749 3700.085449 163.153732 1814.280151 164.064575 1439.091431 164.066559 6521.050293 164.068558 12626.639648 164.070557 18523.25 164.07254 16646.164062 164.074539 10169.901367 164.076523 4224.507324 164.078522 843.307068 203.286575 2318.038086 203.289322 3410.476562 203.292068 3663.047363 203.294815 2929.486572 203.297562 1635.618896 220.128265 1448.894287 220.131363 3089.817871 220.13446 3998.907227 220.137558 3398.513184 220.140656 1766.772217 233.218155 998.145935 233.221542 3145.291748 233.224915 5406.291504 233.228302 6222.409668 233.231674 5002.620117 233.235046 2696.938721 234.143143 1182.092041 234.14653 2933.436035 234.149933 4134.597656 234.153336 3854.902344 234.156723 2354.449707 251.231369 1505.783447 251.235138 3053.98999 251.238922 3697.386963 251.242691 2853.657471 251.246475 1204.636353 268.24942 1154.114746 268.253571 3815.619629 268.257751 8374.62793 268.261902 13303.150391 268.266083 13593.612305 268.270233 8766.389648 268.274414 4092.103516 268.278595 1321.744385 312.641907 1588.731567 312.647156 3042.943604 312.652405 3860.881104 312.657654 3339.462891 312.662872 1803.407959 388.265472 1425.140259 388.272736 2788.323242 388.279999 8814.554688 388.287231 10843.291992 388.294495 30051.226562 388.301758 107540.367188 388.309021 282595.71875 388.316284 471693.9375 388.323547 568992.125 388.33078 415957.625 388.338043 232722.59375 388.345306 72667.335938 388.35257 19821.164062 388.359833 8848.65625 388.367096 6796.597168 388.374359 1767.082153 409.991974 2042.538574 409.999847 2945.077393 410.007721 3394.170166 410.015594 3102.978027 410.023468 2139.087158 END IONS BEGIN IONS TITLE=CCMSLIB00016340768 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C18:0 (delta mass:266.2609) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NCCc1ccccc1 INCHI=InChI=1S/C26H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)27-24-23-25-20-17-16-18-21-25/h16-18,20-21H,2-15,19,22-24H2,1H3,(H,27,28) INCHIAUX=JSQYZHUPJQWKBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340768 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340768 SCANS=2363 50.25436 3287.804932 51.02335 4506.264648 52.344128 3191.962891 53.038799 6803.163574 55.054573 17274.603516 57.070194 185512.15625 61.137589 3002.386963 67.054352 28011.382812 67.747787 12730.505859 67.75193 13459.446289 69.070061 24706.291016 71.085617 124095.257812 72.080811 3191.167725 77.038506 6430.518555 79.054199 47303.695312 81.069931 51402.535156 81.90699 3484.352783 83.085587 34188.011719 85.101219 74770.65625 88.075661 5343.633301 91.054504 3338.862305 95.049263 7185.589355 95.085602 63273.144531 99.116776 5426.285645 103.054436 39030.070312 104.955917 6712.938477 105.069969 2428366.75 105.181526 6010.27832 106.428658 3806.19458 109.101059 26200.1875 111.117264 4786.566406 113.314323 3375.978516 120.080864 5396.213867 121.101631 3919.704346 122.09642 1339914.375 122.235451 4779.803223 123.11673 9507.6875 137.132278 4525.910645 146.096664 28555.148438 153.375885 3618.510742 173.675049 4038.474854 284.295135 30262.283203 374.205719 3555.216553 388.357697 1173210.75 END IONS BEGIN IONS TITLE=CCMSLIB00016340769 PEPMASS=390.262 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Taurine-C18:1 (delta mass:264.2401) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C20H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h16-17H,2-15,18-19H2,1H3,(H,21,22)(H,23,24,25) INCHIAUX=JTZHRDZYSWRMNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340769 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340769 SCANS=2364 69.068893 178.0 79.052437 168.0 81.068665 423.0 83.085548 436.0 91.051514 109.0 93.069244 294.0 95.084389 963.0 97.061356 136.0 97.100311 503.0 107.083481 308.0 108.009445 1153.0 109.098312 780.0 110.005173 129.0 110.102654 89.0 111.079758 229.0 111.115028 262.0 121.099525 859.0 122.102348 197.0 123.113998 278.0 125.093269 78.0 126.019897 18977.0 127.02092 641.0 128.0159 859.0 135.114014 1097.0 136.119125 94.0 137.130066 169.0 139.107422 88.0 144.027908 95.0 149.129837 395.0 150.134155 80.0 153.123596 143.0 163.147141 136.0 164.149887 75.0 165.161575 98.0 177.162415 100.0 205.194443 145.0 247.238373 313.0 265.249817 851.0 266.253754 153.0 308.290894 131.0 331.305908 1403.0 332.309723 223.0 345.32135 89.0 372.323883 119.0 373.317352 890.0 374.317535 284.0 390.26358 590.0 391.266693 104.0 391.327148 1463.0 392.328766 474.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340770 PEPMASS=390.263 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C14:1 (delta mass:208.1819) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C23H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(26)24-21(23(27)28)18-19-14-16-20(25)17-15-19/h12-17,21,25H,2-11,18H2,1H3,(H,24,26)(H,27,28) INCHIAUX=GVTKACVLFOBVIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340770 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340770 SCANS=2365 55.054653 9122.467773 57.070179 4499.003906 67.054497 18680.259766 67.12706 1627.416626 69.070091 26792.023438 71.085739 2333.846191 76.04792 1886.091919 79.054146 8692.097656 81.069794 15736.183594 83.085403 18643.648438 86.059982 8563.116211 91.053894 16803.238281 93.069832 15573.912109 95.049294 2866.469727 95.085388 18550.320312 97.06469 7982.555664 97.100777 9554.03418 107.04895 2227.505859 107.085617 12467.666016 107.559837 1973.454346 109.10099 27140.009766 111.080109 5815.282227 111.116646 2941.786133 113.095818 2313.116943 115.169693 2030.27771 119.048874 46647.660156 121.064583 3268.857422 121.100975 40392.195312 123.043762 51942.851562 123.11631 6455.54248 125.095558 2065.888672 133.064529 2352.604004 135.116516 22793.287109 136.075439 718110.4375 147.043747 47534.800781 149.13208 6392.977539 159.079712 3403.038574 159.117966 1941.517334 165.054337 466727.34375 175.423645 1792.449951 182.080811 682754.5 191.178757 18940.738281 209.189224 7093.973145 244.133743 2766.293457 247.916199 2058.460938 295.917114 1940.957397 344.25705 17248.320312 379.951263 1882.628052 390.26297 35161.191406 END IONS BEGIN IONS TITLE=CCMSLIB00016340771 PEPMASS=390.3 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C15:0 (delta mass:224.2136) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C24H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23(26)25-22(24(27)28)20-21-17-14-13-15-18-21/h13-15,17-18,22H,2-12,16,19-20H2,1H3,(H,25,26)(H,27,28) INCHIAUX=QASFXMACXNRCRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340771 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340771 SCANS=2366 81.070358 44410.285156 83.086044 29601.509766 85.065529 5129.492676 85.101616 10719.923828 91.054626 6772.668457 91.904686 5164.206055 95.085831 57953.441406 97.101379 20417.476562 103.048363 4915.931641 103.054131 35990.199219 105.531448 5324.581543 107.049767 6065.325195 107.231178 4587.14209 109.101509 33998.578125 110.829842 5048.768066 111.116997 26230.1875 120.080849 2851773.0 123.11673 35495.046875 125.132507 10383.413086 130.061905 4836.075684 131.049118 47694.382812 137.132355 20238.296875 149.059509 64071.410156 151.316666 5104.190918 166.08606 5054899.0 171.575363 5301.940918 176.100784 5215.362793 326.255066 10212.65918 344.294434 97216.75 354.252502 6305.725586 372.295471 39893.09375 390.299835 455119.0625 395.682648 8807.558594 END IONS BEGIN IONS TITLE=CCMSLIB00016340773 PEPMASS=390.301 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:4 (delta mass:258.1988) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h12-19,21-22H,4-11,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=OLAGWROFTRDUFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340773 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340773 SCANS=2368 55.054829 3285.718994 57.070446 1884.844971 67.054634 14606.724609 69.070389 10209.561523 71.049469 2395.94873 71.085999 1474.394653 76.021889 1622.637085 78.134094 1226.163452 79.054573 9881.686523 80.102463 1259.371582 80.982277 1320.39917 81.070129 17925.507812 83.085762 5283.910645 83.426941 1235.172485 84.04464 20972.742188 85.065186 5200.513184 86.09668 404739.84375 88.112282 10790.876953 90.344299 1534.531006 91.054413 12889.148438 93.07003 20515.992188 95.085716 17043.962891 97.065041 2157.585205 97.101433 2555.432861 99.080147 2414.544922 102.055122 24600.123047 105.070007 17692.001953 107.085716 16363.75293 109.101402 11099.649414 111.118134 1597.382812 113.095779 2260.786377 117.069984 4499.685547 118.032349 1739.712524 119.049202 3325.536621 119.085739 32243.712891 121.101303 24812.296875 121.568748 1316.427246 123.044365 3626.532959 123.116875 4668.647461 125.09655 2072.863037 129.070053 2363.687012 130.050171 22836.130859 131.085815 12218.639648 132.102158 384361.5 133.101273 29615.162109 133.110489 2461.030518 135.117004 24878.517578 136.06546 2399.441895 136.075958 46946.351562 137.09639 1933.348755 140.068329 1519.046021 143.086044 4256.754395 145.101196 14413.859375 147.11702 39816.054688 149.13295 19306.742188 157.102097 7264.334473 159.117081 17093.105469 161.11972 3379.784424 161.132767 46532.503906 163.112503 1806.35791 163.148346 10475.146484 165.055023 28061.105469 171.117096 12480.049805 173.132721 14090.959961 175.148453 42236.59375 177.128204 5383.439453 177.163635 2636.407471 182.08165 32170.251953 185.132797 12436.217773 187.14798 2726.546387 189.127991 3104.969238 189.164062 2572.750732 199.148575 5669.995117 213.164276 4041.678955 215.180008 3909.417969 217.195435 5235.142578 231.212051 10035.330078 241.171066 3031.322266 241.195389 43019.15625 243.21048 1916.898438 259.206299 75871.773438 261.221863 6167.241211 291.193665 21517.509766 296.222107 1674.309448 319.229126 2485.674561 327.268127 3314.29126 344.258392 2315.718262 344.295258 23881.775391 372.254791 2205.237061 390.263092 80779.804688 390.302521 60041.261719 END IONS BEGIN IONS TITLE=CCMSLIB00016340774 PEPMASS=390.34 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C17:0 (delta mass:252.2483) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C25H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(28)26-22-21-23-17-19-24(27)20-18-23/h17-20,27H,2-16,21-22H2,1H3,(H,26,28) INCHIAUX=SOJJHKRVGLVSLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340774 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340774 SCANS=2369 53.21682 1036.908691 54.767551 1081.517944 55.054783 7206.4375 57.070404 18425.666016 60.073231 1091.30481 65.408241 1141.667725 65.481941 1008.394958 65.929489 1149.630371 67.054665 8024.152832 69.070206 10403.212891 71.085945 17873.658203 76.81633 1218.186157 79.054634 1930.001709 80.049782 54326.359375 81.070152 17572.523438 83.085701 10333.910156 85.101395 8289.357422 89.059845 5240.42041 91.054306 5904.771973 93.069962 17734.595703 95.049545 2295.610107 95.08564 14494.327148 97.064545 2122.9375 97.101151 10939.053711 99.080208 1435.571899 103.054367 2527.251953 105.070061 2859.220215 105.118759 1433.449341 107.085541 8871.250977 109.06485 2356.240479 109.101135 14591.699219 111.080544 1990.889404 111.116722 2567.741211 119.085876 6320.64209 121.064888 514005.53125 121.100441 9962.592773 122.068367 13543.469727 123.080475 2188.82959 123.117027 6960.799316 129.055176 1200.914917 133.101318 6537.537598 135.116852 5959.022461 137.132767 1417.127441 138.091446 182874.390625 139.094849 5827.036621 145.101593 10583.453125 147.116913 7624.522949 149.023376 19146.222656 149.133118 10117.811523 161.132584 6986.217285 163.148468 1870.806885 165.091522 2417.748047 175.148102 2504.197021 185.178528 1251.131592 201.163727 1997.20166 228.576675 1719.169678 243.590836 1302.69104 265.132477 1673.965332 270.278809 2527.491943 271.387909 1624.339478 292.69223 1499.069214 302.283813 38178.59375 303.286835 2090.618896 309.257538 10359.006836 325.328735 1867.747925 337.252899 1503.993408 355.263916 8361.481445 357.280304 2800.061768 371.301117 1475.210571 372.291931 6569.716309 373.275818 1745.890381 373.320923 7795.915527 389.356628 5363.886719 390.133942 10394.808594 390.337982 330974.34375 391.29068 1709.07251 391.338837 37775.824219 END IONS BEGIN IONS TITLE=CCMSLIB00016340775 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C16:4 (delta mass:230.1665) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC=CC=CC=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C26H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h8-19,22,28H,2-7,20-21H2,1H3,(H,27,29) INCHIAUX=BDPVRGALWHLYHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340775 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340775 SCANS=2370 81.034187 7754.217773 81.070564 3441.442627 84.045105 10715.604492 84.081436 185136.953125 86.097092 143115.84375 87.100426 13682.788086 87.757278 3642.870361 88.039879 6404.479004 91.054993 5997.341797 95.086121 4426.970215 96.044624 19404.066406 96.081749 4185.075195 97.029015 6910.427734 98.097107 17331.751953 101.107895 11854.425781 102.055504 3903.588867 103.054733 6640.020996 104.053459 15658.898438 109.101402 5364.79541 110.060501 5268.27002 110.071617 17032.134766 111.045227 3937.97876 114.055191 7965.502441 115.054588 20852.78125 116.062798 8897.645508 116.071037 145449.8125 117.057625 5817.732422 117.069229 28931.757812 118.075417 8053.123535 120.081154 87108.5625 121.029022 4762.099121 126.055298 7196.272949 127.03923 5200.115723 127.086639 7955.28125 128.070862 21521.785156 128.10759 9807.522461 129.102539 745781.0625 130.050247 8083.822266 130.086472 8190.490723 132.080872 7281.26709 132.102188 118915.4375 132.112213 7134.046875 136.07608 5708.154785 140.107407 3571.698242 142.087006 4263.904297 143.073044 20570.289062 143.118256 8877.955078 144.080978 6582202.5 145.064514 7639.365234 145.08429 10112.09082 145.100876 5544.337402 147.112869 8614.533203 148.060532 4274.284668 149.023529 628044.875 152.106964 9248.675781 155.059937 6271.402832 155.082108 4157.903809 156.076752 5718.077637 157.061356 7006.425781 159.027786 12229.591797 161.107529 1091283.375 164.107193 89021.3125 164.119766 6413.511719 166.122696 6445.511719 167.034164 48851.722656 167.118713 8686.016602 173.092926 3836.981201 173.129242 5855.362305 184.096741 16035.869141 185.165314 48710.59375 189.124176 7641.483887 194.081497 22257.214844 194.118378 22485.453125 196.133621 4600.185547 198.072205 4641.133789 201.122681 4818.698242 203.06691 8367.253906 209.869949 3872.404053 210.112595 11390.610352 212.128082 36706.417969 213.138321 5832.303223 213.160385 11072.036133 214.143661 7268.076172 215.121902 6999.130371 217.136093 4366.692383 224.090149 3672.829834 225.105301 7002.388184 226.156219 8893.958008 229.155029 56867.050781 230.138855 231083.328125 230.156998 11788.118164 231.151337 35580.617188 231.170563 860836.875 232.118744 6738.417969 241.155762 6253.026367 242.1008 26375.744141 244.165375 7895.254883 248.149277 34445.082031 255.169769 17702.232422 259.105682 4771.467773 259.144714 5900.623047 260.11203 6316.227539 260.1409 6691.312988 263.140381 15750.419922 267.791321 3817.038574 276.171021 144909.625 294.106628 8634.380859 295.166534 5195.055176 304.243439 4814.638184 307.165436 355226.28125 309.257721 9769.472656 327.163757 4859.863281 337.175323 32320.015625 337.251923 6360.59082 355.18692 268851.90625 355.260895 16961.765625 373.196442 63060.25 373.272827 8970.032227 385.229462 3520.258545 391.160095 43507.210938 391.201233 33202.378906 391.236969 36229.347656 END IONS BEGIN IONS TITLE=CCMSLIB00016340776 PEPMASS=392.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C20:4 (delta mass:286.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)24-21(20-25)23(27)28/h12-19,21,25H,2-11,20H2,1H3,(H,24,26)(H,27,28) INCHIAUX=KCDKAPDMUVMELU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340776 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340776 SCANS=2371 53.038975 1558.189697 55.018295 9521.22168 55.054672 42016.773438 56.049973 19721.464844 57.033916 52978.410156 57.070324 29423.324219 58.065434 2077.866455 59.049515 6950.936523 60.044781 119683.960938 61.310234 1457.379395 62.057396 2893.346436 62.060394 59675.390625 65.038696 2081.604492 67.054497 122778.601562 68.057846 2732.100098 69.033791 2910.877197 69.070122 60021.953125 70.029358 1354.856567 70.073471 2263.313477 71.04937 14070.37207 71.085747 24910.472656 73.064941 3670.508301 74.060211 60174.21875 75.619911 1686.219604 77.038673 2657.755371 79.054337 131376.9375 81.033539 3393.614258 81.069954 184484.0 82.073387 7627.813477 83.049248 19431.376953 83.085617 33618.546875 84.080841 2664.206543 84.088989 1516.381714 85.028526 4095.188721 85.064819 113432.757812 85.101364 2532.754639 86.059715 2023.891479 86.096535 7646.837402 87.0439 2476.347168 88.034119 2286.675537 88.039375 50669.191406 90.055275 2689.878906 91.054161 181329.21875 92.05732 6615.588379 93.069839 171202.5625 94.073235 3268.920898 95.049057 39950.542969 95.08548 115209.265625 96.088837 6960.824707 97.064774 49021.597656 97.101036 15879.267578 98.096519 3623.935547 99.043915 2456.539062 99.080421 25254.625 101.059669 11590.341797 102.030708 1740.110352 102.054924 50016.53125 104.967796 20016.902344 105.069817 199811.375 106.049797 331094.28125 106.073357 7303.85791 107.048744 31573.972656 107.085457 107049.578125 108.088562 5729.768555 109.064713 34465.746094 109.101105 47343.328125 110.104523 2772.912598 111.043793 2993.988037 111.080353 13465.476562 111.116623 2116.659668 113.059143 2255.555176 113.095818 2084.717773 115.038757 2036.738281 115.054321 8585.538086 115.075531 2795.656006 117.069778 146853.96875 118.073326 2862.826416 119.085472 208471.203125 120.06543 115011.515625 120.08918 7371.240723 121.064514 23647.216797 121.101036 89260.617188 122.096626 2397.676025 122.104645 3023.843018 122.978363 20643.470703 123.044144 7468.983398 123.080208 19237.056641 123.116859 13905.530273 125.059593 2969.030029 125.096039 6259.162109 127.075256 56191.453125 128.061691 9535.017578 129.069733 119321.0625 130.072861 1538.313354 131.085464 183697.84375 132.089447 7087.456055 132.102066 3992.93335 133.06459 29928.966797 133.101089 111026.710938 134.104568 7419.631348 135.080215 45878.558594 135.116562 40202.605469 136.075562 1917.197754 136.119568 2035.661621 137.059753 3227.900879 137.0961 12122.249023 137.132889 3076.359375 139.075531 2322.837402 141.05394 3401.385498 141.069778 73458.726562 141.089813 2181.959229 142.077118 7866.85791 143.08548 117133.164062 144.089645 3189.887207 145.065063 12302.387695 145.101074 114061.195312 146.104584 3489.276611 147.068985 3577.619873 147.080368 91716.726562 147.116714 66405.054688 147.12767 3400.678711 148.083633 3765.45166 148.120422 2302.158203 149.023193 76476.945312 149.096146 42707.40625 149.132431 26239.273438 150.02684 7252.806641 151.076294 2568.114502 151.111023 7227.58252 153.069672 3781.090088 153.090546 3355.581787 154.077286 3465.54248 155.085403 65868.210938 156.092224 3898.972168 157.065414 3552.033203 157.086792 6524.771973 157.101028 93977.804688 158.104645 2938.015625 159.080338 30393.927734 159.11676 69531.976562 160.120453 2999.730225 161.0961 23968.804688 161.132462 42857.519531 162.13559 2354.444092 163.074615 3298.30127 163.111542 17622.824219 163.148376 14694.142578 165.069839 7210.58252 165.090927 14158.967773 166.078171 2284.730713 167.033463 11950.536133 167.085449 34607.238281 167.107117 2131.223145 168.09343 3572.887207 169.101089 94616.40625 170.105103 6376.258301 171.080246 10088.488281 171.116684 76582.71875 172.121094 3366.905518 173.080948 8878.806641 173.096298 17014.289062 173.132446 55122.65625 174.135696 1694.157837 175.111771 26023.525391 175.147903 29587.953125 177.090714 2290.494873 177.127747 12328.959961 177.16362 4118.053223 178.077637 3154.714111 179.085342 18126.587891 179.10643 16823.417969 180.092041 1873.861572 181.10083 52187.875 181.118408 2016.931519 181.316269 1750.390503 182.108063 7118.298828 183.080734 2153.277344 183.116821 70777.578125 184.120224 2008.290405 185.096039 20265.556641 185.132523 44726.320312 187.111649 24789.458984 187.147919 55154.679688 188.151398 2742.333252 189.127625 15041.154297 189.163712 29058.521484 190.166412 1782.01355 191.085678 6640.638672 191.106796 1971.609009 191.142105 3259.780029 192.091309 6284.740723 193.101425 19872.029297 195.116577 39168.039062 197.095917 12277.255859 197.132355 46794.457031 198.136658 1912.751221 199.111389 21590.271484 199.148331 25021.300781 201.127029 20181.734375 201.163879 10494.798828 202.167313 2633.571533 203.142853 7074.964355 203.179337 3402.991211 205.101562 9501.34375 205.122314 3558.240967 206.109375 2603.314941 207.116806 26470.878906 209.096558 2077.17749 209.132248 38505.117188 210.136215 3669.054688 211.112701 3829.908203 211.147903 38178.578125 211.166702 2706.064941 212.153687 2809.932861 213.127319 11545.103516 213.163864 10601.825195 215.107269 3309.659424 215.14325 16035.818359 217.12114 2146.346191 217.159027 2484.478271 219.117188 15357.083984 221.133194 13598.800781 222.138824 2301.105957 223.112 2504.662109 223.148514 25494.236328 225.127762 20360.638672 225.163681 20882.777344 226.167847 2245.72876 227.142929 9414.998047 227.179092 4031.08252 229.123199 2455.883301 229.159302 8936.686523 231.137222 3218.759766 231.210358 3063.700928 233.131714 6903.044434 233.153976 3132.705566 235.14798 30931.123047 237.127701 8534.798828 237.164413 9191.573242 239.141464 2659.094971 241.158691 7348.854492 243.137375 8151.391602 247.148224 6791.890137 251.143036 6242.803711 251.179901 3141.882812 253.158997 14555.885742 255.210266 12163.083984 263.178375 3336.041504 265.157776 2073.321289 265.194855 20477.519531 267.175171 2000.742188 269.152618 2507.778076 269.226471 4008.918701 273.220734 14502.749023 279.172516 2598.225586 279.209045 3096.778809 281.189819 2422.031494 283.20575 2647.747803 285.185028 10172.685547 287.236298 34412.714844 289.195435 6340.960449 297.183105 1846.994263 307.204865 8593.712891 316.226654 6948.736328 325.216583 8106.038086 339.233459 3232.568359 346.273438 7549.621582 356.257904 2082.464844 357.243713 4118.136719 373.204376 17788.09375 374.21225 12990.826172 374.267395 5400.410156 391.217377 113134.703125 392.222961 75467.570312 392.279877 38159.5625 393.207977 16731.423828 393.266022 2543.168213 END IONS BEGIN IONS TITLE=CCMSLIB00016340777 PEPMASS=392.28 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C14:0 (delta mass:210.1985) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(26)24-21(23(27)28)18-19-14-16-20(25)17-15-19/h14-17,21,25H,2-13,18H2,1H3,(H,24,26)(H,27,28) INCHIAUX=JWVQCQGVVNUXFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340777 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340777 SCANS=2372 50.781883 2096.87207 55.054752 3208.98291 57.070343 54971.722656 61.260071 1384.871826 66.882408 1184.034424 67.054619 13410.373047 68.057915 1496.349609 69.07019 12208.40332 71.0858 45945.480469 74.096397 2025.851562 76.668869 1471.036743 79.32061 1457.287842 81.070091 22342.236328 83.085648 6035.116211 85.101227 25154.429688 91.054214 17521.457031 95.085526 42372.121094 97.101227 10245.798828 97.893372 1849.485718 99.080078 1556.06958 108.081039 1503.181763 109.10096 18738.779297 110.136795 1388.263428 111.116386 2247.678223 112.161888 1482.900146 119.049225 67827.976562 120.080658 1512.97522 123.043938 87243.34375 123.11673 9964.401367 136.075714 1253685.0 137.079178 47470.726562 147.044006 72354.617188 148.047302 2760.245117 165.054672 732291.625 166.05806 36318.289062 182.081207 1044394.625 183.084656 47907.875 184.073395 2714.140137 201.887863 2661.147217 211.205688 9175.914062 216.709763 1434.813599 264.268829 2029.557983 309.17215 19355.011719 310.176514 15822.211914 325.267273 1749.233276 327.183594 28631.273438 328.187256 21315.863281 335.40683 1868.26709 345.193512 1992.348389 346.27536 10960.62793 346.310822 1672.489624 349.150238 1984.384155 351.161346 23253.953125 352.164307 3031.061035 391.244568 2367.933594 392.27655 10405.34375 393.259338 24726.042969 END IONS BEGIN IONS TITLE=CCMSLIB00016340778 PEPMASS=392.291 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C16:1 (delta mass:236.2142) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C22H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(26)25-20(22(27)28)16-19-17-23-18-24-19/h14-15,17-18,20H,2-13,16H2,1H3,(H,23,24)(H,25,26)(H,27,28) INCHIAUX=AQJCANLARKILJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340778 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340778 SCANS=2373 51.626671 3727.984131 52.077141 3513.196777 55.054844 15676.598633 56.050011 6534.936523 57.070225 9644.600586 57.373238 3437.542969 61.176399 3751.789062 67.054619 11282.75293 69.070297 34108.445312 73.191032 3524.811279 75.871124 4842.38916 76.210442 3956.260986 79.054482 8216.788086 81.044182 6407.13916 81.069954 22914.0625 81.772034 6988.901367 82.052704 7281.152832 83.060501 56076.277344 83.085716 24329.728516 85.028427 21429.890625 93.044777 48654.359375 93.069977 9548.979492 95.060455 139140.640625 95.085632 23939.648438 97.064095 4927.580566 97.101372 8748.550781 104.96804 20609.566406 105.069878 9837.249023 105.971489 4751.492188 106.049828 5149.974121 107.085594 9727.426758 109.101082 6965.589844 110.07135 3780947.0 111.074188 5153.691406 112.086937 27146.283203 112.383286 4393.569336 116.049614 4498.706055 117.070557 4691.227051 119.085228 5168.820312 120.08062 4511.166504 121.101105 11899.042969 122.97879 9929.308594 126.022346 6195.219238 135.116333 8436.924805 138.06604 18891.892578 139.050781 4939.737305 156.076935 2784349.75 170.491959 4789.005371 177.497345 5654.941895 238.347321 10030.308594 319.309021 6898.116211 330.290527 11215.742188 346.285431 143625.375 346.318939 7423.049805 351.648438 6310.222656 374.211548 23151.626953 374.279694 68322.125 392.223541 105544.8125 392.29068 802457.125 393.294739 5091.634766 END IONS BEGIN IONS TITLE=CCMSLIB00016340779 PEPMASS=392.291 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C16:1 (delta mass:236.2143) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C22H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(26)25-20(22(27)28)16-19-17-23-18-24-19/h14-15,17-18,20H,2-13,16H2,1H3,(H,23,24)(H,25,26)(H,27,28) INCHIAUX=AQJCANLARKILJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340779 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340779 SCANS=2374 79.054741 8540.371094 81.033905 1561.369629 81.070488 23938.900391 82.073883 1763.292847 83.049713 9268.856445 83.060844 13987.277344 83.086189 12248.485352 85.028908 2071.455078 85.065384 12569.28418 91.054619 11514.463867 93.045059 10992.538086 93.070358 33195.847656 94.073952 2261.06665 95.049683 15287.264648 95.060799 19906.111328 95.085938 26857.3125 96.089447 2234.027588 97.065308 11521.5625 97.101707 11540.216797 99.044449 23478.582031 99.08078 18120.138672 101.059937 3097.237793 105.070328 16300.424805 107.049408 2442.359863 107.085815 31415.978516 108.088928 1880.203125 109.065384 17685.933594 109.101555 23801.945312 110.071571 590137.0 111.068314 4916.896484 111.074837 31588.068359 111.08136 13301.374023 112.087212 5711.45752 113.059929 2851.137939 113.09642 5297.976562 114.265045 1326.205322 117.054794 10443.220703 117.070213 7529.525391 119.085655 18253.300781 120.088669 1640.064819 121.064766 8142.883789 121.101425 22030.787109 122.104744 1630.306519 123.041801 24940.945312 123.080505 18335.898438 123.116898 9344.859375 125.059875 6585.50293 125.096268 29933.21875 126.052605 32054.283203 126.100044 2251.275391 127.075615 12506.285156 127.111923 11894.416992 129.069565 1532.356445 131.085587 7654.020508 133.064392 1614.821167 133.085907 1631.722534 133.10112 16010.957031 134.096069 1962.562744 135.080444 18052.822266 135.116791 9894.071289 137.059219 2843.853516 137.09581 11973.139648 137.131973 3099.080566 138.066132 5221.629883 139.050064 2379.04541 139.075424 5323.131836 139.111603 6468.08252 141.090881 10834.419922 142.938538 9343.838867 143.085541 2986.857666 143.106201 2568.280518 145.101181 23749.035156 147.07991 6648.130371 147.117203 12867.726562 149.0233 293927.21875 149.095535 14023.094727 149.133163 3287.227295 150.014496 2550.343994 150.026718 69065.96875 150.100067 1892.916138 151.028412 7685.896973 151.075363 5734.029785 151.111755 11835.745117 153.090729 8718.166992 155.10643 7406.150879 156.076721 436902.03125 157.080673 27605.341797 157.100159 9459.250977 159.080276 2201.857666 159.116837 10676.168945 161.095673 9143.891602 161.132843 5769.251953 163.073807 7919.653809 163.111374 18548.109375 165.090698 13231.06543 165.127197 8780.96582 167.033798 32573.023438 167.068588 2903.566162 167.106537 9633.959961 168.036896 6027.576172 169.100784 2781.506592 171.117035 8024.200684 173.0961 6013.938965 173.117752 3136.120117 173.131821 4680.256836 175.075439 1987.011841 175.096878 2142.20166 175.111526 7509.472656 175.148117 3244.077637 175.671982 1435.877319 177.090637 5874.043457 177.127029 2308.861084 179.070908 1541.861572 179.106903 5671.827148 181.122055 5807.080566 183.101135 6816.14502 183.116013 2665.098877 183.138687 1912.789307 185.097839 1694.520996 185.132996 2588.672852 187.111633 2934.309082 187.148148 2251.820801 189.111679 1879.834229 189.127121 6093.571289 189.164352 2068.401855 191.105804 2824.731689 191.142792 5341.126953 193.122498 5470.665039 193.1586 2818.206299 195.101593 1754.111816 197.132477 1479.03125 198.084946 2702.761475 199.148468 1873.790039 201.128799 3077.025635 201.148422 12293.380859 201.164444 1909.022095 203.108109 2003.36499 203.143967 2104.093506 205.123154 10802.264648 205.158051 1749.506592 207.059814 1677.759644 207.100128 2629.1875 207.138046 7282.033203 208.135468 1627.398071 209.116287 6730.306641 209.153305 2560.050049 211.149353 1832.350708 213.111664 4909.670898 213.163345 1939.431519 217.121918 1369.342163 217.141357 2369.759766 217.160156 1914.066895 219.137497 5586.146973 221.153885 2635.786377 223.132339 6877.521484 227.127228 19093.1875 228.12973 1477.355469 229.1604 1699.728516 231.120605 1824.868774 231.140823 1888.552979 236.128922 1558.536255 247.169693 2324.029785 249.146713 4975.175293 250.146362 1420.330688 259.130615 2018.204102 259.168945 1445.078613 268.263245 16098.060547 269.208496 2382.501221 275.200775 2903.839111 277.142029 4792.38623 277.178711 1862.657959 277.21524 2420.22583 279.154022 1736.252075 289.147034 2939.749268 290.245453 31256.884766 291.247498 1758.027954 293.211456 2424.729248 298.180023 5203.098633 309.804779 1515.117798 311.126038 34057.445312 312.128204 1671.307861 313.234619 172854.703125 314.238068 27618.363281 316.188934 1481.332275 316.642517 1453.677246 335.30307 36245.652344 336.30722 2728.413574 346.243744 2407.476807 346.285522 26035.511719 347.287842 7401.704102 348.218536 1938.681396 353.136688 6816.6875 357.23822 6888.550781 374.233276 4846.347656 374.278137 13133.581055 375.211273 3684.725098 375.252136 6523.26416 375.291077 2732.052979 376.250153 2106.491699 377.239319 2989.721191 392.289948 183929.09375 393.222076 79014.53125 393.306274 100582.414062 394.219604 12232.920898 394.266296 15794.119141 394.312286 10923.680664 END IONS BEGIN IONS TITLE=CCMSLIB00016340780 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:3 (delta mass:260.2135) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h14-19,21-22H,4-13,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=KLGFNHYJVQYZTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340780 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340780 SCANS=2375 80.94838 6781.186523 86.096985 10410.769531 103.15226 1750.036499 119.185402 1743.360352 132.102051 11080.111328 149.023163 1860.154297 160.665985 1694.578247 202.962128 1903.437744 287.285553 2165.186768 END IONS BEGIN IONS TITLE=CCMSLIB00016340781 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:3 (delta mass:260.2135) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h14-19,21-22H,4-13,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=KLGFNHYJVQYZTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340781 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340781 SCANS=2376 79.054901 33864.867188 81.070396 87184.734375 83.086159 10841.824219 85.065147 8810.080078 85.101501 6696.833496 85.731987 3785.898193 86.096931 2941126.25 88.112541 60185.476562 91.054588 8520.641602 93.070236 62177.832031 95.085976 91262.75 95.29493 4286.664062 97.101578 7029.553223 99.081009 8603.561523 105.070099 24152.789062 107.085777 67729.164062 109.101524 74064.210938 111.080437 4262.525391 113.096375 8848.697266 113.132935 8006.76709 117.070084 8150.198242 119.08593 38223.902344 121.101234 103590.890625 123.116806 60022.714844 125.096146 8000.808105 131.085587 47026.355469 132.101913 4390008.5 133.100967 44416.265625 135.080856 4841.520996 135.11673 108112.84375 137.096451 6056.54541 137.132401 29716.015625 145.101135 43313.519531 147.116699 61263.949219 149.023285 374166.625 149.132446 87589.984375 150.026581 201900.703125 151.148071 10866.580078 159.116547 54319.683594 161.132187 58145.34375 163.147675 89253.8125 167.033798 95052.992188 168.037338 42131.785156 173.132721 62240.167969 175.147781 33085.023438 177.163666 93458.914062 179.143066 6173.069336 187.147583 46310.945312 191.142731 8734.939453 191.179977 6037.427734 201.163162 19139.333984 205.195389 6044.788574 215.179367 11240.501953 217.194077 9758.104492 219.174133 7346.761719 224.200562 9556.150391 228.16037 8586.379883 233.225632 22001.275391 236.200394 8326.398438 241.195053 8264.183594 242.174866 8050.701172 243.210526 178888.84375 248.202087 5177.825684 255.209961 5991.376953 256.191162 24687.179688 259.205078 25554.96875 261.220795 407037.21875 262.216248 7152.847168 264.233551 5776.772461 268.191284 6127.853516 270.205902 27272.621094 273.220612 11003.390625 276.23172 20936.517578 282.207825 8336.023438 284.221405 27836.71875 290.247498 25710.765625 296.221344 10681.96875 298.239014 18628.142578 308.223694 6912.01709 310.236511 6399.703613 322.240326 6029.942871 329.283447 27285.996094 336.252869 6983.344238 346.309937 588171.625 356.266174 6731.916992 374.306244 66160.140625 392.315399 876665.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016340782 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:3 (delta mass:260.2136) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h14-19,21-22H,4-13,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=KLGFNHYJVQYZTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340782 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340782 SCANS=2377 74.253273 0.0 74.253883 0.0 74.254486 0.0 79.048683 0.0 79.049355 0.0 79.050018 0.0 79.054016 184596.78125 79.058632 0.0 79.059296 0.0 79.059959 0.0 80.052742 0.0 80.053421 0.0 80.0541 0.0 80.057495 9785.246094 80.060883 0.0 80.061562 0.0 80.062241 0.0 81.061562 0.0 81.062256 0.0 81.062943 0.0 81.063637 0.0 81.065025 11533.602539 81.069878 351789.875 81.074707 0.0 81.075394 0.0 81.076088 0.0 82.068405 0.0 82.069115 0.0 82.069817 0.0 82.072639 12455.973633 82.076157 0.0 82.076859 0.0 82.077568 0.0 83.044579 0.0 83.045296 0.0 83.046013 0.0 83.048889 6917.720215 83.051865 0.0 83.052582 0.0 83.053299 0.0 83.079872 0.0 83.080589 0.0 83.081306 0.0 83.085617 61783.433594 83.089081 0.0 83.089798 0.0 83.090515 0.0 83.091232 0.0 85.059578 0.0 85.060326 0.0 85.061066 0.0 85.064789 16618.261719 85.068542 0.0 85.06929 0.0 85.070038 0.0 85.094597 0.0 85.095345 0.0 85.096092 0.0 85.101303 130584.46875 85.105759 0.0 85.106499 0.0 85.107246 0.0 86.086769 0.0 86.087524 0.0 86.088287 0.0 86.096619 6584918.5 86.104164 0.0 86.104919 0.0 86.105682 0.0 86.106438 0.0 86.107193 0.0 86.107956 0.0 86.108711 0.0 86.109467 0.0 86.110229 0.0 86.110985 0.0 86.11174 0.0 86.112503 0.0 86.113258 0.0 86.114014 0.0 86.114777 0.0 86.115532 0.0 86.116287 0.0 86.11705 0.0 86.117805 0.0 86.118568 0.0 86.119316 0.0 86.120071 0.0 86.120827 0.0 86.12159 0.0 87.087883 0.0 87.088654 0.0 87.089424 0.0 87.094048 22345.736328 87.099396 373104.5625 87.105621 0.0 87.106392 0.0 87.107162 0.0 88.105827 0.0 88.106613 0.0 88.107399 0.0 88.112106 70664.539062 88.116837 0.0 88.117622 0.0 88.118408 0.0 89.051605 0.0 89.052399 0.0 89.0532 0.0 89.059578 486208.125 89.064308 6419.754395 89.066582 0.0 89.067375 0.0 89.068176 0.0 91.046852 0.0 91.047676 0.0 91.0485 0.0 91.054268 122064.898438 91.059303 0.0 91.060127 0.0 91.060951 0.0 92.052299 0.0 92.053139 0.0 92.05397 0.0 92.057327 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99.08548 0.0 99.086418 0.0 99.087357 0.0 99.110748 0.0 99.111679 0.0 99.112617 0.0 99.117302 9560.203125 99.121048 0.0 99.121986 0.0 99.122917 0.0 104.045959 0.0 104.046967 0.0 104.047974 0.0 104.053009 10311.164062 104.057076 0.0 104.058083 0.0 104.05909 0.0 105.058006 0.0 105.059029 0.0 105.060043 0.0 105.06311 10645.606445 105.070297 188600.359375 105.076385 0.0 105.0774 0.0 105.078423 0.0 106.066177 0.0 106.067215 0.0 106.068253 0.0 106.073433 9161.933594 106.077568 0.0 106.078606 0.0 106.079643 0.0 107.061607 0.0 107.06266 0.0 107.063713 0.0 107.070015 45962.472656 107.075294 0.0 107.076347 0.0 107.0774 0.0 107.085808 307060.90625 107.092079 0.0 107.093132 0.0 107.094185 0.0 108.080711 0.0 108.081779 0.0 108.082848 0.0 108.088173 26694.568359 108.09462 0.0 108.09568 0.0 108.096748 0.0 109.056137 0.0 109.057213 0.0 109.058296 0.0 109.064781 42250.167969 109.07016 0.0 109.071243 0.0 109.072319 0.0 109.091774 0.0 109.09285 0.0 109.093933 0.0 109.101501 213913.875 109.107994 0.0 109.109077 0.0 109.110161 0.0 110.097343 0.0 110.098442 0.0 110.099533 0.0 110.105011 12089.259766 110.10939 0.0 110.110481 0.0 110.11158 0.0 111.072433 0.0 111.07354 0.0 111.074654 0.0 111.080208 14295.597656 111.085754 0.0 111.086868 0.0 111.087982 0.0 111.109085 0.0 111.110191 0.0 111.111305 0.0 111.116859 26010.535156 111.122398 0.0 111.123512 0.0 111.124619 0.0 113.088112 0.0 113.089249 0.0 113.090393 0.0 113.0961 11545.911133 113.100662 0.0 113.101799 0.0 113.102943 0.0 113.124626 0.0 113.125763 0.0 113.126907 0.0 113.13147 8493.271484 113.137115 0.0 113.13826 0.0 113.139404 0.0 117.060219 0.0 117.061417 0.0 117.062622 0.0 117.069832 55035.144531 117.077232 0.0 117.07843 0.0 117.079636 0.0 119.074272 0.0 119.075508 0.0 119.076736 0.0 119.085365 222652.25 119.093925 0.0 119.095154 0.0 119.09639 0.0 120.080078 0.0 120.081329 0.0 120.082573 0.0 120.088821 16095.189453 120.095055 0.0 120.096298 0.0 120.097549 0.0 121.05452 0.0 121.055786 0.0 121.057045 0.0 121.064629 45122.214844 121.070992 0.0 121.072258 0.0 121.073517 0.0 121.088684 0.0 121.089951 0.0 121.091209 0.0 121.101326 362227.0625 121.110123 0.0 121.111382 0.0 121.112648 0.0 122.089478 0.0 122.090759 0.0 122.092041 0.0 122.09716 8519.672852 122.104836 37848.171875 122.111229 0.0 122.112511 0.0 122.113792 0.0 123.071693 0.0 123.07299 0.0 123.074287 0.0 123.080765 12907.099609 123.085876 0.0 123.087166 0.0 123.088463 0.0 123.105309 0.0 123.106598 0.0 123.107895 0.0 123.116966 108950.445312 123.124863 0.0 123.126152 0.0 123.127449 0.0 125.086678 0.0 125.088005 0.0 125.089333 0.0 125.09597 14237.905273 125.102592 0.0 125.10392 0.0 125.105247 0.0 127.177338 0.0 127.178696 0.0 127.180054 0.0 127.185501 6986.063477 127.190926 0.0 127.192291 0.0 127.193649 0.0 129.061783 0.0 129.063171 0.0 129.06456 0.0 129.070129 8012.108887 129.076019 0.0 129.077408 0.0 129.078796 0.0 131.072708 0.0 131.074127 0.0 131.075546 0.0 131.08551 175954.21875 131.093765 0.0 131.0952 0.0 131.096619 0.0 132.002533 0.0 132.003983 0.0 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151.138748 0.0 151.140503 0.0 151.147552 7319.963867 151.154968 0.0 151.156723 0.0 151.158493 0.0 157.086395 0.0 157.088257 0.0 157.090118 0.0 157.101334 88324.085938 157.112259 0.0 157.11412 0.0 157.115997 0.0 158.095673 0.0 158.097549 0.0 158.099442 0.0 158.106979 11458.200195 158.116409 0.0 158.118286 0.0 158.120178 0.0 159.069305 0.0 159.071198 0.0 159.073105 0.0 159.080719 8251.958008 159.088669 0.0 159.090576 0.0 159.092484 0.0 159.100082 0.0 159.10199 0.0 159.103897 0.0 159.117218 190588.59375 159.128311 0.0 159.130219 0.0 159.132111 0.0 160.107666 0.0 160.109589 0.0 160.111511 0.0 160.119202 11267.226562 160.128815 0.0 160.130737 0.0 160.13266 0.0 161.082535 0.0 161.084473 0.0 161.086411 0.0 161.0961 33283.023438 161.105911 0.0 161.107849 0.0 161.109787 0.0 161.115601 0.0 161.117538 0.0 161.119492 0.0 161.133072 116031.226562 161.144592 0.0 161.14653 0.0 161.148483 0.0 162.123077 0.0 162.125046 0.0 162.126999 0.0 162.134827 12137.079102 162.144623 0.0 162.146576 0.0 162.148529 0.0 163.09668 0.0 163.098648 0.0 163.100616 0.0 163.110504 30671.460938 163.122696 0.0 163.124664 0.0 163.126648 0.0 163.132568 0.0 163.134552 0.0 163.13652 0.0 163.148376 91942.046875 163.157974 0.0 163.159958 0.0 163.161926 0.0 163.16391 0.0 164.136932 0.0 164.138931 0.0 164.140915 0.0 164.150894 12034.679688 164.160858 0.0 164.162842 0.0 164.164841 0.0 169.085037 0.0 169.087128 0.0 169.089218 0.0 169.09964 33576.339844 169.112564 0.0 169.114655 0.0 169.116745 0.0 171.099091 0.0 171.101212 0.0 171.103333 0.0 171.116074 62650.167969 171.128448 0.0 171.130569 0.0 171.13269 0.0 173.083725 0.0 173.085892 0.0 173.088043 0.0 173.096695 8278.416016 173.105667 0.0 173.107834 0.0 173.109985 0.0 173.114319 0.0 173.11647 0.0 173.118637 0.0 173.131592 136531.484375 173.146378 0.0 173.148544 0.0 173.150711 0.0 174.120804 0.0 174.122986 0.0 174.125168 0.0 174.136063 12638.251953 174.146957 0.0 174.149139 0.0 174.151321 0.0 174.886093 0.0 174.88829 0.0 174.890488 0.0 174.899261 7193.463379 174.908035 0.0 174.910233 0.0 174.91243 0.0 175.094696 0.0 175.096893 0.0 175.099091 0.0 175.112274 24388.345703 175.123306 0.0 175.125519 0.0 175.127716 0.0 175.129913 0.0 175.132111 0.0 175.134308 0.0 175.147491 81996.5625 175.160629 0.0 175.162827 0.0 175.165039 0.0 176.136612 0.0 176.13884 0.0 176.141052 0.0 176.152145 12725.626953 176.163223 0.0 176.165436 0.0 176.167664 0.0 177.093948 0.0 177.096176 0.0 177.098419 0.0 177.111832 56143.800781 177.127487 24339.445312 177.139038 0.0 177.141266 0.0 177.143509 0.0 177.145737 0.0 177.14798 0.0 177.150208 0.0 177.163635 100692.484375 177.176682 0.0 177.178925 0.0 177.181152 0.0 179.129913 0.0 179.132187 0.0 179.13446 0.0 179.143555 8896.219727 179.152649 0.0 179.154922 0.0 179.157196 0.0 181.085571 0.0 181.087891 0.0 181.090195 0.0 181.099442 8466.469727 181.108734 0.0 181.111038 0.0 181.113358 0.0 183.099335 0.0 183.101685 0.0 183.104034 0.0 183.115784 44018.894531 183.129883 0.0 183.132233 0.0 183.134583 0.0 185.113358 0.0 185.115753 0.0 185.118149 0.0 185.132477 28872.328125 185.144424 0.0 185.146805 0.0 185.1492 0.0 187.095261 0.0 187.097687 0.0 187.100113 0.0 187.112244 16470.126953 187.124146 0.0 187.126572 0.0 187.128998 0.0 187.131424 0.0 187.148422 100891.234375 187.163239 0.0 187.165665 0.0 187.168091 0.0 188.136093 0.0 188.138535 0.0 188.140991 0.0 188.150772 12445.12207 188.16301 0.0 188.165451 0.0 188.167908 0.0 191.125641 0.0 191.128159 0.0 191.130661 0.0 191.143188 10764.620117 191.153488 0.0 191.155991 0.0 191.158493 0.0 195.099136 0.0 195.10173 0.0 195.104309 0.0 195.122406 431239.28125 195.140274 0.0 195.142853 0.0 195.145447 0.0 197.112457 0.0 197.115082 0.0 197.117706 0.0 197.130829 28316.890625 197.146576 0.0 197.1492 0.0 197.151825 0.0 199.128006 0.0 199.130676 0.0 199.133331 0.0 199.146667 14769.261719 199.159988 0.0 199.162659 0.0 199.165314 0.0 201.142151 0.0 201.144867 0.0 201.147568 0.0 201.163803 46983.113281 201.17749 0.0 201.180206 0.0 201.182907 0.0 203.126755 0.0 203.129501 0.0 203.132248 0.0 203.143234 7437.899414 203.154221 0.0 203.156967 0.0 203.159714 0.0 205.140717 0.0 205.143509 0.0 205.146286 0.0 205.15744 14203.705078 205.171371 0.0 205.174149 0.0 205.176941 0.0 209.110306 0.0 209.113174 0.0 209.116043 0.0 209.133255 26679.601562 209.147583 0.0 209.150452 0.0 209.15332 0.0 211.129715 0.0 211.132614 0.0 211.135529 0.0 211.147171 7972.518066 211.158981 0.0 211.161896 0.0 211.164795 0.0 215.221527 0.0 215.224518 0.0 215.227509 0.0 215.239487 8046.154297 215.251465 0.0 215.254471 0.0 215.257462 0.0 217.172379 0.0 217.175415 0.0 217.178452 0.0 217.193634 26197.689453 217.211838 0.0 217.214874 0.0 217.217911 0.0 221.113968 0.0 221.117096 0.0 221.120209 0.0 221.13269 8975.108398 221.145157 0.0 221.14827 0.0 221.151398 0.0 224.180008 0.0 224.183197 0.0 224.186371 0.0 224.199112 25195.158203 224.218216 0.0 224.221405 0.0 224.224594 0.0 225.112579 0.0 225.115784 0.0 225.118988 0.0 225.138214 39356.9375 225.160645 7577.494629 225.173462 0.0 225.176666 0.0 225.179871 0.0 226.121933 0.0 226.125153 0.0 226.128372 0.0 226.144501 36123.054688 226.163864 0.0 226.167084 0.0 226.170319 0.0 227.903061 0.0 227.906326 0.0 227.909576 0.0 227.922638 8423.087891 227.935623 0.0 227.938889 0.0 227.942154 0.0 233.16835 0.0 233.171722 0.0 233.17511 0.0 233.188614 10155.673828 233.205505 0.0 233.208878 0.0 233.225769 14971.271484 233.242661 0.0 233.246033 0.0 233.24942 0.0 238.192322 0.0 238.195816 0.0 238.199295 0.0 238.216736 9566.548828 238.230682 0.0 238.234177 0.0 238.237656 0.0 241.169907 0.0 241.173462 0.0 241.177017 0.0 241.194778 13749.878906 241.208984 0.0 241.21254 0.0 241.216095 0.0 242.153397 0.0 242.156982 0.0 242.160553 0.0 242.17485 11926.223633 242.193039 0.0 242.196609 0.0 242.20018 0.0 243.179199 0.0 243.1828 0.0 243.186401 0.0 243.211578 164933.5625 243.232788 0.0 243.236389 0.0 243.23999 0.0 244.189117 0.0 244.192749 0.0 244.196365 0.0 244.214462 26416.619141 244.232559 0.0 244.236176 0.0 244.239792 0.0 251.157455 0.0 251.16124 0.0 251.165009 0.0 251.180115 8274.240234 251.195206 0.0 251.19899 0.0 251.202759 0.0 256.161804 0.0 256.16568 0.0 256.169586 0.0 256.189026 12675.637695 256.204498 0.0 256.208405 0.0 256.21228 0.0 259.174713 0.0 259.17865 0.0 259.182617 0.0 259.20636 32628.261719 259.226654 0.0 259.230621 0.0 259.234558 0.0 261.181458 0.0 261.185455 0.0 261.189453 0.0 261.221497 343372.1875 261.249298 0.0 261.253296 0.0 261.257294 0.0 262.193085 0.0 262.197113 0.0 262.201141 0.0 262.225311 78488.195312 262.249207 0.0 262.253235 0.0 262.257263 0.0 264.20578 0.0 264.209839 0.0 264.213928 0.0 264.230225 8461.026367 264.24649 0.0 264.25058 0.0 264.254639 0.0 273.186401 0.0 273.190704 0.0 273.194977 0.0 273.220673 26627.818359 273.242004 0.0 273.246277 0.0 273.250549 0.0 290.20929 0.0 290.213989 0.0 290.218689 0.0 290.246826 41917.90625 290.270172 0.0 290.274872 0.0 290.279572 0.0 296.519104 0.0 296.523926 0.0 296.528778 0.0 296.548157 7716.494629 296.567505 0.0 296.572327 0.0 296.577179 0.0 311.235748 0.0 311.240936 0.0 311.246155 0.0 311.272217 9152.598633 311.293488 0.0 311.298706 0.0 311.303925 0.0 322.227051 0.0 322.232544 0.0 322.238037 0.0 322.265472 36972.71875 322.29837 0.0 322.303864 0.0 322.309357 0.0 329.241547 0.0 329.247223 0.0 329.252899 0.0 329.281219 26397.582031 329.310791 0.0 329.316467 0.0 329.322113 0.0 346.25119 0.0 346.257294 0.0 346.263397 0.0 346.312286 218027.234375 346.350128 0.0 346.356232 0.0 346.362366 0.0 347.262909 0.0 347.269043 0.0 347.275177 0.0 347.318146 69112.632812 347.347015 0.0 347.353149 0.0 347.359283 0.0 350.232422 0.0 350.238647 0.0 350.244873 0.0 350.269745 8960.443359 350.294617 0.0 350.300842 0.0 350.307037 0.0 361.234375 0.0 361.240875 0.0 361.247406 0.0 361.273438 9039.462891 361.29953 0.0 361.30603 0.0 361.312561 0.0 375.253448 0.0 375.260345 0.0 375.267242 0.0 375.29483 8058.150391 375.322418 0.0 375.329315 0.0 375.336212 0.0 377.240173 0.0 377.247131 0.0 377.254089 0.0 377.274933 8014.769043 377.324341 210901.875 377.372284 0.0 377.379242 0.0 377.386169 0.0 392.232849 0.0 392.240204 0.0 392.247559 0.0 392.269684 10937.818359 392.315308 217773.90625 392.358124 0.0 392.365509 0.0 392.372864 0.0 393.162903 0.0 393.170288 0.0 393.177673 0.0 393.222046 41723.542969 393.262787 0.0 393.270172 0.0 393.32196 66928.273438 393.355225 0.0 393.36264 0.0 393.370026 0.0 394.274445 0.0 394.28186 0.0 394.289276 0.0 394.326416 16612.222656 394.363556 0.0 394.371002 0.0 394.378418 0.0 404.169983 0.0 404.177704 0.0 404.185425 0.0 404.216248 6991.810059 404.24707 0.0 404.254791 0.0 404.262512 0.0 424.232422 0.0 424.240723 0.0 424.249023 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340783 PEPMASS=392.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:3 (delta mass:260.2154) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h14-19,21-22H,4-13,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=KLGFNHYJVQYZTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340783 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340783 SCANS=2378 86.096603 2064.0 87.097687 253.0 91.050674 120.0 93.07106 256.0 95.083984 114.0 105.069542 109.0 107.085777 288.0 109.101257 282.0 117.069458 98.0 119.085274 150.0 121.101295 240.0 131.085678 371.0 132.062881 93.0 132.10173 2260.0 133.101791 196.0 135.116516 179.0 145.102615 121.0 147.117065 145.0 149.132492 202.0 161.132935 143.0 163.148926 103.0 173.135544 127.0 177.165649 76.0 261.221924 276.0 267.162079 200.0 285.174866 555.0 286.174103 115.0 303.184631 2269.0 304.189514 184.0 321.193268 481.0 346.309662 106.0 392.308502 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340784 PEPMASS=393.275 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Asparagine-C18:3 (delta mass:260.2145) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC(=O)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C22H36N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-19(22(27)28)18-20(23)25/h12-17,19H,2-11,18H2,1H3,(H2,23,25)(H,24,26)(H,27,28) INCHIAUX=CMIKGKKDDLBNTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340784 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340784 SCANS=2379 53.408337 6252.308105 55.055321 9150.003906 56.509701 7932.005371 57.070858 14775.00293 60.303947 6661.104004 62.831207 7474.973145 67.055183 85626.1875 69.07074 30218.595703 70.029594 41133.160156 74.024529 62646.496094 76.115623 7698.061523 79.055031 47662.460938 81.070717 122125.859375 83.086311 9076.295898 87.056099 316983.53125 88.040054 309883.625 91.054947 29024.669922 93.070518 56947.046875 95.086197 112409.101562 99.009438 8518.357422 105.070396 15957.201172 107.08606 23352.173828 109.101418 51610.804688 116.034691 57626.34375 119.085823 10237.427734 121.10154 36075.902344 123.117142 30204.121094 131.085648 12902.834961 133.06105 497553.03125 133.101227 15682.012695 135.117081 34094.171875 147.117081 13922.952148 149.132568 16135.729492 155.010635 10180.040039 161.133911 8952.204102 163.148727 12099.212891 164.255447 8187.365723 173.132965 10196.067383 187.14798 8675.832031 193.244797 8631.699219 195.407089 8196.09082 243.211655 10626.967773 261.220428 43642.425781 272.882874 8395.967773 313.217194 13495.788086 330.243713 17996.125 348.256836 12278.260742 350.673279 9951.517578 355.96991 9352.318359 358.238403 9880.584961 376.24881 58868.457031 393.276764 15158.912109 END IONS BEGIN IONS TITLE=CCMSLIB00016340785 PEPMASS=394.305 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C16:0 (delta mass:238.2283) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C22H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(26)25-20(22(27)28)16-19-17-23-18-24-19/h17-18,20H,2-16H2,1H3,(H,23,24)(H,25,26)(H,27,28) INCHIAUX=XHUZOURAPKCNRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340785 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340785 SCANS=2380 101.178856 2920.088379 107.085602 4676.209961 108.257584 3055.95166 109.101364 6347.586426 110.07148 2741970.75 111.080887 3361.018066 112.087288 14173.574219 121.100754 3119.664062 123.116806 3383.476807 126.055077 4372.209961 138.066193 15085.131836 139.049667 3566.249023 147.117371 4470.260742 150.027344 5265.217773 156.076645 2453181.5 238.314713 3148.98584 243.697952 4440.716797 332.305756 14549.894531 348.300171 93436.015625 348.695129 3095.086182 351.159729 4512.256348 353.197876 4836.893066 371.18222 24094.216797 376.294159 23504.162109 391.333557 3684.629883 394.217865 7471.352539 394.263031 158133.078125 394.307159 222339.1875 408.080078 5321.766602 END IONS BEGIN IONS TITLE=CCMSLIB00016340786 PEPMASS=394.306 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C16:0 (delta mass:238.2288) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C22H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(26)25-20(22(27)28)16-19-17-23-18-24-19/h17-18,20H,2-16H2,1H3,(H,23,24)(H,25,26)(H,27,28) INCHIAUX=XHUZOURAPKCNRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340786 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340786 SCANS=2381 51.617008 873.17926 53.883289 896.421021 63.936348 980.740967 70.3032 992.189514 76.91909 1318.570679 80.874931 1233.218994 96.897102 1082.093994 108.702759 1251.770142 110.07119 20456.154297 143.758957 1124.307129 150.026306 1720.628296 156.076645 15629.996094 188.027893 1186.886108 206.065933 1105.536621 217.147018 1239.531616 220.745255 1153.196167 394.303558 4332.911621 END IONS BEGIN IONS TITLE=CCMSLIB00016340787 PEPMASS=394.306 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C16:0 (delta mass:238.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C22H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(26)25-20(22(27)28)16-19-17-23-18-24-19/h17-18,20H,2-16H2,1H3,(H,23,24)(H,25,26)(H,27,28) INCHIAUX=XHUZOURAPKCNRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340787 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340787 SCANS=2382 52.151947 824.234985 53.412815 852.731689 59.413631 1045.337158 59.721809 927.416565 80.947746 1346.86145 98.075829 1086.995239 99.422401 1099.788086 110.071266 26685.757812 125.183807 1298.663818 149.023865 1496.528931 156.076721 15307.956055 191.051468 1317.407959 197.734695 1257.440552 215.338028 1116.458374 228.794785 1288.593018 240.689194 1198.765991 284.507965 1505.719727 306.018951 1238.132935 344.413177 1129.334351 394.305695 2519.193604 END IONS BEGIN IONS TITLE=CCMSLIB00016340788 PEPMASS=394.307 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C16:0 (delta mass:238.2306) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C22H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(26)25-20(22(27)28)16-19-17-23-18-24-19/h17-18,20H,2-16H2,1H3,(H,23,24)(H,25,26)(H,27,28) INCHIAUX=XHUZOURAPKCNRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340788 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340788 SCANS=2383 79.054848 9337.25 79.151093 1176.670654 81.034027 2332.074707 81.070465 29761.792969 82.052795 1674.094116 82.073914 1593.53125 83.049858 10697.401367 83.06076 11788.451172 83.086044 16577.166016 85.02903 9864.764648 85.065277 16573.554688 85.101524 11779.703125 86.096939 1919.235107 87.044662 2119.042969 89.060059 20808.931641 91.054642 8308.56543 93.045044 11308.725586 93.070427 25390.806641 95.049706 13450.498047 95.060913 16711.453125 95.08593 33276.726562 96.089333 1631.306396 97.065201 28300.492188 97.101692 13895.609375 99.044472 17985.181641 99.080788 19289.572266 99.340096 1407.344116 101.060028 5154.551758 103.039429 1366.171021 105.033745 8730.375 105.070183 15311.893555 107.049255 2000.309326 107.08577 32652.701172 108.089264 2305.586426 109.065178 18445.498047 109.101494 27522.462891 110.071556 533087.1875 111.04435 5929.734375 111.068245 3976.547119 111.074867 29874.175781 111.080963 9069.381836 111.253891 1671.439819 112.087173 3153.350098 113.059769 2462.009521 113.096275 2741.295898 115.075645 12927.635742 115.086472 4916.450195 116.070702 1758.475952 117.070145 4752.060547 119.085762 18522.154297 121.065102 8939.533203 121.101418 22179.699219 122.104576 1706.912842 123.042274 5628.195312 123.080559 19820.160156 123.116776 10477.94043 125.059906 7032.189941 125.096153 41233.363281 126.099083 4820.585449 127.075424 12354.456055 127.111572 12445.366211 129.069611 1456.524536 131.085403 8976.535156 133.086044 16073.286133 133.101227 18476.732422 134.104935 1458.710938 135.080383 16326.850586 135.11702 16232.116211 137.058975 1968.491821 137.096024 12930.832031 137.132324 3114.554932 138.06636 1441.213745 139.05014 2279.399658 139.075256 7925.734375 139.111649 12026.436523 141.091003 3061.805176 143.085297 5528.279297 143.106674 2897.901123 145.101013 16552.310547 146.104248 1447.942139 147.080154 2670.177246 147.116791 16768.283203 149.022888 1593.914917 149.059723 17275.755859 149.096237 15241.397461 149.132431 13860.0625 150.026215 1426.540039 150.135849 1548.309937 151.028625 1335.241211 151.075333 5778.867676 151.111771 16864.630859 152.115997 1830.059082 153.090942 13048.636719 153.127014 1911.505615 155.106567 11084.530273 156.076706 422832.21875 157.080566 24867.828125 157.101074 7101.821289 159.08049 2547.452393 159.116776 11083.736328 161.096039 8654.133789 161.132614 10157.529297 162.099991 1457.638916 163.074051 6277.904297 163.111847 14360.271484 163.148315 2771.062256 165.090836 9034.494141 165.127899 11684.129883 167.069733 1976.574951 167.106461 9315.725586 167.142715 1997.866089 169.085632 1967.526123 171.102982 1510.932251 171.116928 6698.072754 173.09613 1833.759521 173.132294 10363.199219 174.698196 1164.101196 175.11174 7419.234863 175.148239 8630.743164 177.090805 2565.501709 177.112259 1416.642456 177.127716 1964.62854 179.070801 5257.423828 179.10675 5710.185547 179.142914 1909.884277 181.121521 1661.603027 183.101944 6861.513672 183.138443 2344.541992 185.132523 5004.035156 187.111389 2286.468506 187.147568 1877.847046 189.090836 2774.607178 189.11232 2899.334229 189.126923 9792.740234 191.107147 1621.187622 191.143509 4974.603516 193.086075 1525.598511 193.122452 7987.080566 193.15889 7050.550781 195.101654 2565.436035 195.138733 1908.071899 199.147812 5539.180176 201.164062 3022.889404 203.142303 1979.120483 205.122559 6203.425293 205.158981 1599.234619 206.154449 2455.657471 207.101364 5257.614746 207.137268 12364.507812 209.116714 7195.061035 209.153641 2829.602783 211.131958 1672.187134 211.149384 1653.16272 213.147034 9117.852539 213.165649 1569.387573 215.144089 2976.58252 217.142014 1846.655151 217.160599 1618.316284 219.138748 2708.897949 219.820511 1227.476807 221.153885 6351.836426 223.095062 1694.007446 223.131866 3110.216064 223.169022 1407.008911 227.052917 9645.066406 231.139175 1505.932007 233.117371 1961.746704 233.189392 2869.355713 238.145538 1263.977905 239.126297 2032.485596 239.147415 6591.561523 241.194733 2420.44165 247.168335 1688.722656 249.147537 2606.121826 249.185699 2307.010498 250.146957 1726.566284 251.20018 4744.693359 259.167511 2211.289795 259.203766 1361.219116 261.184326 2000.208374 263.235901 1562.151123 273.185455 1850.001465 275.201721 1600.013062 277.216888 5638.245605 278.178314 2002.691162 279.156952 1283.768677 279.229889 1775.060669 291.193909 2451.693115 293.212128 2527.354004 295.227936 2985.205322 303.194366 1422.294556 308.21994 1549.9729 313.180237 2609.141357 313.215271 3099.952637 317.245239 2082.364014 319.225372 1970.800781 331.188812 2894.497803 331.225159 2662.249756 333.241547 3001.443359 336.256653 1428.110962 341.209473 2353.983154 341.246246 8119.410645 348.30014 20932.505859 349.161407 3114.296875 349.305206 2897.275391 351.252106 1737.616211 358.240753 1409.87146 359.220642 3581.572266 359.258392 12627.581055 376.252411 2680.168945 376.29248 12675.046875 377.228455 8936.681641 377.26886 7526.026855 377.305328 2937.07251 378.26944 1786.077637 379.305145 10766.945312 393.221313 2072.119141 394.229034 17528.896484 394.306061 176988.703125 395.20343 15598.296875 395.240417 139783.921875 395.309357 56117.734375 396.241699 20475.283203 396.272888 3461.526367 396.312927 7241.097656 END IONS BEGIN IONS TITLE=CCMSLIB00016340789 PEPMASS=394.33 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2281) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340789 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340789 SCANS=2384 57.220592 1075.427002 67.054382 1690.584839 81.07 4250.666016 86.096489 33533.058594 93.070091 1543.64502 95.085526 5883.136719 106.352661 1221.871582 109.100914 4641.568848 116.651314 1233.587891 121.100937 1969.161377 121.242302 973.91333 123.117271 1252.484253 129.827072 1396.965332 132.10173 23900.8125 135.786743 1153.177002 150.983398 1132.057983 151.095322 1288.532593 175.14801 1199.219727 176.841675 1175.799194 177.16301 1480.260254 189.164871 3919.874023 310.686432 1260.844238 335.165497 2702.238037 348.327087 1765.30542 369.825439 1229.86145 393.346222 1634.038574 394.328094 1454.829102 418.773895 1201.814453 END IONS BEGIN IONS TITLE=CCMSLIB00016340790 PEPMASS=394.33 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2281) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340790 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340790 SCANS=2385 69.070274 997.429077 81.070221 2388.044922 86.096588 27538.365234 88.584053 1234.364868 93.461739 1075.846558 95.085747 2633.260254 107.085892 1294.914551 109.101646 1126.078735 113.494202 1109.115234 115.592056 1095.081055 121.101395 1625.081421 123.116516 1243.596313 124.983589 1320.42981 132.10199 16778.259766 159.220932 1129.917847 167.966812 1235.157471 189.163651 4046.979248 215.626587 1214.191528 348.327454 1404.55603 353.928741 1334.442139 395.332214 1892.274414 END IONS BEGIN IONS TITLE=CCMSLIB00016340791 PEPMASS=394.33 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2281) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340791 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340791 SCANS=2386 55.055031 39424.152344 57.03426 68997.28125 57.039967 5289.303223 57.070576 33033.589844 61.029003 8059.434082 65.772156 7986.578613 65.778725 5613.574219 67.054878 133306.875 69.07058 63006.21875 71.049744 12734.075195 71.086197 12205.402344 79.054726 49068.972656 81.070412 220996.328125 83.085999 53317.050781 85.065277 10924.660156 86.060661 6001.184082 86.096924 1905878.25 87.100121 42795.417969 88.11261 8318.791016 89.060356 40205.367188 91.05455 24241.935547 91.059639 5946.38623 93.070343 129488.078125 95.085938 223855.046875 96.773354 7103.717285 97.065025 12240.560547 97.101471 41392.9375 98.096886 188740.3125 105.070259 44960.355469 107.085861 116534.804688 109.07663 5236.813965 109.101555 163827.28125 112.529839 4920.26123 117.054909 156202.78125 117.069984 8418.439453 119.085747 52244.207031 120.113434 5271.306641 121.101303 124996.484375 123.116936 93419.476562 131.085739 38356.507812 132.102005 1072868.5 133.1008 53079.046875 135.116898 103735.289062 137.132767 42252.859375 139.086716 62169.628906 145.101105 34935.382812 147.116791 44806.566406 149.132889 70961.695312 151.147873 10364.233398 159.116791 29392.109375 161.132538 32928.46875 161.817184 5240.750488 163.148163 45085.335938 173.132355 49113.328125 175.148483 36100.261719 177.162903 7880.94043 182.154221 26498.839844 187.148071 26634.171875 189.164062 9770.803711 193.158676 6957.333008 194.605194 4985.663574 201.163544 7374.446777 203.179886 5213.670898 204.946075 5486.0625 215.174255 4999.466309 233.226379 5077.657227 243.211075 18855.603516 245.227112 6970.219238 259.050476 5443.209961 261.221313 84571.0625 263.237061 22956.011719 311.117126 109979.578125 317.180573 6460.413574 391.343719 6106.081543 394.34671 8947.933594 END IONS BEGIN IONS TITLE=CCMSLIB00016340792 PEPMASS=394.33 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2281) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340792 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340792 SCANS=2387 50.689259 1089.893799 59.834137 1079.262085 67.054344 1490.52124 69.070221 1371.26001 81.069839 2289.420654 83.08532 1364.047852 86.096588 31285.117188 93.069916 1767.671875 95.085579 8042.077637 107.085274 1533.656738 109.101166 5842.963379 116.836792 1199.436523 119.085945 1422.237061 121.94268 1122.585449 132.101929 25786.931641 133.100952 2174.37085 147.117035 1640.34082 161.132309 1356.138184 163.147644 2493.243408 170.079651 1191.577393 174.255783 1135.006958 177.16362 1787.325684 189.164413 2781.273926 203.179047 1625.136841 234.860764 1139.921387 269.226166 1840.500732 323.33783 1256.66394 326.215515 1714.326416 335.168274 1932.835327 348.326752 1966.929077 393.352112 6443.137207 394.321381 3088.981934 394.359985 1803.470825 395.330566 2218.751953 END IONS BEGIN IONS TITLE=CCMSLIB00016340793 PEPMASS=394.33 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2281) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340793 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340793 SCANS=2388 51.189911 2359.682373 52.475414 2275.018066 52.730534 2164.303711 55.054768 21036.095703 57.034077 4305.160645 57.070377 31809.095703 67.054626 90444.46875 69.033279 2930.047607 69.070229 90231.257812 70.065392 4958.662109 71.049522 4210.15332 71.085953 31083.058594 79.054535 27041.732422 81.070084 186051.546875 81.074905 6061.433105 82.073311 5133.663574 83.049072 3201.356201 83.085815 51555.628906 84.08078 3724.619873 85.065231 5731.171875 85.101364 11897.896484 86.096581 2721286.25 87.094185 4007.682129 87.099739 47137.160156 88.112289 20012.478516 89.05983 6918.601562 91.054329 19443.03125 93.069984 42304.640625 95.049179 4160.776855 95.085617 158067.0625 97.064949 21319.201172 97.101425 38205.585938 98.05983 3327.388428 99.080666 22092.0625 101.206841 2968.195801 105.069984 20031.107422 107.078995 4073.017578 107.085571 51828.769531 109.101273 91197.476562 110.104683 3417.478271 111.080421 16289.180664 111.11702 14501.900391 119.085625 28435.21875 121.101234 56497.996094 123.116875 49739.503906 127.111275 5004.607422 129.102081 3970.18042 131.08551 4489.835938 132.101974 2151162.0 133.086212 4134.712402 133.103973 47814.242188 135.116623 39909.667969 137.09668 3911.445068 137.132477 21689.445312 139.111679 4650.81543 143.085007 3594.516846 145.101135 19081.498047 147.116959 35578.890625 149.132568 25204.767578 151.112137 4072.816406 151.148315 12688.688477 155.142578 3333.599365 157.101349 5025.40918 159.116776 14202.449219 161.132507 42934.101562 163.147736 22955.228516 165.163956 6581.451172 171.116959 4211.307129 173.132614 15204.56543 175.148483 21822.318359 179.179733 11079.157227 181.098419 5338.605957 183.116852 3020.732666 189.164337 6526.123047 195.122147 6400.64209 196.318329 2729.191895 201.163849 6041.760254 203.178116 3808.768311 204.319489 2879.202393 213.163757 3615.515137 217.195496 5623.918457 227.179688 3509.190186 227.923737 2804.140381 245.226349 55852.28125 246.229111 3165.261719 253.194 3201.201172 262.149261 3070.459961 263.235718 34036.238281 264.269318 4109.652832 285.110565 2751.348877 305.246216 4154.812988 307.310974 15724.572266 313.251648 6189.887695 331.309418 12311.996094 334.296631 3241.582764 335.307495 19516.804688 347.262482 5912.143555 347.306 79305.671875 348.259949 3480.137939 348.326477 117993.539062 349.276215 3724.757568 349.328522 15847.830078 353.266632 19062.296875 357.278015 4365.396973 359.30423 28280.322266 375.298492 6104.912109 375.374878 12720.186523 376.28949 12110.072266 376.374939 6368.061523 377.316315 85259.757812 393.304047 9371.036133 393.344788 27782.865234 393.385956 15800.125977 394.292969 17710.095703 394.335693 63307.105469 394.392181 6286.416992 395.326233 221337.625 395.36496 161677.5 END IONS BEGIN IONS TITLE=CCMSLIB00016340794 PEPMASS=394.33 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2281) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340794 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340794 SCANS=2389 54.578144 876.596375 58.051048 876.05542 64.360649 1242.652222 66.708519 968.249146 81.177826 1085.614746 86.096474 22258.023438 87.014503 1079.349854 95.085464 2277.316895 97.10144 1648.828125 107.085281 1242.76416 109.101204 2734.75415 118.901031 1022.396057 130.111465 1071.795166 132.101776 16840.568359 175.147202 1216.160278 395.330963 2795.744385 END IONS BEGIN IONS TITLE=CCMSLIB00016340795 PEPMASS=394.33 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2281) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340795 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340795 SCANS=2390 52.330482 862.528381 54.65255 922.93396 55.836906 995.611572 60.607304 828.528748 67.054581 1590.965576 69.069939 2618.856445 81.069916 2684.448975 86.096382 43043.5625 89.112984 1208.932129 95.085381 5439.08252 97.541832 1021.551819 97.994774 1173.117188 100.795258 1275.114868 109.100693 2765.516357 116.365669 1126.281006 121.101166 1868.337158 121.179939 1396.668701 132.101715 31458.378906 133.100861 2716.896729 163.145859 1388.882202 175.147736 1554.346436 183.956543 1195.573364 189.164062 6393.441895 285.749878 1109.233154 288.256195 1145.041016 348.327332 1928.189819 348.670441 1190.443115 393.352417 2669.796387 394.335602 1261.796509 395.330811 6148.665039 END IONS BEGIN IONS TITLE=CCMSLIB00016340796 PEPMASS=394.33 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2284) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340796 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340796 SCANS=2391 57.453999 905.609924 67.054657 1032.197754 72.683594 1110.446777 81.069725 2033.52124 86.096588 46420.605469 93.070717 1251.747314 95.085365 2282.451904 109.101295 1957.273926 123.831139 1187.586426 132.102051 31705.003906 190.438263 1270.322876 191.560913 1552.77356 192.298553 1093.526855 235.751541 1038.031982 313.958466 1273.607056 339.221069 4844.264648 348.327148 2739.615967 375.428986 1315.631348 388.691956 1295.735352 393.26123 2028.499146 394.336639 1634.761719 395.277191 4828.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016340797 PEPMASS=394.33 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2284) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340797 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340797 SCANS=2392 50.126682 844.205566 57.103355 1031.524414 62.276241 944.129639 67.659714 1112.408569 86.096451 15481.525391 88.923134 1174.928711 109.101265 1407.853882 132.101837 9908.351562 218.010345 1203.93103 221.909653 1435.073853 313.58313 1263.618164 326.214722 2517.88208 335.164978 1586.318115 362.868164 1394.858032 394.333984 1607.906372 END IONS BEGIN IONS TITLE=CCMSLIB00016340798 PEPMASS=394.33 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2284) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340798 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340798 SCANS=2393 50.332905 2422.818604 50.947052 2932.451904 51.62846 2694.600586 55.054924 24614.236328 56.050152 4877.090332 57.033852 3420.967773 57.070568 60117.683594 58.065941 3175.433838 58.131847 2753.5 60.08139 22203.287109 63.078365 3263.714355 65.039009 3019.670166 65.775978 2741.848389 67.054756 67800.90625 68.058403 3246.356201 69.070412 41237.339844 70.065689 6117.755859 71.073418 2788.747559 71.086021 37677.429688 79.054825 22903.742188 81.07032 78175.382812 82.065666 33758.570312 82.073524 4250.18457 83.049393 2902.217041 83.085838 25834.78125 85.10154 25964.542969 86.096794 544370.0625 87.095314 4086.095703 87.100014 33119.058594 89.05999 4643.202148 91.054672 11254.435547 93.070068 19908.447266 95.04969 2971.787109 95.085777 69958.34375 95.456505 2855.068604 96.089317 3356.655518 97.101509 19015.763672 98.984474 75944.976562 105.07003 5048.926758 107.0858 6407.196289 109.101372 43001.601562 110.070724 3275.589355 119.085716 5294.876953 121.101372 14293.74707 121.399803 3043.418945 123.116859 15024.027344 124.999794 64354.054688 132.101791 274591.625 133.103973 6647.740234 135.117096 4909.14209 137.132172 3695.647461 142.453918 2594.365967 149.023346 5591.62207 149.132217 4022.846436 150.026489 4342.825684 155.010086 108600.84375 161.131805 3528.621338 169.025345 3573.174316 175.1492 3051.766602 183.041489 5744.682617 184.07312 303893.59375 185.076187 20783.021484 195.121735 3653.604248 218.588226 3289.95166 227.18103 2739.143799 239.236618 6888.628418 245.225906 6691.828125 263.235687 3878.20752 264.268066 119845.804688 265.27179 35746.953125 337.309296 13046.673828 348.324829 18584.289062 349.32843 3515.422119 394.330383 18296.34375 396.380585 12565.750977 419.046143 3507.060791 END IONS BEGIN IONS TITLE=CCMSLIB00016340799 PEPMASS=394.33 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2285) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340799 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340799 SCANS=2394 86.096832 774.0 95.085396 126.0 107.085335 103.0 121.102798 85.0 132.101059 700.0 133.104355 169.0 224.143234 77.0 319.193207 201.0 337.205231 597.0 348.274475 128.0 394.274811 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340800 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2286) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340800 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340800 SCANS=2395 53.049347 929.887878 56.606915 989.582153 57.070389 1516.359741 57.418587 891.528137 62.380432 1103.478882 67.05442 1200.261841 85.813957 1085.595703 85.844261 1091.845947 86.096558 25918.611328 89.060059 1363.086304 90.976845 1483.929932 120.50135 1119.200684 132.101654 14279.232422 135.010895 1191.365356 152.511688 1362.446411 157.801346 1116.385864 203.68663 1134.86145 245.451385 1200.721191 318.123749 1292.032837 325.211731 7712.771973 326.214203 5858.318848 335.16684 6516.483887 END IONS BEGIN IONS TITLE=CCMSLIB00016340801 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2287) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340801 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340801 SCANS=2396 52.653046 1033.773071 54.107307 986.725342 57.685658 1003.854248 59.794376 999.864136 62.787693 1107.614136 67.054672 1654.7677 69.070282 1888.664429 81.070251 2658.897705 83.086082 1355.997681 86.096596 61886.496094 91.654762 1003.014954 91.672943 1114.424561 94.44693 1006.162903 95.085594 5905.039551 97.007721 1289.882202 109.102173 1072.482422 109.981552 1140.936768 123.044075 2635.701172 132.102081 50927.78125 167.86377 1421.143677 187.827652 1379.531982 245.22731 1580.674805 325.211548 1826.07959 326.216064 5085.464844 335.165771 1623.552002 357.940125 1170.36377 393.301361 2373.933838 END IONS BEGIN IONS TITLE=CCMSLIB00016340802 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2288) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340802 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340802 SCANS=2397 50.483135 918.622253 51.70153 1064.827881 54.551453 1016.086792 79.800819 1012.401978 81.069908 1363.119385 86.09639 36321.410156 93.070023 1506.118652 95.085571 1316.330811 109.100647 1179.064941 132.10173 25015.136719 168.443802 1141.573608 189.068497 1240.672729 201.976959 1122.095825 222.673904 1228.895996 237.499908 1196.066406 335.163147 4018.791504 348.325928 1680.159546 END IONS BEGIN IONS TITLE=CCMSLIB00016340803 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2288) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340803 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340803 SCANS=2398 55.054623 2312.817139 57.070312 5957.183105 67.054558 13875.78418 69.034073 1161.019653 69.070045 19706.615234 71.085815 1570.496704 79.054428 5565.383789 81.069893 23743.150391 83.081261 1446.622559 83.085732 7817.823242 85.065193 1334.81189 85.10112 1798.175903 86.096397 478707.3125 87.09964 14955.46582 88.112015 2379.30835 89.059708 1805.704956 89.919044 1282.307373 91.054039 3062.951904 93.069702 2830.322021 95.08532 24927.933594 97.064636 1471.665405 97.10112 5903.234863 105.069946 2290.697754 107.085297 4846.189941 108.322525 1377.043701 109.101166 14765.541992 119.085403 1606.060791 121.10083 8116.376465 123.04377 5646.771484 123.116615 6117.162598 132.10173 324346.1875 133.105988 9698.330078 133.113647 1344.285156 135.116119 2969.352295 137.13295 1995.636963 147.11705 4948.375488 149.132141 2268.69751 159.117065 1479.533325 161.132294 5427.788086 163.147949 5654.346191 165.101105 1398.875488 175.148392 5029.365234 189.164642 1411.749634 199.170242 1448.286133 227.200317 28675.449219 228.203308 1910.410034 245.226517 6918.713379 246.228165 1514.95752 263.236053 2292.822266 307.308868 1328.075073 348.325775 20851.689453 349.331879 2198.900391 376.33783 1417.467651 393.209076 26344.025391 393.345795 12205.785156 394.212616 55595.46875 394.345734 15529.285156 395.214722 7496.897949 END IONS BEGIN IONS TITLE=CCMSLIB00016340804 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2289) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340804 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340804 SCANS=2399 77.368675 2545.075195 80.054832 25265.40625 81.070427 16983.976562 81.284393 2513.650391 83.086082 5714.531738 85.101692 30209.289062 86.096916 416333.21875 87.044502 6931.625 89.060135 156311.171875 95.086121 21125.578125 97.101242 5171.26709 102.067871 6541.466797 105.070099 2911.475586 107.070366 4244.180664 107.086014 4049.8125 109.101387 11851.751953 111.705681 3076.530029 121.101379 5188.422852 123.117157 5561.038086 124.081001 12435.547852 131.069962 4675.586914 131.255096 3107.264404 132.101868 617241.25 133.085831 104420.96875 133.101196 4599.330078 135.11673 4469.070312 137.132156 4122.56543 146.111404 3142.330078 150.027039 3922.392578 151.027847 2637.491455 151.095947 2903.847656 151.14801 3380.445801 155.098969 6833.0 155.142502 3324.442871 159.834579 3092.931641 161.131866 5743.467285 163.147903 5433.932617 165.16423 3413.302002 168.107605 3289.388184 175.148224 4919.497559 177.111588 33762.441406 179.180145 3215.04541 195.122162 35139.246094 217.196518 3599.493652 245.204346 3446.811523 245.225174 26985.634766 263.236908 24148.236328 348.325714 93641.476562 376.320648 14143.3125 377.325897 60643.699219 394.218414 4546.680664 394.261353 15418.876953 394.330811 130064.085938 394.762512 5048.273926 END IONS BEGIN IONS TITLE=CCMSLIB00016340805 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2289) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340805 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340805 SCANS=2400 58.659374 1443.812256 59.963699 1505.031616 86.096924 24736.121094 100.076149 14925.963867 115.075684 4281.325195 125.586143 1578.838989 132.102036 21994.273438 335.167328 3058.658447 394.333679 3279.109863 END IONS BEGIN IONS TITLE=CCMSLIB00016340806 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2289) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340806 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340806 SCANS=2401 50.731003 860.622742 69.069733 1131.629028 69.67186 963.435303 86.096268 22049.839844 132.101654 25768.019531 183.698822 1082.542725 219.631485 1134.4198 220.399582 1208.28894 326.215118 6853.901367 335.168488 1272.699585 394.329193 1575.709595 END IONS BEGIN IONS TITLE=CCMSLIB00016340807 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2289) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340807 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340807 SCANS=2402 69.070312 2133.521484 81.070297 5217.480469 86.096886 74852.875 95.085876 2808.131836 100.075943 3137.944092 105.282005 1928.077515 132.101868 60812.644531 139.543655 1631.065308 263.23761 2034.044922 264.757721 1814.715942 326.214508 1945.405884 335.165436 3832.923828 348.326233 3295.131348 394.332855 6045.963867 END IONS BEGIN IONS TITLE=CCMSLIB00016340808 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2289) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340808 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340808 SCANS=2403 54.50584 936.351929 56.469856 1014.198608 61.684227 1066.397705 62.597919 981.389465 69.07016 1096.404053 70.536018 899.438049 81.070328 1573.150635 86.096634 42055.570312 91.931404 1161.638916 95.085884 2465.351562 95.832306 1275.946289 96.499428 1120.067993 108.535568 1090.993408 132.102066 29942.876953 134.256973 1160.265137 287.945984 1324.461792 339.220947 5620.425293 394.343201 2316.071533 END IONS BEGIN IONS TITLE=CCMSLIB00016340809 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.229) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340809 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340809 SCANS=2404 54.404224 1065.299072 55.054825 1090.522217 57.070469 1460.610352 59.547619 967.568481 67.054581 2035.373047 69.070389 1548.55835 69.638435 1015.970276 71.085838 1694.768188 86.096695 58890.019531 88.377548 1180.427368 93.070198 1376.419434 94.030617 1344.56189 95.085587 4915.644531 107.949341 1133.308594 109.100998 4615.509766 121.101158 1393.71936 123.044212 29975.505859 124.048088 1310.122681 132.092621 2103.424561 132.102219 52108.726562 135.72847 1071.533813 178.038498 1241.831177 180.072479 1236.617065 290.15213 1170.275879 348.32782 1251.830811 361.273376 1517.674927 375.327087 1589.776001 394.344727 6111.832031 END IONS BEGIN IONS TITLE=CCMSLIB00016340810 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.229) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340810 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340810 SCANS=2405 65.890282 1049.935425 67.054604 1178.364868 67.120949 1125.138062 69.070091 1308.115601 70.501701 1065.930298 81.069801 1807.640259 86.096405 46113.09375 95.085426 2208.462158 113.998436 1110.277832 115.658234 1267.452271 132.101791 28372.822266 210.309433 1127.831055 251.449295 1186.490234 321.196899 1323.297363 335.164642 2377.206787 411.125671 1171.311157 END IONS BEGIN IONS TITLE=CCMSLIB00016340811 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.229) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340811 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340811 SCANS=2406 68.370338 926.32489 69.070145 1337.273804 69.168816 907.28241 70.491081 1249.689453 81.582268 1019.74408 86.091743 2035.039185 86.096512 31997.751953 90.976761 1119.081177 95.085419 2427.024658 128.232315 1197.52417 132.101837 25801.839844 167.179535 1150.039185 185.513611 1094.905151 326.215271 13835.71875 348.325195 1457.281006 END IONS BEGIN IONS TITLE=CCMSLIB00016340812 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.229) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340812 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340812 SCANS=2407 79.054161 2259.948486 81.069923 11525.405273 81.583511 1664.867676 86.096512 187514.390625 89.059525 7933.488281 90.84166 1430.102661 91.054337 2304.177246 93.070091 2003.642944 95.085533 11174.438477 97.100449 1914.092651 102.321564 1617.145508 107.085304 2396.791016 109.101242 7373.975586 116.070305 2438.381836 119.08419 1609.528198 121.10128 3099.952148 123.117126 2140.316162 132.101898 156587.828125 161.132584 2253.484375 161.309998 1670.106201 175.14856 2273.792725 185.621201 1459.592163 190.087173 2089.544189 195.122665 8476.171875 207.252777 1863.814453 245.227356 1888.281738 263.238007 3128.048828 328.306396 1720.182495 348.326172 8519.197266 353.264374 3152.202148 377.330078 1920.789307 394.293701 21930.935547 394.337311 7851.208984 415.507324 1712.876099 END IONS BEGIN IONS TITLE=CCMSLIB00016340813 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340813 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340813 SCANS=2408 51.258835 924.450684 53.171471 931.233582 56.053402 896.592529 57.07024 2648.190674 62.832649 1230.365479 63.325733 1059.074707 67.054436 1802.370972 69.070129 1947.141113 69.396538 1126.957397 70.216187 1200.291138 71.085556 1263.090332 81.070099 5264.311035 83.085915 1750.491333 83.877136 1030.753174 86.091454 2192.338379 86.096611 47315.042969 89.350418 1007.416626 91.099991 1174.047974 95.085533 2306.185059 95.941101 1281.497192 102.755386 1019.026062 109.1007 1665.424927 110.737663 1133.041626 112.999397 1668.634644 123.043968 13015.462891 132.101974 33298.816406 137.814957 1238.802368 155.010803 2940.192383 162.576584 1278.431641 169.026382 2233.425293 204.856964 1329.869873 372.847931 1186.065308 393.188904 1155.648438 394.336334 2105.661621 END IONS BEGIN IONS TITLE=CCMSLIB00016340814 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340814 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340814 SCANS=2409 55.784622 885.863403 57.070526 1253.441528 65.420258 1050.019043 67.054596 5421.444824 69.070305 2097.78833 69.501945 1063.290405 70.228577 1000.231995 71.086098 968.150818 81.070145 7497.65625 83.085884 1867.421021 86.096397 56737.484375 91.054367 1383.062744 93.07 2092.425781 95.085281 12079.991211 106.436584 1126.511353 107.08551 2597.585449 109.101074 10062.995117 114.095818 1113.367798 117.10289 1123.089111 119.085571 2589.664062 121.101357 5283.17627 123.116592 2492.713379 132.101776 39680.128906 133.101425 5259.097656 135.116623 2917.392822 147.117264 4719.102051 149.132874 2471.077637 159.116913 2482.777832 161.133408 2438.316162 163.1483 2105.85498 177.163895 5424.544922 189.164307 4787.969727 203.17981 2564.23877 217.196533 1474.798462 271.440491 1268.445435 272.661011 1128.243042 325.211334 4309.497559 326.215454 7227.503906 327.216248 1481.059937 335.16568 4533.461426 340.545563 1176.467651 348.324463 2145.333252 393.349487 12438.357422 394.359161 8463.024414 395.254486 1810.255249 END IONS BEGIN IONS TITLE=CCMSLIB00016340815 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340815 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340815 SCANS=2410 53.002563 21932.494141 53.038906 18217.111328 53.997772 4454.618164 55.018105 15836.714844 55.054588 185804.859375 56.049747 20949.226562 57.033737 26734.736328 57.057503 9926.972656 57.070156 90686.03125 59.049347 5687.396973 60.044571 6511.844238 62.158714 3834.092773 63.489578 3618.444092 65.038635 27829.041016 67.054359 786354.75 68.049789 4639.673828 69.069984 491015.28125 70.065155 35165.265625 71.049156 17951.554688 71.079742 6056.787109 71.085609 59745.457031 72.080803 48446.472656 74.096275 7077.508789 79.05423 190009.671875 81.033661 4739.388672 81.069916 840956.5625 82.07328 4840.859863 83.049118 16338.141602 83.085487 124694.8125 84.044434 6244.580566 84.080208 3940.947754 85.02816 10025.297852 85.06485 17701.931641 85.101181 16074.027344 86.020599 4642.22998 86.096405 10060359.0 88.112129 51290.4375 91.054222 161478.1875 93.069839 220403.84375 95.048973 22593.761719 95.085518 704112.0 96.044243 7163.500977 97.064796 70529.523438 97.101151 70578.171875 98.060204 5732.67334 99.080338 22040.810547 100.075478 23834.652344 105.069923 102664.609375 105.366852 4519.865723 106.065361 8957.59375 106.722343 4406.226074 107.049164 9506.913086 107.085663 137327.859375 109.101189 276057.21875 110.071312 18002.830078 111.080597 28388.884766 111.116508 9314.80957 112.039856 3905.578125 112.999748 17416.296875 113.096298 5323.986328 116.07122 5329.870605 117.070099 5570.061035 119.085648 106994.578125 120.080963 20688.982422 121.101227 122783.921875 122.059784 4684.45166 123.044159 25762.435547 123.080284 6727.537109 123.116882 141472.234375 125.095436 7619.020996 127.112244 4319.477539 131.086411 6066.21582 132.101898 5691492.0 133.028763 5237.207031 133.101105 95820.375 134.060028 5030.460938 134.095978 5042.368652 135.116867 63375.125 136.038849 5839.206055 136.075638 6723.746094 137.096298 8506.274414 137.132599 41873.894531 141.127045 9542.987305 145.101349 7127.463867 147.116852 65795.789062 149.132492 39924.621094 150.054642 15446.244141 151.039108 26130.173828 151.111572 5026.466797 151.148178 16235.222656 155.143204 8810.481445 159.116806 4044.555664 161.132431 77401.648438 163.148285 54967.03125 165.16423 17673.378906 173.128952 5391.155762 175.147766 54574.179688 177.164154 8553.84668 178.049973 8648.154297 179.033966 36625.144531 179.179367 31124.421875 182.045563 5191.896484 182.154907 4845.490723 184.073776 23363.548828 185.163971 5888.432129 189.163818 25004.724609 196.060654 24625.888672 201.124237 6817.320801 203.180283 8154.55127 229.117508 7077.828613 238.070312 6077.771973 245.226227 197973.6875 263.236908 163491.59375 264.269989 8442.719727 271.424194 4412.234863 274.092224 5032.215332 278.247559 8242.860352 292.262604 9939.008789 298.090179 5700.35498 310.27417 6401.470703 316.103333 45992.6875 348.325958 561133.375 358.114746 5675.506348 376.119995 6356.931641 376.214111 4846.921387 376.263214 5100.197754 376.321106 45949.070312 394.331451 414264.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016340816 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340816 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340816 SCANS=2411 51.77813 941.094055 51.780666 943.686951 52.444588 931.900146 54.61742 815.75415 67.054657 1168.87439 67.135239 1171.132812 68.550194 1185.041382 73.52169 1020.352966 73.651558 997.081299 75.927872 921.06543 81.069946 1700.583008 85.365334 1169.419434 86.096611 47042.496094 95.085648 1630.311279 95.4086 989.605347 109.101547 1175.629272 123.107475 1146.676147 132.102112 34219.609375 133.104538 1231.901978 186.640488 1137.410767 197.715622 1330.785034 339.221741 5249.67334 340.045959 1508.756226 348.327118 2647.493896 361.272705 1435.972046 394.337158 2560.174561 395.27655 1556.052246 END IONS BEGIN IONS TITLE=CCMSLIB00016340817 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340817 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340817 SCANS=2412 54.269386 966.672241 57.001518 952.362061 66.941582 933.874756 67.054878 2118.196533 69.07048 1765.613403 70.024498 1149.557861 75.690002 1052.998901 81.070381 4136.179199 86.097038 62461.375 95.086044 3511.062256 95.601105 1163.974121 97.101418 1619.368164 109.101524 1996.092407 113.512184 1250.390137 117.911385 1147.77124 131.849258 1251.802002 132.102097 44655.242188 163.147171 1614.773438 182.249695 1178.131958 184.001495 1391.093872 245.224899 2013.615112 335.165771 3261.526123 348.324402 3988.037354 394.332214 4591.057617 407.933228 1271.069336 417.769592 1631.793579 END IONS BEGIN IONS TITLE=CCMSLIB00016340818 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340818 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340818 SCANS=2413 53.622723 939.203552 61.390396 1026.0271 73.678741 1278.618652 81.069809 1521.056274 86.096527 30930.185547 89.249962 1062.188232 95.085548 1434.447876 105.743683 1406.267822 132.101761 20390.212891 143.602661 1143.182617 222.118515 1224.512451 294.609955 1373.537231 335.165588 1921.568237 394.329987 2087.258301 END IONS BEGIN IONS TITLE=CCMSLIB00016340819 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340819 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340819 SCANS=2414 67.155975 987.037842 86.096466 8132.783203 89.120277 996.93634 95.085625 1411.355469 96.359825 1044.938843 108.45108 1314.131836 132.10144 5041.901855 132.207703 1116.638428 156.866241 1172.354858 163.164169 1149.329712 239.819443 1292.167847 244.344864 1176.555542 END IONS BEGIN IONS TITLE=CCMSLIB00016340820 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340820 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340820 SCANS=2415 54.473064 1156.491211 55.054672 9979.910156 57.033947 1164.846802 57.070343 11555.929688 57.218071 1211.46814 60.523853 3300.780029 67.054535 32330.197266 69.07019 34193.054688 70.065445 3374.677002 71.085762 9097.368164 72.081001 23538.943359 73.065063 7581.695312 79.054474 7855.578613 81.065544 2674.679199 81.07 57264.867188 82.073143 1495.810669 83.08564 15995.261719 84.080948 6020.40625 85.10154 6426.141602 86.096489 949201.25 87.044006 1617.454102 87.099625 21426.919922 88.112068 9084.65625 89.059776 2265.185791 91.054138 2619.971436 93.069992 14933.449219 94.458694 1574.711914 95.085526 43676.664062 97.06472 2774.39209 97.076012 19351.898438 97.101135 9243.420898 99.080475 3160.873535 105.069893 7465.637695 107.085442 12523.981445 109.101097 36233.84375 111.116966 2337.953369 112.043007 1394.03833 114.066055 2114.499268 114.102394 25034.373047 115.086731 2232.191406 119.085648 12052.691406 121.101036 15830.447266 123.043816 7949.266113 123.116707 15094.232422 132.101883 656977.4375 133.104355 14288.189453 135.116669 9612.769531 137.132645 7982.755859 145.100967 1981.163452 147.116562 9811.742188 149.13266 5993.533203 151.147751 1960.939697 159.117035 2679.693115 161.132339 9080.814453 163.148209 9086.992188 165.164703 2008.183838 174.399216 1595.845947 175.147812 7005.594727 177.164749 2090.384766 179.179077 3027.764404 199.169403 3048.223633 200.173447 2144.722412 214.728088 1277.55603 217.194946 2180.688232 227.200562 37840.828125 227.912659 1899.763062 228.204178 2192.748291 245.225876 16076.908203 263.130432 1818.73584 263.236237 12174.00293 270.251068 11046.299805 271.255096 2060.404297 280.299713 3240.676758 333.324646 6513.536621 339.222015 2222.149902 348.326538 35887.796875 349.329254 5715.978516 367.655212 1636.532471 375.335205 5783.227539 376.327423 1819.605591 381.705658 1514.90918 393.209869 21242.662109 393.300323 2515.996826 393.346741 23636.353516 393.387054 1506.303711 394.213135 50476.738281 394.342865 180234.5 395.214264 5092.284668 395.359833 25169.431641 END IONS BEGIN IONS TITLE=CCMSLIB00016340821 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340821 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340821 SCANS=2416 50.323837 652.721191 55.054771 4508.206055 57.070385 12706.566406 67.054626 16012.889648 68.057991 1008.636047 69.070251 16772.501953 71.085869 10971.845703 72.0811 1405.893555 72.089355 750.447388 73.065208 705.962891 74.613953 692.898254 77.370193 726.276978 79.054504 1405.715332 79.754852 789.693848 81.070091 30104.576172 82.073685 1081.217285 83.085747 8250.895508 85.065063 1159.986572 85.10141 6263.811035 86.096596 405317.96875 87.09375 1011.619202 87.099915 22320.453125 88.11219 3434.356201 89.059822 25920.248047 89.062408 1381.562988 90.060158 684.677551 90.063065 1083.178711 91.054405 4050.909424 93.069931 7722.751953 94.0653 1821.865356 95.085686 25484.697266 96.089226 1354.268066 97.065002 4185.543457 97.10144 5722.788086 98.060173 898.251953 99.080742 1365.835693 100.075851 5758.932129 105.070152 5546.911133 106.06543 3186.123779 107.070694 1365.955811 107.085815 6527.375 108.080833 992.765808 109.101463 16178.990234 110.105003 1458.144653 111.117119 3406.833008 113.000015 1600.879028 113.09626 1300.625 116.398926 929.958557 118.086678 1175.435425 119.085968 4137.07959 121.101601 7091.885254 123.117119 8025.72998 124.036514 848.359436 125.096954 1011.773376 132.102402 345460.03125 133.086334 14227.487305 133.101425 5973.927246 133.105835 19780.595703 135.117432 4457.325684 137.13295 1871.032104 137.701385 787.22467 140.071136 3902.32666 141.127808 1639.7052 145.101624 1015.630005 147.117401 4712.939941 149.096115 926.326477 149.132751 4338.262207 151.148422 1238.545044 153.163757 950.335571 157.097488 1160.674927 161.13269 4626.279785 163.148117 4322.011719 165.164062 1355.887451 169.026215 1708.578247 175.148621 3168.60376 177.112366 1133.728027 177.16452 788.845093 179.43187 830.162781 184.074203 812.782898 189.411835 753.074341 195.123413 13104.415039 206.463699 873.047485 211.634781 790.078003 212.107788 965.029724 245.226669 10344.467773 246.229935 1319.661255 257.852142 804.202942 263.237122 5249.125 271.120361 4336.830078 272.129456 1151.555054 272.156921 889.629089 302.081055 837.468628 334.257172 1012.824463 338.129211 869.462463 348.326202 18441.666016 349.33017 4463.621094 368.595947 954.953674 377.326599 4049.477539 394.277069 4093.726807 394.331543 11349.80957 395.220856 1190.08374 395.279694 1354.396484 395.334076 4161.310059 396.290009 1185.518921 END IONS BEGIN IONS TITLE=CCMSLIB00016340822 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340822 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340822 SCANS=2417 51.807201 830.269714 65.340752 1182.48291 69.070358 1838.165894 70.036682 1079.983887 81.070267 4511.147461 82.332443 1160.533569 86.096504 56697.621094 95.085945 2116.054932 95.516953 1023.003113 106.276031 1029.672485 109.101036 1380.540649 109.427002 1328.018677 121.101448 1270.428101 132.101776 40903.363281 135.116806 1295.896484 141.955811 1102.226929 214.615479 1188.653198 326.215912 4938.015137 335.16507 8252.992188 348.328461 2158.699219 394.336212 2016.357056 END IONS BEGIN IONS TITLE=CCMSLIB00016340823 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340823 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340823 SCANS=2418 62.461994 1080.170044 62.503574 889.42981 76.19529 1063.908325 81.070557 1334.927368 86.096588 13522.045898 111.446144 1101.859375 115.490105 1138.756836 124.443588 1039.20874 132.101929 7844.854004 326.178772 1198.511963 326.214752 2803.62915 335.165344 1392.6073 336.59375 1323.276489 END IONS BEGIN IONS TITLE=CCMSLIB00016340824 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340824 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340824 SCANS=2419 55.054604 1190.808228 57.070354 1539.146973 64.21389 1050.697754 67.054474 7364.388184 69.070068 8104.597656 71.08577 1516.800293 71.199852 1209.047485 79.054474 1121.95813 81.06987 16595.623047 83.085365 5495.672852 86.096413 231929.5 87.099754 4715.831055 91.054054 1627.818848 93.069649 1650.19397 95.085426 15719.137695 95.617378 1060.131592 97.064713 2577.299072 97.101196 1726.852417 101.407463 1469.444092 105.069489 1487.264404 105.619644 1142.764404 107.08551 2313.099854 109.10083 8160.670898 119.085457 5079.135254 121.100945 2755.206055 123.117233 4222.065918 132.101776 164640.84375 133.102234 6285.410645 135.116287 2147.603271 137.131943 1947.310791 161.131989 2305.225586 163.148087 2864.922363 245.225311 7254.73584 263.236847 5060.468262 270.919861 1364.851807 325.210876 1693.657959 326.214722 5274.395508 335.166077 5820.993164 348.326538 12401.316406 394.170532 1490.114624 394.330444 10304.043945 395.33194 1458.20105 END IONS BEGIN IONS TITLE=CCMSLIB00016340825 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340825 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340825 SCANS=2420 51.22184 1004.789856 81.070152 1526.553223 83.779922 968.180603 86.096443 12414.552734 86.254868 1062.332153 132.101654 8838.699219 150.579758 1259.72998 158.636139 1118.728271 170.259583 1375.515259 299.188812 1370.361084 326.212158 1750.62793 335.167358 5788.110352 END IONS BEGIN IONS TITLE=CCMSLIB00016340826 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340826 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340826 SCANS=2421 76.529526 2533.485352 77.617973 2332.303467 79.054848 3746.1521 81.070442 14260.335938 81.742081 2104.447754 86.097008 281264.65625 87.359497 2717.178467 92.933914 2354.703857 92.967072 2351.477051 93.07032 3383.519287 95.086182 13377.138672 97.101685 3670.768311 107.085983 3884.936768 109.101646 6512.352539 119.085518 3387.560547 121.10099 4010.53125 123.04435 25375.955078 123.117142 6656.683594 124.047699 9347.241211 132.102005 222750.859375 133.101685 3160.470947 147.116119 3606.864258 161.132233 4466.944824 163.147568 3592.014893 169.316177 2507.422607 245.226532 5443.64502 263.236633 6608.800293 326.214813 23877.783203 335.165436 13425.520508 348.328766 18721.126953 362.277252 17455.431641 386.177216 3330.54248 394.332886 12463.291992 END IONS BEGIN IONS TITLE=CCMSLIB00016340827 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340827 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340827 SCANS=2422 81.070145 1063.562744 86.096519 20376.273438 132.102127 19103.332031 184.360977 1101.126221 186.780731 1217.199951 326.214417 2086.779053 335.168213 2333.661865 394.32959 1522.446167 END IONS BEGIN IONS TITLE=CCMSLIB00016340828 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340828 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340828 SCANS=2423 52.750111 947.984924 52.988884 999.074097 53.875122 941.369507 57.070473 1446.868164 58.19556 1061.625366 67.05452 4672.645996 69.070107 2543.066406 81.070137 6962.961914 81.748688 1229.307495 83.085907 1598.248169 86.096611 113506.84375 95.085716 8254.445312 96.367371 1177.53479 97.102005 1243.923706 104.469513 1315.977905 107.474037 1172.574707 109.101395 2971.911377 109.205414 1283.842407 121.10125 2734.271973 132.102036 92370.234375 149.132111 1377.262085 155.01062 1917.61731 161.133179 1730.68689 175.301727 1052.297607 188.384201 1352.293579 195.242798 1211.803345 212.171661 1303.801514 245.22583 2017.967773 335.166992 1342.381592 338.035828 1273.725708 348.326172 5384.585938 393.299042 22352.111328 394.299072 5159.541016 394.343658 4398.145508 END IONS BEGIN IONS TITLE=CCMSLIB00016340829 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340829 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340829 SCANS=2424 54.531017 1180.084961 55.05468 16895.943359 56.049995 2310.69458 56.978489 1570.390259 57.03389 2939.602051 57.070274 23654.589844 59.060841 2146.322266 60.081181 1450.3396 60.522449 2058.890625 60.525082 1932.058716 67.054535 75324.320312 67.823212 1120.213989 68.057716 1752.152222 69.070152 70619.25 70.073662 2142.771484 71.049271 3059.898926 71.085785 23457.712891 71.141594 1446.201294 72.080688 2169.301758 74.096512 2012.020996 79.05439 19759.472656 81.069969 124850.820312 82.07325 9471.955078 83.048859 1850.677612 83.060165 1411.497803 83.08564 32872.53125 84.089027 1650.62439 85.028366 16509.226562 85.064964 2454.946045 85.075844 12510.662109 85.101379 13584.805664 86.096436 2332976.0 87.09404 7608.42041 87.099663 137418.75 88.103371 1765.713379 88.111961 18226.154297 89.059685 27010.544922 91.054077 16805.150391 93.069908 32735.576172 94.073128 2205.439453 95.085449 121543.101562 96.088837 10528.15625 97.064957 10298.098633 97.101151 23882.964844 99.080322 5948.22168 105.069801 17402.873047 106.073463 1757.771729 107.085403 30360.609375 108.088875 1354.923462 109.064575 1359.709229 109.076225 1626.331055 109.101234 76459.203125 110.104073 3414.26123 111.080948 4705.53125 111.116898 5851.405762 111.698128 1534.194824 111.914566 1419.135986 113.096199 2076.030273 119.08551 20595.964844 120.089302 1961.77063 121.06459 1554.382446 121.10125 35913.292969 122.104668 2956.391602 123.080475 2657.123779 123.116783 41276.324219 124.120132 2479.410889 125.095886 2369.280762 127.111496 1706.2323 131.085617 2318.542969 132.102051 1640307.875 133.087173 9978.682617 133.106064 105392.789062 134.105942 6921.813477 135.080704 2600.627686 135.090881 1805.613647 135.116776 22180.644531 136.120422 3003.775879 137.096741 2344.197021 137.132965 13127.333008 139.111206 1832.703491 141.127625 2164.297852 145.101044 3558.069092 147.116592 20707.71875 148.12088 1649.040161 149.132645 18434.289062 151.148438 5877.148438 155.010025 2825.254883 155.143204 5232.696289 159.116455 2234.033936 161.132233 21005.242188 162.136292 3095.444336 163.147949 14141.629883 165.164261 2948.121094 173.132004 1931.372437 175.148102 15511.996094 177.163956 2403.702393 179.179642 7449.713867 187.147369 1973.954224 188.047684 1432.02417 189.163391 7183.783203 191.143417 1683.89978 195.122864 11915.145508 196.169296 1762.500977 199.108353 7002.921387 201.16449 1725.533447 227.921875 5134.905762 245.226242 32239.878906 246.228851 10888.011719 257.639221 2030.884644 263.237061 17476.005859 264.238983 5499.753418 271.120483 18108.046875 272.126007 7833.626953 278.24707 2204.411621 292.263397 2176.751221 307.30954 6469.857422 331.310211 11536.52832 335.165192 3049.699951 335.304596 8501.02832 336.307983 2180.405518 347.305389 66823.304688 348.327118 71910.335938 349.288879 2936.284912 349.328766 19309.292969 359.30423 22004.216797 360.310089 3067.75 376.321289 3483.853027 377.316864 48552.621094 378.318909 8955.485352 380.258484 2240.98999 394.290649 5741.046387 394.334686 26390.083984 395.193298 2469.90625 395.327271 106171.75 396.198456 1733.945312 396.331696 16842.847656 END IONS BEGIN IONS TITLE=CCMSLIB00016340830 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340830 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340830 SCANS=2425 79.054817 34946.03125 81.066002 9800.023438 81.07048 188981.3125 83.086113 49848.410156 84.98027 7048.959961 85.101624 16205.62793 86.096931 6130384.0 87.175461 6036.184082 88.112541 84269.390625 89.059868 8678.47168 91.054543 27693.294922 93.070259 45153.386719 95.085991 226185.6875 97.065292 32514.861328 97.101646 45301.589844 99.080856 9167.12207 105.070328 23817.845703 107.085754 59006.363281 109.101395 198793.71875 111.081093 14006.912109 111.117043 14626.202148 113.096397 8204.853516 119.085526 47072.824219 121.101151 115502.359375 123.116867 113512.320312 132.101913 8742672.0 133.101059 74445.734375 135.116608 69069.742188 137.095932 10697.606445 137.132248 69580.40625 141.127396 36960.125 147.11676 72283.539062 149.132919 65344.773438 151.147751 41161.046875 155.142685 25814.347656 161.132111 102244.945312 163.147766 81248.695312 163.470917 7686.739746 165.163483 44688.875 175.148132 63959.179688 177.163696 27453.865234 179.179184 56605.070312 189.163544 34963.441406 189.426483 6918.366699 198.185074 6938.801758 203.88443 6505.207031 204.183121 6537.336914 210.185623 10888.782227 212.200882 11732.857422 214.144714 7367.413574 217.19429 11573.442383 224.199829 13570.259766 226.215637 11813.075195 227.922226 11583.042969 238.214706 9860.96582 243.210434 7709.602539 245.225922 324095.21875 256.213593 9402.433594 257.639923 7491.21582 261.2211 14336.15332 263.236572 266936.375 278.24646 15166.039062 288.596222 6947.850586 292.263092 38781.75 305.992035 6835.188965 310.274445 9318.78418 331.299774 26444.570312 348.325562 1331769.125 376.320557 165825.90625 394.330231 1490479.625 END IONS BEGIN IONS TITLE=CCMSLIB00016340831 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340831 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340831 SCANS=2426 55.054779 2175.853271 56.29147 954.049438 57.034046 2654.679443 57.070385 13223.412109 60.523914 2708.326416 67.054634 31579.802734 68.057793 1260.656616 69.070259 29831.005859 71.049629 1463.098389 71.085899 13741.272461 75.788437 1070.332153 79.054413 8231.931641 81.070053 45914.796875 82.073418 2231.207031 83.085732 14267.411133 85.028633 1384.341064 85.064873 1173.948975 85.07634 5651.286621 85.101334 7252.587402 86.09655 962961.25 86.217644 1297.563354 87.094131 5116.332031 87.099762 53511.738281 88.112122 6064.255371 89.059784 24746.742188 91.054283 5926.90332 93.070129 9606.186523 95.085564 45380.597656 96.088921 2135.414795 97.064934 6156.404785 97.101112 10029.390625 99.080711 1505.424316 105.070023 5890.452148 106.065491 1398.484863 107.085648 13414.514648 109.101471 28484.689453 110.104668 2198.101807 111.080185 1854.483276 111.117111 2292.084473 119.085571 5989.730469 120.080948 2156.792969 121.101402 16578.755859 123.117012 17485.244141 124.076111 2186.948486 127.112617 1279.031616 128.917465 1128.796997 132.102219 660884.5 133.086395 13049.022461 133.106049 48497.761719 134.089767 1554.085815 134.106415 1915.812134 135.117035 10730.904297 135.587021 1186.770386 137.13327 6128.632812 139.085678 1192.927002 141.127914 1386.26123 147.117203 7429.666016 149.132568 7004.117188 150.308502 1264.433838 151.097351 1951.282715 151.148132 1415.513184 155.142868 1480.054077 161.131897 8539.213867 163.14827 7291.70459 165.163208 1868.842896 175.148392 6739.941895 179.179993 1785.921387 189.164017 1802.658691 195.122849 18195.699219 196.125458 1839.682373 245.226212 12423.995117 246.22963 2530.493652 250.82019 1380.803101 262.664642 1300.495728 263.237488 10667.34082 265.156738 1256.813599 267.448425 1286.774536 271.119751 27280.792969 272.127045 16139.554688 273.130829 2369.254883 333.153076 2030.465332 335.166718 13395.136719 336.169159 2063.145996 337.181396 4958.746582 347.306122 10706.005859 348.326721 31924.033203 349.329163 9823.822266 355.192444 2424.219482 377.319427 11678.402344 378.325104 1989.6073 394.333466 16385.554688 395.195496 7680.007324 395.331573 20284.798828 396.203766 1906.605835 396.331787 2973.649658 END IONS BEGIN IONS TITLE=CCMSLIB00016340832 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340832 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340832 SCANS=2427 55.054928 1229.126465 57.034214 1785.520508 57.045475 4218.641113 57.068283 926.63916 57.070343 7707.29248 59.355888 1031.842651 67.051903 1135.414917 67.055038 7315.94043 69.07019 7886.180176 71.082695 1700.321289 71.085724 9811.974609 72.081711 1341.002441 72.477699 867.350098 79.125359 902.638062 81.07003 11536.446289 81.411545 982.436035 83.086266 4850.068359 85.028816 1912.987061 85.065918 1088.741211 85.076683 1275.43457 85.101768 4277.757324 86.089081 5442.064941 86.096466 188547.75 87.044373 1266.796021 87.099655 9968.394531 88.112587 1435.795288 89.059677 19609.072266 93.070152 3733.222168 95.085564 11959.823242 97.065674 1555.487305 97.101776 1757.725586 99.055489 7924.801758 99.117218 1053.428223 106.065994 1869.394531 107.07122 1148.721802 107.086456 5874.055176 109.095604 1614.740112 109.101234 9210.510742 119.087112 1479.839355 121.102455 5693.050293 123.11792 5137.152344 131.516418 938.821289 132.092621 6386.935547 132.102081 137174.90625 133.087692 8239.743164 133.106567 5596.410156 135.117828 4067.072998 137.133987 2112.705566 147.117905 3499.300049 149.133972 1960.035034 154.696915 1117.116333 161.13382 1574.4552 163.149399 1858.13269 172.471481 1240.783691 177.11409 1366.229492 195.123032 14811.458984 209.359329 1145.464233 245.229599 5341.699219 263.241058 1820.852661 271.097565 1811.583618 271.124634 7362.938965 272.131592 5782.371094 335.166443 9342.561523 336.172974 1836.802246 337.184265 1911.422485 348.285522 1113.727173 348.325775 7414.923828 349.291412 4211.228027 349.334839 1578.518433 355.196777 1347.80188 377.328247 1910.418701 394.291016 1797.709351 394.345337 6111.3125 395.200165 2056.213379 395.334625 5101.849609 396.29599 3304.510254 END IONS BEGIN IONS TITLE=CCMSLIB00016340833 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340833 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340833 SCANS=2428 55.054688 2533.535889 57.070347 9649.637695 64.536278 1092.911011 67.054581 17770.103516 69.070175 17412.191406 71.085808 8990.226562 74.096901 1335.167847 79.054329 4264.853516 80.552231 958.514832 81.070023 26651.677734 83.08564 5106.237793 85.028473 2373.091797 85.076126 1845.007935 85.101349 4943.007812 86.096474 483926.78125 87.04422 1444.950195 87.099678 28488.501953 88.112236 2648.327881 89.059685 14902.793945 91.053917 2060.262207 93.069969 7658.98291 95.085472 24051.648438 97.064857 2074.57959 97.101219 5372.415039 99.080528 1119.645386 105.069756 1878.645874 107.070015 1214.22583 107.085602 7735.332031 109.101334 17029.585938 110.104408 1359.606567 111.080612 1493.916504 111.117058 2048.441162 119.08564 5779.852051 121.101112 7972.265625 123.117157 8856.178711 124.076271 1165.747803 132.102112 405375.1875 133.085968 7745.103027 133.105988 26629.164062 134.500351 1100.684814 135.116852 5718.571289 137.132614 4502.353027 147.117279 6136.583008 149.132599 4412.822266 151.147705 1445.637573 161.132294 4637.723633 163.14856 1925.738892 175.148026 5365.246582 179.179489 2312.272217 189.16478 1343.66333 195.123245 15231.632812 196.126648 2049.17627 197.998062 1132.816406 245.226273 10380.033203 246.230621 1362.313599 263.235779 4637.214355 271.120331 10158.410156 272.126587 6912.901367 335.166168 12460.617188 336.169525 2090.064697 337.180786 1687.785645 347.305267 1942.94812 348.325745 24621.277344 349.289093 3522.228027 349.328949 8203.587891 355.193237 1662.498047 377.320435 6013.32959 394.290009 1298.621582 394.335327 11397.149414 395.19693 6963.375 395.281677 2095.055664 395.330444 11936.020508 396.3284 1857.624512 END IONS BEGIN IONS TITLE=CCMSLIB00016340834 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340834 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340834 SCANS=2429 79.054497 2047.776489 81.069916 11348.583008 83.085587 1903.170898 86.096489 203247.671875 89.059792 7986.685547 93.070229 2456.467529 94.211853 1552.833008 95.085541 9590.100586 97.101318 1913.441772 109.101082 7809.666992 112.07576 3944.093018 121.10144 2080.959961 123.116814 3031.116699 128.070541 2048.588623 132.101898 169241.875 133.101181 1702.76355 138.055176 2253.168457 140.070312 13331.210938 152.07074 1820.07251 156.066605 1997.720215 161.132736 1918.519897 163.147552 1866.932129 195.122482 3511.729492 245.226547 2003.374268 263.235809 2559.08667 348.290009 7684.178223 348.328491 6875.495117 353.266052 17265.634766 366.300873 2960.446533 374.804138 1767.242554 394.295135 56538.292969 394.34079 4350.578613 END IONS BEGIN IONS TITLE=CCMSLIB00016340835 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340835 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340835 SCANS=2430 55.054638 3288.431885 56.372364 570.413452 57.070297 7850.909668 59.049515 1863.733643 63.359688 572.143799 67.054497 8559.676758 69.070168 8849.232422 70.073509 842.635132 71.085838 12282.530273 71.473419 676.526489 77.800484 675.700378 77.898209 601.779785 78.505943 702.755737 79.054443 1456.45166 81.069969 15193.72168 82.073425 1090.070435 83.085579 4228.80957 83.412308 636.584778 85.10144 6655.416992 86.096596 184972.71875 87.099808 9567.038086 88.112061 828.963013 88.234573 755.614685 89.059883 15344.999023 91.054283 1175.676025 93.070076 4427.861328 95.085693 10966.110352 97.065079 1001.120605 97.101372 3173.916016 97.221741 881.457703 98.060471 1113.595825 99.080605 1463.73877 99.863991 632.4729 100.075417 1371.263306 105.069984 1388.536987 105.449493 664.68219 107.070213 715.863464 107.085457 3478.41748 109.101265 8487.811523 111.11702 1010.153137 113.096222 1354.113403 115.075577 968.44751 117.091629 1086.411743 119.086006 1250.092529 121.065941 839.081055 121.101326 4613.831543 123.117043 3589.808105 124.076385 1820.730835 132.102448 132116.53125 133.086395 6071.777832 133.101089 3001.52002 133.106186 7641.058594 135.116959 1729.802734 135.405792 957.90155 137.132599 900.223938 139.075272 815.463684 140.070786 2895.043701 141.127884 932.555725 147.117126 898.524536 149.132172 1643.794189 156.142349 745.107483 159.116547 1046.688354 163.148605 1263.304321 169.512939 732.526672 173.936386 742.960266 175.148102 1420.134766 195.122696 5248.45166 195.471039 734.326172 197.891068 768.337708 198.319519 689.268982 218.067078 874.229187 245.226593 3006.966797 263.23761 1320.235962 263.47879 778.794739 271.121094 15592.37793 272.128326 7533.355957 275.746704 747.940491 348.32608 7307.89209 349.330994 1339.654907 377.303802 1060.96106 377.324677 2514.93335 378.331268 1308.585327 394.278961 1292.912109 394.330963 3743.426758 395.19931 5600.879395 395.220032 1379.637817 396.19812 959.78186 END IONS BEGIN IONS TITLE=CCMSLIB00016340836 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340836 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340836 SCANS=2431 50.42804 545.338806 52.08205 524.340515 52.887726 535.761841 55.054768 3625.361328 57.070423 8429.567383 58.895679 590.746277 59.049679 611.645691 66.204872 625.142212 67.054619 8230.942383 68.016945 686.752686 68.04985 858.08783 69.07029 9336.115234 70.065491 1000.036743 71.049644 742.236145 71.085846 6938.671387 79.054459 1709.207886 80.049858 1028.711182 81.070099 9639.173828 82.065407 1761.500854 83.085732 3971.858398 85.064949 1063.19458 85.101341 4729.103516 86.096611 94227.179688 87.099983 4953.270996 88.112389 720.813049 89.059837 15004.25293 93.069984 5714.161133 94.065437 1234.209351 95.085632 12316.661133 97.101387 3234.093262 99.080589 916.5177 105.07003 3129.791016 107.085739 3766.487549 109.065361 832.112061 109.10154 7685.886719 110.060318 957.310242 111.117271 922.527649 113.309944 696.64032 119.08596 1721.126831 121.10157 4093.308838 123.11731 3396.269531 126.731087 753.672546 132.102432 62029.058594 133.065475 714.730957 133.086411 6363.535156 133.101669 3084.031006 133.106003 1730.674561 135.117355 3114.123291 137.132843 926.532898 139.145279 802.430054 140.071182 2790.81665 145.101913 1125.740967 147.117203 1386.613403 149.132828 2993.642822 157.097214 1437.752563 161.132721 926.446411 163.148087 1323.84436 165.163986 726.791504 169.026596 1548.643311 169.836334 735.311279 177.112717 889.232727 179.0345 1337.95459 180.138565 1002.131775 184.074417 5801.562988 195.12384 5894.986328 196.061539 1101.827271 198.150345 1056.427002 260.906494 751.529907 264.268524 1158.227417 272.128571 1051.570679 272.294922 779.119019 348.325439 2708.01123 358.825195 1109.161255 377.327148 1447.138184 378.264648 1050.301758 393.275909 836.286194 394.276611 3382.671387 394.332092 1034.78418 395.333679 882.344604 395.363831 2803.026855 396.27597 1542.476807 END IONS BEGIN IONS TITLE=CCMSLIB00016340837 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340837 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340837 SCANS=2432 74.253258 0.0 74.253868 0.0 74.254471 0.0 77.377022 0.0 77.37767 0.0 77.378319 0.0 77.380898 52696.121094 77.383568 0.0 77.384216 0.0 77.384865 0.0 79.049431 0.0 79.050095 0.0 79.050758 0.0 79.054764 355707.78125 79.057999 0.0 79.058662 0.0 79.059326 0.0 81.063683 0.0 81.064377 0.0 81.065063 0.0 81.069916 2273709.25 81.074722 0.0 81.075409 0.0 81.076103 0.0 82.06842 0.0 82.06913 0.0 82.069832 0.0 82.073357 99807.046875 82.076874 0.0 82.077576 0.0 82.078285 0.0 83.079773 0.0 83.08049 0.0 83.081215 0.0 83.085526 712186.4375 83.089813 0.0 83.09053 0.0 83.091248 0.0 85.096069 0.0 85.096809 0.0 85.097557 0.0 85.10128 100484.875 85.104996 0.0 85.105736 0.0 85.106483 0.0 86.081451 0.0 86.082207 0.0 86.082962 0.0 86.083717 0.0 86.08448 0.0 86.085236 0.0 86.085991 0.0 86.086754 0.0 86.087509 0.0 86.088264 0.0 86.096619 40353100.0 86.104179 0.0 86.104935 0.0 86.105698 0.0 86.106453 0.0 86.107208 0.0 86.107971 0.0 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111.072456 0.0 111.073563 0.0 111.074677 0.0 111.080223 101882.648438 111.085777 0.0 111.086891 0.0 111.087997 0.0 111.110214 0.0 111.111328 0.0 111.112434 0.0 111.116882 60440.78125 111.121307 0.0 111.122421 0.0 111.123528 0.0 113.089272 0.0 113.090416 0.0 113.091553 0.0 113.096115 52331.46875 113.100899 0.0 113.102036 0.0 113.10318 0.0 119.075607 0.0 119.076843 0.0 119.078072 0.0 119.085472 368460.53125 119.092567 0.0 119.093803 0.0 119.095039 0.0 121.091057 0.0 121.092316 0.0 121.093582 0.0 121.101166 605020.125 121.108879 0.0 121.110138 0.0 121.111404 0.0 123.106697 0.0 123.107994 0.0 123.109291 0.0 123.117065 635500.5625 123.124893 0.0 123.126183 0.0 123.12748 0.0 124.111786 0.0 124.113098 0.0 124.11441 0.0 124.119659 57825.640625 124.124886 0.0 124.126198 0.0 124.12751 0.0 127.103928 0.0 127.105286 0.0 127.106651 0.0 127.112083 47066.722656 127.117561 0.0 127.118919 0.0 127.120285 0.0 131.076721 0.0 131.07814 0.0 131.079559 0.0 131.085251 81279.023438 131.092422 0.0 131.093857 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147.107498 0.0 147.115952 447603.21875 147.125961 0.0 147.127655 0.0 147.129349 0.0 149.119736 0.0 149.121475 0.0 149.123199 0.0 149.131836 351786.9375 149.142517 0.0 149.144241 0.0 149.145966 0.0 150.123459 0.0 150.125198 0.0 150.126938 0.0 150.133926 58535.652344 150.140884 0.0 150.142624 0.0 150.144379 0.0 155.13237 0.0 155.134201 0.0 155.136047 0.0 155.143372 70976.078125 155.150803 0.0 155.152634 0.0 155.154465 0.0 157.089874 0.0 157.091751 0.0 157.093613 0.0 157.101089 58272.988281 157.108551 0.0 157.110413 0.0 157.112289 0.0 159.103592 0.0 159.105499 0.0 159.107391 0.0 159.116913 110644.101562 159.126266 0.0 159.128174 0.0 159.130081 0.0 161.11731 0.0 161.119247 0.0 161.121185 0.0 161.132828 538041.5625 161.144806 0.0 161.146744 0.0 161.148682 0.0 163.132446 0.0 163.13443 0.0 163.136398 0.0 163.148254 362860.96875 163.158005 0.0 163.159988 0.0 163.161957 0.0 165.150925 0.0 165.152939 0.0 165.154953 0.0 165.162994 88843.390625 165.172989 0.0 165.175003 0.0 165.177017 0.0 175.132004 0.0 175.134201 0.0 175.136398 0.0 175.147385 423367.0625 175.16066 0.0 175.162857 0.0 175.16507 0.0 177.149872 0.0 177.152115 0.0 177.154358 0.0 177.1633 83748.757812 177.174469 0.0 177.176712 0.0 177.178955 0.0 179.161789 0.0 179.164062 0.0 179.166336 0.0 179.179993 224146.765625 179.191391 0.0 179.193665 0.0 179.195938 0.0 189.146179 0.0 189.148651 0.0 189.151123 0.0 189.163452 81402.265625 189.176132 0.0 189.178589 0.0 189.181061 0.0 215.158676 0.0 215.161682 0.0 215.164673 0.0 215.176651 53714.640625 215.188843 0.0 215.191833 0.0 215.194824 0.0 245.195236 0.0 245.198868 0.0 245.202515 0.0 245.224365 794991.0 245.24585 0.0 245.249481 0.0 245.253128 0.0 245.256775 0.0 246.203094 0.0 246.206757 0.0 246.210419 0.0 246.228745 210727.5 246.246979 0.0 246.250641 0.0 246.254303 0.0 262.200928 0.0 262.204956 0.0 262.208984 0.0 262.225098 50275.769531 262.241486 0.0 262.245514 0.0 262.249542 0.0 263.20282 0.0 263.206848 0.0 263.210907 0.0 263.235199 596558.375 263.259247 0.0 263.263306 0.0 263.267365 0.0 264.2099 0.0 264.213959 0.0 264.218048 0.0 264.238403 110314.578125 264.258667 0.0 264.262726 0.0 264.266815 0.0 287.911194 0.0 287.915833 0.0 287.920471 0.0 287.939026 55912.964844 287.95755 0.0 287.962189 0.0 287.966827 0.0 292.231628 0.0 292.236359 0.0 292.241119 0.0 292.260071 63870.179688 292.285614 0.0 292.290344 0.0 292.295105 0.0 348.264832 0.0 348.270996 0.0 348.277161 0.0 348.326477 1828439.0 348.364746 0.0 348.370911 0.0 348.377075 0.0 349.279327 0.0 349.285522 0.0 349.291687 0.0 349.328857 589802.625 349.363739 0.0 349.369904 0.0 349.376099 0.0 353.223267 0.0 353.229584 0.0 353.23587 0.0 353.267365 116550.117188 353.301758 0.0 353.308044 0.0 353.314362 0.0 394.240234 0.0 394.247681 0.0 394.255096 0.0 394.329346 902077.625 394.371063 0.0 394.378479 0.0 394.385925 0.0 395.316193 0.0 395.323639 0.0 395.331116 0.0 395.338562 0.0 395.368378 264243.90625 395.398224 0.0 395.40567 0.0 395.413147 0.0 395.420593 0.0 405.948578 0.0 405.956329 0.0 405.964111 0.0 405.995148 55429.75 406.026184 0.0 406.033936 0.0 406.041687 0.0 424.232513 0.0 424.240814 0.0 424.249084 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340838 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340838 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340838 SCANS=2433 74.253723 0.0 74.254333 0.0 74.254944 0.0 75.189247 0.0 75.189865 0.0 75.190483 0.0 75.192963 5067.212402 75.195412 0.0 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364.298615 0.0 364.305206 0.0 376.279907 0.0 376.286835 0.0 376.293762 0.0 376.321442 6812.404785 376.349152 0.0 376.356079 0.0 376.363007 0.0 377.264954 0.0 377.271912 0.0 377.27887 0.0 377.320587 10489.852539 377.355347 0.0 377.362305 0.0 377.369232 0.0 378.288788 0.0 378.295776 0.0 378.302734 0.0 378.330658 5561.276855 378.358582 0.0 378.36557 0.0 378.372559 0.0 393.241089 0.0 393.248505 0.0 393.25589 0.0 393.292877 32133.736328 393.336212 0.0 393.343597 0.0 393.351013 0.0 394.225647 0.0 394.233093 0.0 394.240509 0.0 394.247925 0.0 394.29248 197629.15625 394.338196 30917.759766 394.36792 0.0 394.375336 0.0 394.382782 0.0 395.18634 0.0 395.193787 0.0 395.201233 0.0 395.238495 20233.833984 395.305603 155644.96875 395.365234 523189.875 395.406799 0.0 395.414246 0.0 395.421692 0.0 395.429169 0.0 396.243408 0.0 396.250885 0.0 396.258362 0.0 396.265869 0.0 396.303284 42347.988281 396.366333 82119.625 396.403778 0.0 396.411255 0.0 396.418762 0.0 396.426239 0.0 410.766876 0.0 410.77478 0.0 410.782654 0.0 410.81424 6154.138184 410.845856 0.0 410.85376 0.0 410.861633 0.0 424.237427 0.0 424.245728 0.0 424.253998 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340839 PEPMASS=394.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340839 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340839 SCANS=2434 53.684635 749.44281 55.054794 6566.268066 55.538002 698.40387 57.034061 1126.458984 57.070473 12947.371094 57.71981 645.331421 59.049664 980.672241 60.52393 1671.856689 64.827652 803.617737 66.351151 785.050476 67.05468 26627.966797 68.057953 1007.31543 68.225487 793.609253 69.070328 18032.4375 69.312424 710.311951 71.049393 832.427185 71.085785 14097.87207 72.089119 935.503235 73.06498 2031.567261 79.054352 5611.092285 81.070229 33933.292969 82.073334 731.936523 83.085838 8318.625977 85.101196 7445.95166 86.096512 632385.3125 87.093559 1929.21814 87.099739 32359.925781 88.111961 4889.480469 89.059799 21721.386719 91.054176 5087.874023 93.069916 8463.898438 95.085663 31221.953125 96.08905 1942.019897 97.064972 3082.395752 97.101372 7162.308105 98.984207 1863.953735 99.08049 1912.543213 100.075813 61267.917969 105.069862 3477.677734 107.08593 7559.073242 109.10157 23139.888672 113.000328 1611.562744 113.0961 965.650757 114.091805 1084.957031 115.075531 13276.036133 116.078987 966.887939 117.01162 800.155151 119.085869 4333.533691 120.081261 939.94873 121.088547 833.860352 121.101173 10593.818359 123.080627 995.569519 123.117012 9328.498047 124.076248 1727.040649 124.120834 924.037292 131.085724 972.400635 132.102341 460735.0625 133.086563 7540.15918 133.101669 6538.465332 133.106033 26356.865234 135.117554 4934.701172 137.096664 988.622437 137.133194 5841.336426 137.368088 814.324402 140.070618 1392.30896 142.566589 949.436462 144.573532 832.078369 146.737717 750.945679 147.116821 6692.333984 149.132965 6611.594727 151.14827 1297.262695 154.122635 908.099548 155.010269 7238.749023 157.096848 993.068542 158.630112 832.78125 161.132629 7058.130371 162.1362 1062.584595 163.148422 5463.310059 165.163437 1382.359863 169.026047 1539.798706 175.147903 3675.169922 177.112274 1244.290039 177.164825 1446.2323 195.124039 10544.374023 226.122543 1839.322388 245.226532 9620.066406 263.237885 6954.807129 266.137268 996.153992 271.121094 20329.494141 272.128143 12814.800781 304.548676 854.207886 348.327026 23026.449219 349.330597 8075.274902 363.311798 985.078796 376.321655 1382.926392 377.327728 4101.148926 388.244598 838.594238 394.300812 1152.379395 394.331055 10338.408203 395.197235 5330.55127 395.223328 3138.422119 395.335144 4400.426758 396.201416 959.662109 END IONS BEGIN IONS TITLE=CCMSLIB00016340840 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340840 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340840 SCANS=2435 53.183193 596.614868 55.054775 3771.816895 55.534672 582.260559 56.049915 895.851379 57.069218 967.278381 57.070454 11055.935547 59.049671 686.466248 64.809837 679.701477 67.054665 15864.499023 68.371117 702.53479 69.07032 16590.451172 71.08577 7471.294922 71.206444 628.322937 72.394897 621.342712 78.751549 705.682129 79.054359 3399.764648 80.049721 1618.919312 80.18338 619.683533 80.807083 786.10144 81.070206 18285.753906 82.073349 1445.981934 83.049225 778.370361 83.085793 7081.714355 85.065102 1233.756592 85.101204 4823.602539 86.096504 357371.46875 87.100082 18008.683594 88.112366 1433.948486 88.51976 768.821472 89.059692 11191.397461 91.054596 3176.450195 93.069984 5330.813965 94.065384 1213.958862 95.08564 25672.007812 96.089066 1688.52356 97.06498 1388.657959 97.101265 6606.298828 97.127602 777.917114 98.060371 955.263611 98.984688 1130.464722 99.080505 1547.307373 105.070389 2905.105225 107.085846 5918.541992 109.101616 13123.634766 110.060165 1416.85791 111.080811 1791.484375 111.117462 1331.477173 113.096107 1802.409424 119.085884 3720.953857 120.081276 1194.16394 121.101822 7652.866211 123.117027 6733.508789 124.076263 5019.357422 125.096512 1005.538269 128.010391 727.416687 132.10231 253829.390625 133.086395 3737.943848 133.101685 3356.027832 133.106049 12298.981445 134.775574 882.30011 135.117569 3927.578857 137.133224 1404.901733 140.070633 1092.004639 147.116974 3361.137207 149.132889 1494.623413 151.43689 879.636597 155.011337 10514.953125 156.014664 1861.880615 161.132401 3268.03833 163.148438 3210.593994 165.164459 1208.134521 175.149033 1171.892212 189.163849 1097.691284 195.123718 7249.57959 199.112427 1051.883057 202.019379 867.902222 226.122574 1424.734619 245.226334 4146.881836 263.237335 3095.526123 271.120972 21774.634766 272.127747 14753.320312 348.326813 12657.222656 349.330658 3831.112793 377.32428 1163.712036 394.256287 1130.327637 394.278564 1378.744873 394.304565 1883.321777 394.334259 6776.727539 394.408569 1063.494995 395.197998 6980.47998 395.219635 1299.170166 395.312805 1429.0625 395.335175 1797.105591 402.472382 922.447205 END IONS BEGIN IONS TITLE=CCMSLIB00016340841 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340841 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340841 SCANS=2436 52.984612 980.326172 57.07032 2302.607422 57.429714 954.468201 67.054771 1750.573608 68.765747 1060.810669 69.070374 2889.862061 81.070198 2892.184326 83.085861 2150.5625 83.794838 1049.23877 86.09668 85088.851562 95.085678 5927.305176 97.102119 1353.628418 109.101471 2942.025879 109.489555 1239.364868 123.044235 25898.609375 124.047867 2615.106201 132.102203 60229.460938 149.662827 1056.143677 151.527313 1395.79187 245.226242 1398.243164 326.214874 1678.803223 335.16861 1654.526001 348.327484 4567.585938 393.299408 5133.768066 394.343628 2484.027344 END IONS BEGIN IONS TITLE=CCMSLIB00016340842 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340842 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340842 SCANS=2437 74.253349 0.0 74.25396 0.0 74.254562 0.0 79.049438 0.0 79.05011 0.0 79.050774 0.0 79.054108 587745.25 79.058182 0.0 79.058846 0.0 79.059517 0.0 81.063179 0.0 81.063873 0.0 81.06456 0.0 81.070099 4191928.75 81.074844 0.0 81.075531 0.0 81.076225 0.0 82.06855 0.0 82.069252 0.0 82.069954 0.0 82.073486 123376.226562 82.076645 0.0 82.077354 0.0 82.078056 0.0 83.080254 0.0 83.080978 0.0 83.081696 0.0 83.086006 952053.75 83.089241 0.0 83.089958 0.0 83.090675 0.0 86.086159 0.0 86.086914 0.0 86.087669 0.0 86.088432 0.0 86.096764 66828836.0 86.104309 0.0 86.105064 0.0 86.105827 0.0 86.106583 0.0 86.107338 0.0 86.108101 0.0 86.108856 0.0 86.109604 0.0 86.110359 0.0 86.111122 0.0 86.111877 0.0 87.089569 0.0 87.09034 0.0 87.091118 0.0 87.0942 214596.765625 87.099617 4425860.5 87.10498 0.0 87.105751 0.0 87.106522 0.0 88.105965 0.0 88.106743 0.0 88.107529 0.0 88.112236 510812.875 88.115936 0.0 88.116722 0.0 88.117508 0.0 91.047737 0.0 91.048561 0.0 91.049385 0.0 91.054329 780874.125 91.058632 0.0 91.059456 0.0 91.06028 0.0 91.922745 0.0 91.923576 0.0 91.924416 0.0 91.925247 0.0 91.926086 0.0 91.926918 0.0 91.927757 0.0 91.928596 0.0 91.929428 0.0 91.930382 0.0 91.931221 0.0 91.932053 0.0 91.932892 0.0 93.063606 0.0 93.064453 0.0 93.065308 0.0 93.069565 1111315.75 93.074585 0.0 93.075439 0.0 93.076286 0.0 94.067924 0.0 94.068787 0.0 94.069656 0.0 94.07312 140951.625 94.07666 0.0 94.077522 0.0 94.078392 0.0 95.077332 0.0 95.078209 0.0 95.079086 0.0 95.085243 3189348.5 95.091301 0.0 95.092178 0.0 95.093063 0.0 96.083237 0.0 96.084129 0.0 96.085022 0.0 96.088593 169037.859375 96.093102 0.0 96.093994 0.0 96.094887 0.0 97.059052 0.0 97.059959 0.0 97.060867 0.0 97.064491 187273.734375 97.069031 0.0 97.069939 0.0 97.070847 0.0 97.094437 0.0 97.095345 0.0 97.096252 0.0 97.100784 635720.8125 97.106262 0.0 97.10717 0.0 97.108078 0.0 105.062263 0.0 105.063286 0.0 105.064308 0.0 105.06942 476275.71875 105.075645 0.0 105.076668 0.0 105.07769 0.0 107.077667 0.0 107.07872 0.0 107.079773 0.0 107.086075 839982.375 107.091248 0.0 107.0923 0.0 107.093346 0.0 109.091965 0.0 109.093048 0.0 109.094131 0.0 109.100616 1771186.25 109.108185 0.0 109.109261 0.0 109.110344 0.0 110.097527 0.0 110.098625 0.0 110.099724 0.0 110.104103 167389.28125 110.109573 0.0 110.110672 0.0 110.111771 0.0 111.07373 0.0 111.074844 0.0 111.075951 0.0 111.080391 154242.46875 111.085945 0.0 111.087059 0.0 111.088165 0.0 111.110382 0.0 111.111496 0.0 111.112602 0.0 111.11705 141048.078125 111.121475 0.0 111.122589 0.0 111.123695 0.0 113.088303 0.0 113.089439 0.0 113.090584 0.0 113.095146 124050.039062 113.099785 0.0 113.100922 0.0 113.102066 0.0 119.075645 0.0 119.076874 0.0 119.07811 0.0 119.085503 691996.5 119.091667 0.0 119.092896 0.0 119.094131 0.0 119.405403 0.0 119.406647 0.0 119.407883 0.0 119.412834 141753.484375 119.417763 0.0 119.418999 0.0 119.420242 0.0 121.091362 0.0 121.092628 0.0 121.093895 0.0 121.101479 952520.1875 121.107727 0.0 121.108994 0.0 121.110252 0.0 123.106812 0.0 123.108109 0.0 123.109406 0.0 123.11718 1189101.625 123.123871 0.0 123.125168 0.0 123.126457 0.0 123.127754 0.0 132.083435 0.0 132.084869 0.0 132.086319 0.0 132.087753 0.0 132.102158 56165468.0 132.117142 0.0 132.118576 0.0 132.120026 0.0 133.091904 0.0 133.093369 0.0 133.094818 0.0 133.096283 0.0 133.105011 3879577.5 133.113083 0.0 133.114548 0.0 133.115997 0.0 133.117462 0.0 134.097458 0.0 134.098923 0.0 134.100403 0.0 134.106293 141620.796875 134.11232 0.0 134.1138 0.0 134.11528 0.0 135.104843 0.0 135.106323 0.0 135.107819 0.0 135.11676 810717.4375 135.125595 0.0 135.12709 0.0 135.128586 0.0 137.121582 0.0 137.123108 0.0 137.124634 0.0 137.132248 472929.03125 137.139908 0.0 137.141434 0.0 137.14296 0.0 147.104416 0.0 147.10611 0.0 147.107803 0.0 147.116272 616988.125 147.126511 0.0 147.128204 0.0 147.129898 0.0 149.120285 0.0 149.122009 0.0 149.123749 0.0 149.132385 582159.3125 149.141006 0.0 149.142731 0.0 149.14447 0.0 151.10199 0.0 151.10376 0.0 151.105515 0.0 151.112564 121890.898438 151.119614 0.0 151.121368 0.0 151.123138 0.0 151.135468 0.0 151.137238 0.0 151.138992 0.0 151.147812 225293.625 151.156693 0.0 151.158447 0.0 151.160217 0.0 161.117706 0.0 161.119659 0.0 161.121597 0.0 161.131287 552321.6875 161.142929 0.0 161.144867 0.0 161.146805 0.0 163.132523 0.0 163.134491 0.0 163.136475 0.0 163.148331 537508.125 163.158249 0.0 163.160233 0.0 163.162201 0.0 165.151169 0.0 165.153183 0.0 165.155197 0.0 165.163254 135180.890625 165.171295 0.0 165.173309 0.0 165.175323 0.0 165.215607 0.0 165.217621 0.0 165.219635 0.0 165.227692 110709.625 165.235764 0.0 165.237778 0.0 165.239792 0.0 175.132355 0.0 175.134552 0.0 175.136749 0.0 175.147736 553225.3125 175.160919 0.0 175.163116 0.0 175.165314 0.0 179.164337 0.0 179.166611 0.0 179.168884 0.0 179.180267 159311.765625 179.189377 0.0 179.19165 0.0 179.193924 0.0 189.148941 0.0 189.151413 0.0 189.15387 0.0 189.163742 126096.242188 189.173935 0.0 189.176407 0.0 189.178864 0.0 225.064911 0.0 225.068115 0.0 225.07132 0.0 225.084137 131689.34375 225.097153 0.0 225.100357 0.0 225.103561 0.0 245.195572 0.0 245.199219 0.0 245.202866 0.0 245.224716 1576543.0 245.246216 0.0 245.249847 0.0 245.253494 0.0 249.613327 0.0 249.617065 0.0 249.620804 0.0 249.635773 122085.109375 249.65065 0.0 249.654388 0.0 249.658127 0.0 260.478149 0.0 260.482147 0.0 260.486145 0.0 260.502075 115478.257812 260.518036 0.0 260.522034 0.0 260.526001 0.0 263.20697 0.0 263.211029 0.0 263.215088 0.0 263.235352 641379.0 263.259644 0.0 263.263702 0.0 263.267761 0.0 264.214355 0.0 264.218445 0.0 264.222504 0.0 264.2388 143033.765625 264.259888 0.0 264.263947 0.0 264.268036 0.0 344.376404 0.0 344.382477 0.0 344.388519 0.0 344.412781 119312.546875 344.437042 0.0 344.443085 0.0 344.449158 0.0 348.251984 0.0 348.258148 0.0 348.264313 0.0 348.282806 109256.375 348.326965 2797385.25 348.363525 0.0 348.36969 0.0 348.375854 0.0 349.278107 0.0 349.284302 0.0 349.290466 0.0 349.327637 813419.0625 349.364288 0.0 349.370483 0.0 349.376678 0.0 394.245392 0.0 394.252838 0.0 394.260254 0.0 394.297394 242979.203125 394.331848 1521184.125 394.364227 0.0 394.371643 0.0 394.379089 0.0 394.386505 0.0 395.286957 0.0 395.294434 0.0 395.30188 0.0 395.331696 180166.421875 395.361542 0.0 395.368988 0.0 395.376434 0.0 424.233154 0.0 424.241425 0.0 424.249725 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340843 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340843 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340843 SCANS=2438 50.537788 931.005432 51.511501 943.038147 55.05479 1183.755859 55.163837 944.973022 57.070278 1703.668701 67.054596 6461.84082 69.070091 5581.923828 81.070038 11003.792969 83.085594 2705.111816 86.09655 127214.882812 93.070045 1285.268921 95.085526 9613.477539 97.101402 2456.179688 107.085533 1338.049316 109.101181 5238.562012 111.564194 1014.122131 119.085876 2007.151733 121.100876 2262.856445 123.116829 2757.808105 132.101913 100255.9375 133.103622 2018.588623 147.116638 1301.282715 175.148331 1517.736328 238.946594 1503.462402 245.226761 1835.173462 263.236572 1750.613281 335.16748 8176.944336 348.326172 7952.401855 394.335571 2099.979248 395.363464 8725.492188 END IONS BEGIN IONS TITLE=CCMSLIB00016340844 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340844 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340844 SCANS=2439 61.390499 1000.654785 86.096542 9426.828125 90.976814 1203.27063 99.777672 1203.484619 111.209129 1055.400391 117.630363 1063.118164 132.10199 6410.120605 183.067612 1045.226318 199.545074 1299.000977 254.551987 1313.69873 326.215637 1263.821411 335.167633 2314.684082 349.384277 1286.141113 394.258453 1691.729492 394.345673 2396.859619 END IONS BEGIN IONS TITLE=CCMSLIB00016340845 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340845 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340845 SCANS=2440 51.861546 704.751099 55.054787 4660.485352 56.049927 742.37439 56.723423 642.642273 57.033875 1141.433228 57.070484 11012.702148 58.476295 716.691711 58.49284 682.659363 59.049683 3555.004395 62.217884 890.082336 66.630676 732.886047 67.054688 18463.96875 69.070335 16948.353516 70.07373 949.994629 70.097939 796.246582 71.085785 12143.941406 73.065002 1544.974609 74.096794 994.055603 79.054367 5801.200684 81.070259 28483.390625 82.073364 1336.153076 83.049606 761.24707 83.085922 7587.271973 85.065125 1390.961182 85.101204 8335.208008 86.096527 454602.84375 87.099724 22061.4375 87.102837 907.586731 88.112381 3860.519531 89.059807 19386.445312 91.054207 4578.271484 93.069931 8556.601562 94.073624 1085.336548 95.085648 28138.232422 96.089081 1429.969971 97.065002 2997.662109 97.10125 5619.974121 98.984238 1426.175781 99.080521 1984.084839 99.117012 822.247131 100.075813 179168.765625 101.079475 8456.611328 105.070412 3663.765381 106.065269 1824.997437 107.070656 780.693726 107.086006 6041.230469 109.06543 836.467285 109.101631 15525.030273 111.080833 1381.861572 111.116936 1169.894165 113.09613 897.382935 114.091843 1020.299072 115.071388 1116.443604 115.0755 33037.730469 119.085663 6158.922852 119.601585 815.00415 121.101799 6916.961914 122.104767 803.307861 123.116913 6680.720703 124.076286 1535.023315 132.102356 332807.78125 133.086395 7031.970215 133.101715 5780.327637 133.106079 17068.210938 135.117584 5166.90332 137.133255 4841.632812 140.070663 1937.734497 141.127762 932.768555 145.101822 1739.637817 147.117004 4488.930664 149.132919 4587.373047 151.112198 1107.122803 151.148315 1300.988403 155.010437 6623.346191 157.096893 1220.988403 159.116409 1307.812988 161.132126 6020.593262 163.148468 4668.880371 169.026093 1037.291748 170.659485 788.568298 175.149063 4146.421875 192.176956 844.120239 195.124008 8157.956055 199.065842 896.861755 205.195023 793.904358 217.110962 794.18573 243.211853 792.953247 245.226791 6780.971191 263.237396 4362.202148 271.121094 7248.183594 272.127533 8746.133789 281.20752 949.737732 284.292114 854.815674 348.326874 15241.34082 349.330719 1615.356567 377.324371 4124.395508 394.256378 953.115906 394.30835 1109.225586 394.329407 11321.606445 394.404938 1200.314941 395.197357 4341.33252 395.22345 2996.912354 395.312897 1379.29126 395.335266 2697.404297 END IONS BEGIN IONS TITLE=CCMSLIB00016340846 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340846 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340846 SCANS=2441 57.070343 2973.511719 57.367268 1030.233154 64.345284 1037.332153 64.62677 954.417358 67.054512 5157.558594 69.070251 7363.086426 71.085854 2589.97876 81.070206 10640.980469 83.085808 1696.797974 85.101448 1354.415405 86.096558 148608.46875 87.099739 1593.682007 88.112213 1359.055908 89.059769 5895.026855 89.817749 1140.762085 93.069778 5297.523926 95.085457 11352.578125 96.153221 1230.324219 107.085632 2441.659912 109.101242 7521.839844 113.05954 2301.535645 119.08577 1391.536255 121.100838 1839.118652 123.116669 2783.746338 123.486282 1155.80481 132.101959 96514.695312 133.104248 2015.693848 147.867722 1084.822998 153.912262 1065.088379 160.646118 1149.370728 161.132736 2414.544189 199.169403 2750.186523 227.20076 47934.078125 228.203857 1840.907349 269.195343 1380.645996 269.248444 2312.828125 270.250763 7923.777832 271.253235 1513.940552 348.325562 7683.317871 393.209778 23773.158203 393.348846 2121.315186 394.213104 43921.113281 394.342529 7081.644531 395.217133 6842.248047 395.274719 4218.572266 408.665375 1663.812012 END IONS BEGIN IONS TITLE=CCMSLIB00016340847 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340847 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340847 SCANS=2442 55.054729 12347.808594 56.049805 1504.138062 56.606514 1187.158691 57.033947 5204.623535 57.070358 24889.126953 59.060837 1489.383179 60.523697 2344.261475 62.125252 1152.69397 63.969753 1080.500854 67.054504 35912.359375 68.057938 1325.896362 68.931396 1241.395752 69.070183 51423.210938 69.162201 1216.655151 70.06543 6282.787598 70.073631 2702.583008 71.085808 86912.960938 72.081253 1620.784058 74.096733 2437.440918 77.382851 1248.504395 79.054398 13619.504883 81.070038 63500.113281 82.073448 3050.025879 83.049469 1834.509277 83.060455 1432.858276 83.085709 21653.779297 84.08078 1331.453857 84.088722 1294.099854 85.064713 3329.771729 85.076111 24363.830078 85.101318 8191.632324 86.096489 943755.9375 87.092392 6700.930176 87.099724 57336.339844 88.112083 163046.8125 89.059715 16399.505859 91.054092 9331.681641 93.070007 17579.556641 95.085548 58039.980469 96.088928 2369.163818 97.064911 9128.28418 97.101273 18681.011719 100.075851 8719.480469 104.88604 1530.072876 105.070068 8520.65918 107.085526 18811.390625 107.49369 1328.918579 108.088478 1456.433716 108.966888 1313.560913 109.064674 1322.804077 109.10125 41090.464844 110.104385 2615.243164 111.080856 3098.665771 111.11721 8390.658203 113.00032 1498.869751 113.095901 2142.105957 114.091446 9030.295898 117.070267 1707.952515 119.085785 10936.931641 121.101227 34274.292969 123.044182 57302.148438 123.116867 21455.484375 124.047714 11795.517578 124.120285 1640.751953 125.096306 2531.129883 125.132523 1806.27356 128.070831 1571.932007 130.086609 1589.440918 131.085403 1731.533325 131.118118 8668.082031 132.102112 742924.8125 133.086044 7839.224121 133.106033 54832.511719 134.105347 2774.845459 135.116653 24721.105469 137.059998 2144.452881 137.096695 2677.489746 137.132858 8322.134766 140.070297 1454.221558 140.732727 1269.179443 143.085419 1776.411255 145.101212 4943.612793 147.116745 15003.545898 149.132584 12672.450195 150.136597 2023.74646 151.096436 1363.460327 151.111771 2197.714355 151.147568 2650.590332 153.127563 1816.276367 155.107101 1522.567627 156.137878 1922.254028 159.117157 6805.146973 161.132523 12828.19043 163.148132 8662.928711 165.164078 2366.416748 169.026535 2675.962402 175.1483 9774.499023 176.142868 2722.941162 177.16394 2503.536865 179.179459 1687.850342 181.159714 1498.894043 184.074051 10520.826172 187.148514 1653.089844 189.164093 2469.349854 191.179428 2011.38623 195.123093 17002.964844 195.138824 2081.5 196.12767 1671.768433 199.108414 1508.084106 199.147385 1397.502075 202.123337 7704.27832 217.146088 2606.834473 241.19545 1831.108276 245.226166 12424.760742 253.194443 1783.568848 258.221039 27547.529297 263.237762 7793.922363 264.241669 2475.551758 264.268951 6495.586914 276.231476 80859.945312 277.215088 9218.688477 294.240784 1493.634888 296.127747 6491.246094 311.151764 7380.528809 323.163177 4657.95752 324.158539 22321.666016 325.164459 5895.152344 325.384338 1560.2771 334.295349 1730.817505 335.305237 2366.55127 339.18219 1598.895874 340.190338 42065.746094 346.310028 2140.562012 347.305298 21200.486328 348.326416 39013.785156 349.288727 2701.771973 349.329468 9974.295898 350.334991 1879.328247 352.189728 2820.549561 359.304626 3121.262939 362.283447 1849.619629 364.320862 136863.921875 375.326843 2635.77417 376.326385 8314.963867 377.270386 5599.043457 377.317444 24463.148438 378.323639 3080.804443 378.370941 3777.215332 379.226105 8311.112305 380.221893 68838.929688 381.224579 15778.750977 393.346252 1797.743652 394.291718 1341.012451 394.333405 18913.863281 395.326874 58222.351562 396.253479 125748.75 396.340424 31866.574219 396.386017 2964.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016340848 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340848 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340848 SCANS=2443 79.054863 4746.203125 81.070442 20680.017578 83.086166 3935.133545 85.690857 2433.26001 85.883896 2434.736328 86.061028 3772.80957 86.097069 340213.78125 86.15242 2927.861084 91.506226 2411.580811 93.070389 6818.750488 95.086288 20832.722656 105.070602 3316.708252 109.10157 12317.8125 115.0756 2388.91626 117.846848 2357.543213 119.084862 3001.555908 121.101601 3894.064209 123.116898 3768.086426 132.102097 260033.171875 133.100525 4064.22583 135.116867 3485.126953 147.117111 3275.236816 151.145966 2386.770996 161.132294 6197.600098 163.147308 2808.657959 245.227203 4733.934082 263.236816 3818.20166 269.22995 2416.657227 335.165649 19407.162109 348.326599 23736.605469 376.192749 2521.541016 376.466461 2494.431885 394.212646 4611.916504 394.33429 10182.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016340849 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340849 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340849 SCANS=2444 50.387802 909.513855 57.070301 2438.062256 63.335106 1091.664185 65.760262 955.10199 67.054535 5901.633789 67.80896 1114.635986 69.070221 4918.38623 69.883987 964.761414 70.066231 1179.21167 71.085976 2190.412354 79.054756 1638.574585 81.070045 11392.112305 83.085838 2177.666504 85.10173 1824.146851 86.096664 99294.734375 93.070099 1518.234985 95.08577 7276.380859 97.064751 1346.311768 97.101295 2327.389648 98.984459 1325.748657 107.085854 1277.806885 109.101349 4230.866699 112.999954 5701.766602 119.085899 1391.481689 121.101562 1804.758667 123.044388 20141.113281 123.116783 1443.150757 132.102173 86464.84375 133.100891 1252.564575 155.010574 6973.595215 161.918488 1149.456299 169.026321 4802.947266 189.005692 1586.594482 211.493866 1237.829102 219.036819 1279.353149 245.22673 2272.63623 292.75528 1410.47168 325.212067 6829.791504 326.215424 6983.445801 348.327911 4845.09375 353.159637 1738.133057 394.334869 7660.532715 END IONS BEGIN IONS TITLE=CCMSLIB00016340850 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340850 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340850 SCANS=2445 67.054222 553.0 69.07077 334.0 77.038391 91.0 79.053452 306.0 81.070183 2066.0 82.073639 272.0 83.049286 92.0 83.087265 205.0 86.096375 24064.0 87.099464 1206.0 91.054962 584.0 93.069336 701.0 95.045456 113.0 95.085274 3282.0 96.090553 127.0 97.065742 205.0 97.100609 323.0 99.081993 131.0 105.044647 225.0 105.068703 505.0 106.073631 165.0 107.085686 655.0 108.088814 124.0 109.100395 1952.0 110.102798 156.0 111.07975 247.0 111.114784 129.0 113.095993 74.0 119.085831 574.0 121.100395 1168.0 123.116219 861.0 124.119377 128.0 125.097336 136.0 132.101349 25036.0 133.102386 3043.0 134.105942 334.0 135.116333 775.0 137.096237 92.0 137.132401 787.0 139.111389 85.0 145.099396 103.0 147.116364 871.0 148.119507 147.0 149.132355 566.0 151.117386 88.0 151.147217 394.0 153.125961 187.0 157.100708 169.0 161.131714 865.0 162.132614 106.0 163.147141 550.0 165.160446 133.0 167.143387 86.0 175.14888 550.0 177.162033 209.0 179.179153 276.0 181.157196 101.0 184.074478 152.0 189.1633 220.0 219.211609 115.0 235.14537 140.0 245.22551 801.0 246.225922 196.0 249.162704 166.0 263.235931 1403.0 264.236633 298.0 348.325317 641.0 374.312866 76.0 375.302643 209.0 376.312561 82.0 393.215515 73.0 394.326172 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340851 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340851 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340851 SCANS=2446 79.054565 79218.578125 81.065399 15437.614258 81.070099 365842.28125 82.073555 18562.236328 83.085785 95700.445312 85.101257 34396.015625 86.096588 5300571.5 87.094337 16911.398438 87.099831 331263.1875 87.105042 15257.285156 88.112144 48562.921875 89.059868 11034.71582 91.054352 48813.167969 93.070015 116893.648438 95.085632 305944.03125 95.09137 14830.626953 97.065041 29587.103516 97.101173 80155.296875 99.080498 9680.323242 105.069984 82208.140625 106.07341 8827.920898 107.085678 101903.539062 109.10128 203499.5625 110.104424 8104.754883 111.080627 11588.129883 111.11692 50451.222656 114.054985 7981.89502 117.070259 11733.193359 119.085464 88902.742188 120.087967 7675.321289 121.101158 124059.921875 123.116898 116813.890625 125.132408 9227.083008 131.085556 33160.285156 132.10202 4011473.5 133.085388 8743.904297 133.10611 258875.3125 134.105606 18397.191406 135.116547 56662.824219 137.13269 43336.722656 145.101318 102700.585938 147.11702 102758.0625 149.132507 72262.265625 151.148605 11243.555664 154.121796 8517.09082 155.142868 9896.314453 157.101456 13843.498047 159.117203 115568.210938 161.132812 94935.460938 163.148849 61128.800781 165.163895 11519.544922 168.043121 7843.164062 173.132477 31311.046875 175.148117 47232.8125 176.150177 7398.624512 177.164322 15028.026367 179.180862 12141.423828 189.163559 14586.817383 199.147842 16608.970703 203.179367 9379.117188 213.163239 12967.630859 214.352875 8213.753906 241.193954 12531.888672 245.226379 121389.101562 246.229355 11962.134766 255.209732 9241.487305 263.236359 68966.34375 292.262207 14647.262695 348.326721 172177.25 349.329071 47650.757812 353.2659 41297.964844 354.270325 10895.032227 376.321747 9439.328125 394.332916 79686.40625 395.370636 182508.765625 396.370758 28433.285156 END IONS BEGIN IONS TITLE=CCMSLIB00016340852 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340852 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340852 SCANS=2447 53.522015 853.376343 54.465546 753.547852 55.018478 1142.285156 55.054764 17692.400391 56.04998 1661.998047 57.033997 17208.605469 57.070408 38116.554688 58.029285 1877.83252 58.073772 1763.981079 59.049644 4272.15332 60.04488 5289.266113 60.524078 2041.497803 60.799133 731.120911 61.834743 758.526184 62.060535 5276.79541 65.039024 851.460693 67.054642 50516.339844 68.058014 3629.551514 69.033775 1197.528931 69.04525 1141.110718 69.070267 72898.414062 69.787758 798.405334 70.065498 15543.629883 70.0737 4763.276367 71.049431 6587.109375 71.085884 41251.683594 72.044731 1195.623901 72.081032 1419.423218 72.089363 1171.741943 73.065163 2194.356445 74.096725 1722.437378 75.04438 9108.927734 75.959457 916.89563 79.054512 15730.158203 80.049759 3498.829834 80.057823 976.635254 81.070122 84914.445312 82.065414 6575.567383 82.073509 6356.901367 83.0494 4801.421875 83.085754 46396.445312 84.080963 5237.953613 84.08918 2091.45166 85.064919 5172.380859 85.101357 19909.292969 85.103775 1231.895752 86.075394 1581.208618 86.096603 1068083.625 87.044266 4671.647461 87.093658 4247.134766 87.09993 59141.039062 88.112198 32068.310547 89.05983 58092.742188 90.063103 2131.511719 91.054344 17442.46875 92.057701 1438.456421 93.07003 25526.681641 94.065239 7092.402832 94.073418 2259.452148 95.049316 1831.770386 95.085655 75313.835938 96.044449 1172.457886 96.080826 1479.929565 96.088989 6284.046387 97.064987 7065.308105 97.101379 27184.164062 98.060127 4145.881836 98.10463 1008.055603 99.080658 3843.776611 99.116928 1374.565308 100.075813 11138.49707 100.112427 1353.775879 101.05983 2028.505859 103.039177 10429.279297 105.070175 17303.230469 106.065376 3695.908691 106.073494 2207.413818 107.049492 1150.695312 107.070465 4912.587891 107.0858 25429.599609 108.081139 2324.463379 108.089104 1898.079102 109.064987 4298.625977 109.101509 54463.28125 110.060234 2171.201904 110.10482 4994.295898 111.080711 5584.773926 111.117073 9635.899414 113.000092 40045.90625 113.05983 1561.423828 113.09639 3911.498535 114.091682 1463.736328 115.075745 7893.253418 116.070923 941.436829 117.070168 3915.126709 119.085899 18048.189453 120.089439 1390.074341 121.065117 1378.666016 121.101578 24504.498047 122.104988 2231.162598 123.044487 2265.696289 123.08078 3660.237793 123.117249 25756.841797 124.120682 4750.333984 125.096626 4565.254883 125.132996 5214.334961 126.128258 8185.135742 127.112122 1481.052979 128.071106 3765.037354 129.054932 1322.819092 130.087006 1572.679932 131.070938 4861.941895 131.08609 9607.016602 132.102448 750613.5625 133.086411 24808.964844 133.101486 15370.451172 133.10585 44207.390625 134.089554 1302.699829 134.097076 1328.86377 134.105194 3895.152588 135.081039 2110.769775 135.117279 21864.898438 136.120941 1351.72583 137.060333 1508.252441 137.096619 4493.055664 137.133057 10245.241211 138.128342 1349.42688 139.087265 4978.920898 139.112457 2066.062744 140.071106 26849.771484 141.12822 1185.088867 141.291809 1273.570435 142.123123 1208.247803 143.086151 1229.25061 145.101669 12078.076172 146.105225 1542.713989 147.117401 15247.102539 148.121017 1755.113037 149.081161 2182.623535 149.096756 2024.052979 149.132828 13668.654297 150.127869 1743.626709 150.136414 1269.176636 151.096893 1923.821289 151.111923 4045.137695 151.123276 1521.167725 151.148361 5871.550781 152.12709 1021.623657 154.086823 1195.290527 154.122849 3898.830322 155.010559 2155.635986 157.096634 11943.225586 159.116989 10040.591797 161.096329 1506.689941 161.132675 13353.8125 162.128082 2067.55957 162.136063 2317.921631 163.096634 1364.355469 163.112366 1288.698608 163.13118 1487.568604 163.148224 9181.375977 164.143906 4194.354492 165.12738 1890.993774 165.164368 1960.80188 166.159286 4076.616455 167.107178 1129.730591 167.143219 1082.461914 167.162598 1518.261841 168.83699 1000.129883 169.026352 65141.402344 170.0298 1474.686279 171.11731 4245.575195 172.120865 1124.994507 173.096802 1454.924072 173.133072 2061.576416 175.148819 8073.582031 176.152008 1710.205811 177.112717 6599.007324 177.12822 1970.712158 177.164536 2075.749512 179.034592 1097.513428 179.143753 3694.143066 179.179993 1653.101562 180.138626 4061.32373 181.107864 1639.278442 181.260208 1020.860413 183.117844 2066.812744 185.133636 4179.828613 187.148773 3799.260986 189.164215 5916.460449 193.123169 1469.96228 195.123734 21581.091797 196.095444 1399.477051 198.149918 1887.122925 199.1129 3449.038086 199.150085 1806.160034 201.164612 3956.783936 202.123169 4306.199707 203.179565 1246.936523 207.157959 1185.332397 211.148987 1807.348022 212.202255 1075.090576 213.164917 1283.257568 215.179764 1128.080688 219.211075 1478.600464 220.133286 1124.013184 226.144135 1366.771362 227.915741 1057.874756 234.149628 1430.931885 234.752029 1209.284668 235.152527 2037.602173 236.165237 992.368835 238.180573 2127.935059 239.184097 1661.855957 245.226395 11118.374023 246.230209 4162.185059 246.633591 984.850952 251.179779 1490.421753 253.195404 1479.517578 255.211243 1651.331543 261.221985 1308.293091 263.237274 10690.974609 264.240509 1256.492554 265.15918 1074.306152 268.116364 1248.950806 275.128479 1616.824585 276.233185 1873.041382 276.269073 6593.273438 279.232361 1313.903809 280.264832 1263.261963 292.263367 2250.732422 295.132904 1021.038696 296.128998 2181.436523 296.22348 1255.353027 298.142761 1048.543945 299.220123 1568.285034 303.232208 1746.181519 304.235809 1605.681519 304.263702 4180.738281 307.246674 1352.216187 311.151947 4695.96875 316.227417 3600.20874 316.244995 1613.99585 317.231079 6109.96582 317.248322 1513.014038 320.129456 1635.554443 321.261597 4402.748535 322.25827 1563.111694 323.165161 2186.171387 324.159454 8885.313477 330.243744 1437.728516 334.237823 3820.727051 334.257812 5870.953125 335.241974 7060.708984 338.13916 4521.571777 338.268951 4413.274414 339.141876 1192.408569 339.273224 7618.53125 340.191315 18555.052734 345.243103 2136.612549 348.253448 1177.021851 348.326569 26002.402344 349.256836 2286.202393 349.330353 9666.575195 350.210419 1404.684937 351.26535 4023.54541 352.249237 1609.124023 352.267914 8742.288086 353.252045 4982.146973 353.271851 1384.658936 354.301727 986.756042 359.294922 1001.607239 364.321686 3995.479248 376.268219 7655.882324 376.323547 1354.72644 377.267609 6528.075684 377.326874 11679.34668 378.331635 1341.961548 378.373962 3871.203369 379.228516 1757.12793 380.222504 25640.306641 381.225891 4792.212402 393.275818 7834.537109 394.257538 2261.162842 394.279053 24889.265625 394.301361 1675.388062 394.329834 19602.808594 395.222198 3392.552002 395.333893 7430.836426 395.367462 7138.580078 396.254028 48213.449219 396.312134 4117.333496 396.386139 7207.834473 END IONS BEGIN IONS TITLE=CCMSLIB00016340853 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340853 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340853 SCANS=2448 67.056976 130.0 81.070351 452.0 86.096474 6807.0 87.098595 430.0 91.053757 121.0 93.070335 362.0 95.085678 886.0 105.070984 219.0 106.076111 85.0 107.084343 299.0 109.101181 784.0 111.077209 94.0 119.085548 145.0 121.098877 279.0 123.11657 214.0 132.101273 7459.0 133.101898 790.0 135.117004 270.0 136.076324 147.0 137.131683 160.0 139.115082 85.0 147.119781 206.0 149.13205 253.0 151.147308 153.0 161.129822 244.0 163.148087 276.0 175.148804 137.0 189.162323 93.0 245.226883 277.0 246.226181 97.0 263.232635 360.0 264.236755 89.0 348.323242 192.0 394.334442 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340854 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340854 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340854 SCANS=2449 50.462917 948.537842 55.05497 1078.593994 57.034203 4230.489746 57.06834 875.147583 57.07074 6570.515137 58.787449 995.204773 67.055046 5450.654785 69.070641 7239.355469 71.085762 9311.597656 75.922745 936.937866 81.069954 10920.626953 83.085976 2134.442139 85.029213 1520.981323 85.076973 1433.746704 85.101883 4242.57959 86.091576 6142.04834 86.096443 135245.46875 87.100494 7188.663574 89.059662 18094.642578 91.05442 1132.727783 93.07058 2057.492188 95.085358 11931.263672 97.101707 3510.415283 101.542847 1066.669922 104.274956 917.087158 105.071114 1762.276367 107.086334 1973.932861 109.095695 1270.406494 109.101166 7685.496582 113.458603 1009.978394 119.086693 1004.374878 121.102318 4744.5 123.118134 4579.324707 127.076454 1098.524902 132.102036 90920.695312 133.086182 8265.288086 133.106689 6177.21582 135.117905 1506.361572 147.118317 1756.654785 153.096176 1069.227539 161.134979 1840.836548 163.149033 1770.292847 173.936249 1011.718079 177.113678 1181.389648 178.052902 1242.666626 184.075302 4532.446777 195.122833 14158.200195 245.229111 2023.103638 263.239746 1294.766602 271.124176 10237.75293 272.12619 7443.209961 333.156555 4246.672852 335.165039 14920.228516 336.175293 4569.225098 337.186707 1909.387939 348.33075 4039.037354 394.341156 4089.355225 395.201019 5341.696777 END IONS BEGIN IONS TITLE=CCMSLIB00016340855 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340855 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340855 SCANS=2450 57.070351 2225.371826 64.582413 1160.597656 67.054649 4933.93457 68.396912 974.438293 69.070198 5780.171875 71.085854 1870.66333 72.383186 1042.384399 74.667313 1032.987671 79.05423 1622.431519 81.069962 8212.044922 83.08577 2251.520508 85.101181 1272.709229 86.096634 132722.734375 87.09996 2665.54834 88.27375 1215.484253 93.070107 2437.809326 95.085739 10771.748047 97.101189 1761.919189 98.984283 2205.641846 107.085754 1498.016479 109.10144 5076.578613 121.101425 2916.735352 123.044121 4968.33252 123.116707 1175.195679 132.102097 103902.625 133.101746 1404.027588 149.133316 1538.93396 155.011078 2463.243896 161.132965 1533.182861 163.304657 1105.8479 236.213089 1177.792358 245.227661 1886.687256 268.410706 1520.176758 335.170197 1458.405884 348.327179 6759.460449 394.336273 5640.905273 END IONS BEGIN IONS TITLE=CCMSLIB00016340856 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340856 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340856 SCANS=2451 55.054764 1461.901611 57.070301 1676.821533 67.054764 8720.380859 69.070267 5170.29834 71.958694 1046.295776 81.070107 11932.333984 83.08551 2630.763916 86.096611 196451.8125 87.099991 5885.986816 88.045197 1131.00354 93.070015 1496.023926 95.085617 16423.541016 97.064941 1597.38916 97.101425 1673.640747 105.070129 1295.60437 107.085983 2028.250244 109.101364 11092.84082 116.443993 1195.855713 119.086266 1524.685791 121.101906 1645.814087 123.117027 5831.631836 132.102097 147236.78125 133.104706 6024.727539 135.116837 1793.105591 147.116486 1746.300049 148.393906 1063.541748 151.1483 1469.646973 155.010803 1875.641357 161.132553 2182.01123 175.147415 1572.301147 179.179199 1285.012939 245.22554 1958.317871 263.23645 2001.046509 265.112305 1405.234985 321.2099 2192.093018 339.220825 4916.137207 348.326233 11226.583008 394.336182 7385.229004 395.209198 2466.871826 END IONS BEGIN IONS TITLE=CCMSLIB00016340857 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340857 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340857 SCANS=2452 50.752838 31312.552734 55.054729 346233.34375 56.978886 29354.650391 57.033962 31930.947266 57.070259 246160.359375 60.522678 42340.351562 60.525391 48952.402344 67.054642 1512847.75 69.066444 45710.914062 69.070251 1401435.5 71.085991 164856.640625 79.054573 342441.21875 79.679665 32490.125 81.070107 2208791.75 82.073036 38169.242188 83.085754 480953.21875 85.101517 82471.882812 86.096581 47087156.0 87.094574 62545.695312 87.099846 1051345.875 88.11232 416374.5625 91.054321 231493.609375 93.069954 582782.6875 95.085617 2265990.0 96.088699 36790.050781 97.064758 212724.296875 97.101517 243765.71875 99.080376 61126.511719 105.070137 255431.5625 107.085625 410415.15625 109.101288 1187988.5 111.080643 76527.429688 111.116905 55858.023438 119.085686 361766.0 121.101257 608073.1875 123.116783 673567.5 125.095665 34134.449219 132.10202 32540446.0 133.106155 825318.6875 135.116943 289674.34375 137.132614 271130.96875 147.116409 295206.625 149.133179 255765.625 151.148315 71424.421875 155.142929 46099.695312 161.13266 473971.0 163.147598 320321.46875 165.126617 42518.109375 165.16423 139062.984375 172.265442 36738.976562 174.408783 35268.21875 175.14856 244478.6875 177.163574 45812.402344 179.179504 84238.148438 189.164459 52818.507812 224.199707 45125.800781 227.924637 152178.96875 245.226425 640536.1875 257.640259 45123.90625 261.222717 45688.644531 263.235626 395600.53125 292.26297 78504.882812 348.326294 1665377.0 349.330475 191183.9375 376.321625 67884.359375 394.216675 42213.871094 394.331635 607302.5625 395.335114 52273.683594 END IONS BEGIN IONS TITLE=CCMSLIB00016340858 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340858 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340858 SCANS=2453 50.531624 1031.826172 53.039021 927.498962 55.018375 1076.926758 55.054771 34840.265625 56.050011 2529.066162 57.034012 51320.742188 57.070408 69793.390625 58.065617 1315.141357 58.07365 1147.761353 58.834736 868.051514 59.049694 5343.505859 60.04491 7893.65625 60.523533 1556.162354 60.524818 1526.94873 60.999687 858.812256 62.060555 1002.378906 64.890686 1027.141846 67.054626 89454.664062 68.049789 1373.883667 68.057938 6251.769043 69.033829 1466.727905 69.070251 125018.257812 70.065498 11469.265625 70.073586 5509.619629 71.049477 11463.224609 71.085854 58201.023438 72.044823 994.050049 72.081123 2315.035156 72.089149 1900.816895 73.02874 1507.174072 74.096741 1896.800171 75.044388 10245.695312 79.054482 30488.398438 80.049774 9847.348633 80.057892 963.660034 81.052948 977.614136 81.070099 152285.109375 82.065323 7260.337891 82.073448 8916.564453 83.049294 5779.306152 83.068634 969.054321 83.085732 93014.648438 84.04454 5241.675293 84.080956 4636.556152 84.089096 6019.04248 85.028618 4214.028809 85.064949 11315.950195 85.101395 31736.115234 85.10379 1885.243286 86.060333 1456.346558 86.096581 1920844.875 87.044136 10019.112305 87.093658 6832.709473 87.099884 103048.046875 87.102432 4464.294922 88.112167 25406.927734 89.059776 32387.630859 91.054253 16919.363281 93.070015 45524.0625 94.065269 11450.449219 94.073456 5933.461914 95.049248 1741.91394 95.060471 1054.971191 95.08564 139764.640625 96.044601 1899.196167 96.080849 1777.035522 96.088867 10268.18457 97.064987 13024.878906 97.101341 81566.421875 98.06028 5655.568848 98.096863 1032.494995 98.104691 5299.894043 98.984245 1728.849731 99.080627 7062.843262 99.117004 1867.67981 99.370537 1125.672485 100.075783 23388.009766 103.039238 12254.496094 105.070084 19466.816406 106.065414 5021.395508 106.073761 1538.540771 107.049438 1584.995239 107.085732 40549.308594 108.044785 1637.647339 108.080856 1073.629517 108.089088 2166.654297 109.065216 4855.025391 109.101463 81235.960938 110.06041 5241.681152 110.09687 1316.109741 110.104805 7223.256348 111.080765 9928.169922 111.117111 36462.230469 112.076012 1676.71875 112.120438 1442.523315 113.000092 384499.59375 113.096214 3934.279541 114.003166 1343.579346 114.091454 1637.238403 114.12809 2109.534668 115.075729 8500.436523 116.07106 1253.878906 117.070084 2034.028687 119.085892 20914.128906 120.081116 2024.049316 120.089462 3949.429688 120.804901 1043.469238 121.064934 1932.726685 121.101555 40998.386719 121.737228 1106.615356 122.060585 1130.829712 122.097298 1427.237061 122.105011 4391.039062 123.044411 2576.466797 123.080872 5032.125488 123.11718 37492.542969 124.112717 1108.30896 124.120697 4074.001953 125.096512 5187.888672 125.13279 12800.774414 126.055511 1451.893677 126.128296 7621.077637 126.561111 1052.547485 127.123566 1487.73938 128.071274 2326.438477 129.054901 1766.664673 129.070419 1523.508545 131.010941 1243.200928 131.070648 2046.408081 131.086121 5020.97168 132.102417 1320611.75 133.086426 10653.091797 133.101425 22579.017578 133.105789 76121.710938 134.060699 4115.583984 134.104904 1356.272461 135.081223 2348.0896 135.117233 27135.667969 136.076447 1205.262695 136.120926 1984.52771 137.09671 2502.269287 137.133102 14597.942383 138.128433 1460.146606 139.016052 1307.644653 139.11235 1521.419556 139.148575 1699.724243 140.071091 14605.125977 141.127762 2517.628906 142.122955 1497.467529 143.086212 1780.194214 145.101532 8384.861328 147.11731 19645.914062 148.112228 1102.594116 148.120544 1861.738525 149.096359 1767.06958 149.132843 20976.378906 150.055298 1659.627319 150.128113 2398.895264 150.136429 1624.384766 151.039047 2484.427979 151.112076 2454.651367 151.12355 5203.277344 151.131897 1176.537598 151.148514 5850.408691 152.14415 1331.531738 153.127533 2412.211914 154.026306 1495.385254 154.086716 1123.009644 154.122925 5394.691895 155.010574 5865.431641 155.085907 1769.935791 155.118423 1385.679565 155.143326 4354.369141 157.09726 7125.425781 159.11705 6586.916992 160.120255 1393.110718 161.096313 1614.263184 161.132721 25772.335938 162.127991 6834.127441 162.135925 2403.29248 163.111923 1297.376831 163.131363 1503.363525 163.148132 12922.957031 164.143845 6261.825684 165.127472 2157.832275 165.163666 3885.572021 166.159378 6467.484863 167.142868 1382.019653 167.16272 1400.428101 169.026352 511139.15625 169.142319 1641.364624 170.0298 10652.19043 171.117416 2122.385742 173.096512 1106.635376 173.132828 6511.778809 175.148727 15651.682617 176.151855 1358.524658 177.127563 1225.213623 177.163879 1794.276123 178.050385 4150.38623 179.034088 10124.5625 179.143417 1350.69458 179.154999 2014.449219 179.179947 5195.373535 180.138733 6334.783691 181.134293 2010.813232 181.141983 2111.170166 182.04541 2164.121582 182.118256 1271.986694 182.154251 1442.426392 184.074219 1333.300049 185.133713 2369.300293 187.148743 1356.126587 189.164276 5716.599609 193.124146 1267.568237 195.124008 8906.740234 196.169052 1078.557007 198.149933 5753.196289 199.152084 1952.561279 201.164291 1835.012329 203.181534 1308.497681 207.139114 1285.750244 207.211487 2255.516113 217.195648 1450.948486 224.20079 1225.283936 225.164154 1145.41394 227.922012 4109.853516 234.149216 6298.172852 235.152618 2087.502686 238.070618 1510.026489 238.180756 6528.402832 239.184082 5115.324219 243.211823 1978.335693 245.226593 25475.830078 246.230255 4165.16748 252.179291 1126.370728 253.194534 1450.770996 261.221039 1838.731445 263.237274 14594.24707 264.240082 1754.155396 265.251678 1364.972656 268.116913 1682.014526 271.121429 1378.684937 276.268494 12227.936523 283.263489 1754.306274 292.26416 3992.221924 298.215393 1235.399292 303.231415 3514.385986 304.263702 6602.152832 316.103271 1548.562744 316.227661 5009.149414 316.245117 1310.195068 317.175781 1519.697144 317.230804 10642.708008 319.24707 1054.230347 320.259918 1876.184448 321.26178 2072.11377 324.158752 1034.084473 331.246613 1862.168091 331.300598 2161.27832 333.254242 4121.033691 334.238251 7991.321777 334.257843 4715.697266 335.241058 11802.923828 338.269287 5507.663574 339.272736 7848.770996 340.191376 1810.484863 348.253387 2096.208496 348.326355 43057.601562 349.256989 2548.385742 349.329895 12466.0 351.264038 5661.842773 352.249176 2356.77832 352.268127 8490.974609 353.251984 5677.212891 358.257202 1699.946533 375.268799 1174.618164 376.12442 1677.020752 376.268036 8616.932617 377.247925 1588.774536 377.325836 6268.815918 378.330353 1408.232544 380.221863 5178.662598 393.275391 14557.283203 393.351013 1634.709717 394.255615 1773.826172 394.278412 31857.951172 394.331177 18918.701172 395.258118 1500.979248 395.280365 5480.728516 395.333099 8604.879883 395.367645 1897.089722 396.257324 8117.651367 396.310669 4131.569336 END IONS BEGIN IONS TITLE=CCMSLIB00016340859 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340859 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340859 SCANS=2454 53.039165 869.314026 55.054737 5960.202637 57.03413 771.85791 57.07045 13864.043945 58.07375 796.963745 60.239334 639.676819 62.927036 648.707458 66.63736 774.468506 67.054672 19755.041016 68.058037 852.117615 69.07032 19321.998047 70.073601 969.295776 71.085922 11457.925781 72.081177 1665.806641 75.189056 845.424316 79.05442 6133.1875 79.697426 728.809875 81.070183 33255.425781 82.073456 1404.843872 82.750397 675.46875 83.085808 8133.103027 85.028656 917.96637 85.065056 1097.979736 85.10141 6523.652832 86.096687 488611.34375 87.093491 1041.463135 87.100044 23841.701172 87.102623 839.056885 88.112267 4921.77002 88.611244 803.87854 89.059898 17800.828125 91.05442 5367.044922 93.070099 12021.918945 94.065559 853.967163 95.085739 33170.921875 96.089066 1591.248657 97.065056 5515.346191 97.101547 6533.835449 98.060287 985.441772 99.080627 1581.824097 100.075813 3671.620117 101.45816 803.449097 105.070213 6605.169434 106.065445 8801.963867 106.437912 735.629089 107.070534 1155.026367 107.08593 9032.381836 109.101555 18626.824219 110.060265 1096.336792 111.080864 1411.597046 111.117195 1127.399292 113.000145 1216.660156 113.096481 1409.741821 117.070549 914.998352 118.086586 3246.029785 119.086098 6915.033691 120.081306 3084.047607 121.101654 10448.042969 122.10495 878.976318 123.117188 12509.151367 124.076286 4718.316406 124.12056 967.674622 126.091927 1083.224731 131.086136 1059.192383 132.102539 345680.0 133.086517 9439.390625 133.101456 5650.330078 133.105911 19697.521484 135.117477 6434.80957 137.09671 1839.335693 137.133408 3200.411865 138.055588 889.721924 140.071274 6144.124512 141.12796 1006.323547 143.317673 831.727478 145.101852 1565.392578 147.117432 6508.1875 149.133026 5946.0625 151.148117 1082.627197 155.010925 1605.768311 155.143784 1149.604004 157.09697 1109.00769 159.117126 1082.567749 161.133057 6436.183105 163.14827 5852.491699 167.46669 854.286987 168.435287 798.825684 169.026382 1388.785156 171.117264 1215.121216 175.148819 3333.281006 177.113235 1020.306274 179.179947 1318.381714 184.073959 4355.898926 189.164032 1317.28064 195.123901 9450.915039 198.091949 1001.997437 199.112076 1002.472778 202.436401 931.874207 212.107697 1845.248413 226.122757 1773.793945 234.538559 828.952087 243.211761 1293.830322 245.226776 9134.186523 263.237366 4925.14209 264.268829 1034.915039 271.12085 47728.210938 272.128326 23606.488281 273.131561 3740.093018 277.47168 985.481689 283.134735 871.55249 348.327087 14689.245117 349.329895 5180.97998 353.252563 1145.360596 358.51889 872.729736 377.305298 1005.298096 377.327057 1905.567627 380.260345 1112.931396 394.27829 7023.942383 394.331207 9295.62207 394.403931 1119.214844 395.197327 15302.938477 395.295715 1118.881592 395.334625 1747.093872 396.200287 5230.649902 396.289551 4644.838867 END IONS BEGIN IONS TITLE=CCMSLIB00016340860 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340860 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340860 SCANS=2455 79.054878 79381.523438 81.070473 400092.875 83.086082 83477.664062 84.081108 10997.28125 85.065353 14632.420898 85.101784 17755.673828 86.096977 7891271.5 88.112511 60159.261719 91.05468 55359.386719 93.070351 117748.492188 95.049438 12890.470703 95.086014 404370.65625 97.065147 37052.609375 97.101532 64112.648438 98.060326 7944.432617 99.080963 19674.101562 100.076088 16262.291992 100.111809 7332.026367 105.070297 53492.542969 107.085846 99094.789062 109.101509 236140.609375 111.080666 24571.205078 111.117104 20645.03125 119.085876 73261.375 121.101311 122482.945312 123.044197 326705.6875 123.117043 115422.257812 124.047646 119141.164062 125.096588 9898.719727 127.111839 8110.625 130.065002 16167.213867 130.086365 8562.946289 132.10199 6030096.0 133.101196 96737.570312 135.116623 60326.402344 137.096634 11371.225586 137.132553 46859.238281 138.345673 7062.15625 140.070953 9896.040039 140.109329 6865.588867 141.127563 13990.586914 147.116821 77205.164062 149.132614 57901.828125 151.112228 6785.32959 151.148392 29313.755859 153.128235 7444.351074 155.1436 19149.298828 161.132477 98229.015625 163.148499 64504.078125 165.164291 21076.087891 175.148026 68484.796875 177.164154 25361.869141 179.179703 43178.878906 189.164215 19035.337891 203.180176 9122.191406 224.201538 13056.996094 227.922134 16203.601562 243.211548 7662.635254 245.226227 164275.46875 257.641724 10517.520508 261.220795 12561.799805 263.237183 132711.5625 264.232452 9445.87793 271.29715 6559.244141 275.238525 9037.65332 278.249268 10211.491211 292.264893 24399.820312 310.27356 11895.850586 331.300507 10248.970703 334.282501 9015.50293 348.325989 476181.65625 362.274902 51958.617188 376.282166 12479.327148 376.326416 106776.101562 380.011261 7182.964355 394.21698 13798.441406 394.335358 224827.484375 394.401245 11769.523438 END IONS BEGIN IONS TITLE=CCMSLIB00016340861 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.23) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340861 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340861 SCANS=2456 50.820324 789.774414 54.728878 889.762024 55.018387 1926.331543 55.054779 28524.103516 55.362576 790.386292 56.050022 3603.356689 56.058056 1056.119263 57.034012 40242.273438 57.0704 48934.585938 58.029377 1285.474365 58.065651 2095.70874 58.073696 841.633301 59.049644 6675.129395 59.856068 818.018127 59.991978 704.943481 60.044868 15292.986328 60.524117 1704.636597 62.060513 1331.800903 62.913944 734.144775 64.556236 787.473083 65.870049 866.080627 67.054634 58868.464844 68.057983 1536.389648 68.608055 1088.304077 69.070259 59682.726562 69.684662 963.967224 70.065498 50065.050781 70.073692 1434.239136 71.049507 9286.110352 71.085892 51050.074219 72.044754 2345.44165 72.081116 2298.259033 72.089233 1658.40332 73.065125 9910.941406 74.096771 2228.806152 75.044411 10555.646484 75.825836 963.146729 79.054527 17909.199219 80.049728 3796.735352 80.240517 976.544373 81.070137 91196.507812 82.065414 5870.453613 82.073532 5643.334473 83.0494 5470.53418 83.085762 39578.65625 84.044571 948.866577 84.081039 5536.515625 84.088982 1890.900146 85.028816 1599.123169 85.064941 10037.021484 85.10141 23066.15625 86.060349 1349.011719 86.096626 780907.5 87.044144 7534.075684 87.099953 39242.382812 88.112236 72610.929688 89.059868 60042.523438 89.651543 903.92749 90.055038 1066.656616 90.063217 1719.363525 90.838318 989.839783 90.843567 969.328369 91.054337 12554.487305 91.912483 1076.614014 93.070045 30513.570312 94.065292 3992.737061 94.073311 1811.655884 95.04924 3681.431152 95.085678 87491.015625 96.080917 5238.512207 96.089081 7177.297363 97.065002 9548.423828 97.101418 30417.851562 98.059944 1440.179077 98.104752 1900.361206 99.04409 1258.256104 99.080704 7213.26709 99.11689 1534.296265 100.075874 303939.40625 100.11232 1829.575195 101.060066 4390.085938 101.079323 18076.871094 103.039192 37213.859375 105.070282 13961.966797 106.065308 1755.001709 106.073685 1109.18457 107.070389 5994.732422 107.0858 27164.287109 108.089211 1295.821045 109.065086 4886.526855 109.101509 50235.050781 110.060387 1022.013245 110.068474 986.7771 110.096725 1251.229492 110.104897 4650.352051 111.080734 4696.576172 111.117119 14725.183594 111.234772 1331.002441 112.076073 1681.433105 112.996117 1874.165649 113.000122 56275.082031 113.059998 1865.658081 113.096375 3874.362305 114.091705 8363.393555 114.127884 976.340637 115.075737 68395.34375 116.070976 4495.620605 116.079025 4193.52002 117.070351 3793.300293 119.085945 16925.539062 120.081223 2401.735107 121.065247 1282.518188 121.101562 32583.992188 121.105667 1740.239746 122.09697 1152.811279 122.105019 6295.32959 123.044456 5069.417969 123.080856 5138.896484 123.11721 24938.671875 124.0765 1115.77124 124.120461 3900.725586 125.059807 1194.671021 125.096596 4393.070312 125.132904 3985.635986 126.128159 10684.186523 127.111984 1646.649414 128.071045 2309.966064 129.055038 7406.492188 129.070297 1299.929321 130.086731 1609.219604 131.07077 8188.63623 131.085953 7085.708008 131.118378 1932.084839 132.102448 721140.5625 133.086472 23214.244141 133.101578 15953.15625 133.105835 37071.722656 134.097 972.219971 134.105698 1345.127563 135.080902 4393.837891 135.117386 24733.347656 137.06012 1629.853516 137.096558 1590.77002 137.133133 13302.891602 138.091995 1421.215576 138.12851 1328.163086 139.08728 4673.203613 139.112381 2361.191895 140.071136 22598.738281 141.127747 1834.74292 143.086182 1321.390137 145.101761 6290.834961 147.080933 1212.231079 147.117401 12387.90625 148.120697 1633.938232 149.023743 1208.882935 149.081131 7118.920898 149.096481 2347.465332 149.13295 13754.736328 150.136383 1456.112061 151.096802 4473.034668 151.112 4630.290527 151.148254 8301.564453 153.127716 1929.430542 154.123062 5861.77832 155.143738 2366.388184 155.919907 935.965942 156.138596 1305.962769 157.097092 8514.384766 159.117035 6025.696289 159.440796 931.13623 160.89003 1326.917847 161.096344 1611.286499 161.13269 14739.899414 162.135773 1571.607178 163.096695 1055.394287 163.112045 4157.37207 163.148331 13151.314453 164.143631 5488.79248 164.150742 833.30072 165.091385 1726.155029 165.127869 1593.839233 165.16423 4428.687988 166.159348 12793.829102 167.143524 1468.093262 169.026382 93860.914062 169.101105 1262.279297 170.029648 4450.45459 170.154678 1099.144531 171.117371 1672.989014 172.060272 1488.892822 173.096832 1313.988647 173.133163 5438.131348 175.148819 8559.865234 176.143723 1503.80896 177.11261 2173.795654 177.12796 3892.48291 177.164444 1885.261963 179.106857 1491.158081 179.143723 1999.514893 179.179871 4404.741699 180.147095 995.357239 181.107346 2198.244873 181.142334 1319.930786 182.155228 1481.190674 183.117279 1625.5979 185.133255 5125.813965 187.148422 3637.467041 189.164474 3777.009277 190.16806 1278.880737 191.17952 1470.913818 193.123398 6646.775391 195.117188 1071.719482 195.123825 18590.941406 196.12674 1350.915527 197.133423 1318.827759 198.149506 1453.043945 198.270935 1200.408203 199.112793 5354.961426 199.14949 1756.457886 201.128143 1014.591919 201.165039 1811.233521 202.123627 4079.012207 203.180084 5294.936035 204.175125 1231.164185 205.196136 1185.813843 211.148865 933.93927 213.16423 1620.961304 217.194626 1106.507568 219.2108 1502.117554 221.154221 1329.818481 222.185928 3965.09668 223.148682 1241.567871 227.916199 1294.644775 227.926102 1511.697388 229.158661 1331.941528 233.227142 1265.795654 234.460449 1041.31958 238.18071 1673.977539 239.183762 1091.492188 245.226639 12091.806641 246.230331 4385.553223 256.191101 2160.985352 258.222198 1621.700195 261.185211 2021.183838 263.20105 3756.290527 263.237244 9945.244141 264.241241 1482.380737 265.159088 1187.364868 266.88147 1037.238403 267.175293 1065.609741 268.169586 969.339172 275.128021 1125.728638 275.236664 1440.091431 276.233246 7354.890137 276.268677 15743.023438 277.217407 1229.811646 284.185364 1718.41272 285.279327 3831.207764 292.264221 1981.950439 294.27951 1215.792725 295.133423 1841.801514 295.206909 1101.680298 295.228516 1064.993774 295.969421 943.326416 296.129059 2320.409668 296.221954 8749.998047 304.236145 1612.029175 304.263885 16696.222656 309.985107 973.060425 310.237976 1605.928223 317.230408 1587.955688 317.247925 1543.245239 319.300018 20296.898438 320.303375 1926.362549 322.274567 2158.528564 323.165253 4289.233398 324.159241 9453.267578 334.258087 1430.184692 335.240906 1224.811768 339.272949 2207.890137 340.191498 24566.193359 341.320984 1269.392212 345.243286 2295.048828 347.258484 1120.626099 348.326599 37433.722656 349.255554 1154.042847 349.32962 10028.96582 351.196198 1157.922119 351.265106 1434.199951 352.192291 2013.486694 352.267517 1769.560913 352.329376 1226.403076 353.251709 2011.281616 363.288757 1430.524048 364.321716 11760.887695 375.325958 1121.47583 376.268127 1781.039185 376.322021 4049.135498 377.267609 12958.794922 377.323792 10784.033203 378.301331 3263.185791 378.333405 1994.130981 378.373138 8385.108398 379.227081 4988.049805 380.222412 24563.384766 381.226135 7120.858398 393.275391 2247.523682 393.298187 1167.331421 393.336975 4607.345215 394.238312 2632.29248 394.279205 10720.094727 394.301117 2744.734863 394.330536 25805.8125 395.191589 958.950684 395.220276 1907.125244 395.242004 3619.580811 395.295166 4485.239746 395.334106 10495.768555 395.364014 4060.447754 396.254181 61271.730469 396.311005 15732.411133 396.348511 1747.623901 396.38443 16399.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016340862 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.23) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340862 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340862 SCANS=2457 50.956882 543.527222 51.151169 613.463257 55.054741 3952.510742 57.033825 660.520264 57.070393 9880.81543 59.049633 1270.930054 60.205605 606.420349 60.756359 624.839355 67.05471 8658.240234 69.070274 9033.883789 69.306641 654.086121 71.049637 840.688904 71.085739 10044.220703 73.065239 1169.229858 76.879761 799.131104 79.054314 1294.482056 81.070168 14571.352539 83.0858 3928.085938 85.065048 1350.069458 85.072861 639.02417 85.101135 6500.077148 86.096458 243278.703125 87.093513 795.9776 87.099701 13131.751953 87.238632 581.53595 87.752541 701.543457 89.056938 1056.781616 89.059723 28079.138672 89.377464 761.342163 93.069923 3519.797607 95.085564 13798.083008 96.089005 1048.321655 97.064919 1552.933228 97.101212 3587.747559 100.075722 65803.304688 101.079422 3041.531494 105.069809 878.404175 107.085808 3111.80249 109.101547 9485.053711 110.105011 800.993469 114.091743 914.470398 115.075394 12789.308594 115.706161 812.318176 119.085808 1760.516113 121.101631 5243.98584 122.906548 877.395142 123.116844 4920.248535 132.102249 169995.5625 133.086365 8953.527344 133.101608 3145.623047 133.105972 9485.355469 135.117477 3519.753906 140.071259 5585.42627 147.116882 3014.542725 149.132797 1553.873901 155.010223 870.979736 161.132309 2899.679199 161.34787 770.739624 163.148346 1668.005737 173.416153 831.825317 175.148926 2781.384521 177.112183 1623.621704 190.495895 829.970398 195.123779 10382.166016 196.061783 886.05426 201.360413 783.506897 216.760742 838.923767 224.320694 853.823486 231.941055 899.423584 235.437836 732.838562 236.396774 772.48761 245.226181 853.980835 263.237152 1078.244507 271.121307 5580.05127 272.127441 3829.805176 300.894135 763.456909 311.493317 911.54541 323.883728 941.087646 348.327026 7163.148438 349.330444 921.637207 376.699127 848.478516 377.327454 7403.05127 381.63269 814.505859 390.349945 736.569763 394.330231 5286.952148 394.404602 877.057983 395.197021 1521.74231 395.223114 924.138733 395.33493 1253.835571 END IONS BEGIN IONS TITLE=CCMSLIB00016340863 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.23) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340863 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340863 SCANS=2458 50.486069 615.256653 54.232704 700.357788 55.054768 9169.169922 55.585964 782.474731 56.050049 904.169739 57.034081 2003.961304 57.070442 19815.777344 58.06559 1240.518921 58.073811 791.760864 59.049606 857.531616 60.044846 821.145874 60.524101 3318.137207 67.054672 34880.332031 67.889862 725.843384 68.057976 3432.415527 69.070312 31790.767578 70.073654 1595.763306 71.008614 721.009277 71.036186 711.170715 71.049484 1372.08252 71.085922 15516.81543 72.081177 1479.565308 76.614395 838.330078 79.05455 8561.871094 80.049767 3652.858887 81.07019 55542.660156 82.06543 1239.385742 82.073624 1699.915161 83.049362 1248.270386 83.085823 15608.178711 84.089233 1260.140137 84.648277 832.466614 85.065086 3447.253418 85.101486 9818.070312 86.09668 773192.1875 87.093658 1628.981079 87.100021 41369.847656 87.10257 2024.14209 88.112198 6809.902344 89.057289 1468.950562 89.059906 32558.951172 90.055176 886.275085 91.054527 7973.193848 93.000031 1035.665283 93.070107 22229.921875 94.065392 3369.193115 94.073479 1180.952515 95.049347 869.885376 95.085732 44195.007812 95.171562 851.231018 96.080818 1396.015381 96.089027 4130.726074 97.065002 5762.186035 97.101372 8410.794922 98.060249 1713.14917 99.080734 5137.238281 99.116829 848.29364 105.070282 8300.234375 106.06543 4548.876465 107.049545 947.842468 107.085892 10501.892578 108.080994 3415.105713 109.064949 1018.38855 109.101593 28348.759766 110.06028 1681.768433 110.105011 2046.936279 111.067696 974.21106 111.080818 1127.285889 111.117355 1727.514893 113.000351 1334.380127 113.096413 4493.225586 116.0709 846.053467 117.070274 767.561218 118.086555 1687.30481 119.085991 11808.889648 120.081276 1586.779419 121.06546 1038.60083 121.101646 13841.231445 121.531258 780.972717 123.080956 1273.922119 123.11731 14159.587891 124.076378 1631.026367 125.096603 1033.218872 131.086075 4154.170898 132.102539 495608.53125 133.086502 11908.027344 133.101547 10019.148438 133.105896 29981.101562 134.096909 1134.374512 134.105118 1678.942017 135.081146 1777.629639 135.117386 8242.802734 136.076385 1392.738892 137.096786 3598.622314 137.133102 4533.52832 139.112732 1646.135864 140.071213 7475.736328 145.101608 3658.145752 147.080826 1236.321655 147.117508 9477.064453 149.096252 1297.507202 149.132904 5820.010742 150.128174 3469.658203 150.136429 1145.332642 151.096909 1995.526733 151.112427 1107.12207 151.148453 1865.612915 152.100433 1101.234375 157.097107 1927.238525 159.117157 3282.217529 161.096298 964.988647 161.13295 9644.693359 163.112076 1129.650391 163.148315 6928.111328 165.128052 1134.316406 165.164154 1609.465332 169.026642 1255.388306 175.148712 4720.361328 177.112946 2092.945557 177.127838 949.410706 177.16391 1135.693726 179.034195 1301.67041 179.180389 2014.431274 181.122391 1093.783691 189.164536 1896.172729 194.118484 1679.236694 195.123688 14130.259766 199.112976 964.865295 227.916748 1464.170288 245.226868 12778.65625 246.230301 1529.895752 261.221527 955.343567 263.237305 6533.711914 271.121063 12931.952148 272.128143 8030.437012 290.248871 963.116943 290.664307 852.142456 334.238464 1180.877197 348.326813 27002.146484 349.329803 7797.472168 358.116669 906.625977 377.305847 978.712708 377.325439 7704.791016 394.257019 1734.348877 394.27829 3610.936035 394.307159 1410.219482 394.330627 12435.571289 395.197693 3727.486084 395.259918 1377.658569 395.333923 1905.314209 396.196564 1017.820312 413.479675 904.363342 END IONS BEGIN IONS TITLE=CCMSLIB00016340864 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2301) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340864 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340864 SCANS=2459 52.308155 862.086243 55.018356 1344.726562 55.054798 12929.600586 56.049942 2002.096802 56.979343 851.773865 57.034016 5340.474609 57.070419 23198.734375 58.806969 751.484863 60.044865 1700.901123 63.255688 791.938049 67.054642 61980.226562 67.279579 843.495667 68.057999 4099.053223 69.033936 997.347168 69.068375 1852.016113 69.070259 54773.027344 69.072098 2118.107666 69.780724 761.301331 70.065491 2341.58252 70.07373 1378.170532 71.049484 1112.982056 71.085892 22000.476562 72.0811 1322.500488 73.064857 832.9599 74.096809 2097.303467 74.406837 839.982666 79.054482 20355.353516 80.049782 10930.12207 81.052849 997.066528 81.070137 97491.507812 81.529106 942.791626 82.065399 4978.180176 82.073471 4791.741211 83.049316 4361.327148 83.08577 22577.46875 84.081001 2157.315186 85.064926 6612.340332 85.101349 16910.763672 86.075172 1791.503906 86.096619 1343304.375 87.093651 5857.050781 87.099937 69106.046875 88.112236 7752.429199 89.05983 33082.851562 90.055038 1692.39502 91.054298 14639.213867 93.070084 27280.255859 94.065353 9605.820312 94.073303 1247.877563 94.877007 938.677307 95.04921 2175.222656 95.060547 949.730591 95.085693 79617.171875 96.044563 1648.475464 96.089035 10377.918945 97.065079 8065.831543 97.101418 20896.978516 98.060249 4317.620117 98.104622 1005.211914 99.044205 940.418335 99.080681 5102.31543 101.059792 1114.856445 105.07019 16169.496094 106.065315 1670.953735 106.073479 1484.357666 107.0494 1666.19751 107.070511 3492.397461 107.085793 22583.083984 108.080872 1035.293457 108.089111 1729.480225 109.065254 1346.170654 109.101524 46960.535156 110.060333 5193.583984 110.104744 4538.76709 111.080711 5015.978027 111.116844 3372.908447 112.075958 1106.661743 113.000122 8268.663086 113.09642 5156.862793 117.070213 1860.255615 118.065132 976.690613 118.086494 3521.828369 119.085983 19579.132812 120.0811 1623.274658 120.089142 863.595825 121.065384 1247.140137 121.101616 25078.441406 122.027351 1628.290527 122.096863 1133.108154 122.104782 2251.538818 123.080894 3775.572266 123.11718 22959.322266 124.076569 1202.706177 124.120605 3522.050293 125.096413 1916.459106 125.132614 1159.771973 126.128227 1602.333862 128.071152 2060.223389 129.07045 1258.134766 131.08609 5267.619629 132.102463 931555.375 133.065414 1162.771606 133.086395 13619.4375 133.101471 16917.867188 133.10585 56784.757812 134.105515 1130.181396 135.080643 1920.341187 135.117355 15143.347656 136.076294 4085.835693 137.096802 1813.066162 137.133163 7011.88623 138.091873 1316.166016 138.128006 1086.413696 139.112091 1666.829468 140.071106 8398.556641 141.12796 3980.18457 143.086136 1094.931885 145.101715 6001.220215 147.080917 1623.483765 147.117279 15096.039062 147.511307 1012.703552 148.120789 1277.691528 149.096756 1535.596191 149.13295 9390.745117 150.091537 2185.500977 150.127808 1419.042114 150.136551 1467.84375 151.039001 1420.929688 151.096603 1970.831909 151.111954 1919.29248 151.148514 4563.137695 152.143448 1248.806519 154.12291 1405.836548 155.143097 1553.110474 156.121704 948.962585 157.09729 4216.639648 159.116852 1827.410767 161.095825 1107.28125 161.13269 18452.421875 162.127884 1016.68573 162.13591 1571.615112 163.148392 11637.4375 164.143646 1138.664062 165.128265 976.798157 165.164291 4296.768555 166.159561 1147.480103 168.138214 1421.178101 169.026123 9277.515625 171.116943 1837.350586 173.132904 1984.43335 175.148804 8802.614258 176.107193 1162.354858 176.152328 1861.627563 177.112854 1633.145508 177.12767 918.696045 177.163818 1349.483765 178.050598 1165.951294 178.123154 1609.395752 179.034409 4209.064941 179.179993 6927.87207 189.164459 5454.621094 190.167862 1215.877319 191.10733 1104.689575 191.179886 1461.703491 195.123642 13704.894531 196.061508 1439.714966 198.149597 1822.723755 199.113571 995.727234 211.148758 1171.930298 217.195877 1783.449097 227.200455 977.445801 227.921753 1927.969849 231.12114 1168.697998 231.285522 1024.455078 234.149155 1552.335693 245.226898 22260.103516 246.230392 5199.060547 261.221619 3659.668945 263.237122 16387.908203 264.240723 1808.300537 266.138763 1770.735718 271.120209 1360.4823 278.247803 1347.214111 292.155304 1571.123047 292.264282 1629.446533 296.258575 1153.360962 299.200439 950.946716 303.232147 2013.144409 317.230927 2052.382568 322.259308 1224.093994 334.237976 1181.731812 335.241241 2131.366455 339.272156 2192.677734 348.326508 46619.4375 349.329651 15545.262695 351.264313 1827.522339 352.267273 1534.583374 353.252167 1610.266479 360.254578 1486.108154 367.228424 969.436951 376.248047 4245.312012 376.269623 1322.658081 377.250305 1262.033203 377.27182 1073.620728 377.305054 1542.677002 377.326324 4718.431641 377.943909 1159.763306 378.330627 1285.935669 393.273682 3656.157471 394.25592 8465.666992 394.28067 8644.951172 394.302826 1644.928955 394.331238 25683.333984 395.279877 1764.040405 395.334167 6335.801758 396.09021 1354.887451 396.290283 1512.472656 END IONS BEGIN IONS TITLE=CCMSLIB00016340865 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2301) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340865 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340865 SCANS=2460 55.054646 2612.141846 55.919563 985.467102 57.033989 1775.626709 57.070404 15459.961914 67.054596 13902.603516 69.070183 26309.949219 70.065445 1625.311401 70.073273 1444.236694 71.085808 26864.625 79.054436 2492.773682 79.118561 1168.144043 81.07003 28124.457031 83.085732 13916.155273 84.080788 1035.139282 85.064667 1612.477417 85.075943 8724.009766 85.101181 4633.305176 86.096474 344446.21875 87.094627 1519.327148 87.099686 19209.199219 88.112061 48571.03125 89.059631 15114.519531 91.054298 2646.784912 93.069969 8072.295898 95.048882 1118.957031 95.085548 28491.792969 97.064552 2291.447998 97.101135 6545.508789 99.080208 2430.579102 100.07563 1815.883301 105.070152 4761.566895 105.241966 1110.940674 107.085495 7049.855957 109.101341 18271.693359 111.080521 1815.358521 111.116837 1884.298218 112.999924 11129.380859 113.09549 1163.310791 114.09169 2401.528564 119.085785 2621.891846 121.101242 13313.491211 123.044144 28149.533203 123.116722 8890.766602 124.047577 4596.230957 125.096741 1749.963379 125.13282 2127.429199 129.743668 1097.607544 130.086136 1451.576416 131.085327 1501.621826 131.117859 1422.412964 132.102081 263185.96875 133.085739 6266.296875 133.106064 16757.689453 135.116974 9949.255859 137.132629 4443.98291 145.101242 2759.167969 147.116837 6866.865234 149.132706 5708.58252 151.096481 1859.791504 159.117065 2638.865967 161.133316 1693.040771 163.148163 1933.727783 165.162445 1148.136475 169.02623 18031.617188 170.029297 1618.994507 171.029877 1597.720093 173.131149 1384.944336 175.148514 4745.060059 176.390213 1268.886108 195.12236 11358.632812 202.123062 1842.095703 245.225113 6081.666504 251.174438 1344.704834 258.220673 5131.48877 263.234955 1709.399048 275.129181 1194.989258 276.231903 18251.296875 296.127594 2194.318359 307.204224 1223.979614 321.842377 1132.708374 324.158752 7066.824219 335.167969 4357.618652 340.190399 13418.900391 343.019012 1422.015503 346.311096 1212.270874 348.326721 11541.771484 349.284088 2400.051758 349.325592 4196.572754 364.320801 25306.103516 364.797668 1261.907959 375.324585 2623.408447 377.32373 2303.915771 378.369293 1499.861816 379.224213 2370.578125 380.221039 20540.216797 381.224304 5037.822754 394.332581 8476.501953 395.289124 1420.046875 396.253479 51519.949219 396.300171 1687.000244 396.343903 5926.42334 396.385895 4835.015137 END IONS BEGIN IONS TITLE=CCMSLIB00016340866 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2301) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340866 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340866 SCANS=2461 59.967777 948.980713 65.258179 1211.735474 67.054688 7140.952148 69.07016 2092.273682 81.070175 10177.038086 83.085915 2231.348145 86.09668 149004.6875 87.0998 1520.463135 95.085587 8595.851562 97.101341 2941.684082 107.085724 2192.629395 109.10144 6399.248535 119.085678 1276.956299 121.10141 2097.73999 123.116844 2226.387207 132.102188 120348.320312 133.104538 2410.300049 144.371414 1395.160156 161.133286 2415.188477 163.149109 1501.729492 245.226547 4042.235107 263.238007 2704.268799 313.960419 1357.018677 325.212708 1436.929443 326.217865 2121.756348 335.166565 1424.041138 348.328003 9494.771484 387.425446 1172.852905 394.333466 8915.600586 395.34726 1393.458618 END IONS BEGIN IONS TITLE=CCMSLIB00016340867 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2301) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340867 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340867 SCANS=2462 71.049492 77165.59375 71.0858 453593.8125 77.038826 98626.0625 79.05452 1594509.125 81.070145 6570977.0 83.049171 126203.75 83.085785 971088.0625 85.065132 174760.921875 85.101524 187519.96875 86.096634 95332640.0 88.112228 699595.9375 91.054283 1313746.5 93.07 1892749.5 95.048988 131085.546875 95.085655 6453564.0 97.065048 582919.5625 97.101357 841402.875 99.080841 183203.96875 105.070114 747031.75 107.08567 1376035.125 109.101341 3257027.0 111.080559 222068.953125 111.117271 100636.304688 113.095642 120544.335938 119.085785 1126797.0 121.101257 1541887.25 123.080124 80455.773438 123.116943 1452052.875 125.095665 77504.53125 132.102051 52594972.0 133.101303 1255763.125 135.116867 815632.625 137.096436 133798.171875 137.132492 469606.375 141.127625 101571.664062 147.116898 851496.5625 149.132736 596465.1875 151.148529 263731.40625 155.142639 95661.3125 161.132645 1110904.625 163.148499 780868.75 165.164047 154379.984375 175.147919 648807.8125 177.164368 83460.523438 179.179733 383778.75 189.163849 294388.40625 203.17955 89847.015625 245.2267 1750533.75 257.640594 84708.125 261.221802 80424.96875 263.237701 1082685.875 278.248535 194052.015625 292.263763 257948.359375 331.300903 87652.09375 348.326447 5401760.5 376.323029 361772.03125 394.33197 3136880.25 394.38443 109719.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016340868 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2302) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340868 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340868 SCANS=2463 53.398064 563.960144 54.915009 289.419159 55.055161 629.415833 57.070797 2528.315918 58.444572 294.285889 59.050026 568.190002 67.055099 2973.418213 69.070724 15057.822266 70.074005 451.043488 71.049873 514.042725 71.086334 582.340454 73.065605 402.326294 74.580879 367.365082 76.100891 359.63147 79.054993 1424.763184 81.070641 4719.885742 83.086227 4554.933594 85.065628 512.373657 86.097137 68166.96875 87.100494 2001.635498 88.48629 330.225494 90.66217 367.163971 93.070419 1658.032593 95.086151 4915.708496 97.065399 1740.042725 97.101974 707.80011 99.044662 891.184021 101.060333 542.079041 101.807671 378.688904 104.115067 330.139954 107.085991 1958.367188 109.065269 420.699768 109.101753 4765.874023 111.081001 419.071045 111.117172 379.242737 113.060402 1525.518188 113.964226 1491.949341 119.086006 687.21759 121.101616 2748.540527 123.08091 1925.815796 123.117325 2444.808838 132.102219 42504.046875 133.101212 837.357117 133.105774 788.229675 135.116943 1511.60144 136.934586 355.687317 137.132828 578.822876 145.482269 358.465118 147.117111 948.540527 149.023788 1519.084717 149.132736 616.086914 150.027069 852.07196 157.101471 2010.376709 159.117157 763.068481 161.132782 971.767151 163.148605 935.490112 169.086212 473.498383 175.112244 640.380066 175.148544 688.502869 184.171188 416.298798 187.148773 461.509094 195.117645 745.23291 209.132828 932.593201 213.164383 397.553864 223.148804 896.916565 235.148544 777.527588 241.125778 434.146698 244.531784 374.897675 245.226288 435.249207 249.164169 5747.183594 250.169983 3297.402832 250.437271 389.463989 251.179749 3247.676025 252.183487 611.149292 256.168762 381.136963 259.136108 2259.139893 263.237793 642.827942 267.174683 721.129211 305.228638 714.067017 344.040771 452.495758 348.324646 487.673004 375.30542 4510.195312 376.308289 3269.270752 393.315735 494.744568 394.317505 430.777618 406.846771 417.062469 END IONS BEGIN IONS TITLE=CCMSLIB00016340869 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2302) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340869 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340869 SCANS=2464 71.085808 422773.15625 79.05455 1556660.625 81.070145 6530729.0 83.049194 133035.65625 83.085777 1163052.5 85.065147 152071.453125 85.101372 183301.578125 86.096626 93577632.0 88.112221 579238.125 91.054337 1228688.125 93.06411 115104.148438 93.070007 1917212.875 95.04924 164556.421875 95.085655 6199431.0 97.06501 541479.125 97.101357 796862.5 99.080429 182019.140625 105.069893 813885.5 107.085533 1295983.375 109.101326 2975513.25 111.080711 229118.5625 112.240494 79180.171875 113.096039 119947.476562 119.085655 1001485.0 121.10125 1576960.5 123.11692 1374287.125 127.111588 142849.1875 132.102051 53863844.0 133.101257 1212828.0 135.116974 901165.0 137.132126 440458.625 141.127686 143286.28125 143.501419 80793.445312 147.117065 854017.125 149.132339 473929.53125 151.1483 353201.40625 154.122818 88275.273438 155.142639 183182.515625 158.371979 90290.640625 161.132599 1074942.625 163.14827 514899.53125 165.163956 287316.9375 168.139679 88304.273438 175.147949 687932.5 177.1642 206355.8125 179.180267 543859.3125 189.164032 308228.5 203.181091 123107.921875 217.195236 134737.03125 227.923065 111903.929688 243.210953 119470.59375 245.226654 1836484.875 245.249054 66766.304688 254.248184 109833.09375 263.236877 1308839.0 292.263855 254669.765625 310.274719 89561.945312 331.298096 109170.695312 338.266052 102504.414062 348.326508 5404052.0 376.321686 363689.5 394.332214 3237206.25 394.384827 120283.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016340870 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2302) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340870 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340870 SCANS=2465 52.952927 843.514587 53.002769 1710.55542 53.744968 827.172974 55.018295 1153.912354 55.054794 25246.603516 56.049957 3489.633545 56.058224 1085.349243 57.034069 22566.195312 57.070457 46440.996094 57.071861 1757.317749 58.02932 4413.820801 58.073845 1049.409668 59.049667 5759.88916 59.697575 871.206665 60.044922 10529.966797 60.52404 1254.091431 60.965557 888.758972 62.060577 3706.873047 63.569408 845.800232 65.228119 793.193298 65.646049 931.576294 67.054688 69014.6875 68.049843 946.122437 68.058022 4463.054199 69.03392 1869.557617 69.07032 74597.398438 69.072212 2461.449707 70.065536 14283.077148 70.073692 6093.307617 71.049469 7798.932129 71.064995 1032.878052 71.08596 41923.875 72.081223 1723.545898 72.089256 2361.516357 73.065178 5112.992188 75.044434 4375.161133 79.054527 22146.816406 79.056686 1240.952393 80.04985 11812.383789 80.057915 969.488953 81.033882 1042.171875 81.053101 1477.674927 81.07019 105970.460938 82.065384 8621.748047 82.07357 8620.992188 83.049416 8388.900391 83.060654 1185.725342 83.085831 51328.628906 84.044563 3716.901367 84.081078 5377.526855 84.089142 6169.000488 85.028885 1352.46814 85.065086 6851.561035 85.101456 18807.09375 85.103798 1482.941406 86.060394 3845.512207 86.075218 1835.028687 86.096695 1217626.0 87.044266 4021.280518 87.093651 4803.212402 87.100029 58560.265625 87.102753 2894.365234 88.112328 27751.498047 89.059929 48870.742188 90.063118 1213.300537 91.054436 16210.956055 92.057663 1664.94873 93.070145 40435.441406 94.065376 13306.800781 94.07338 7634.515137 95.049393 4282.223145 95.068779 1211.688843 95.085762 100668.296875 96.044754 1193.5448 96.080978 5347.016113 96.089249 8996.321289 97.065056 10494.624023 97.101433 27245.767578 98.060272 5310.578125 98.068405 1151.768433 98.096748 1447.398926 98.104843 1979.051514 99.080818 11600.180664 99.148834 1216.586426 100.075943 4830.626465 100.112427 2239.254639 103.039246 16983.210938 105.070236 20649.25 106.065514 4075.325928 106.073532 4560.451172 107.070305 1109.44104 107.085861 33325.476562 108.08107 3796.770264 108.089104 4537.105957 109.065262 2164.910156 109.101593 61222.570312 110.060425 6961.695312 110.104965 5998.902832 111.044388 2248.102051 111.064056 1212.012329 111.080887 6634.876953 111.11721 11230.975586 112.076073 1156.865356 113.000214 51549.125 113.060303 1074.274658 113.096451 4086.092773 114.128044 1514.387817 115.075851 2250.360352 115.210564 1085.838257 116.071083 6686.486328 117.070274 5375.097168 117.091499 1013.152649 118.0737 1895.349243 119.086029 21668.363281 120.081062 1610.877441 120.089447 4669.980469 121.065254 2409.981201 121.101669 32757.451172 122.104897 6844.589844 123.044479 1430.982056 123.080711 7008.007324 123.11734 32432.591797 124.076408 1360.370239 124.112625 1642.217407 124.120659 4022.360352 125.09668 4222.205566 125.133057 4911.451172 126.091858 1108.397461 126.128311 11886.264648 127.075935 1148.298706 127.112373 1955.910522 127.131889 1821.994385 128.071259 4268.745605 129.055038 2149.146973 129.102814 1185.948853 130.087051 2108.384766 131.071274 1964.815796 131.086075 9106.356445 131.387466 952.284973 132.102539 897244.6875 133.086578 20020.326172 133.101578 26943.103516 133.105972 54380.242188 134.060593 1714.496582 134.097031 2112.903564 134.105286 4528.729492 135.081085 5291.256836 135.117355 23470.257812 136.07637 1146.732422 136.112823 2174.422607 136.121002 5971.337402 137.060287 3886.721436 137.096909 4948.764648 137.133286 11324.380859 138.091873 1631.883667 138.128494 4644.967285 139.087418 1798.980591 139.112305 1186.160278 140.071381 14282.09082 140.107895 2222.989746 141.128113 1660.760376 142.12291 1580.611694 143.086395 1881.899414 144.081329 975.184204 145.101669 10925.544922 146.096817 1059.473389 146.105194 1614.174683 147.080887 1838.652222 147.117386 23153.583984 148.12059 2068.472412 149.081207 1173.443115 149.096786 6222.72168 149.116119 1136.01001 149.132996 17885.951172 150.091446 1306.701294 150.128189 4067.956787 150.136185 2376.763916 151.096527 1362.947876 151.112381 6074.61084 151.123322 5635.45166 151.131516 2091.815674 151.148743 5036.103027 151.495682 949.100281 152.106995 1285.897583 152.126373 1255.214844 152.143753 1784.249634 153.091431 1713.369629 153.127731 2305.135986 154.122971 7509.737793 154.130203 936.9422 155.010727 4592.397461 155.107559 1456.637207 155.126495 2005.700684 155.143707 2025.656738 156.138855 1505.171631 157.096542 9068.553711 159.117279 11285.260742 160.133835 1566.564575 161.096344 1173.428589 161.132812 19270.326172 162.128006 5781.120605 162.135895 1877.604126 163.112076 1677.114502 163.131256 4015.832031 163.148392 9650.87793 164.115295 1560.060913 164.144028 5541.883789 164.151535 2215.720215 165.12767 4091.441895 165.164169 4226.621582 166.123642 1424.648193 166.13031 1155.960449 166.159576 9018.092773 167.162811 1843.473511 168.138809 1590.380371 169.02652 78227.835938 169.1017 2128.438721 171.081039 1193.883301 171.117447 5929.510254 173.097 1599.520874 173.133286 6155.420898 174.12851 948.729919 174.136948 1442.926758 175.112305 1758.800903 175.149002 13213.196289 176.144272 1735.786499 176.152206 2222.593506 177.112564 5787.19043 177.128189 4253.706543 177.164383 4896.922852 178.05072 1328.545288 178.123291 1933.419067 179.034637 1372.200439 179.106964 1409.736938 179.144211 1059.123535 179.180191 4240.664062 180.139114 9227.717773 181.12291 1341.163818 181.142044 4458.500488 182.046921 1245.526123 182.118195 1620.206299 183.117584 1980.063965 184.133865 1155.650391 185.133331 1618.415649 186.137146 1433.059937 187.149307 1844.880737 189.164429 6857.061035 190.159515 1546.670776 191.162857 1229.492554 192.138977 4142.516602 193.123138 1129.415649 193.142654 961.79834 194.15506 1256.233032 195.101395 993.032227 195.12384 17811.322266 196.061127 1062.574829 196.095673 1562.242065 197.133163 2407.928467 197.408203 945.823975 198.149597 8340.485352 198.185272 946.113098 199.112854 5258.688477 199.152954 5757.11377 201.14801 1520.611938 201.164764 974.994324 202.12323 7451.788086 203.144028 1628.724976 203.154068 1140.133179 203.179733 2189.097412 206.154572 1705.978149 207.138931 1556.563965 208.133636 1295.863403 211.113022 1615.045288 211.148743 1428.522461 213.164597 1940.055908 215.180069 1196.761475 216.138412 1217.012573 217.195709 2140.156982 218.154709 1323.072998 219.210907 1304.637573 220.170837 2327.012939 221.154221 1708.523926 222.169312 1333.099121 222.186127 1208.19519 223.169449 964.231873 224.201538 1719.968628 227.17955 1111.835205 234.149384 6438.217285 234.168076 1316.653931 235.15274 5828.795898 236.165878 1083.532104 237.127518 1295.422485 238.181122 7049.810547 239.184265 8051.892578 242.154648 994.097778 243.211319 1583.085205 245.226959 17864.158203 246.23024 2025.205444 249.186813 972.498169 252.160309 1048.121948 255.21138 1595.292847 259.13269 1003.348755 261.222412 1548.420166 261.593384 1094.817017 263.237488 14501.150391 264.240967 4243.178223 264.268951 1704.176636 265.158997 1522.297119 266.138641 1190.552246 275.128357 1262.854736 275.237701 1495.427979 276.269043 10997.131836 276.588165 1045.999023 277.181335 1159.444824 277.237152 1155.477783 278.249298 1057.55127 279.232727 2355.553711 283.206573 1533.783936 284.923889 1089.589233 288.232208 1443.049927 289.236176 1208.803833 293.187378 1335.436401 293.266785 1243.74646 295.132782 3943.873291 296.128632 10399.12207 296.222382 4019.943848 298.144562 1135.435181 299.221008 2011.08313 303.232635 4097.495605 303.250061 1760.820557 303.779663 1148.416138 304.236359 7385.214844 304.264252 6530.003418 307.245911 2296.377686 310.23877 1248.137573 311.15213 4455.913574 316.227844 6072.447266 316.244843 3052.63916 317.231079 10303.250977 320.258362 4740.920898 321.263916 8541.618164 323.165466 8380.131836 324.160126 25343.644531 325.165771 1956.469604 330.243256 1708.289429 331.246857 6221.176758 333.25354 4132.920898 334.238281 9071.066406 334.257935 11079.389648 335.222504 1534.039185 335.241699 19664.017578 335.26001 1902.753052 336.253601 1331.149048 338.140045 1416.479492 338.269958 6966.312988 339.273163 15997.241211 340.191223 49413.597656 340.276031 1655.974365 348.253479 1971.99292 348.273712 4230.264648 348.326935 43628.949219 349.257111 7805.76123 349.330078 13004.042969 351.197327 1334.834595 351.265656 3866.792236 352.191437 6238.63623 352.248291 4981.086914 352.268433 20057.078125 353.252319 13476.811523 353.27124 1871.179077 358.257996 4264.949707 364.268707 1240.025879 375.264893 5157.656738 376.268616 15247.348633 376.322174 4016.91333 377.26767 3308.01709 377.303802 1225.282349 377.327026 11008.575195 378.33316 1537.156616 379.228241 15489.68457 380.222839 68743.804688 381.226624 12476.199219 393.275391 17182.738281 393.351593 1555.754761 394.260315 2251.512451 394.2789 54779.394531 394.330505 18225.824219 395.2211 1864.75415 395.242188 2401.853271 395.278534 3486.065186 395.295166 6389.592773 395.333069 8044.646484 395.36731 6994.642578 396.254242 142190.375 396.309906 4996.612305 END IONS BEGIN IONS TITLE=CCMSLIB00016340871 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2304) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340871 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340871 SCANS=2466 67.058617 106.0 69.072884 236.0 79.055275 111.0 81.070747 354.0 83.085899 81.0 86.098106 5143.0 87.101547 305.0 93.070679 220.0 95.086792 718.0 96.09153 98.0 105.07032 257.0 107.086693 172.0 109.103241 206.0 119.085365 102.0 121.101738 339.0 123.117393 321.0 132.102432 6762.0 133.103821 709.0 135.11731 133.0 137.136795 85.0 147.116089 117.0 149.137634 144.0 161.133667 244.0 163.149963 167.0 175.152267 174.0 245.227539 138.0 263.237152 388.0 348.329559 178.0 395.227386 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340872 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2304) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340872 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340872 SCANS=2467 51.837795 830.454712 53.378506 788.511536 55.018578 906.609802 55.054821 21432.318359 56.049976 2377.091553 56.727909 813.63269 57.034092 24365.152344 57.070484 51533.078125 58.029316 1674.146851 58.065865 875.606689 58.073868 1311.272827 58.457832 854.66095 59.04969 4814.672852 59.947853 992.642212 60.04496 8158.82959 60.046185 785.343445 60.252167 687.525818 60.523972 896.963928 62.060581 6414.333984 62.665108 820.387024 65.332512 810.695129 67.054718 65123.613281 68.058052 3869.526611 68.37645 972.185486 69.033966 1839.218384 69.070343 80455.828125 70.065575 27082.613281 70.07373 2269.28418 71.049576 6314.0625 71.069054 1184.026978 71.085953 45031.570312 72.044846 2240.982178 72.052879 842.914307 72.0812 4741.495117 72.089325 1355.426758 73.065216 7040.917969 74.096802 1184.185059 75.044456 10329.836914 79.054565 16834.107422 80.049881 6289.32959 80.058022 1492.957764 81.033859 1220.330688 81.053146 1085.294556 81.07019 103912.835938 81.401459 1142.809937 82.065498 5572.114746 82.073586 7814.863281 83.049339 4355.425293 83.085815 57426.050781 84.044624 1375.549927 84.081017 4841.564453 84.08918 1856.733276 85.065079 11047.675781 85.101463 21250.255859 85.402184 1136.360352 86.060234 1331.444214 86.0755 1780.713379 86.096672 1184724.875 87.044319 4802.750977 87.09375 2278.969482 87.099991 58224.25 87.102661 3226.844727 88.112267 38572.375 89.059906 68544.367188 90.063309 4042.879639 91.054359 14128.157227 91.911469 1068.675903 93.070114 33383.285156 93.072968 2050.407227 93.526146 868.887939 94.065407 6150.97168 94.073486 4616.403809 95.049309 3081.53833 95.085732 92464.921875 96.08091 1875.017578 96.089027 9072.086914 97.065117 8607.029297 97.083908 1215.97876 97.101471 27325.496094 98.06031 2217.329834 98.104752 2335.15332 99.080688 5300.045898 99.117149 2101.68042 100.075905 20939.814453 100.112373 1403.156006 100.78109 962.002319 103.039284 17513.648438 105.070312 17273.261719 106.073555 1660.983398 106.746109 990.804077 107.070671 4590.276367 107.085861 33171.085938 108.0812 1634.761963 108.089226 2177.062256 109.065216 2409.925049 109.101578 61337.015625 110.060371 4253.75 110.105064 5349.979004 111.080933 7366.460449 111.117203 11488.248047 113.000099 10467.393555 113.096443 6095.34082 114.09182 2057.553467 114.128059 1523.221191 115.07576 7864.364746 116.070961 4547.056152 117.070282 4068.782715 119.08606 17575.197266 120.08123 3907.630859 120.089462 1784.624512 120.362328 1008.425293 121.065216 1169.926758 121.101677 34768.761719 122.09713 1000.625732 122.105011 1827.888672 123.04467 5329.744141 123.081032 5153.782227 123.117355 33314.355469 124.048302 1000.829956 124.112686 1211.540894 124.120667 1759.919189 125.09687 3941.437744 125.133049 4494.859375 126.128326 8240.859375 127.112381 1317.546875 127.131592 2031.30603 128.071045 2066.945801 129.055557 1447.363037 129.07045 1830.641602 130.086975 4254.474609 131.07106 4255.691895 131.086182 7863.705566 132.10257 853530.9375 133.086639 25454.443359 133.101624 20244.644531 133.106018 52474.828125 134.061295 1018.213501 134.089798 1363.927979 134.097351 1173.422363 134.105545 1744.323853 135.081177 3309.918701 135.117447 26421.160156 136.076416 1267.752686 136.120743 1290.227905 137.060257 1870.996948 137.096786 4257.315918 137.133209 12612.347656 138.128143 1587.30481 138.136292 1196.830566 139.076401 1088.345093 139.087402 4503.213379 139.112625 1561.094727 140.071335 31513.111328 140.107788 2079.373535 141.128128 1076.893555 143.086105 1694.540283 145.101685 9817.827148 147.080917 993.338989 147.117462 21051.658203 148.120712 1478.490479 149.023376 1337.894653 149.081406 5629.819824 149.133041 15625.478516 150.091812 1548.358032 150.128143 1820.520752 151.097137 1807.771484 151.11232 6192.104004 151.12355 1616.997314 151.148361 7681.713867 152.143951 2119.088379 153.091339 2045.643677 153.128067 1645.650391 154.123123 5603.886719 155.011154 1074.067871 155.08667 1204.635254 155.143646 1617.094482 156.138718 1274.424072 157.096924 14200.230469 159.117157 9889.944336 161.096619 1740.473022 161.132889 22417.429688 162.128113 2238.205566 162.135834 1231.596558 163.096375 1279.240356 163.112 1838.56958 163.148514 11528.084961 164.143997 7331.854004 164.150909 1126.96936 165.128036 4754.646484 165.164474 4367.763672 166.122879 1288.057739 166.159409 6699.84082 168.138977 1045.078247 169.026428 13604.441406 170.154175 1437.622803 171.117203 3788.375244 172.009125 1172.406128 173.097 3759.062988 173.133072 6352.792969 175.148773 11233.761719 176.152054 1532.810547 177.112869 1708.857788 177.127869 4172.575684 177.164413 5116.384766 178.123489 1816.536621 179.108032 1047.825684 179.143845 2041.328979 179.179871 1956.391724 180.139084 4120.789551 181.107468 4410.875 181.12265 1211.137817 183.117783 1804.55603 185.13324 2220.10083 187.111816 1060.677979 187.149139 3929.347656 189.164719 6015.661621 191.126999 1162.696777 191.143875 1919.918823 191.180283 2291.452393 193.123322 7188.264648 194.154938 1214.100098 195.123825 24413.597656 196.096039 2032.688232 196.127014 1595.35022 197.133286 3583.443604 198.15004 5669.891602 199.112686 5405.208496 199.1492 2166.634277 201.165146 3773.762451 202.124283 2027.433228 203.179962 1708.185669 211.149475 1406.124512 213.165024 1709.652954 215.179871 1086.634521 219.211685 1084.674316 220.170212 1835.810303 221.174149 1268.596191 222.149551 1619.54187 222.168274 1476.222534 222.185547 1030.206909 226.144073 1355.735107 227.179474 1371.841553 234.149277 1295.74646 235.205673 1062.419556 238.180756 1962.752441 239.184189 2261.056641 243.211746 1382.63501 245.226974 12293.043945 246.230255 1990.341431 251.179031 1217.77356 252.762039 1080.915527 253.195343 1985.600708 256.19104 4281.683594 261.186432 1380.906372 263.200745 2035.856567 263.237366 10061.583984 264.240051 1879.730103 267.102325 1063.001343 276.233185 2158.76709 276.268799 7692.169922 277.143951 1641.026245 279.232605 990.178589 291.231689 1413.401611 294.280457 1396.408691 295.227783 1339.655884 296.12854 2075.938477 296.223267 1986.369995 298.217316 1315.758423 299.219757 1371.18396 301.289734 1648.807007 304.23526 1177.730591 304.263855 8838.131836 311.239197 1131.075439 316.227692 4262.424316 317.231659 4735.388672 319.300049 16224.102539 320.129211 3924.974365 320.26001 1418.619019 321.262604 1655.433228 322.257843 1287.911377 323.165436 1642.757935 324.160614 12018.514648 325.164429 1691.347656 331.247009 3954.67041 331.300842 1366.576904 332.292358 997.242493 333.255096 1820.107788 334.239807 1719.177734 334.258392 6241.821777 335.241852 5620.302734 338.139404 6171.490723 338.27002 2228.030273 339.273285 5834.489746 340.19165 19462.8125 345.242615 3881.01001 348.25531 1559.983521 348.274414 1258.92041 348.326599 35973.839844 349.256531 1771.872559 349.329987 11141.524414 349.348297 1189.50708 350.686737 1003.970703 351.265381 2416.64917 352.192139 1532.86084 352.249664 1363.20105 352.267761 9856.719727 353.252502 7212.953125 353.272339 1740.009033 359.333435 1052.409424 364.270325 1515.94519 364.322113 1581.946411 375.266235 1476.172852 376.268616 4936.191895 376.322937 2289.347656 377.267273 10177.878906 377.324707 13019.008789 378.27243 1182.581177 378.306946 1269.250366 378.331848 4417.70166 378.374054 4369.587891 379.227386 3908.389893 380.222809 31072.357422 381.22644 4222.42334 393.277191 7575.123535 393.297485 1229.57959 393.33493 1692.084351 394.278503 23142.632812 394.304932 2121.742676 394.331421 22810.794922 395.242706 1363.621582 395.29837 2605.671631 395.333496 11184.785156 395.366699 6536.199219 396.254364 45021.867188 396.311432 6509.062012 396.385376 6283.561523 END IONS BEGIN IONS TITLE=CCMSLIB00016340873 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2304) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340873 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340873 SCANS=2468 55.05476 5626.614746 57.034042 2443.431885 57.070351 14806.397461 60.523895 2410.042236 67.054565 21669.978516 69.070206 21602.878906 71.0858 10823.615234 79.054352 2670.876465 80.892159 1133.153076 81.070015 42153.976562 82.073425 2458.160156 83.085381 11296.464844 85.028526 2885.536865 85.065056 1863.371094 85.075981 3955.530518 85.101288 9729.775391 86.096535 784548.75 86.612175 1295.744019 87.099739 47386.199219 88.112251 6898.815918 89.059669 15984.608398 91.054184 2426.613281 93.070259 9469.703125 95.085579 41020.625 96.089127 2944.540771 97.064972 2251.422852 97.101372 8874.683594 99.08049 2445.985596 105.069824 5214.490723 107.070099 2460.116943 107.08567 11175.696289 109.101341 25794.642578 111.081276 1256.427734 111.116882 1583.496216 119.085884 7813.578125 121.101189 13355.083008 123.117058 12045.734375 124.076447 1245.802734 131.086349 1329.312012 132.102188 608453.375 133.086395 11552.206055 133.106216 44268.214844 134.105255 2024.93396 135.116928 9031.182617 137.13324 5029.633301 140.069366 1284.101929 145.100784 1483.159668 147.11705 8052.73584 149.13269 6263.276855 151.149323 1341.666138 155.010406 2618.533447 159.117416 1758.391235 161.132858 8164.977539 163.148331 6630.535156 165.163513 1513.831787 175.148499 5863.91748 177.113373 1725.338135 177.163986 1822.621826 179.181274 1823.214478 195.122711 17135.28125 227.911987 1373.517578 245.225845 9857.915039 263.236603 9138.166016 264.239319 1412.140869 271.119507 11533.191406 272.127533 8450.189453 310.273163 1349.447021 333.150482 1255.870483 335.165619 13553.446289 335.303436 1700.880249 337.180939 6742.751953 346.268433 1116.502686 347.304749 5768.530273 348.326904 33238.644531 349.330414 10551.514648 355.19397 1252.224121 377.321198 6322.709473 378.181702 1533.672852 383.608185 1195.429443 394.29306 6517.325684 394.339508 11867.716797 395.196411 1877.247437 395.330231 19523.158203 396.305969 2430.186523 END IONS BEGIN IONS TITLE=CCMSLIB00016340874 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2304) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340874 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340874 SCANS=2469 78.720352 7542.655762 79.055 62021.027344 81.070618 292758.25 83.086342 74434.414062 85.065216 8793.261719 86.09713 5363633.5 88.112862 45358.0 91.054893 44265.132812 91.39595 6886.276367 93.070572 69664.195312 95.086136 298982.8125 97.065361 24113.414062 97.10186 43716.65625 99.080956 15921.626953 100.076675 34329.011719 105.070427 43578.078125 107.086075 68222.96875 109.1017 171094.484375 111.080643 13951.476562 111.117386 15792.558594 113.096519 14283.194336 119.085892 52181.675781 121.10154 76300.5 123.044472 118306.820312 123.11721 93968.054688 124.047844 51138.390625 125.096245 12888.887695 132.102219 4198306.5 133.101639 75187.664062 135.116974 45709.476562 137.095612 8338.000977 137.132507 32588.775391 140.069992 7175.949219 141.127792 9084.967773 147.031876 9037.927734 147.117188 49561.167969 149.132828 44310.617188 151.148605 18493.599609 155.143311 11501.000977 161.132675 70943.820312 163.148987 35894.457031 165.163971 18581.951172 175.148163 44726.523438 177.163483 15716.987305 179.179291 14907.816406 189.163864 15060.369141 223.882782 7198.90332 227.922882 15805.350586 245.2267 120983.84375 261.221191 8392.481445 263.237579 89974.539062 292.26239 15571.583008 301.5849 6389.326172 310.27298 8257.548828 348.326263 295121.875 362.276337 29276.183594 376.326782 49616.179688 394.213898 12761.318359 394.333496 150282.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016340875 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2305) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340875 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340875 SCANS=2470 70.638626 1169.121094 71.085999 2882.213135 76.535057 1115.963623 78.997414 1084.230591 79.054504 3890.151855 80.94799 1731.489258 81.070145 24179.333984 83.0858 3443.704346 86.096657 362904.40625 88.112343 3290.328125 91.054543 5789.239258 91.295959 1178.159424 93.070084 5813.613281 95.085663 21553.226562 97.06498 2191.395508 97.101326 3211.794922 101.582367 1528.998047 105.070099 4744.75 107.085693 6452.923828 109.10141 12331.682617 115.885704 1447.010864 119.085953 3377.9646 121.101212 6656.745605 123.116859 6960.35791 125.708054 1395.695557 132.102097 221770.3125 133.101471 6179.208496 134.09668 1733.978882 135.117279 2442.666748 137.133316 2472.343018 147.116989 3488.273926 149.13295 2408.039307 156.612427 1443.028564 161.13269 4149.717285 163.148544 3537.02832 175.148804 1965.925781 179.179886 2619.335693 189.164017 2092.425293 213.474518 1418.24292 245.227463 8334.5 263.236786 5314.431152 311.020508 1571.647705 348.326904 19402.394531 376.321228 1782.006348 394.293121 3193.8396 394.334869 13040.72168 END IONS BEGIN IONS TITLE=CCMSLIB00016340876 PEPMASS=394.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2305) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340876 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340876 SCANS=2471 54.153496 968.711914 55.054535 5607.816406 57.033924 2749.749512 57.070301 22310.318359 57.141502 1046.387817 58.065548 2377.411865 58.26186 954.540649 59.060715 1363.469238 66.63385 1272.545166 67.054573 22091.339844 68.559517 936.553162 69.070152 34034.394531 70.065277 5591.297363 70.073311 1445.30127 71.049416 1072.014648 71.085785 65920.007812 72.081123 1383.438843 73.028793 1391.828979 74.096626 2116.173584 78.787735 1195.955444 79.05439 7888.120605 81.065208 1902.479858 81.070023 36860.585938 82.85527 1367.249634 83.085716 21390.755859 85.064819 1152.58667 85.075935 17170.443359 85.101234 7749.599609 85.67334 1259.587524 86.060188 1261.857788 86.096466 432877.75 86.168549 1160.550049 87.092651 1658.520508 87.093735 1727.111572 87.099731 25211.445312 88.112083 121375.398438 89.059746 19974.935547 91.053886 1890.199951 93.069893 14529.983398 95.085556 39479.269531 96.088844 2793.27832 97.064674 2505.025146 97.101357 10817.866211 99.024231 1244.108765 99.080727 2814.609863 100.075272 4443.257812 104.05291 1196.833252 105.06971 6215.629883 105.48307 1375.637573 107.070374 1205.602661 107.085243 10939.771484 109.10128 19957.513672 110.103973 1975.272583 111.080399 5642.299316 111.116753 1963.261475 112.075645 1800.092163 112.99984 24132.777344 114.091248 2810.615967 115.075974 1577.078125 116.070602 2273.770752 119.085533 7938.311035 121.101349 21793.296875 123.044144 49335.496094 123.116997 11199.912109 124.047882 6432.09668 125.096375 1543.052246 129.102005 1660.075073 131.085876 1764.971558 131.118164 6146.138184 132.102081 341611.96875 133.08638 9746.15625 133.106171 24089.695312 135.08075 1233.643433 135.117081 18825.988281 137.059692 2234.147705 137.132965 2970.546875 145.101425 2559.875244 147.117416 6057.269531 149.132782 7950.69873 151.111298 1627.769775 151.148209 1485.504639 155.010345 2436.868408 157.101028 1472.437012 159.116379 1828.988647 161.132462 8486.263672 163.148758 4826.773926 165.127686 1567.401367 165.164383 1761.795532 169.026031 55075.890625 170.029495 8887.18457 171.03093 1388.296875 171.116898 1709.310669 173.132416 1900.821045 175.148621 5406.094238 176.142517 2076.373291 177.112091 2375.625977 178.159225 1716.369751 179.14119 1321.566284 187.147446 1554.216675 188.190811 1223.803101 189.163757 2012.725952 195.122833 13731.098633 245.225784 6970.049805 248.239029 1634.64978 254.27829 1245.237793 258.221161 22314.566406 258.246155 1699.920288 263.126007 1202.104004 263.236328 5220.067383 276.231659 61284.042969 277.216064 5171.242188 290.24762 1332.42981 294.244324 1423.665894 323.165253 1558.646484 324.159302 4889.932617 335.166443 1787.470093 340.190155 17990.082031 348.326385 18926.625 349.329163 6518.294434 364.320496 100635.46875 375.32663 7034.333008 376.327637 3012.856934 377.270813 1535.14917 377.321747 5592.61084 377.586609 1543.27002 378.371857 2135.589844 380.222015 22364.240234 381.225708 5848.20459 394.335999 9073.666992 395.281281 2032.009644 395.328156 8564.489258 396.253754 58338.289062 396.343048 21193.212891 396.385193 3180.176025 END IONS BEGIN IONS TITLE=CCMSLIB00016340877 PEPMASS=394.333 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2307) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340877 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340877 SCANS=2472 67.056824 97.0 69.071465 174.0 81.071472 472.0 86.098053 6217.0 87.100174 512.0 91.054955 196.0 93.072273 340.0 95.086212 553.0 97.067459 114.0 105.068985 115.0 107.085709 184.0 109.103256 326.0 110.106079 114.0 119.087967 158.0 121.102631 189.0 123.119164 213.0 132.102676 5679.0 133.10524 705.0 135.117355 241.0 137.132812 143.0 142.078384 85.0 145.09877 91.0 147.119415 141.0 149.134171 227.0 157.103958 162.0 159.118576 122.0 161.133392 227.0 163.150513 152.0 173.137344 109.0 175.110931 93.0 175.146515 82.0 183.116714 92.0 189.161438 81.0 195.118164 93.0 197.133392 79.0 209.137314 113.0 211.150085 93.0 223.151382 199.0 224.152878 95.0 225.166595 161.0 226.161499 77.0 235.150299 380.0 236.152954 138.0 245.223648 101.0 249.110138 78.0 249.1651 806.0 250.171402 795.0 251.178192 160.0 263.24115 122.0 348.330048 172.0 349.327942 85.0 375.306335 1458.0 376.310181 646.0 377.315247 165.0 392.332672 76.0 393.320648 115.0 394.327332 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340878 PEPMASS=394.333 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2307) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340878 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340878 SCANS=2473 81.069473 192.0 86.097061 2023.0 87.101379 157.0 91.05397 81.0 95.086136 177.0 107.087822 158.0 109.102448 199.0 119.086739 78.0 123.117622 83.0 132.101212 2072.0 133.101135 154.0 263.241699 116.0 319.198975 112.0 337.205688 441.0 355.215973 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340879 PEPMASS=394.333 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2307) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340879 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340879 SCANS=2474 50.67527 832.683472 51.895023 957.919312 55.05463 2415.324951 57.033901 2653.477051 57.070347 10043.869141 59.060822 1615.773315 62.359978 1055.85498 67.054527 17831.501953 69.066841 1452.708374 69.070221 15127.988281 70.065506 1586.487061 71.085739 10475.389648 79.054306 6247.271484 81.070015 27689.308594 82.073433 1108.384399 83.085648 7854.009766 85.028244 1407.148926 85.064713 1647.365112 85.076088 6690.984863 85.101295 5979.999512 86.096474 516897.03125 87.099724 32261.763672 88.111977 1084.141968 89.059715 19859.976562 91.054169 5637.803711 93.069733 9301.831055 95.085533 30031.402344 97.064835 4779.125488 97.101135 7649.693359 100.075493 1853.818848 105.069847 2144.519043 107.070541 1684.592285 107.085419 7769.297363 109.101273 21163.988281 110.071365 1776.202881 111.116829 2552.825195 112.087166 1590.443359 113.096451 1991.971802 119.085724 5566.919434 121.101059 9186.931641 123.116875 12558.213867 132.102112 402438.96875 133.086517 9403.321289 133.105957 28252.798828 134.059433 1211.136963 135.116837 6741.314453 137.132645 4786.330566 147.117065 5220.501953 149.132614 4761.782715 155.010361 2459.156738 155.143372 1144.238281 161.132538 4837.129883 163.147964 2835.312988 165.036392 1284.372925 175.148041 2181.437988 177.111816 1669.932495 179.18013 1033.421997 195.122696 17268.523438 199.109009 1425.463013 245.225357 8609.901367 263.236023 6882.763672 271.118713 2615.984619 333.150177 4399.151367 335.164703 32807.046875 336.170349 7582.500488 337.181702 48627.515625 347.306274 13773.479492 348.326324 19208.060547 349.32663 5643.178711 350.339966 1479.171753 353.177643 5530.019043 354.031219 1277.076172 355.192383 27533.912109 376.319244 1433.609375 377.31723 10941.431641 378.322998 1805.001831 394.335419 8607.158203 395.193695 1547.009644 395.328979 36180.949219 396.327637 5571.453125 404.056122 1312.193726 END IONS BEGIN IONS TITLE=CCMSLIB00016340880 PEPMASS=394.333 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.231) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340880 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340880 SCANS=2475 50.08699 792.912415 52.571484 883.503052 54.713005 875.800903 57.03413 2042.577271 57.063408 953.437866 57.070328 9490.064453 57.410614 827.282959 67.054932 5232.70459 69.070671 6484.189453 71.0858 11842.928711 71.694389 938.26947 81.070709 11130.47168 83.086296 4837.741699 85.076439 1122.635742 85.101234 7532.374512 86.09153 4000.710205 86.096428 87346.796875 87.044807 1302.705566 87.100548 6005.248535 88.112457 1222.799927 89.059662 23363.644531 93.070564 1868.892944 95.085358 9884.807617 97.102303 5284.276367 107.085922 3162.952637 109.102509 6855.057129 119.08651 2111.776855 120.178719 960.824585 121.102127 2260.044189 123.118073 5077.753418 132.092804 3185.38916 132.10199 63443.65625 133.086166 9536.347656 133.105286 4625.973633 135.119064 1269.370117 137.133774 1578.95752 145.10289 4262.674316 147.118454 2064.344971 149.132919 1176.384521 151.097565 2364.146729 155.012344 5181.353516 159.118362 3723.7771 161.134628 1207.739746 177.113556 1585.084473 179.036026 1220.1604 184.075974 6451.930176 195.12291 15220.891602 236.240677 1406.685059 247.246124 1102.389648 271.123566 4633.450195 271.840637 1050.918579 272.130188 4345.362793 319.176147 1159.731567 333.15387 1413.998291 333.994507 1065.274048 335.166107 15441.005859 336.174011 2014.089722 337.185333 1798.07251 348.330444 3701.70166 350.728943 1092.202637 353.177856 1182.887817 378.339142 1183.873901 394.292236 2041.334229 394.34967 4749.863281 395.373718 5514.130371 END IONS BEGIN IONS TITLE=CCMSLIB00016340881 PEPMASS=394.334 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2318) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340881 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340881 SCANS=2476 55.055195 62795.632812 56.81395 7208.833008 57.034603 8207.881836 57.070908 51295.589844 65.760567 13196.510742 67.055267 100087.578125 69.070862 192173.296875 69.074432 15429.041992 71.050087 16833.992188 71.086578 43350.300781 79.055183 17078.144531 81.070793 246108.484375 83.05069 7681.376953 83.086319 85296.101562 85.065735 53911.867188 85.10199 10058.424805 86.097328 5184512.5 87.094986 11626.402344 87.100616 159133.0625 88.113037 50055.457031 91.055489 12621.77832 92.876503 7891.976074 93.070793 95628.804688 95.086418 338058.21875 96.089943 15116.432617 97.065781 43077.527344 97.102036 69061.273438 98.097275 226027.71875 99.081314 16789.695312 105.070923 41442.613281 107.086479 117776.648438 108.089554 8177.327637 109.065796 7381.981934 109.101913 336407.75 110.105637 9401.245117 111.081528 13129.671875 111.117516 10212.757812 119.086456 83039.0 121.101929 92854.109375 123.081551 12205.232422 123.117661 163644.5 124.121216 7998.328125 125.096756 8556.202148 128.258087 6747.570312 131.086212 16337.492188 132.102631 3507968.75 133.106567 147339.609375 134.106339 6646.352051 135.117172 71578.289062 137.133316 79923.039062 145.102097 14014.807617 147.117752 86020.523438 149.133179 53127.070312 151.113098 9813.899414 151.149048 36279.332031 159.11734 15597.691406 161.133347 56211.710938 163.148941 37009.121094 171.118088 13237.976562 173.133804 24729.542969 175.149094 134452.1875 176.530594 7946.01416 179.144318 8384.594727 182.154999 30060.820312 187.149628 14367.21582 189.00676 8396.205078 189.164688 32115.6875 193.1595 35364.875 199.026428 12804.131836 201.164825 12797.954102 203.021362 26124.957031 203.180161 8231.298828 207.174362 9675.275391 221.191528 8249.810547 230.167038 13484.179688 237.16449 7776.009766 245.227249 29365.269531 263.23822 45586.085938 278.248779 35390.730469 290.243408 7454.472168 311.11853 142948.015625 348.328674 9382.15918 394.286041 7117.092773 394.351349 22202.113281 395.18158 7989.662109 END IONS BEGIN IONS TITLE=CCMSLIB00016340882 PEPMASS=394.334 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2321) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340882 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340882 SCANS=2477 51.05685 837.350281 51.96228 887.632263 55.054726 5345.669434 57.034027 2669.160645 57.070362 24817.568359 58.073463 1151.586426 60.081223 1578.492554 67.054611 21085.966797 68.057877 1139.499023 69.070183 25065.025391 70.065353 1256.435791 70.418076 1011.877075 70.855751 1183.747925 71.085831 36870.738281 73.028778 1280.717163 74.096588 1166.854736 79.054398 4822.838379 81.070007 34390.085938 82.065392 2040.815918 82.073265 2243.179443 83.085686 15568.892578 85.065002 1601.312012 85.075912 9113.998047 85.101189 12562.174805 86.096497 509630.6875 87.09227 1693.764038 87.099701 26376.039062 88.112122 34300.746094 89.059715 35711.042969 90.063271 1452.928467 91.054199 2964.609131 93.069939 12510.738281 95.085526 32627.189453 97.065048 2650.885742 97.101265 8856.108398 99.080994 1312.661499 105.07003 2954.388672 107.069901 2377.783936 107.085609 8860.894531 109.101204 21263.09375 110.103951 1339.081665 111.080498 2248.25 111.11718 2498.598633 112.999855 2060.87793 119.085686 6050.803711 120.599754 1212.72644 121.10141 12722.563477 123.044289 37664.707031 123.117027 10218.06543 124.047676 6501.791016 125.000053 2710.515137 131.118332 2492.412109 132.102127 394231.15625 133.085968 16304.331055 133.106064 31345.177734 133.83139 1172.557251 135.117554 9841.261719 137.132553 4123.64209 147.11673 6281.542969 149.132538 5797.931152 151.096756 5303.89209 159.117584 1556.743042 161.132477 5760.17041 163.14859 5597.226562 165.163727 1840.374023 169.026291 8370.759766 171.117294 1596.555176 175.148758 2922.521484 177.112167 2062.094238 181.119781 1460.888062 184.073532 72868.21875 185.076981 6044.395996 189.522339 1265.669434 195.123306 27035.669922 196.126129 1942.218506 243.961304 1386.217896 245.225433 8713.456055 258.220825 2873.925781 263.236115 1607.988892 264.240204 1350.235596 264.268188 38027.742188 265.271454 8269.057617 276.231323 17630.664062 277.215027 2113.521484 294.237946 1871.694702 335.166077 7736.620117 335.490082 1244.675171 340.191223 2114.685303 340.356384 1316.422974 348.325348 21055.929688 349.328064 6917.405273 364.32074 24760.986328 375.324646 4927.528809 376.32724 5011.928223 377.328033 8295.082031 378.331207 1674.859985 380.22049 4821.864258 394.337952 8574.148438 395.336151 1771.565186 396.251953 7813.806641 396.347473 6670.646484 413.308563 1306.814209 END IONS BEGIN IONS TITLE=CCMSLIB00016340883 PEPMASS=394.335 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:2 (delta mass:262.2332) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h16-19,21-22H,4-15,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=SKPPGNCXDYNBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340883 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340883 SCANS=2478 50.405991 767.618713 55.198711 872.691284 57.034203 1632.371094 57.045467 4921.494141 57.070259 8788.046875 58.065674 1150.000244 59.061169 5041.755371 67.055069 7891.091309 69.070076 7739.600098 71.085716 9467.475586 72.081429 1016.037476 79.054886 1133.053345 81.06987 11316.442383 83.086311 4814.868652 85.065788 1530.060547 85.076775 7121.567871 85.102043 4862.254883 86.088943 4981.293457 86.09642 161974.15625 87.044533 1105.153931 87.094658 1922.576294 87.099655 11587.631836 89.059708 19049.681641 91.054718 1746.689575 93.070732 5067.263184 95.08535 9884.049805 97.101715 2207.989746 99.055931 4772.231445 105.070679 1303.013062 107.086563 6439.997559 109.101143 9575.923828 119.086494 1369.129517 121.101768 1701.503906 123.11808 5049.607422 132.102005 130040.960938 133.085938 9171.505859 133.105682 10396.142578 135.118576 4555.037109 137.134735 1310.100586 147.119125 1811.475952 149.134018 1216.329956 151.097305 1354.047607 155.011948 2549.529541 163.149719 1431.435425 163.793777 1126.751465 165.164642 1109.962891 175.149155 1563.721191 179.03476 1318.746948 185.867996 1171.607422 195.123108 13643.742188 238.83902 1073.181152 245.228104 1289.539551 259.210205 1216.303345 263.23938 1110.977417 263.481598 1087.253174 271.12384 3975.954346 272.128998 1520.957031 335.165497 20572.990234 336.174072 4943.174316 337.180756 12602.327148 347.306549 2960.289062 348.290192 1228.883179 348.326538 8046.598145 349.332733 1868.248047 350.347198 2001.526733 355.192169 10194.425781 377.323975 2216.782471 378.326263 1307.542114 394.346313 5105.471191 395.197144 1432.610718 395.329529 17487.296875 396.338867 2390.688477 END IONS BEGIN IONS TITLE=CCMSLIB00016340884 PEPMASS=395.242 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C13:3 (delta mass:190.1444) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC=CC=CC=CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C24H30N2O3/c1-2-3-4-5-6-7-8-9-10-11-16-23(27)26-22(24(28)29)17-19-18-25-21-15-13-12-14-20(19)21/h7-16,18,22,25H,2-6,17H2,1H3,(H,26,27)(H,28,29) INCHIAUX=VTFYIRQNNWYXGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340884 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340884 SCANS=2479 54.948124 1066.994507 55.054752 4289.924805 57.033928 1519.732788 57.070271 2100.543213 60.044796 2071.437988 60.081234 1605.887329 67.054543 14376.166992 68.732117 1037.759155 69.069984 11660.447266 70.065338 11833.222656 71.049271 2400.023926 72.081017 9750.341797 79.054306 6891.094727 80.996338 1042.184448 81.033401 1631.568848 81.070045 21954.158203 83.049179 2320.148682 83.08548 6756.520508 84.080803 6650.29541 85.064735 5881.025391 86.060043 1499.508301 86.096298 4694.503418 87.091393 2230.703369 91.053978 6666.974609 93.069923 13616.625 95.049133 2474.401855 95.085625 19567.628906 97.064697 6067.636719 97.100945 2449.260498 99.080246 2822.484619 105.069656 10572.30957 107.048592 1230.571899 107.085464 12137.894531 109.064529 4395.290039 109.101074 14552.789062 110.071396 1481.744507 110.10424 1531.700928 111.080582 1984.57251 111.116798 1232.899536 113.059738 1651.069214 114.065964 1757.373901 117.069839 6101.516113 118.065163 1500.091553 119.049446 1387.733643 119.085587 10505.81543 120.080788 76543.3125 120.08844 2605.429199 121.064934 6204.774414 121.08374 6013.197266 121.092896 1330.467896 121.101067 11053.49707 123.044357 1483.988892 123.080444 6680.672363 123.116783 6840.819336 124.039307 6326.495117 124.07605 2939.951416 125.059647 1287.35437 125.096016 4967.19873 126.054977 1300.311157 126.090965 2319.118896 128.070679 1386.296265 129.069794 8077.958984 131.049377 1281.362793 131.085236 7127.820801 132.080231 5786.79834 133.064743 1329.784668 133.100891 12668.793945 134.096008 1849.909302 135.080338 2858.555908 135.116928 9259.638672 137.059891 1347.930664 137.095581 1803.408081 137.132339 2373.455811 138.091217 1810.341797 139.111496 1560.770386 143.085678 5684.581055 144.080627 8205.289062 145.064728 1756.324219 145.101166 10552.592773 146.059967 50896.015625 147.063461 5212.978516 147.080231 2983.58374 147.116547 8573.763672 149.096481 2705.174316 149.132202 6143.616211 151.075089 2716.396973 151.111282 4599.544922 152.070053 1625.592529 153.09079 2630.931152 153.126907 1515.281006 155.085266 2758.672852 155.106262 2256.30542 156.077621 1374.962158 157.101425 9719.666016 159.0802 3439.494385 159.091721 48137.839844 159.116425 11696.025391 160.095245 9082.0 161.096619 5474.007324 161.132568 9660.405273 162.091324 35207.835938 162.127502 2407.031982 163.075455 1983.44751 163.094742 4737.280273 163.11116 1313.64856 163.148468 1567.3396 165.091507 4252.078125 169.101105 7244.32666 170.060623 1624.493774 170.104996 1868.614502 171.117325 8103.50293 173.095291 2009.128296 173.117523 7229.366699 173.132782 5960.219238 175.075439 4830.476562 175.112411 1903.596436 175.148117 2362.731445 177.126617 2240.615967 179.106155 2413.206543 179.142807 2976.702881 180.101715 9892.917969 183.116669 6012.155762 185.13176 2615.399902 187.087509 2010.447021 187.111771 1553.019409 187.14827 2061.023193 188.070511 277235.8125 189.073853 46757.078125 189.090027 1564.671875 189.111282 1566.103638 189.12738 2492.966309 190.087158 2642.101562 191.106033 2470.210693 191.142822 1897.981567 193.083939 2711.5625 195.098358 1823.596802 195.115601 1677.456299 195.138474 1724.039429 197.132721 2443.726318 199.111023 1986.342041 199.148102 5465.563965 201.090347 5619.762207 201.128494 1698.580322 201.164337 1760.184326 203.10553 1725.12207 203.145248 1513.86792 204.171173 1237.039307 205.097275 72041.054688 206.100677 11787.638672 209.13295 8695.238281 211.148041 10324.37207 215.106293 2074.048096 217.122437 1666.005859 219.173981 1900.71106 221.080887 1608.384888 222.058273 4899.68457 223.147522 2082.445312 225.162659 6185.58252 227.144257 1854.609253 237.163467 2230.080566 243.136856 1538.282104 243.211487 2313.236572 251.178833 9742.255859 253.19458 1468.586182 257.126007 1862.140625 261.220734 1883.357178 269.190338 8484.830078 271.169159 5410.375488 272.172028 1395.275513 275.127625 1610.810547 279.230927 9646.06543 285.119507 2267.983643 287.200409 2670.69873 293.137939 4495.781738 303.169403 2830.432861 311.147522 3000.581055 313.215912 1866.498901 315.195312 2298.427734 317.151123 5976.221191 318.15274 1452.072266 325.216919 2326.862305 327.233734 1558.046021 333.204865 2214.359375 333.240326 6263.833496 342.245239 7813.089844 349.291138 1646.637085 350.240021 2949.157471 351.213959 1745.346436 351.252655 4646.17627 352.253387 1422.135498 358.253815 2705.388916 359.183563 1802.322144 359.226654 1855.924927 359.268341 11276.649414 360.271759 2797.7771 366.415283 1806.816528 376.216736 1482.258911 377.23114 45783.710938 377.281525 14214.754883 378.230743 16273.717773 378.264191 2377.508301 394.222839 13224.394531 394.270935 4878.808594 394.313812 2560.241455 395.241486 328084.03125 395.291077 31564.271484 396.243958 87496.765625 396.290527 8987.644531 END IONS BEGIN IONS TITLE=CCMSLIB00016340885 PEPMASS=395.29 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Asparagine-C18:2 (delta mass:262.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C22H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-19(22(27)28)18-20(23)25/h14-17,19H,2-13,18H2,1H3,(H2,23,25)(H,24,26)(H,27,28) INCHIAUX=IHFMKDJAFNBELW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340885 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340885 SCANS=2480 74.253212 0.0 74.253822 0.0 74.254425 0.0 79.049294 0.0 79.049965 0.0 79.050629 0.0 79.054626 12406.644531 79.058647 0.0 79.059319 0.0 79.059982 0.0 81.062973 0.0 81.063667 0.0 81.064362 0.0 81.069901 64204.371094 81.076111 0.0 81.076805 0.0 81.077499 0.0 82.068436 0.0 82.069138 0.0 82.069839 0.0 82.073372 2787.702393 82.076881 0.0 82.077591 0.0 82.078293 0.0 83.044601 0.0 83.045319 0.0 83.046036 0.0 83.049629 2298.959473 83.052521 0.0 83.053238 0.0 83.053955 0.0 83.079811 0.0 83.080528 0.0 83.081245 0.0 83.085556 29833.027344 83.090553 0.0 83.09127 0.0 83.091988 0.0 84.076309 0.0 84.077042 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1709.611938 396.294708 0.0 396.302185 0.0 396.309662 0.0 396.317169 0.0 396.347107 2482.197754 396.384521 0.0 396.391998 0.0 396.399506 0.0 397.179199 0.0 397.186707 0.0 397.194214 0.0 397.201721 0.0 397.239258 7504.852051 397.276825 0.0 397.284332 0.0 397.29184 0.0 397.336914 0.0 397.344421 0.0 397.351929 0.0 397.381989 1330.619995 397.412048 0.0 397.419556 0.0 397.427063 0.0 429.283264 0.0 429.291687 0.0 429.30014 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340886 PEPMASS=395.293 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Asparagine-C18:2 (delta mass:262.2318) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C22H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-19(22(27)28)18-20(23)25/h14-17,19H,2-13,18H2,1H3,(H2,23,25)(H,24,26)(H,27,28) 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188.121475 0.0 188.123917 0.0 188.126358 0.0 189.077148 0.0 189.07962 0.0 189.082077 0.0 189.091949 1331.679077 189.101807 0.0 189.104279 0.0 189.10675 0.0 189.148682 0.0 189.151154 0.0 189.153625 0.0 189.165955 1769.848145 189.175873 0.0 189.178345 0.0 189.180817 0.0 193.108505 0.0 193.111053 0.0 193.113586 0.0 193.123779 1263.337158 193.133942 0.0 193.13649 0.0 193.139038 0.0 197.115158 0.0 197.117783 0.0 197.120407 0.0 197.13353 4394.471191 197.146652 0.0 197.149277 0.0 197.151901 0.0 199.0961 0.0 199.09877 0.0 199.101425 0.0 199.114746 1971.01062 199.125412 0.0 199.128082 0.0 199.130737 0.0 199.133408 0.0 199.136078 0.0 199.138733 0.0 199.149399 2117.587646 199.16272 0.0 199.16539 0.0 199.16806 0.0 201.112473 0.0 201.115173 0.0 201.117874 0.0 201.128708 1493.981323 201.142227 0.0 201.144943 0.0 201.147644 0.0 201.150345 0.0 201.153061 0.0 201.16658 1701.266602 201.177567 0.0 201.180267 0.0 201.182983 0.0 205.14357 0.0 205.146362 0.0 205.149155 0.0 205.160294 1502.789673 205.171448 0.0 205.17424 0.0 205.177017 0.0 206.100067 0.0 206.102875 0.0 206.105682 0.0 206.10849 0.0 206.11972 5729.734863 206.133743 0.0 206.136551 0.0 206.139359 0.0 209.116119 0.0 209.118988 0.0 209.121857 0.0 209.1362 5437.637207 209.150528 0.0 209.153397 0.0 209.156281 0.0 211.094879 0.0 211.097778 0.0 211.100693 0.0 211.115234 1521.540283 211.126877 0.0 211.129791 0.0 211.132706 0.0 211.135605 0.0 211.150162 2456.707031 211.164703 0.0 211.167618 0.0 211.170532 0.0 213.149078 0.0 213.152023 0.0 213.154984 0.0 213.166779 1628.062134 213.178757 0.0 213.181717 0.0 213.184662 0.0 219.196121 0.0 219.199203 0.0 219.202286 0.0 219.2146 1256.6427 219.226913 0.0 219.229996 0.0 219.233063 0.0 221.095337 0.0 221.098465 0.0 221.101578 0.0 221.117172 2696.526367 221.132767 0.0 221.13588 0.0 221.139008 0.0 221.14212 0.0 221.145233 0.0 221.157715 1389.833252 221.170197 0.0 221.173309 0.0 221.176437 0.0 223.129944 0.0 223.133118 0.0 223.136276 0.0 223.152084 1801.778687 223.164658 0.0 223.167816 0.0 223.17099 0.0 231.045273 0.0 231.048599 0.0 231.051941 0.0 231.065262 1167.237305 231.078583 0.0 231.081924 0.0 231.085251 0.0 233.134659 0.0 233.138046 0.0 233.141418 0.0 233.158295 1571.622192 233.171814 0.0 233.175186 0.0 233.178558 0.0 235.132782 0.0 235.1362 0.0 235.139618 0.0 235.153305 1620.824219 235.166977 0.0 235.17041 0.0 235.173828 0.0 237.146301 0.0 237.149765 0.0 237.153229 0.0 237.167084 1617.217041 237.180939 0.0 237.184402 0.0 237.187881 0.0 239.12616 0.0 239.129669 0.0 239.133179 0.0 239.150711 2652.949951 239.168259 0.0 239.182297 1321.89856 239.199829 0.0 239.203339 0.0 239.206848 0.0 241.177094 0.0 241.180649 0.0 241.184204 0.0 241.19841 1745.423218 241.212555 0.0 241.21611 0.0 241.219666 0.0 245.205826 0.0 245.209457 0.0 245.213104 0.0 245.231323 4381.094727 245.24588 0.0 245.249527 0.0 245.253174 0.0 248.14566 0.0 248.149368 0.0 248.153076 0.0 248.167908 1376.386597 248.182724 0.0 248.186432 0.0 248.19014 0.0 254.151581 0.0 254.155426 0.0 254.159271 0.0 254.178482 1765.724487 254.193787 0.0 254.197632 0.0 254.201477 0.0 259.182709 0.0 259.186676 0.0 259.190643 0.0 259.206451 1487.686035 259.226257 0.0 259.230194 0.0 259.234161 0.0 263.214722 0.0 263.218781 0.0 263.222839 0.0 263.239044 4393.553711 263.259277 0.0 263.263336 0.0 263.267395 0.0 270.183472 0.0 270.187683 0.0 270.191895 0.0 270.20874 1649.390259 270.225494 0.0 270.229706 0.0 270.233917 0.0 281.164825 0.0 281.169312 0.0 281.173798 0.0 281.191681 1360.261963 281.209534 0.0 281.21402 0.0 281.218506 0.0 290.22348 0.0 290.22818 0.0 290.232849 0.0 290.251617 1325.349365 290.270386 0.0 290.275055 0.0 290.279755 0.0 291.201416 0.0 291.206116 0.0 291.210846 0.0 291.234406 6648.883301 291.262695 0.0 291.267426 0.0 291.272125 0.0 292.203247 0.0 292.207977 0.0 292.212738 0.0 292.231689 1508.23291 292.244904 0.0 292.249664 0.0 292.254395 0.0 304.190674 0.0 304.195709 0.0 304.200745 0.0 304.225922 19503.808594 304.261719 0.0 304.266754 0.0 304.27179 0.0 304.276825 0.0 310.201996 0.0 310.207184 0.0 310.212372 0.0 310.21756 0.0 310.243469 7131.598633 310.269836 0.0 310.275024 0.0 310.280212 0.0 315.200775 0.0 315.206085 0.0 315.211395 0.0 315.237946 2242.84668 315.259186 0.0 315.264496 0.0 315.269806 0.0 316.19574 0.0 316.20108 0.0 316.20639 0.0 316.233063 4927.456055 316.259735 0.0 316.265076 0.0 316.270416 0.0 317.195404 0.0 317.200775 0.0 317.206116 0.0 317.23291 5486.345215 317.265076 0.0 317.270416 0.0 317.275787 0.0 332.219727 0.0 332.225464 0.0 332.231201 0.0 332.236938 0.0 332.265656 6215.831543 332.294403 0.0 332.30014 0.0 332.305878 0.0 334.204376 0.0 334.210175 0.0 334.215973 0.0 334.244965 6302.748535 334.273956 0.0 334.279724 0.0 334.285522 0.0 335.2034 0.0 335.209229 0.0 335.215057 0.0 335.220856 0.0 335.244141 5559.104004 335.273773 0.0 335.279602 0.0 335.285431 0.0 348.214539 0.0 348.220703 0.0 348.226868 0.0 348.233032 0.0 348.25769 5524.409668 348.288513 0.0 348.294678 0.0 348.300842 0.0 349.221375 0.0 349.22757 0.0 349.233734 0.0 349.264709 5634.052734 349.295654 0.0 349.301849 0.0 349.308044 0.0 350.226349 0.0 350.232544 0.0 350.23877 0.0 350.269867 3690.243408 350.307159 0.0 350.313385 0.0 350.319611 0.0 351.241913 0.0 351.248138 0.0 351.254395 0.0 351.279358 1490.453613 351.304352 0.0 351.310608 0.0 351.316833 0.0 362.200256 0.0 362.206787 0.0 362.213348 0.0 362.239502 1326.37085 362.265656 0.0 362.272186 0.0 362.278748 0.0 363.196167 0.0 363.202728 0.0 363.20929 0.0 363.235565 1539.11438 363.26181 0.0 363.268372 0.0 363.274963 0.0 364.084106 0.0 364.090698 0.0 364.09729 0.0 364.123657 1464.769043 364.150024 0.0 364.156616 0.0 364.163208 0.0 365.187073 0.0 365.193695 0.0 365.200317 0.0 365.20694 0.0 365.240021 5615.325684 365.273132 0.0 365.279755 0.0 365.286377 0.0 376.248444 0.0 376.255371 0.0 376.262299 0.0 376.289978 1500.498169 376.324615 0.0 376.331543 0.0 376.33844 0.0 378.222168 0.0 378.229156 0.0 378.236115 0.0 378.271027 2373.830566 378.29892 0.0 378.305908 0.0 378.312897 0.0 379.186859 0.0 379.193848 0.0 379.200867 0.0 379.228882 1313.131958 379.249634 0.0 379.256653 0.0 379.263641 0.0 379.27066 0.0 379.277649 0.0 379.312714 28899.400391 379.369202 0.0 379.376221 0.0 379.38324 0.0 394.208344 0.0 394.215759 0.0 394.223206 0.0 394.260315 8552.959961 394.341431 7912.962402 394.385986 0.0 394.393433 0.0 394.400848 0.0 395.197021 0.0 395.204468 0.0 395.211914 0.0 395.21936 0.0 395.256622 8621.416992 395.308807 0.0 395.316254 0.0 395.32373 0.0 395.331177 0.0 395.338623 0.0 395.375916 2183.665039 395.405731 0.0 395.413208 0.0 395.420654 0.0 396.242371 0.0 396.249847 0.0 396.257324 0.0 396.294739 2743.741455 396.332153 0.0 396.33963 0.0 396.347107 0.0 397.194214 0.0 397.201752 0.0 397.209259 0.0 397.216766 0.0 397.239288 2621.064697 397.284332 0.0 397.29187 0.0 397.299377 0.0 397.336945 2481.39502 397.374481 0.0 397.382019 0.0 397.389526 0.0 429.283295 0.0 429.291718 0.0 429.300171 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340887 PEPMASS=396.28 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aspartic acid-C18:2 (delta mass:262.2352) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C22H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19(22(27)28)18-21(25)26/h14-17,19H,2-13,18H2,1H3,(H,23,24)(H,25,26)(H,27,28) INCHIAUX=PXKQNHBMFMOTMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340887 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340887 SCANS=2482 55.018391 2795.724121 55.054794 29998.267578 55.057014 1615.014038 57.034153 6542.109375 57.070469 28311.46875 59.049801 6812.350098 63.614815 1616.218384 66.631401 1289.179688 66.693604 1484.315308 67.054634 76406.335938 69.033905 8154.69873 69.070259 43426.625 70.029022 15471.738281 70.065521 3637.588379 71.049515 25014.03125 71.085915 26770.044922 72.08876 1400.106567 74.023964 121187.445312 74.096786 2873.661865 79.054489 25853.050781 81.033638 2182.467529 81.070122 140698.859375 81.460381 1572.033936 82.073402 3067.444092 83.049431 25872.740234 83.085754 40571.871094 85.028786 1504.814453 85.064949 31804.878906 85.101311 8340.780273 86.060699 1695.870117 87.043877 1594.447754 88.039467 427567.53125 89.042824 2395.091064 91.054314 21183.785156 93.07003 64396.878906 94.073288 2879.964355 95.049187 15899.780273 95.08564 142667.515625 96.08889 2457.64209 97.064903 23482.117188 97.101295 34573.894531 99.044189 29897.773438 99.080437 30525.742188 101.05983 7961.066895 105.069923 32004.398438 107.049225 2835.518799 107.085663 73794.273438 108.088715 3146.283691 109.064934 24872.857422 109.10128 97721.765625 110.104683 2880.583496 111.044197 3805.94458 111.080597 30357.5 111.116928 7883.401855 113.060158 5554.508301 113.096344 9508.038086 116.034332 228916.28125 117.038055 2344.55835 117.070091 3439.859131 119.085632 51513.511719 121.065155 11388.638672 121.101318 61816.636719 122.104393 6953.550293 123.043991 9749.976562 123.080444 27955.601562 123.116844 42739.597656 124.084229 2066.088867 125.059647 11004.904297 125.096306 45459.03125 126.099792 2593.32373 127.075417 39975.957031 127.111839 31243.828125 128.115128 2331.277832 131.085495 13266.838867 133.06514 2280.312988 133.101364 54234.929688 134.044876 1116078.125 135.048431 15073.316406 135.080734 19871.667969 135.116898 32344.267578 136.121292 2009.84314 137.059906 3045.276367 137.096039 20104.869141 137.132568 17572.714844 139.075287 3864.318115 139.112137 13384.329102 141.091278 12144.535156 141.127518 3246.573486 143.085846 8814.084961 143.106903 7007.625488 145.101303 24664.976562 146.105118 1708.191895 147.044205 2232.618408 147.080505 8484.019531 147.116928 47136.804688 148.120193 2567.944336 149.096298 30868.832031 149.132416 22820.162109 149.453094 1332.040039 151.075287 8257.863281 151.111847 31889.248047 151.148468 6601.024414 152.115601 2009.489014 152.442047 1597.991455 153.091431 14438.302734 153.12706 2807.024414 155.010269 1575.788208 155.086273 1747.228027 155.106796 28439.632812 155.14299 6928.605957 157.088196 2849.734131 157.101212 22673.275391 159.080719 2825.432129 159.117065 20981.667969 161.096283 11743.350586 161.132645 33172.058594 163.075226 2784.326416 163.111908 24209.896484 163.148575 16739.080078 165.055893 1814.196411 165.09082 11798.866211 165.127243 16385.353516 165.163788 7235.131836 167.085556 1772.429199 167.106659 8192.754883 167.143478 2786.579834 169.086624 2910.89917 169.100708 3089.681396 169.12236 3225.109863 171.116516 12158.107422 173.096313 7150.881348 173.132248 18368.128906 174.136124 3297.939209 175.075455 1679.501221 175.112045 12859.413086 175.148788 24160.978516 177.090988 3124.367676 177.127686 10602.005859 177.164185 3107.578857 179.107132 8827.490234 179.142899 6626.765625 179.179871 3564.300049 181.122147 9954.195312 183.10141 9433.532227 183.116913 2746.323975 183.138428 9384.373047 185.13269 15477.266602 187.112427 7691.746094 187.148071 12402.669922 189.090958 2066.621582 189.111526 7482.587891 189.127502 13421.827148 189.163849 9774.363281 191.10675 9042.310547 191.143326 10414.639648 192.146622 2618.193604 193.122452 24921.953125 193.159363 7131.987793 195.101929 3247.375977 195.137802 2540.801514 197.079193 1949.697754 197.116379 2641.535156 197.13298 2351.838379 199.112152 1857.821045 199.147964 7488.599121 201.127945 2073.522949 201.163696 3958.102051 203.143692 10641.521484 203.179688 3755.343506 205.122559 8016.873047 205.15892 2653.375732 207.101761 2676.063965 207.138626 15571.143555 207.174591 2012.428955 209.117538 27919.332031 209.135223 2467.282715 209.152832 12759.791992 210.120712 1975.266479 210.157791 2169.305908 211.148941 2500.880615 213.164719 5822.740723 215.143433 6863.962891 217.123764 2587.439209 217.159988 2205.710938 217.196304 2517.005371 219.137283 3339.262451 221.153534 27399.259766 222.157028 2050.047852 223.132874 3876.072998 223.170242 1940.896484 229.159286 2499.168213 231.174576 2294.877197 233.153778 2968.397461 235.169708 2418.671143 239.163696 39597.398438 245.116302 11917.125977 245.22673 40157.851562 246.228928 1741.428345 247.170807 1646.740601 257.189636 2312.47583 259.167786 2948.594482 259.205658 3113.215576 261.148926 6019.619629 261.183746 1993.731445 263.236694 36521.226562 272.126038 1991.3927 275.200562 3494.471191 276.201111 1853.345703 277.180481 2057.561035 277.21582 3932.254883 291.192291 2884.654297 293.210297 2779.54834 295.225922 6381.123535 305.177612 1729.187012 315.196533 2030.085693 315.231873 2938.025391 318.212097 1678.47644 325.215668 3239.080322 331.225677 6184.681641 332.259674 3284.376709 333.204529 2936.904053 341.248077 2399.586426 342.214813 2473.071045 343.227142 6039.234863 350.269348 10026.123047 359.221161 5728.247559 359.258575 7300.225098 359.301117 1905.460693 360.221802 2828.827881 360.261414 3167.672852 361.201691 4341.790527 361.238159 15849.452148 377.230042 3500.908203 377.27179 7140.007324 378.26535 8570.310547 378.309204 2928.032959 379.250824 2494.085693 379.30188 2271.526123 395.239594 18118.341797 395.271881 2863.943359 395.286957 2767.892578 395.330292 12113.888672 396.276489 18797.802734 396.329071 3286.020508 397.218964 88942.789062 397.299683 2431.194824 END IONS BEGIN IONS TITLE=CCMSLIB00016340888 PEPMASS=396.289 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C18:4 (delta mass:258.1981) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC=CC=CC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C26H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h10-21,28H,2-9,22-23H2,1H3,(H,27,29) INCHIAUX=SSKGZIFEMPQRGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340888 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340888 SCANS=2483 55.055016 15718.302734 57.070824 9038.106445 58.487743 8202.972656 67.054832 63219.417969 69.070679 15767.761719 70.003746 6615.921875 71.413925 8267.625977 79.054878 89640.679688 81.070488 78023.015625 81.607285 8250.509766 83.086044 10201.417969 86.0606 9695.739258 86.621574 7541.225098 91.054733 80821.34375 93.070374 209892.5 95.085922 78244.023438 100.075798 13115.345703 103.054749 15155.693359 104.316574 7593.997559 105.070091 50646.230469 107.085747 102808.804688 109.101486 15660.297852 116.914276 7556.922852 117.069908 11522.55957 119.085701 78093.789062 121.064896 1597240.5 121.101128 80400.085938 131.085327 17624.939453 133.101318 61580.34375 135.116791 86151.429688 136.075424 38857.457031 138.091156 367143.625 145.100784 16866.445312 147.116776 43652.160156 149.132553 72545.4375 157.101334 12191.350586 159.116516 18338.740234 161.132523 70207.492188 163.148468 18469.154297 171.116196 17316.107422 173.132278 7994.519531 175.14801 65621.1875 217.195419 33221.902344 220.133026 16497.017578 226.84581 8410.349609 234.148178 33277.46875 241.195343 50530.445312 259.205597 95725.304688 262.180542 13589.420898 276.197327 10391.503906 302.21048 9138.878906 316.227112 14598.769531 355.312592 7558.789551 391.989441 7521.111328 393.397156 8092.498047 396.289337 523372.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016340889 PEPMASS=396.311 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C20:2 (delta mass:290.2607) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C23H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)24-21(20-25)23(27)28/h16-19,21,25H,2-15,20H2,1H3,(H,24,26)(H,27,28) INCHIAUX=RZDRALDTOBLHCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340889 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340889 SCANS=2484 52.118515 6130.902344 54.86837 6843.668457 55.054928 41048.152344 55.887733 6262.619141 57.070545 42797.820312 60.045067 124369.304688 63.714951 6560.60791 67.054901 38478.636719 69.070518 97338.171875 71.08609 30482.931641 72.06002 8644.001953 72.791466 6373.706543 73.160332 7045.036133 81.070473 206018.421875 82.289536 6898.475586 83.086113 113037.46875 85.10183 9498.516602 88.039833 97964.632812 91.054886 6753.189453 93.07045 44604.820312 94.179306 7496.374023 95.086044 299225.4375 97.065254 14926.015625 97.101624 91171.265625 99.402718 6432.364258 105.070389 14256.581055 106.05027 606088.125 107.085854 57970.714844 109.10157 249881.375 111.080742 14364.832031 111.117203 55454.933594 111.935524 7106.883789 119.085762 21676.568359 121.101402 55601.203125 123.117065 241733.78125 125.096237 33896.234375 125.132545 10547.439453 133.101257 27268.769531 135.116974 46915.796875 137.13269 82067.40625 139.111725 30447.757812 139.396637 6359.820801 140.07048 31486.792969 147.116989 39462.28125 148.696716 6049.958008 149.132675 49875.519531 151.112167 33455.972656 151.148315 44577.414062 159.274002 6600.760742 161.132431 24034.78125 163.147934 46730.765625 165.127518 14812.84375 165.163895 19840.066406 167.143158 8231.959961 175.148026 21700.640625 177.163712 24290.748047 179.179092 16857.410156 181.158798 12992.790039 186.076157 88279.3125 189.163803 19302.626953 191.179749 32189.826172 193.19516 55633.675781 195.174683 11562.982422 203.179184 53491.28125 209.189697 23913.859375 217.194748 13921.677734 220.427368 10183.442383 221.189972 18114.044922 244.154251 10410.047852 256.152069 9234.033203 263.272736 10222.943359 273.257507 76528.523438 291.268036 201750.765625 314.232361 26269.380859 326.232544 8483.085938 332.153992 7857.610352 350.304871 13827.009766 378.299591 27654.291016 396.311127 153843.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016340890 PEPMASS=396.346 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2439) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340890 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340890 SCANS=2485 53.10223 1090.379639 55.054981 2331.887451 57.070557 1683.308228 59.061001 1223.611084 67.054901 2024.675537 69.070152 9180.068359 69.218407 993.926208 71.085968 1380.613281 74.53801 1090.875122 81.070793 4476.345703 83.086349 5160.72168 85.076836 4688.766602 86.089195 6767.745605 86.096458 222642.140625 87.092545 1216.960327 87.099915 12565.703125 93.070656 1310.461426 95.086479 9377.038086 97.065575 1565.292236 97.102104 4926.128418 107.086334 1934.833496 109.065674 1406.893921 109.102341 4174.78125 116.051437 1066.01355 121.102188 2248.407471 123.117844 1348.142944 132.102051 165780.703125 133.107224 9598.401367 135.118225 2481.366943 136.087616 1042.445923 137.133743 1756.994751 137.601288 1038.306396 147.117889 1409.942993 149.134552 1662.604126 155.011932 1188.290649 163.193237 1051.921753 168.663055 1219.753662 173.013031 1207.552612 173.134079 1275.093384 174.993561 1692.354614 175.008392 4305.635254 176.987717 2066.166504 179.002731 1259.602417 191.003204 2335.704102 332.183075 1226.30249 333.17749 2334.094971 334.289642 1178.475098 337.18692 2561.070801 350.195465 1147.474487 350.347717 7122.135742 351.194214 1668.49292 355.19574 3926.373535 396.353973 4407.07959 397.354462 5120.386719 END IONS BEGIN IONS TITLE=CCMSLIB00016340891 PEPMASS=396.346 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2441) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340891 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340891 SCANS=2486 79.05442 1859.552979 81.069649 15936.270508 83.085403 14309.047852 86.096298 655221.25 93.069611 6195.915039 94.478004 1252.24353 95.085327 18429.875 97.100777 9831.926758 98.059982 5997.243652 100.075455 10494.37793 103.257988 1385.656738 107.085243 7111.459961 109.10096 9936.910156 111.080032 1296.619141 113.059181 6791.342773 115.075089 2912.248535 121.100708 10712.707031 123.116074 4499.146973 129.169556 1430.493652 132.101517 501014.3125 135.116089 10394.263672 136.984192 2695.969482 137.132263 1702.01001 149.132294 4773.72168 154.077255 23061.173828 162.999954 1938.4646 187.037262 1708.349121 194.958649 1474.853149 206.018295 7656.744629 214.944901 5851.535645 217.010193 1230.346191 228.114166 1473.044556 241.046524 1500.394409 246.049591 14099.239258 247.241806 5079.787598 255.098999 5450.289551 265.250854 5532.514648 269.113312 4321.500977 274.980347 15352.107422 284.175812 2777.592041 295.13031 1967.542114 340.239716 11779.404297 344.842926 1123.55188 350.340729 18142.623047 353.02713 8302.719727 369.022675 61273.941406 378.336304 1991.940063 395.806824 1208.585938 396.176575 1266.794556 396.212921 16531.875 396.291321 7384.341797 396.346588 16965.039062 397.017487 40521.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016340892 PEPMASS=396.346 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2446) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340892 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340892 SCANS=2487 55.054962 38232.414062 56.05022 7258.001953 57.070557 59582.921875 58.065861 2477.682617 60.081417 20860.095703 65.039261 2789.794678 67.05481 37702.578125 68.058189 2300.727051 69.070457 52666.179688 69.79438 9830.420898 69.79847 7517.426758 70.065704 4366.134277 70.258263 1666.810303 71.073479 16559.066406 71.086067 37101.953125 71.941803 1879.016724 72.08136 36001.449219 72.602448 1919.921875 73.084579 4302.358887 79.054779 20015.246094 80.058052 1899.180908 81.070343 44274.773438 82.06559 50773.730469 82.073334 2065.966553 83.085991 31818.710938 84.089676 2441.224121 85.028656 2748.990723 85.101593 14717.023438 86.096848 580831.8125 87.100189 28816.757812 91.054504 7774.202637 93.070297 19842.066406 95.073059 3902.499512 95.085846 37663.324219 96.081161 11915.685547 97.065277 1978.903564 97.101509 21360.982422 98.984489 21090.916016 104.107407 9352.479492 105.070084 3971.240234 107.085777 12722.4375 109.101318 21885.164062 111.117393 6429.657715 121.10144 11803.147461 123.117035 3751.049561 124.999847 88804.648438 131.943542 1808.175903 132.101898 305810.5625 133.10527 21340.626953 135.116486 9301.561523 137.132538 3124.118164 138.304321 1755.898193 145.182434 1649.126099 147.117081 3966.59668 149.132172 4216.87207 155.009857 2493.751221 159.117096 3916.480957 184.073212 481048.125 185.076904 16614.601562 262.252075 15332.643555 264.268066 198113.859375 265.246246 2255.172119 265.273224 22593.806641 307.526062 1905.57666 337.308746 10576.101562 339.325104 8885.414062 350.341217 12385.845703 380.42572 2235.061768 396.338257 13686.489258 396.385864 8112.41748 397.304535 2465.90332 397.367004 11405.554688 398.394073 2465.23291 END IONS BEGIN IONS TITLE=CCMSLIB00016340893 PEPMASS=396.346 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2446) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340893 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340893 SCANS=2488 79.054771 32174.638672 81.070412 166931.359375 82.073761 11503.737305 83.049644 4090.647705 83.086044 89314.234375 84.089417 6819.605957 85.028786 3021.873291 85.065361 26245.509766 85.101692 11039.804688 86.060745 6516.585938 86.096901 2712339.75 87.094315 9408.629883 87.100121 155747.5625 88.096939 1518.682861 88.112694 3018.380859 89.060226 2456.312256 90.055305 3452.43335 91.054611 16355.996094 93.07032 92974.164062 94.073715 8618.953125 95.049454 7950.772461 95.085922 231007.734375 96.089378 20842.382812 96.821838 1594.080078 97.065231 18115.632812 97.10157 75775.960938 98.104858 3867.146973 99.04435 3605.324951 99.080917 20025.964844 104.070976 1904.182373 105.070145 48309.488281 106.073509 1939.444824 107.085747 114758.4375 108.089027 9997.674805 109.058525 1561.181152 109.064957 11619.477539 109.101395 187790.515625 110.104622 14729.146484 111.080673 18280.433594 111.117134 27740.150391 112.120544 1774.980225 113.096321 26866.431641 114.091621 14228.533203 115.087151 1978.234253 117.07019 8872.165039 119.085701 86857.976562 120.088882 10264.736328 121.064987 7860.021973 121.101242 171906.4375 122.104546 16640.513672 123.080521 10799.882812 123.116844 89432.34375 124.120247 9518.770508 125.096024 21610.828125 125.132294 6407.551758 127.075935 3784.337891 127.111526 3180.814209 129.069656 3422.86792 130.049957 1932.655273 131.085693 29814.46875 131.117798 22365.828125 132.101868 2097245.25 133.064545 3742.164307 133.104538 133512.25 134.10553 17181.488281 135.080109 6845.435059 135.116776 129327.257812 135.125137 1749.325928 136.120377 16151.820312 137.095978 9291.148438 137.132523 34932.984375 138.135757 2324.170898 139.11174 11864.014648 143.0849 18466.619141 145.064575 2121.789307 145.101028 59155.691406 146.104553 10398.498047 147.080292 7111.377441 147.116653 70007.46875 148.120026 9555.727539 149.023209 7529.366699 149.095901 9037.178711 149.132416 95237.773438 150.135605 10834.542969 151.11171 10587.976562 151.148026 17366.5 153.091812 2370.01416 153.127243 9178.6875 155.084991 6728.965332 157.101028 28727.064453 158.103821 3069.045654 159.080322 7644.366699 159.116791 76788.757812 160.120316 10170.837891 161.095856 10235.480469 161.132339 73936.945312 162.135986 9854.136719 163.111694 6648.64502 163.147964 65401.15625 164.151276 8186.000977 165.070923 1653.127075 165.091461 2063.387451 165.126984 7882.90625 165.163437 11274.398438 167.106781 2618.750244 169.100815 16015.961914 171.079758 5746.69043 171.116776 25038.154297 172.119995 3269.19751 173.096252 19262.849609 173.132446 63373.398438 174.136261 11484.12793 175.11203 14252.960938 175.148102 53683.042969 176.115387 2437.217773 176.151367 7498.951172 177.090942 2304.206055 177.12709 8517.861328 177.163208 27935.273438 179.10643 7207.719238 179.142944 2787.601318 179.178986 2802.112793 181.101227 3893.992188 181.120132 1780.784424 183.116776 15122.198242 185.095169 5817.291992 185.132446 29035.958984 186.136337 3704.407959 187.111221 9504.438477 187.14801 52709.496094 188.15123 7445.317871 189.090775 3772.699463 189.126816 7120.134766 189.163513 44002.746094 190.166656 3963.303467 191.106277 14439.342773 191.121613 1811.873291 191.142487 4101.866699 191.178558 18980.591797 193.102142 2580.035889 193.159088 2687.499756 195.117798 3504.161133 196.121185 2201.100342 197.132309 16618.052734 199.11142 6422.442383 199.148071 22990.662109 200.151917 6973.513184 201.091965 1858.342285 201.12674 11840.800781 201.163528 46558.695312 202.166534 7087.683594 203.142502 8097.595215 203.179153 40101.144531 204.183075 8916.583008 205.158463 2296.47998 205.194397 9217.223633 207.173874 2285.44043 209.132034 8037.397461 211.11087 3560.209717 211.147263 13020.243164 212.153656 2412.419678 213.127014 9200.757812 213.16394 24088.123047 214.12973 2073.660156 214.167343 4076.783691 215.143631 11992.470703 215.179092 38671.117188 216.18187 7267.482422 217.194565 23146.1875 218.199265 3549.057373 219.173218 3218.211914 219.209198 2452.930176 221.132309 3560.61792 223.148148 8356.616211 225.126511 7840.783691 225.163361 12424.915039 226.168106 2202.195557 227.143646 14868.302734 227.178589 20897.685547 227.921768 3763.559082 228.146591 2628.299072 228.18248 7412.343262 229.122971 2217.084473 229.157867 6621.852051 229.195007 22648.769531 230.197174 3886.883545 231.173737 3184.516357 231.209915 15520.181641 233.190796 6350.63916 235.148331 2059.932373 237.162888 6620.539062 239.14209 8985.504883 239.179016 9307.954102 241.158249 7767.041016 241.194321 12336.537109 242.1978 2117.125488 243.13681 3003.777344 243.173996 6292.321777 243.209885 20745.824219 245.151855 5928.753418 245.189941 3778.016113 245.226257 8882.119141 246.090454 2030.984253 246.230972 2254.266602 247.203568 2312.678223 247.241821 16616.755859 248.2453 3031.534424 249.163055 2899.63208 251.178024 3320.897217 253.1586 7191.914551 253.194519 7307.318848 255.173187 7276.84082 255.210129 4123.826172 257.153076 1974.979004 257.188141 3099.726807 257.226379 22310.457031 257.640442 2023.331909 259.241638 7316.78418 265.159271 2318.302002 265.193939 3739.861084 265.252197 26999.566406 266.255157 7560.918945 267.17395 9713.165039 267.210724 7472.518066 268.177002 3083.715332 268.212646 3003.93335 269.151825 2197.406006 269.192719 4977.839844 269.225983 14951.288086 270.229279 2864.462891 271.170837 3201.369629 271.205078 6634.275391 271.240845 25642.029297 272.242889 2632.605957 273.186737 2127.742676 273.220581 5804.873047 280.111969 2747.245605 281.193268 1811.425537 281.225403 8527.680664 283.204987 2075.503662 283.241394 10531.322266 285.185425 1855.310059 285.220947 2312.408447 287.201019 2486.48877 287.235352 7777.651367 293.222656 1884.221924 295.205322 3462.391846 295.240295 3848.541016 297.221619 2643.197021 297.256531 7822.623047 298.259888 2357.365234 299.236115 3818.864258 301.249481 4098.79248 309.222717 1999.274414 309.257233 4070.219971 311.270844 2209.007568 313.215698 1820.44751 313.252167 6401.989258 315.232147 2500.060303 315.267029 7540.925293 321.221619 2293.824463 321.258423 2875.168457 323.236145 2300.390137 323.272003 6978.751953 327.265808 3305.204102 329.245514 2638.783691 337.252014 5836.724609 337.287933 9957.858398 338.254761 2701.410156 338.292328 6025.743164 339.266815 2872.577881 339.303314 7222.26123 341.24707 2478.125488 341.283844 9041.211914 350.300598 3451.62915 350.341034 68209.234375 351.269257 11580.330078 351.304535 4749.903809 351.344604 22599.373047 352.267426 3108.766357 353.282867 2432.439697 354.288025 2172.909668 355.297363 3026.938477 361.249298 9160.673828 361.289429 10489.577148 363.326263 3422.30249 365.245483 9979.796875 369.216797 2760.962891 369.31427 2877.673584 377.279755 2655.858643 378.283386 17492.050781 378.333435 14081.867188 379.260132 50076.5625 379.299713 36612.359375 379.335999 17718.640625 380.165558 14829.110352 380.20343 2674.354736 380.256805 11935.418945 380.304321 16979.427734 380.342316 5149.963867 381.162476 3486.431885 381.279205 3098.821289 395.291504 63960.257812 396.143005 7438.90918 396.197418 3065.393555 396.241425 28824.0625 396.294006 149063.890625 396.34375 70847.726562 397.166443 11788.862305 397.212097 11938.402344 397.254852 64141.5625 397.303497 219629.875 397.347626 91164.664062 398.15744 9834.606445 398.216278 4847.024414 398.256866 31164.992188 398.307922 56733.597656 398.350128 16196.249023 END IONS BEGIN IONS TITLE=CCMSLIB00016340894 PEPMASS=396.346 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2446) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340894 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340894 SCANS=2489 70.333801 1010.594482 70.984741 947.706787 81.671356 1061.744995 86.096436 8072.129395 132.101547 5555.508301 144.222473 1061.464722 145.70932 1217.34021 170.11264 1093.612549 END IONS BEGIN IONS TITLE=CCMSLIB00016340895 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2447) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340895 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340895 SCANS=2490 63.417938 1749.254272 69.070198 1699.967041 81.753746 1458.348999 83.159332 1627.955078 86.096954 52701.421875 91.897896 1954.747925 121.100273 1831.656494 132.101959 43294.171875 203.891479 1689.162598 213.914139 1869.365234 END IONS BEGIN IONS TITLE=CCMSLIB00016340896 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2448) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340896 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340896 SCANS=2491 55.921429 906.613708 58.256088 939.414734 60.446861 926.373962 64.30162 1015.46405 65.884003 996.91217 71.325134 1025.704956 76.701469 966.285461 84.471046 1112.292236 86.096466 21722.462891 109.50354 1117.320435 132.101898 14022.366211 139.869659 1173.965698 153.888123 1459.038452 155.513779 1138.380493 376.14209 1176.986084 END IONS BEGIN IONS TITLE=CCMSLIB00016340897 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2448) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340897 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340897 SCANS=2492 55.054977 1843.574341 57.070602 2031.117554 59.060936 1347.434204 59.291004 950.013855 67.054947 1057.316772 69.070076 10545.603516 71.086197 1628.999146 81.070793 4818.53125 83.086395 4051.747559 85.076675 1818.557129 86.089203 7303.72168 86.096512 250602.09375 87.092636 1107.159302 87.094711 1458.751831 87.099739 14993.363281 93.070488 2502.419678 95.086433 6370.637695 97.101959 4175.117676 107.086182 1542.848999 109.10247 4392.917969 110.072624 1364.859497 111.117653 2185.308594 112.087639 1130.166382 116.295204 954.395447 118.968513 2332.05542 121.102501 5949.369629 125.320709 1042.40332 132.102127 162007.75 132.997086 1395.982788 133.105667 9951.59375 134.098892 1102.216919 134.939835 1033.715576 135.118134 2506.098145 140.119064 1270.967896 147.013824 1217.990234 174.99324 1912.776855 175.008896 5536.501465 176.987976 5820.35498 177.008682 1414.926636 179.003128 5193.863281 183.0495 1595.18811 189.008713 1588.442261 189.094604 1084.924194 191.003616 5305.209473 193.019012 1228.858887 272.131287 5143.041016 315.16626 1346.42395 332.184906 2345.405518 333.178406 6998.195312 337.186981 6149.249023 350.342194 8790.555664 351.191956 5153.51123 351.348633 1273.77356 352.189392 1344.692139 396.355499 1448.503052 397.357727 1817.267944 424.792938 1337.384277 END IONS BEGIN IONS TITLE=CCMSLIB00016340898 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2449) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340898 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340898 SCANS=2493 52.545414 888.927917 61.243008 1038.672729 63.195427 1136.601074 77.595116 1202.452393 77.727264 1054.144409 86.096504 12214.133789 87.124397 1183.47876 112.288376 1195.506592 132.101913 8321.172852 170.10051 1265.932617 207.695297 1261.271851 258.835358 1200.403931 309.600677 1286.364136 377.554016 1491.877319 END IONS BEGIN IONS TITLE=CCMSLIB00016340899 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.245) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340899 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340899 SCANS=2494 59.797512 1217.866333 66.384399 1418.580933 67.05452 1881.522583 69.070213 3657.555176 81.070023 1697.08606 86.096489 63030.871094 93.070015 1849.799316 95.085281 2792.014404 116.853493 1352.363525 128.025772 1726.497437 132.101852 41477.859375 181.673492 1394.525757 210.921646 1680.982178 253.194824 2884.999512 303.511719 1453.033813 396.330353 1927.028442 END IONS BEGIN IONS TITLE=CCMSLIB00016340900 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.245) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340900 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340900 SCANS=2495 51.590504 18476.496094 52.984837 17048.494141 55.054703 262778.71875 56.050102 18838.271484 57.057625 20569.117188 57.070374 174972.015625 57.527477 17550.134766 60.522598 32183.267578 60.525246 35316.574219 67.054596 427392.65625 68.439995 16790.302734 69.070175 1368776.625 71.085815 45316.644531 75.87291 19502.800781 79.054382 152064.171875 81.069984 616238.375 83.085602 689398.75 85.064651 38410.933594 85.101509 32793.910156 86.096474 38424484.0 87.094223 31591.460938 87.099739 741318.25 93.069923 238238.5625 95.085533 723691.0625 97.064949 53502.527344 97.101173 401954.53125 107.085281 202131.1875 109.101166 309434.125 111.080742 44157.402344 111.11705 167931.671875 121.100998 612525.8125 123.116837 133067.4375 125.096107 27014.070312 132.101883 25102622.0 133.105408 620129.25 135.116821 479451.21875 137.132187 49554.730469 139.111511 24513.482422 149.132904 179173.453125 151.148743 29117.152344 163.148193 48602.160156 163.554718 21263.736328 165.163193 36521.78125 227.922531 50356.789062 247.24147 124673.796875 257.640656 36704.9375 265.252655 269364.9375 350.341644 802032.125 351.345581 52510.003906 378.33728 46864.707031 396.348022 589329.4375 397.346893 33925.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016340901 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.245) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340901 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340901 SCANS=2496 53.002571 2812.953613 53.039127 2303.071777 53.617081 1719.907227 53.702152 1892.016235 54.58625 1900.0802 55.054573 46014.988281 56.049885 7470.029297 57.03381 4737.188965 57.070297 24226.980469 58.065498 1990.220215 59.049309 1968.802246 67.05439 57206.09375 69.069992 105239.445312 70.065125 14550.788086 70.890587 3332.922119 71.085594 7452.464355 72.080811 16379.651367 74.060036 10214.009766 79.054176 20393.158203 81.069893 55586.273438 82.073334 8416.794922 83.085495 38863.0625 84.044418 3406.718262 84.080719 4609.532227 84.089249 2668.895264 85.028412 13648.616211 85.10128 3111.225098 86.096413 1411896.375 87.099945 2595.935059 91.054375 12222.188477 93.069862 30470.423828 95.049103 1869.077637 95.085564 59329.21875 96.088814 3078.090088 97.064812 2112.011963 97.101181 22143.015625 98.104416 2686.280029 104.36422 2009.398071 105.069893 8943.615234 107.085579 18720.818359 109.101097 23228.357422 110.104652 2771.277344 111.116722 7755.728027 111.378899 1909.348022 112.999786 88520.171875 114.003387 4446.478516 119.085487 7215.689941 120.081108 14483.758789 120.088387 2304.338135 121.101112 23535.923828 121.932602 1896.14624 123.116867 7088.570801 124.120239 2177.501709 125.096283 1713.667847 131.58255 1811.901611 132.101913 812617.75 135.116974 15115.77832 136.075714 8912.710938 140.070099 2442.437744 145.101624 3916.759033 146.104858 2623.344971 147.116379 2676.754395 149.132889 3328.528809 157.100281 2041.690308 159.117157 2885.167969 160.120392 2082.689941 169.026016 58674.082031 170.029907 17807.675781 173.130768 3103.734863 182.080612 2321.567627 187.108734 3060.635254 187.144852 3411.219238 210.13382 2144.685547 215.139282 2612.286377 247.241257 4069.04126 263.082397 2125.228271 265.252075 12105.657227 350.342194 46280.527344 356.514282 2036.753784 360.268951 2491.576416 378.282349 12864.145508 378.335663 9068.106445 384.112091 1960.258057 396.297119 10149.017578 396.34436 55762.378906 396.416107 1924.022095 END IONS BEGIN IONS TITLE=CCMSLIB00016340902 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2451) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340902 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340902 SCANS=2497 52.989792 829.406189 54.99279 970.522583 80.948219 1524.958252 86.096367 20273.636719 93.286469 1016.373535 94.223671 1122.475952 132.101776 12765.331055 133.144409 1285.8302 137.620804 1032.667603 260.650299 1136.129395 397.366608 1298.949097 END IONS BEGIN IONS TITLE=CCMSLIB00016340903 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2451) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340903 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340903 SCANS=2498 52.202049 953.884949 55.05463 2998.406494 57.070332 2632.790283 58.193104 952.842773 58.503139 1034.605591 67.054527 2106.862305 68.724777 1050.664429 69.07019 11507.438477 71.085846 2352.482422 73.028755 1707.390259 79.054085 1345.942383 80.948021 1938.048218 81.069954 6563.64209 81.07431 1113.79187 82.945007 1396.07019 83.085632 7585.81543 85.565117 1064.302856 86.096504 224039.90625 87.044098 1278.273804 87.09967 2368.578613 89.059662 1690.426636 93.069633 1146.209106 95.085625 9727.208984 97.100983 2482.818115 100.075684 18054.058594 100.111946 2254.565186 105.069847 1222.522705 106.752693 1131.944092 107.085548 2620.520996 109.101028 7666.932617 111.116302 1778.117676 115.075752 1608.220215 115.788124 1066.175781 115.82589 1107.436768 121.101166 2730.801514 123.117317 1887.253296 132.101913 142511.09375 133.101654 1172.078735 135.11644 5138.945312 143.105789 1450.170166 145.101044 1516.67981 159.116943 1835.258789 184.889877 1684.715698 278.247162 2544.977295 346.018738 1379.381104 350.341705 2557.256592 375.687134 1337.574463 378.336395 13109.207031 396.347229 68204.085938 397.350739 6914.709473 END IONS BEGIN IONS TITLE=CCMSLIB00016340904 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2451) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340904 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340904 SCANS=2499 50.672253 903.344421 59.846401 1048.819458 62.904556 1074.881958 69.070137 1319.159058 83.085762 1505.76355 86.096504 78214.601562 87.09977 1260.575195 90.97686 1243.729248 129.98764 2872.378418 132.101944 58411.46875 157.541977 1247.766113 173.233994 1087.623535 398.292725 1397.808716 END IONS BEGIN IONS TITLE=CCMSLIB00016340905 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2451) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340905 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340905 SCANS=2500 79.054443 5354.297852 79.176643 1153.593994 81.069939 13816.193359 83.085632 10705.178711 86.096519 719639.9375 93.069946 5173.225098 95.085701 18823.621094 97.10128 12777.900391 100.075783 2674.292969 105.069923 5911.855957 107.085419 7348.788086 109.101212 9091.050781 111.080544 1439.353271 111.116806 2408.436768 121.101173 16307.405273 123.116684 2409.005859 132.101913 619330.0625 135.116562 6366.427246 139.030502 12758.878906 141.027878 13707.352539 143.025986 2789.791748 145.022827 2642.019531 149.132645 4763.158203 185.053848 1606.444824 192.102478 1876.959473 227.910568 1595.856689 247.243149 5906.950684 265.252502 7721.630371 269.02951 1601.97644 340.23877 2084.403564 350.34201 20879.035156 354.087555 1929.796631 378.336792 2588.609375 396.130859 57214.917969 396.297089 2389.53418 396.346893 25123.173828 END IONS BEGIN IONS TITLE=CCMSLIB00016340906 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2451) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340906 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340906 SCANS=2501 51.145023 892.720276 52.349625 892.0 57.070343 2464.58252 64.991035 1016.03125 67.054749 1833.710693 67.102531 970.641052 69.070145 7692.932129 71.049629 1200.908691 71.08564 1466.739014 72.08091 1417.14856 77.435081 1030.127197 81.069908 4249.62207 86.096466 93652.5 87.099739 1327.440063 89.059769 5661.337891 95.085464 6451.786621 97.101265 1494.1521 107.085503 1581.180664 109.100906 2320.666748 115.075134 2694.348633 121.101509 2747.978027 123.116783 1663.9375 132.101898 59832.382812 135.116867 4482.501465 147.116714 1880.757202 149.133072 1514.460205 159.116974 1537.082275 161.132736 1689.921143 188.731293 1258.991577 215.179306 1732.725952 216.199966 1330.711304 228.203705 1607.942627 233.147675 1247.621338 239.14978 1330.632202 253.195053 1865.529053 254.19873 1245.913452 269.442688 1328.132568 308.293671 2010.805908 350.343109 2118.324219 395.213013 2197.157715 396.35376 6197.400879 END IONS BEGIN IONS TITLE=CCMSLIB00016340907 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2452) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340907 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340907 SCANS=2502 65.794571 1586.80603 69.070671 1798.196289 82.813637 1863.813477 86.096931 34265.851562 95.085709 3471.432861 132.101837 25742.595703 153.264297 1641.589966 159.401169 1715.542847 169.210342 1713.354248 277.968842 1797.968506 356.788818 2044.663818 END IONS BEGIN IONS TITLE=CCMSLIB00016340908 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2452) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340908 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340908 SCANS=2503 53.460712 949.570312 60.228447 919.03833 86.091286 2659.891846 86.096519 65123.84375 91.661484 1246.512573 107.291855 1195.278442 132.101898 41997.3125 179.093781 1232.395264 287.489105 1003.716187 289.935547 1444.660767 313.951324 1182.366577 331.681519 1324.640259 END IONS BEGIN IONS TITLE=CCMSLIB00016340909 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2452) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340909 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340909 SCANS=2504 55.055046 4797.884766 55.895454 1971.134521 57.07056 3793.502441 63.42807 1808.140503 66.251465 2113.680664 67.054924 9352.713867 68.618858 1881.606323 69.070618 18837.419922 71.086403 2398.609131 81.070557 10596.272461 83.086136 7270.106934 86.097038 535530.0 92.634476 2048.696533 93.070404 5074.271484 95.086273 10439.912109 95.922699 2124.486572 97.10186 10717.805664 107.086121 4551.283203 109.101501 4745.107422 121.101448 12627.735352 132.102097 417571.78125 135.117035 9680.958984 149.133102 2411.830078 163.148727 2545.231201 168.204178 2217.704834 170.139557 2020.841675 173.01033 3926.463379 185.010986 3313.943115 187.026672 3260.211182 189.006409 3815.066162 215.057388 10784.110352 247.242126 3171.593018 265.25354 3701.887695 271.083527 6244.032715 287.203644 2600.935547 333.151093 4020.623047 335.167297 13867.607422 337.183167 45121.425781 350.341522 12743.669922 355.192291 18359.126953 373.189026 9652.231445 396.259216 78604.476562 396.340851 16026.314453 END IONS BEGIN IONS TITLE=CCMSLIB00016340910 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2453) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340910 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340910 SCANS=2505 50.936577 1017.354736 52.668625 729.276733 52.999653 828.241577 57.070366 5115.973145 67.054718 1502.375854 69.070168 9963.206055 71.085678 1838.621338 81.069984 5113.669922 83.085258 2022.268311 85.101532 1475.253906 85.409279 1055.475952 86.096481 228877.296875 87.099716 11405.657227 89.059868 1559.523193 95.085457 6570.571289 97.101189 2446.344238 109.101288 4141.702148 116.052864 1627.577637 121.100983 3969.842529 123.116737 1497.366089 129.269806 1040.460327 132.101852 157703.140625 133.105652 10011.016602 135.116058 3696.022461 141.128815 1393.070801 141.138626 3835.903564 142.122467 13941.863281 159.148911 4398.16748 185.011429 1082.344604 247.242401 1173.076538 258.553955 1215.925781 274.473969 982.718201 281.294495 4546.27832 282.278107 13693.3125 300.474457 1067.348755 313.16864 1294.130737 331.176758 1960.928345 350.342377 6429.458496 351.275696 1290.396851 351.342682 1308.180786 356.546295 1219.6875 378.464294 1190.584351 396.349487 2437.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016340911 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2453) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340911 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340911 SCANS=2506 53.747166 949.522278 55.054729 11707.082031 56.978584 1448.571655 57.070332 10620.830078 57.814236 1055.786743 58.68412 1100.756958 60.522751 1369.225342 60.525452 2477.239746 67.054527 21765.949219 69.070206 65226.402344 70.065208 1303.5354 70.073524 1919.75293 71.085823 5392.827637 72.081139 1941.567871 74.096771 2012.878906 79.054474 6769.665527 81.070007 35130.625 82.073479 1767.526489 83.085701 35442.46875 84.089111 1564.552124 85.028679 2625.650391 85.065109 1783.403809 85.101402 3182.296631 86.096519 1789467.875 87.09404 6582.077148 87.099739 110009.804688 93.069824 12766.867188 95.085602 42670.351562 96.089142 2808.205811 97.064873 13168.78125 97.101204 23310.748047 99.080032 1360.062134 105.070114 1593.943604 107.08548 15709.820312 109.064972 7851.758301 109.101395 24407.912109 110.104439 2003.79248 111.080872 1983.533691 111.11721 9488.22168 113.095238 1736.478271 121.101341 28414.529297 123.117058 7394.665039 125.096191 2985.366455 132.102173 1231539.5 133.105743 84958.554688 134.106659 5466.086914 135.080093 1602.03833 135.116974 22891.615234 136.121002 1926.564087 137.132507 1715.204224 145.102203 1361.362183 147.117203 2090.075684 149.133087 11398.119141 151.148544 1666.397217 156.092987 1415.089844 159.116959 1567.165283 163.148422 5591.144531 165.16394 2575.688965 169.122452 1254.295654 173.133163 1345.338745 175.006866 1750.052979 176.98558 1954.952759 188.642044 1545.27417 191.00148 3376.171875 212.28981 1415.391724 219.422852 1276.618896 227.142029 1665.013794 227.922684 2978.169922 247.242294 9074.383789 265.251831 13513.277344 272.12674 3144.16626 333.173828 3051.070557 350.341736 45654.675781 351.185608 1935.442627 351.344727 13209.421875 363.325043 2754.560791 379.298584 2911.907715 396.29245 2888.032715 396.346985 33600.105469 397.307465 10012.884766 397.354523 13751.195312 398.314178 1635.345093 END IONS BEGIN IONS TITLE=CCMSLIB00016340912 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2453) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340912 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340912 SCANS=2507 50.357101 916.152466 57.124271 1002.305115 60.416904 984.193787 68.132034 1176.614258 81.219452 1083.754028 86.096489 16360.845703 132.101379 8609.283203 138.133072 1117.730591 213.001694 1176.761475 232.196747 1488.083008 237.953049 1381.478516 254.864655 1217.910034 293.591339 1224.548828 400.355072 1245.563721 END IONS BEGIN IONS TITLE=CCMSLIB00016340913 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2453) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340913 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340913 SCANS=2508 54.218525 1070.928955 55.055157 2416.011963 57.070641 2236.022217 67.055 3392.315918 69.070541 8350.220703 76.435562 1223.865479 81.070541 6114.387207 83.08625 5514.119629 86.097015 283140.125 93.070374 3986.47998 95.086105 5708.648438 96.783508 1180.851685 97.101761 3943.727539 103.057724 1373.625 107.086121 1830.832642 109.10154 4403.158691 121.101555 5345.495605 123.117485 1613.852417 132.102066 190192.421875 135.117096 5103.949219 142.319672 1247.384766 145.159912 1325.33313 149.132446 2291.209717 158.365921 1406.146484 217.096451 1426.11084 265.252228 3122.672363 303.773926 1228.50769 332.178314 2081.074219 350.187592 1442.710449 350.341888 6978.20459 396.347412 9805.686523 END IONS BEGIN IONS TITLE=CCMSLIB00016340914 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2453) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340914 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340914 SCANS=2509 51.359943 957.351807 51.631535 946.228027 55.054722 1941.857788 60.893074 794.005615 61.790218 939.556946 67.054634 1240.043701 69.07016 4336.666504 75.415543 858.030212 75.635582 948.830811 77.060577 1074.455322 77.288078 920.100342 81.070068 3425.33667 83.085655 2987.634033 86.096512 69288.765625 87.099869 4115.764648 87.350082 1085.610474 89.059456 1586.43689 91.889099 1200.967773 95.085518 4148.573242 104.799934 1047.914307 107.085526 1452.847778 107.287064 1027.976929 109.101402 4281.442383 111.080864 1423.741333 132.097198 2032.265381 132.102219 50649.65625 133.105545 3346.206787 137.057999 1010.651855 147.336105 1135.32605 152.346283 1114.389282 179.754578 1245.87793 188.398773 999.707703 200.292816 1107.364624 282.836212 1210.266968 352.268585 1103.42749 359.686157 1226.056396 380.316528 5304.722656 397.310516 4812.602051 397.347229 1267.88623 398.313812 1787.355591 END IONS BEGIN IONS TITLE=CCMSLIB00016340915 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2453) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340915 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340915 SCANS=2510 50.068356 805.009766 50.940224 592.878479 52.479176 701.191467 54.982063 713.610168 55.05476 7551.224609 56.050045 1403.471436 57.033981 5343.914551 57.07037 9638.564453 60.044807 5853.220703 61.076515 1184.719727 64.365761 691.236084 67.054596 11422.265625 68.057816 1049.69751 68.378036 781.008118 69.070251 24872.28125 70.065468 4389.524414 70.073524 1159.544922 71.085823 10648.967773 72.044746 1506.108154 72.081093 8193.959961 77.344574 852.345093 79.054451 3489.852783 80.04953 765.828674 80.926544 818.392517 81.070068 20227.414062 82.065277 993.87854 82.073395 925.354919 82.431335 915.606018 83.085701 15585.449219 84.044495 898.904236 84.089226 874.658081 85.028656 1959.080933 85.101425 4597.006836 86.096573 480427.5 87.093605 1290.037476 87.099945 24117.054688 90.055229 1078.301147 91.05426 1039.65625 93.070015 5542.596191 94.065262 869.636963 95.085663 26008.671875 96.080772 932.329163 96.089111 1283.192871 97.065117 3076.516357 97.101326 11401.374023 99.080627 1793.553955 100.075844 7159.118652 101.05986 1041.828491 103.039215 11708.609375 105.070335 1401.770752 106.065475 1092.43103 107.085709 5693.859863 108.089348 1147.529053 109.101494 13995.237305 110.104813 917.785583 111.08065 1157.856079 111.11718 1850.970337 112.076057 1297.133545 112.112488 938.374756 113.071083 3426.601807 113.09655 1052.389893 113.219154 873.273193 114.055283 8978.358398 114.091583 2015.750977 115.075638 1597.492432 116.858253 847.103088 118.086548 6629.278809 119.085876 1155.260132 121.101494 10846.862305 123.080925 1005.122192 123.117203 5846.780273 125.132729 754.138733 125.185059 820.462524 129.055023 2072.384521 131.08194 8258.494141 131.086166 1173.094971 132.102386 303322.4375 133.101364 2005.510376 133.105728 16260.417969 135.117126 9214.489258 137.133072 1294.494263 139.112457 1296.027222 140.107269 3101.116211 140.143967 1603.648682 141.110779 909.787231 141.13913 64990.773438 142.123077 208475.96875 143.12619 7482.513184 147.117386 1417.641235 149.132675 4271.456055 159.149368 76815.554688 160.152756 1660.330322 164.1436 2043.428711 168.17482 6273.358887 189.19278 967.822266 225.127762 1094.093994 247.241531 1131.735352 248.245163 1000.470764 249.962723 877.166321 256.191742 3795.71582 278.284271 11304.882812 281.282227 901.587219 281.295288 54372.289062 282.279358 163715.515625 282.296661 5377.621094 283.282715 16409.232422 299.306 39773.699219 300.269135 1653.601807 300.309418 5201.765137 305.25885 1941.150391 306.262421 3103.290527 306.279724 5998.551758 310.310638 1997.508911 323.27066 3987.185059 324.272675 9222.994141 324.326355 1061.851685 348.273865 3168.492432 350.341858 7703.375977 356.352386 1817.988647 363.326355 3952.804688 366.283844 4851.752441 378.340118 1396.498657 379.315033 4982.823242 379.368073 3456.869141 380.316742 1519.25769 395.365662 1115.846558 396.319977 1320.255005 396.346313 3291.946533 396.385681 1230.606445 397.27243 1135.417847 397.328278 5207.469727 397.352325 1761.445801 397.379089 23607.888672 398.341888 8792.816406 398.378937 1709.899902 398.40213 8579.952148 END IONS BEGIN IONS TITLE=CCMSLIB00016340916 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2453) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340916 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340916 SCANS=2511 57.109921 899.407715 62.234081 1009.361694 65.503365 1070.402344 69.07019 1204.902954 69.661491 1103.223511 86.096535 45920.367188 95.085449 1766.987671 109.101517 1238.32312 132.102036 32328.527344 174.519196 1145.4021 276.101837 1216.543945 331.178528 1918.248291 332.179657 1304.927979 END IONS BEGIN IONS TITLE=CCMSLIB00016340917 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2453) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340917 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340917 SCANS=2512 79.054649 6277.754395 79.40863 1263.035034 80.947922 2381.64917 81.070068 22865.369141 83.08567 19809.976562 85.101295 1569.132568 86.09655 1069521.75 88.111801 1596.178345 91.054131 13360.984375 93.069901 7822.753906 95.04895 1346.611084 95.085533 24916.675781 97.10128 13744.674805 100.075691 3294.634277 103.054245 9601.853516 105.069672 2203.008301 105.595734 1145.245728 107.049614 1263.184326 107.085457 8885.665039 109.101326 11788.151367 109.107742 1448.998535 111.026268 1310.123291 111.08036 1939.401611 111.116798 3258.163086 115.075516 2154.861084 116.062096 3101.338623 118.723228 1381.827759 119.085594 8553.494141 121.065208 2961.649414 121.10141 15910.634766 123.116646 6628.317871 125.015175 1400.409058 129.069901 1620.039551 131.085831 14674.109375 132.101959 898192.8125 135.11705 11014.211914 139.030884 161352.921875 140.034485 2679.35083 141.027954 158876.03125 143.025772 38839.351562 145.022919 36542.511719 149.132751 7254.093262 151.14801 1837.637085 155.025833 6063.442871 157.022934 8638.574219 165.164185 1848.570801 167.063248 1907.502197 169.059631 2133.470215 179.106476 2286.851074 183.057373 15230.632812 185.053894 13777.983398 185.071136 1964.035522 186.031082 5696.24707 188.028885 3156.648193 192.101913 24080.720703 195.099243 2412.520752 212.083298 5752.457031 214.080917 3364.713135 232.065079 1727.611084 247.241257 5021.806641 265.252838 12932.448242 269.030975 21929.308594 284.177765 1710.867065 302.156555 2172.679932 311.077515 2361.278809 328.230988 22403.46875 340.241394 7180.94873 345.050995 1518.35791 350.302948 2083.822266 350.342072 35432.335938 354.084564 21103.490234 378.335938 8133.717285 396.131073 570914.125 396.346649 41438.792969 END IONS BEGIN IONS TITLE=CCMSLIB00016340918 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2454) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340918 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340918 SCANS=2513 74.253716 0.0 74.254318 0.0 74.254929 0.0 79.049156 0.0 79.04982 0.0 79.050484 0.0 79.054489 7807.222168 79.058495 0.0 79.059158 0.0 79.059822 0.0 81.064186 0.0 81.06488 0.0 81.065575 0.0 81.070419 35817.222656 81.075287 0.0 81.075974 0.0 81.076668 0.0 83.079651 0.0 83.080368 0.0 83.081085 0.0 83.086113 35122.132812 83.090363 0.0 83.091087 0.0 83.091805 0.0 85.05941 0.0 85.060158 0.0 85.060898 0.0 85.065369 5266.521484 85.069084 0.0 85.069832 0.0 85.070572 0.0 85.095886 0.0 85.096634 0.0 85.097374 0.0 85.101845 7151.223145 85.10556 0.0 85.106308 0.0 85.107048 0.0 86.056274 0.0 86.05703 0.0 86.057785 0.0 86.05854 0.0 86.059303 0.0 86.060059 0.0 86.060814 0.0 86.061569 0.0 86.062332 0.0 86.063087 0.0 86.063843 0.0 86.064598 0.0 86.065361 0.0 86.078232 0.0 86.078995 0.0 86.07975 0.0 86.080505 0.0 86.081268 0.0 86.082024 0.0 86.082779 0.0 86.083534 0.0 86.084297 0.0 86.085091 0.0 86.085846 0.0 86.086601 0.0 86.087364 0.0 86.08812 0.0 86.088875 0.0 86.097214 821820.1875 86.105515 0.0 86.10627 0.0 86.107025 0.0 86.107788 0.0 86.108543 0.0 86.109299 0.0 86.110054 0.0 86.110809 0.0 86.111572 0.0 86.112328 0.0 87.088486 0.0 87.089256 0.0 87.090027 0.0 87.09388 4972.463379 87.100006 51920.554688 87.105431 0.0 87.106201 0.0 87.106972 0.0 90.049698 0.0 90.050514 0.0 90.051323 0.0 90.055374 6698.999512 90.059425 0.0 90.060234 0.0 90.061043 0.0 91.048424 0.0 91.049248 0.0 91.050072 0.0 91.054192 3038.607422 91.058388 0.0 91.059212 0.0 91.060036 0.0 93.063225 0.0 93.064079 0.0 93.064926 0.0 93.070038 14450.951172 93.07505 0.0 93.075897 0.0 93.076752 0.0 95.043442 0.0 95.044319 0.0 95.045197 0.0 95.048714 1578.937134 95.053162 0.0 95.054047 0.0 95.054924 0.0 95.077782 0.0 95.078659 0.0 95.079544 0.0 95.085693 42807.546875 95.091789 0.0 95.092674 0.0 95.093552 0.0 96.082832 0.0 96.083725 0.0 96.084618 0.0 96.089088 3135.177246 96.093552 0.0 96.094444 0.0 96.095337 0.0 97.058601 0.0 97.059509 0.0 97.060417 0.0 97.064949 5922.663574 97.070396 0.0 97.071304 0.0 97.072205 0.0 97.093987 0.0 97.094894 0.0 97.095802 0.0 97.101242 20993.427734 97.107582 0.0 97.10849 0.0 97.109398 0.0 98.978622 0.0 98.979553 0.0 98.980492 0.0 98.984222 1798.704956 98.988899 0.0 98.98983 0.0 98.990761 0.0 99.038429 0.0 99.03936 0.0 99.040298 0.0 99.044037 1948.989746 99.048714 0.0 99.049644 0.0 99.050583 0.0 99.074898 0.0 99.075836 0.0 99.076767 0.0 99.080513 2090.939941 99.085182 0.0 99.086121 0.0 99.087051 0.0 100.069176 0.0 100.070122 0.0 100.071075 0.0 100.075821 2986.126953 100.080536 0.0 100.08149 0.0 100.082436 0.0 105.062691 0.0 105.063713 0.0 105.064735 0.0 105.069839 5330.05127 105.075844 0.0 105.076866 0.0 105.077888 0.0 107.076836 0.0 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378.386566 0.0 379.260773 0.0 379.267792 0.0 379.27478 0.0 379.309814 2358.640381 379.345825 0.0 379.352844 0.0 379.359863 0.0 380.258545 0.0 380.265564 0.0 380.272614 0.0 380.314819 13916.145508 380.356049 0.0 380.363098 0.0 380.370117 0.0 381.28653 0.0 381.29361 0.0 381.300659 0.0 381.335999 5262.541504 381.371399 0.0 381.378448 0.0 381.385529 0.0 395.193848 0.0 395.201294 0.0 395.20874 0.0 395.238556 1749.432129 395.290741 1680.22229 395.320557 0.0 395.328003 0.0 395.365295 4952.448242 395.395111 0.0 395.402588 0.0 395.410034 0.0 395.41748 0.0 396.179321 0.0 396.186829 0.0 396.194305 0.0 396.231689 5332.174316 396.264008 0.0 396.301422 25500.267578 396.351196 18442.232422 396.381378 0.0 396.388855 0.0 396.396332 0.0 396.403839 0.0 397.198547 0.0 397.206055 0.0 397.213562 0.0 397.221069 0.0 397.251129 6543.47998 397.306335 21163.130859 397.341248 3207.892578 397.386353 4036.688477 397.408875 0.0 397.416412 0.0 397.42392 0.0 397.431427 0.0 398.191559 0.0 398.199097 0.0 398.206635 0.0 398.244324 5564.45752 398.312195 2648.196777 398.349884 0.0 398.357422 0.0 398.36496 0.0 429.2883 0.0 429.296753 0.0 429.305176 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340919 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2454) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340919 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340919 SCANS=2514 81.069672 139.0 86.097618 3075.0 87.100281 193.0 95.087013 261.0 97.100708 115.0 107.085587 150.0 109.101997 115.0 121.102386 219.0 132.102417 2943.0 133.105194 296.0 135.118301 389.0 139.11409 90.0 149.132248 161.0 184.072815 146.0 247.243057 100.0 265.249634 147.0 394.354187 87.0 396.32962 91.0 397.342957 81.0 398.381836 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340920 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2454) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340920 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340920 SCANS=2515 55.055046 1642.537598 58.745975 1314.44873 61.668549 1075.096069 67.055046 1798.53125 69.070671 7698.067383 81.070374 3861.10498 83.086136 3077.428467 83.217987 1236.38269 86.097031 191635.515625 92.93042 1186.781982 93.790222 1102.638794 95.086098 3907.907715 97.101677 1904.351562 107.086021 2689.105713 109.10186 2386.341064 121.101555 2764.001465 132.102081 139318.171875 135.11702 3701.773193 149.133621 1772.331177 178.513107 1189.663696 234.761414 1469.039673 245.904907 1346.651367 275.580353 1219.874023 320.619965 1336.345215 350.342377 4187.115234 396.347443 5542.980957 END IONS BEGIN IONS TITLE=CCMSLIB00016340921 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2454) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340921 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340921 SCANS=2516 81.070297 46253.125 83.085793 38708.753906 85.065552 3969.547119 85.102043 4139.954102 86.096878 3297239.25 89.059929 4834.916504 93.070419 5681.351562 95.085846 45272.0625 97.10157 38048.332031 107.085564 5464.199707 109.101357 37971.0 111.079994 3561.594238 111.116859 19290.945312 121.101326 51003.890625 123.116806 14021.185547 132.101837 4686571.0 133.085526 3908.2771 135.117065 41539.144531 137.132172 5015.846191 149.132172 21786.875 151.149323 4317.177246 155.048523 3830.050537 163.147095 5227.208984 165.163361 5501.186035 184.65062 3161.170166 198.39415 4672.978027 227.923523 7049.683594 247.242081 35238.046875 265.251892 81079.6875 273.885559 3625.88208 332.178711 17284.333984 350.192352 15872.381836 350.341003 432066.6875 361.202789 5044.437988 368.202271 6347.187988 378.33606 113189.578125 379.301971 3771.678223 396.346497 913971.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016340922 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2454) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340922 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340922 SCANS=2517 55.054783 4754.289551 55.072575 866.995239 56.719784 919.934021 57.070389 1617.197876 58.065392 1056.578979 60.382477 965.826294 60.523781 1491.455322 62.61726 888.696167 67.05471 8034.591309 69.07029 17001.908203 71.086044 1651.624268 81.069931 10771.408203 82.134781 1147.330933 83.085655 11512.103516 85.028603 14290.852539 85.101311 1450.860474 86.096558 548048.3125 86.471359 1083.537476 87.094147 2610.792725 87.099762 30576.005859 93.07 4720.160156 95.085556 12328.47168 97.101227 8010.468262 106.457176 1327.056274 107.085365 2582.600342 109.101357 10126.606445 110.061234 1031.211304 111.117119 2258.816406 118.086792 1261.976562 118.96788 2381.916992 118.97979 1738.424316 119.085838 1058.381592 121.101501 6817.038574 123.117096 4164.384277 132.102219 449893.3125 133.105698 26387.90625 134.107559 1331.309692 135.117401 11520.138672 147.011459 1119.218872 149.133011 4947.558594 160.990448 1690.921265 165.164032 1508.182251 166.286316 1181.84668 173.010635 1122.994141 173.096725 1397.884521 174.991653 1152.491577 175.006302 5924.914062 176.986038 7256.738281 179.001205 4561.783203 183.048828 1441.547852 191.00206 6480.691406 205.016296 1751.502319 265.252258 4778.339355 272.125732 8359.62793 273.128601 1566.789673 302.289825 1404.51123 315.161499 1619.537109 331.174133 1502.749512 332.179901 2234.812256 333.172852 10874.198242 334.177673 1541.187866 337.182343 2504.27002 350.189819 1750.216675 350.341949 18162.425781 351.185028 7451.532227 351.343719 1996.363525 363.325134 1883.613159 369.195007 1966.510498 378.33902 1379.930664 396.305328 1077.956177 396.348389 12457.762695 397.305756 1609.656616 398.326172 5496.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016340923 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2454) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340923 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340923 SCANS=2518 51.061352 533.735535 51.621384 550.718445 55.054665 1389.568848 56.244144 558.806091 57.070328 1229.16394 63.207397 595.596619 65.003128 621.052612 67.05452 3333.447998 69.070076 6574.630859 71.085876 1126.561035 72.252365 596.811462 78.97654 643.270386 81.070015 4623.281738 83.085617 2840.806396 83.391762 614.68573 85.101341 666.851562 85.142677 747.138489 86.096634 142280.234375 87.099869 4677.642578 87.10257 763.274719 88.555847 685.855652 93.070129 1299.250854 95.085785 4418.989746 97.101425 1631.837036 100.075943 1746.803345 104.66362 669.654419 106.803329 660.973999 107.08551 1062.172363 109.101234 3986.360107 110.93676 803.549072 111.080429 775.5802 117.969109 786.167847 121.101387 1249.197266 123.117104 1006.453857 132.102509 100960.570312 133.105209 5101.394531 135.11702 2905.852051 137.132675 712.462952 142.123047 3745.026123 210.62442 721.755737 272.128021 4478.078125 281.295135 845.264038 282.279968 3005.474365 297.157532 793.57666 298.858063 778.909912 321.550171 1026.385498 350.342834 3109.826416 353.127197 757.450684 355.979919 920.90863 366.28302 1346.591309 366.628998 803.451965 396.347992 2823.958496 397.217621 924.142273 END IONS BEGIN IONS TITLE=CCMSLIB00016340924 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2454) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340924 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340924 SCANS=2519 79.054543 14729.423828 81.065651 2565.860596 81.070084 53124.21875 83.085747 42160.015625 85.064819 1933.964722 85.101395 2543.552002 86.096558 2968501.5 88.111984 2350.562744 91.053871 2645.79248 93.069885 20051.736328 95.085602 75536.765625 97.064835 6004.034668 97.101387 34508.082031 100.075897 1963.014282 102.411736 1504.839355 107.085526 18000.990234 109.101234 41753.671875 111.080322 2162.557617 111.116837 10391.658203 113.095535 1740.026001 121.101051 46219.933594 123.116753 14275.257812 132.101944 2174567.75 135.116837 38938.347656 137.132477 3447.564941 139.030563 6080.594238 141.028 6166.491211 149.132889 19510.251953 151.149002 5717.623535 153.127502 1775.604492 158.994324 1479.939697 163.148224 7142.366211 165.163452 3549.981201 179.106781 2471.692383 191.178604 1525.217041 227.922043 6457.621582 228.115143 2628.955322 247.241943 14571.807617 265.252441 25702.210938 284.176727 9800.129883 328.230682 3171.91748 340.240417 20160.304688 350.341888 76503.140625 369.02356 1897.107178 378.3367 8076.037598 396.130432 20502.107422 396.347168 60804.894531 END IONS BEGIN IONS TITLE=CCMSLIB00016340925 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2455) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340925 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340925 SCANS=2520 53.002827 1077.875854 53.945248 853.078247 54.864185 767.082642 55.054726 27986.259766 55.747959 791.752747 56.049965 5653.259277 56.058147 1282.716675 56.979 1219.740356 57.033962 9231.137695 57.070366 23319.494141 57.094925 632.545471 58.029175 2196.999512 58.065605 2074.022461 60.044849 12457.182617 60.523525 1403.078369 60.524769 1677.645752 61.570229 920.81073 65.715675 829.698853 67.054611 41298.074219 68.253998 955.692017 69.070213 91826.554688 70.065445 15368.467773 70.07357 5414.947754 71.049522 4659.023926 71.085815 13505.59668 72.044731 2433.094971 72.081085 50279.933594 73.065231 1214.970093 73.08448 1403.53894 74.096649 1110.045654 75.044434 1273.505493 79.054443 11765.852539 80.049797 1855.066406 81.070084 57305.976562 82.065323 5233.195312 82.073448 6757.624512 83.049316 1710.685669 83.085716 48384.28125 84.044563 6397.319824 84.089142 3836.389893 85.028572 3522.356689 85.064926 4083.456055 85.10141 6706.319336 86.096573 1906630.125 87.09362 4871.449707 87.099892 103949.125 88.039398 884.03241 89.059624 1693.452148 90.055023 6197.495117 91.054321 3857.366211 91.206795 954.748718 93.070015 22458.296875 94.065277 1799.331177 94.073608 1613.630737 95.049278 1415.006714 95.085625 71112.609375 96.044632 1362.126099 96.080772 1422.549072 96.089081 8319.822266 97.064972 5918.461914 97.076103 1146.822632 97.101341 34663.46875 98.060173 2006.546021 98.104515 1990.055176 99.080551 5728.59668 100.076256 1108.412109 103.039139 16833.349609 105.070084 7334.34375 106.065254 2081.633789 107.085648 19498.273438 108.08094 2027.51709 108.089005 2287.454834 109.06517 1235.475586 109.10144 40418.898438 110.060287 5987.250488 110.104607 1916.036377 111.080719 5815.21875 111.116959 13649.647461 112.999992 1296.597534 113.071213 2233.486572 113.09626 2000.966919 114.055382 5936.798828 114.091232 1215.259033 117.069954 1700.85791 118.086525 52349.371094 119.085777 7040.287109 119.08979 1313.456909 119.70475 1142.150146 120.081108 952.569336 121.101517 36774.371094 122.104919 4844.462891 123.080772 2075.868164 123.11721 14432.654297 125.096565 4029.934326 125.133041 1832.66687 129.055115 1641.664307 131.081909 6549.032715 131.085907 2585.033203 132.102356 1290720.5 132.143005 1712.924561 132.22319 986.23407 133.100998 4713.108887 133.105667 82237.296875 134.096802 1475.80188 134.104965 1943.264893 135.117233 29742.636719 135.628433 950.325623 136.112076 1075.998291 136.120758 4149.223145 137.096497 5254.433594 137.133118 4618.90625 138.100296 1116.74292 138.128006 1196.937622 138.136429 1264.946655 139.11232 3912.132812 140.143951 2052.335693 141.139145 14649.944336 142.123001 48323.628906 142.142731 1156.679199 143.086227 1317.426636 143.126434 1260.86377 145.101776 3986.9375 147.117126 5263.375 148.120758 1175.781616 149.132706 12201.536133 150.136292 1463.840698 151.111847 1140.460693 151.148483 5722.604492 153.146973 1032.07312 159.117325 4227.340332 159.149338 15378.760742 161.096039 1226.683228 161.132584 2474.791748 162.128036 1377.405762 162.136276 1094.196899 163.11203 1571.085205 163.131165 1655.55835 163.148315 5732.09668 164.115341 1023.191528 164.143814 2051.887939 164.151657 1872.552124 165.164139 1839.842896 168.174927 18489.617188 169.101074 1312.821411 169.178345 7960.833984 171.116898 1425.436523 173.096375 7788.388184 178.160004 1156.170898 179.143616 1038.768433 179.180038 1782.62854 180.138809 6280.358398 183.116928 1632.017456 187.112305 7441.876953 193.195511 1263.419189 195.117462 1360.658691 195.186691 1833.449829 196.18959 2037.548218 198.149704 18181.314453 198.243668 1100.859375 199.1129 4332.121094 199.153259 13987.466797 207.149475 1847.745483 208.152893 2019.978394 211.112503 2207.188721 213.12854 1142.693848 218.12767 989.015137 225.127426 4235.413574 226.180588 3787.538086 227.143448 1235.287598 227.182983 1263.477783 227.92186 4985.946777 234.148972 1366.829224 243.209763 1173.845947 245.226746 1166.139771 246.229782 1633.793579 247.24263 8395.682617 248.246567 1260.869751 256.191223 1279.584106 257.642883 2050.464355 261.240875 1548.505249 263.23587 1439.855103 263.256744 1991.999634 264.240845 1791.70105 265.252991 10248.911133 266.256531 3521.316162 277.264008 1349.376709 278.247681 1417.691895 278.26889 1944.352295 278.284271 17636.052734 281.295227 14306.890625 282.279388 36375.949219 282.294678 1177.33252 283.282562 2248.644287 288.233429 1620.031128 288.252411 1786.976196 289.236877 7264.270508 290.248199 1964.928345 299.306213 9606.824219 301.062286 1035.584106 305.258026 17154.076172 306.245422 2602.974609 306.262787 46982.835938 306.279114 4365.63916 306.439911 1059.470825 307.247589 2274.095947 307.266022 5751.622559 310.274994 1966.057129 315.250671 1126.012573 322.274841 4418.050781 323.268738 31877.816406 324.27301 73805.359375 325.276245 9806.121094 332.259155 1505.043579 333.261841 5946.949219 334.265747 1957.244995 335.270813 1234.905884 338.269562 4988.316895 340.283905 4256.510742 341.288666 10102.760742 347.269745 6828.492188 348.27301 19485.796875 350.288605 2066.425781 350.341858 47118.410156 351.272491 7205.532227 351.345215 12135.96875 352.249512 1574.781372 353.28006 1564.967163 354.283112 8102.915039 360.273438 6327.336914 365.279755 8803.229492 366.283417 45141.140625 367.286316 5662.16748 378.336884 4044.676758 379.2995 5013.018066 396.293823 6719.550293 396.347626 26767.259766 397.271515 1339.795898 397.309601 7231.557617 397.35025 6904.11377 397.379211 4554.71582 398.254028 4010.415283 398.329407 2996.629883 398.351227 1387.100342 END IONS BEGIN IONS TITLE=CCMSLIB00016340926 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C21:1 (delta mass:306.2924) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22(2)24(27)28/h20-22H,3-19H2,1-2H3,(H,25,26)(H,27,28)/t22-/m0/s1 INCHIAUX=ASHJBARLYMUJMY-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340926 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340926 SCANS=2521 51.788101 2023.073608 52.552147 2296.636719 53.337509 2056.938965 53.526752 2312.643066 55.054626 10141.28125 57.070297 8161.444824 65.075546 2238.320557 67.054535 10799.737305 69.045319 2169.49707 69.070221 18228.435547 70.734802 2239.201172 71.079605 2087.204834 71.0858 4026.845215 79.054741 2318.589111 81.070129 18362.96875 83.085854 19741.769531 85.101349 4599.239746 88.159637 2767.308838 90.055153 824329.9375 91.05307 4418.345703 91.058449 27266.9375 91.65139 2735.247314 93.070282 5899.930664 95.015984 2816.108887 95.085777 20282.683594 97.101028 10217.536133 107.085449 5597.562012 109.101395 13109.785156 111.116554 5415.016113 119.085526 14098.342773 120.636154 2152.457764 121.10112 11606.833984 123.0802 2573.997559 123.116737 3226.947021 132.101837 375089.75 133.105255 30031.865234 135.116867 10921.138672 147.116913 2831.193115 149.132309 3986.601562 174.090958 9764.09082 186.091629 3406.755615 208.968307 2879.781494 212.094147 4076.755859 227.117783 26290.761719 236.124832 3287.410645 265.252075 7038.850098 279.14917 7532.96875 281.163757 20094.716797 308.292755 4366.035645 336.289581 54916.210938 337.292633 15314.367188 353.949127 2875.310791 354.299835 70869.867188 355.30307 22667.947266 379.30365 3002.602539 380.172028 8532.505859 381.181 21343.730469 382.185272 8865.849609 395.148224 5224.45752 395.197083 89738.289062 395.273621 5271.060059 396.199951 30258.644531 396.347046 85079.867188 397.212158 229297.90625 397.327484 17406.560547 397.350647 17756.523438 398.214691 41733.488281 398.430511 5025.119141 END IONS BEGIN IONS TITLE=CCMSLIB00016340927 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2455) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340927 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340927 SCANS=2522 81.070099 8248.675781 83.085556 8477.53125 84.789177 1547.529907 86.096527 246357.546875 89.729546 1519.7146 91.402122 1442.851562 93.069801 1629.625122 95.085541 11366.702148 97.101074 2472.200684 100.075699 436217.34375 109.101349 2364.298584 114.09127 8479.111328 115.075378 86294.46875 120.602692 1690.746216 121.100945 3438.167236 121.270302 1625.064575 132.101868 265032.53125 156.287872 1691.131958 166.933945 1629.621338 171.136826 1703.144043 180.835617 1990.451172 185.671295 1892.266357 262.569702 1921.447388 265.253204 2254.409668 268.01947 1601.241577 350.341125 9123.419922 358.650513 1750.661255 396.298767 3192.175293 396.347565 33265.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016340928 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2455) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340928 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340928 SCANS=2523 52.645683 3168.92627 52.736774 2850.222656 53.547577 2979.589355 55.054569 28885.376953 57.070202 18131.351562 65.020653 3720.785156 67.05442 36058.519531 68.049683 4003.817871 68.057617 5454.037109 68.345566 13407.769531 68.714226 2997.612305 69.070045 43320.183594 71.085609 14371.671875 79.054314 13807.765625 81.069946 53059.960938 82.073112 6157.57666 83.085548 35909.132812 85.100952 4983.910645 86.096519 913033.4375 87.487564 3149.837891 88.475998 3597.506836 93.070244 25078.580078 94.073067 4347.016113 95.085716 62728.175781 96.08905 9257.610352 97.06501 5287.083496 97.101326 19953.023438 99.080681 3927.854736 105.070244 4768.157715 107.08535 15791.710938 109.10125 31955.177734 110.104385 7453.147461 111.080391 7144.964844 111.116745 7909.989258 119.085648 6333.893555 121.101334 20203.197266 123.116791 10361.698242 132.10199 597440.125 133.101501 4864.711426 135.117157 15780.072266 137.132477 6129.620117 149.13237 5063.555176 247.242676 4631.819824 265.251984 6757.473633 267.233582 4829.416016 333.242096 3742.010986 337.307373 4121.850586 346.28183 10779.777344 350.344299 5578.837402 355.618042 3512.95166 364.292603 7834.056641 365.303894 5425.016602 378.346924 15690.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016340929 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2455) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340929 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340929 SCANS=2524 54.391979 1163.384399 55.055092 3769.769531 57.070629 1943.067871 60.524326 1968.266479 67.054909 8025.463379 69.070641 17803.783203 71.086433 1706.097534 71.236015 1038.319214 75.03418 1373.381592 79.054817 3326.642822 81.070518 7928.438477 83.086212 10648.47168 85.101837 1561.529053 86.097031 504518.09375 93.070366 3651.395508 95.085945 11154.150391 97.10173 5759.116211 107.085686 3789.821777 107.41407 1425.739868 109.101532 4894.88623 111.117027 2092.387939 116.971733 1551.525513 121.101471 11446.362305 123.116943 1880.850708 131.000824 1318.911011 132.102081 312133.25 135.116562 6680.64209 143.276062 1475.472534 149.132614 3054.810547 163.147781 1738.625366 174.989914 2352.983154 175.991959 1628.137695 177.005875 3033.25 181.053238 1447.950317 189.00592 3616.230713 247.242386 2807.04248 265.25354 2620.128418 306.677734 1488.504883 314.170288 1933.912476 332.179993 4966.572266 350.191528 2472.071045 350.341095 9437.276367 396.348175 9256.323242 END IONS BEGIN IONS TITLE=CCMSLIB00016340930 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2455) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340930 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340930 SCANS=2525 55.055054 3423.573975 57.070671 2609.700439 57.997002 1398.391235 61.165516 993.039124 61.95042 1275.294678 67.055061 2577.219482 69.070679 9344.180664 70.422516 1107.857788 73.859482 1059.956299 77.604187 1096.838257 79.055092 1448.772339 81.070549 4361.388184 83.086197 4622.299805 86.097069 288605.28125 93.070381 1894.583618 95.086388 6549.916504 97.065582 1811.296875 97.101631 2314.333252 104.955795 1135.540527 107.085953 2572.149414 109.101891 1927.773438 121.101372 4634.102539 123.117424 1991.319702 132.102158 185334.734375 135.117233 4753.946289 149.132782 2313.839111 189.006561 2573.194824 230.328522 1320.931519 247.24202 1830.734497 247.824646 1257.121094 265.252899 2931.994873 314.170013 3002.09375 332.181763 2536.791504 350.340851 6060.639648 396.348999 6224.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016340931 PEPMASS=396.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2455) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340931 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340931 SCANS=2526 52.301628 1297.80603 53.699036 1011.55957 55.054775 2254.723633 57.0704 1812.293823 67.054611 4761.570312 68.390625 1247.150269 69.070229 23997.382812 71.08593 1834.338745 79.054375 1197.440186 81.069946 12892.768555 83.085701 5190.331055 86.096519 338376.5625 87.0998 9242.419922 89.060036 4611.887695 93.07003 4674.334961 95.085434 13014.061523 97.064812 1666.534058 97.10112 6373.870117 99.080559 1681.380737 105.070023 1828.049316 107.085579 5514.000488 109.101295 12001.520508 111.117195 2045.734619 115.075523 2100.303467 121.101357 6945.419434 123.117058 2316.540039 131.085632 2714.90332 132.101929 236955.546875 133.086014 2774.594971 133.101059 1901.097778 133.105148 1922.788208 135.116913 7249.485352 143.085526 1539.727905 145.101318 6363.0625 147.117004 8203.710938 149.132614 6664.125 157.101303 5783.538574 159.116943 7871.521484 161.132568 7316.080566 163.148605 1857.401489 171.117004 2183.441406 173.132202 2398.959473 175.148102 2935.899658 181.121887 1651.133789 185.135071 1339.057617 197.133484 2316.589844 201.164795 1607.193481 211.14798 1973.549316 213.164719 2213.087891 215.180115 8524.669922 219.439163 1297.332397 227.179428 2461.78125 227.200882 1559.172852 253.194656 34801.023438 255.21051 1443.417114 271.205811 5503.00293 283.241547 6865.019531 350.341736 8344.911133 379.299988 7463.931641 395.350952 2255.224609 396.328796 7886.478027 396.361908 6075.772461 397.296143 24542.435547 407.633423 1411.903198 END IONS BEGIN IONS TITLE=CCMSLIB00016340932 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2456) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340932 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340932 SCANS=2527 54.920582 767.07666 55.054813 7100.090332 55.652439 659.546814 57.070507 5580.276855 60.507427 682.208923 60.52417 1209.996826 60.540924 634.250488 64.039322 694.799194 67.054695 6069.322754 69.070335 22242.3125 71.085785 3020.843018 72.081017 4527.204102 72.761459 716.00415 73.0653 800.64917 79.054382 1765.262573 81.070236 12770.479492 83.085892 10129.677734 85.101227 1280.689819 85.977303 684.352966 86.096535 534769.875 87.09359 1599.200928 87.099777 22529.101562 87.65406 778.95282 89.276237 828.459839 90.055008 824.534729 90.368309 684.197754 93.070038 6416.736328 93.700859 680.457397 95.085655 14791.924805 97.065002 1160.687256 97.101357 8831.169922 100.075821 178023.03125 101.079071 6738.367188 105.069901 754.526123 106.065269 1065.246948 107.085892 4788.343262 109.101547 8244.198242 110.363083 755.086182 111.080833 968.086243 111.116936 1897.413696 112.123062 743.805908 112.999222 707.922607 114.091843 1864.968506 114.504463 764.285095 115.075531 34358.339844 116.079025 1730.13269 118.086319 1922.141846 121.101822 9767.459961 123.116943 1645.342651 132.102371 409168.125 132.108124 968.435486 133.100983 1757.969604 133.105972 22002.958984 135.117538 8574.921875 135.269669 889.034119 137.133255 885.970032 141.138901 898.091797 142.122849 1893.893066 149.132919 3408.538574 165.164505 891.71167 173.097244 1413.54541 183.116333 844.503906 227.916779 833.811218 247.242096 1661.762451 250.773346 817.890808 265.252106 1547.307739 269.341125 915.129761 272.127655 1723.832275 282.279602 1569.670898 286.622864 840.253113 313.458313 804.995117 324.274139 2870.597412 350.343048 9376.291992 351.345947 4286.718262 363.206848 1013.708435 378.337921 1041.95166 396.321259 1381.470825 396.346771 13322.222656 397.288422 1194.534424 397.310974 1237.799927 397.352264 3289.663818 398.270447 877.037903 406.97876 884.50415 END IONS BEGIN IONS TITLE=CCMSLIB00016340933 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2456) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340933 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340933 SCANS=2528 51.155003 1075.720825 55.054638 6933.46582 55.057018 1104.871948 56.614937 997.196899 57.070347 8175.432617 60.081379 1405.309692 60.523521 1749.120117 67.054581 14860.070312 69.070198 46549.816406 70.073639 1431.526855 71.085808 6407.995605 72.081093 2305.00708 74.096565 1260.879028 74.426941 1225.950317 77.356834 1486.967407 79.054306 2217.640869 81.069931 20541.513672 83.085648 20674.496094 84.088875 1341.565918 85.028419 14672.390625 85.07608 1920.761475 85.101189 5343.327637 86.096489 1112334.75 87.094208 3588.512451 87.099678 62664.378906 93.069916 8166.63623 95.085487 28771.869141 97.064812 6763.932129 97.101234 15883.814453 107.085526 9033.167969 109.065323 2456.824951 109.101372 17694.888672 111.116806 7005.760742 117.937386 1186.507202 118.967812 2126.313232 118.980179 1614.315063 121.101128 17091.824219 123.116959 7903.724609 125.096397 1324.411377 125.132729 1466.696411 132.102127 780350.625 133.088867 1213.026367 133.105804 46182.261719 134.1064 3025.38916 135.116867 15773.556641 137.096161 1473.135254 137.13295 2137.557617 140.071198 1805.866821 147.116653 1429.052612 149.132553 6289.95459 160.99025 1620.839478 163.148911 2448.587891 165.16423 1514.202026 173.096603 4828.094727 175.006119 2664.123535 176.985077 2798.133057 177.00705 1464.482666 177.164185 1441.96875 179.001007 1568.322266 189.00563 2560.4646 191.001129 5856.68457 215.945679 1405.458374 217.086075 1585.501709 228.021194 1444.178711 245.224548 1956.73877 247.241013 2748.141602 265.253021 8489.011719 266.25589 1982.765625 272.126434 17759.820312 273.129822 5312.863281 285.115295 1568.2854 315.16394 1458.97522 332.180206 1979.267212 333.171387 7066.404785 350.190613 1820.294312 350.340942 23341.265625 351.183075 5277.975586 351.344421 10772.484375 352.187012 1263.740723 362.304169 1323.076172 363.327454 2537.735596 378.336731 2088.685547 396.305817 5700.117676 396.35144 16053.988281 397.30481 2679.153076 397.348694 7132.366211 398.324921 7121.995605 422.138519 1605.114868 END IONS BEGIN IONS TITLE=CCMSLIB00016340934 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2456) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340934 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340934 SCANS=2529 50.780304 1018.444824 55.055061 4046.991943 57.070648 1945.124146 59.005733 1040.490112 67.055008 5759.963867 69.070641 16663.041016 77.369728 1278.619873 79.055084 1425.374756 81.07048 8253.335938 83.086182 7706.427246 85.37059 1317.770142 86.097069 392494.375 93.070244 4304.883301 95.086517 7246.20459 97.065422 1492.831055 97.10157 4486.356934 97.280853 1458.810547 107.085938 2534.771729 109.101547 4909.547852 111.117271 2119.924072 116.97258 1715.147217 121.101494 9427.087891 123.11747 1248.993042 126.063339 1414.424194 132.102142 235193.515625 135.116837 5642.017578 169.146454 1404.397705 173.010361 1900.772949 173.46254 1219.785278 174.9897 3584.593994 177.005875 1768.864136 189.004837 2223.158691 247.242691 2579.657471 265.252655 4382.336426 318.144043 1542.559692 332.180206 5481.027344 350.191711 3167.54248 350.340698 5076.499023 384.850433 1501.186646 396.345276 8211.708008 END IONS BEGIN IONS TITLE=CCMSLIB00016340935 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2456) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340935 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340935 SCANS=2530 50.118629 1484.917969 51.68824 1772.230835 55.054741 62512.074219 56.049919 13526.463867 56.05809 2773.059814 57.033989 35997.472656 57.057667 2700.839355 57.070396 47645.554688 58.029255 2115.355713 58.065655 8472.484375 60.04488 42937.78125 60.523266 3797.823242 60.524822 8444.263672 67.054604 121081.234375 67.717995 1798.141113 67.932533 1810.721069 68.05793 4945.727051 69.070236 274088.75 70.06546 39078.191406 70.07357 17011.712891 71.0495 8958.392578 71.085884 38880.679688 72.044678 9166.729492 72.081123 43350.445312 74.096718 3117.969727 75.04451 2639.375 79.054497 29765.720703 80.049797 1980.157471 80.057899 3117.525879 81.033607 2315.821533 81.070084 186453.8125 82.065369 10042.654297 82.073486 12529.209961 83.085732 140964.984375 84.044518 11114.350586 84.080917 3147.892578 84.089081 8850.208984 85.064949 11416.410156 85.101395 26584.408203 86.075424 11616.644531 86.096558 6796073.5 87.093887 20741.029297 87.099869 383996.3125 87.10247 13166.485352 88.112122 3386.248535 89.059776 2210.939697 90.055077 13462.029297 91.054237 12662.383789 93.067192 3049.666748 93.069954 64350.859375 94.065277 4004.865234 95.04921 8136.427246 95.085617 190650.34375 96.089149 16858.626953 97.064972 16064.766602 97.076241 2413.66626 97.101318 100956.523438 98.060257 4964.641602 98.104507 7943.567383 99.080589 8306.422852 100.084076 2845.263428 103.039108 100732.59375 105.070236 14572.981445 107.085686 62579.285156 108.089134 3873.884277 109.065353 2409.360107 109.101456 115816.453125 110.060242 3137.016357 110.104828 9639.041992 111.080688 13618.998047 111.117004 32679.96875 112.353355 2210.098633 113.071335 2169.948975 113.096313 2081.532471 114.055244 11311.419922 114.09137 2674.504639 114.226822 1976.702759 115.075447 2550.134521 117.069977 2118.721924 118.08638 29768.697266 119.085869 12432.831055 121.10154 111306.1875 122.104942 15668.485352 123.080841 2206.863525 123.117149 33200.722656 123.603867 1896.099121 125.096649 3330.369629 125.132812 3172.189453 126.251755 2342.755371 129.054947 12352.386719 131.082001 7502.452637 131.086227 4445.568359 132.062332 8738.765625 132.102371 4426375.5 133.064651 2092.96167 133.100449 13200.50293 133.105682 286055.25 134.10614 7509.96875 135.117218 89281.117188 135.122192 3784.049805 136.11261 2229.620361 136.120758 10972.658203 137.096664 3272.824219 137.132874 22009.15625 139.112274 7846.078613 140.143829 8274.380859 141.139267 19598.011719 142.123032 68805.890625 145.101715 9051.125977 146.105194 2786.303711 147.117264 3500.395752 149.132797 45406.949219 150.128433 2482.32959 150.136047 4800.040039 151.148392 12741.885742 153.128189 3131.234619 159.149384 25821.507812 161.096237 4441.522949 161.132935 7464.287109 163.148239 13170.286133 164.143753 8082.853516 165.163986 9886.083008 167.033997 2068.414062 168.174942 40490.171875 169.101089 2931.164307 169.17836 8871.755859 171.080307 2154.188477 171.116852 3694.828369 173.096603 36937.238281 175.148499 3752.760498 177.164215 4332.093262 179.179581 2920.836914 180.138947 3923.499268 181.102859 1935.467285 182.190933 8373.325195 183.09584 2194.056152 183.117233 2510.728271 187.112549 17583.849609 191.18013 3264.376465 193.159683 2440.58252 193.170502 1875.767212 193.195572 3706.265625 195.118256 2683.411377 195.18631 3463.836914 198.149292 13765.388672 199.112427 4644.710449 199.152817 11289.648438 205.195602 2982.942383 207.149277 3333.918945 210.185898 3591.427979 211.112198 11095.776367 213.128006 7555.578125 217.869171 2462.063477 223.609848 2334.311035 225.127853 13974.835938 226.087021 2300.34375 227.143204 3774.875977 237.221542 3106.806152 239.143845 2656.983643 246.230652 3307.555664 247.242279 29102.269531 248.24556 9880.485352 253.158432 3218.264893 255.774719 1930.459961 256.190887 12697.563477 261.25769 4420.030273 262.25296 3918.569824 265.252625 31715.505859 266.257538 6237.33252 267.174713 4537.970215 278.269135 3720.828613 278.284393 66440.445312 280.264374 2367.498291 281.294769 21096.058594 282.279419 49408.066406 288.231903 4710.462891 289.235992 9738.893555 290.247925 9503.203125 293.989075 1952.810181 299.306 11872.941406 304.235779 3154.089355 305.258698 27668.597656 306.262177 71015.117188 306.279663 42591.050781 307.246704 3339.954102 307.264984 7955.922852 322.274933 2669.650146 323.269135 54015.207031 324.272705 105921.046875 325.276367 16172.219727 332.259491 2749.79834 333.262238 11397.373047 335.273529 2338.049316 338.270142 3563.777832 341.288574 18039.068359 347.269318 7655.965332 348.273132 30119.923828 349.274445 2633.294434 350.288269 4689.826172 350.341919 139789.078125 351.272369 7818.053711 351.345276 39176.984375 352.348297 2640.228027 352.552856 2074.966309 353.281677 3644.960938 354.283661 11338.802734 360.273346 2453.053711 361.289795 2566.723633 362.269287 2408.601074 365.280975 17851.060547 366.283478 66749.007812 367.286621 3915.012207 378.33783 16889.371094 379.300629 9340.833008 379.338531 3713.919189 381.30014 2245.860352 395.291016 2861.718506 396.293213 14264.949219 396.319519 4427.475098 396.347321 76000.382812 396.371399 3597.035889 397.274139 2633.250977 397.310089 9211.520508 397.351593 28175.039062 397.377228 4379.436523 398.326721 12082.056641 END IONS BEGIN IONS TITLE=CCMSLIB00016340936 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2456) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340936 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340936 SCANS=2531 71.08593 5038.199707 72.044792 2396.75708 74.096771 3390.430908 79.054535 12355.589844 81.03389 1945.494019 81.065628 3199.938477 81.070084 38070.753906 81.074844 2000.032227 83.04911 1810.876587 83.085754 28049.216797 85.064331 1541.996582 85.101456 2451.852051 86.096573 1604739.25 91.05423 3688.447754 93.070023 18352.396484 95.085625 43840.980469 97.064789 4551.312988 97.101372 17956.589844 98.975464 7586.456543 100.142555 1544.998291 102.248703 1498.692505 107.085594 13594.96875 107.43425 1740.876099 109.101166 16670.980469 111.080666 2606.561768 111.116966 5583.294922 115.910507 1643.747925 116.985825 6967.258789 118.049843 6089.144043 119.08532 2413.324463 120.080582 1986.725708 121.101189 26127.597656 123.116844 3766.612061 132.101974 903800.125 134.995605 2727.10791 135.116959 22295.917969 137.132812 2915.719238 149.132767 8995.779297 151.148468 2198.469482 165.165054 2020.653076 225.600449 1787.051147 227.923508 4374.27832 228.137466 2687.202637 246.103775 5119.052734 246.605591 2168.60498 247.242294 7194.484375 265.253052 8259.289062 333.210175 3697.72876 334.373047 1977.471191 350.306641 1648.555908 350.342133 38671.84375 351.223175 3072.518555 351.336304 2564.650879 352.341034 2184.655273 378.33963 5444.563965 384.159607 1847.140503 395.361908 17469.826172 395.402588 2070.931641 396.36026 45765.714844 END IONS BEGIN IONS TITLE=CCMSLIB00016340937 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2456) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340937 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340937 SCANS=2532 66.561646 973.252686 86.096565 26450.203125 94.862839 1348.325928 119.086914 1083.755249 132.101822 18578.023438 159.354645 1102.903809 166.239258 1167.54126 238.633499 1178.104248 272.420898 1226.08606 279.345276 1162.138306 337.180603 1821.045776 340.404785 1290.561401 350.343048 1204.625 355.19281 2031.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016340938 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2456) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340938 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340938 SCANS=2533 55.054771 847.229004 56.879868 997.04126 57.070415 2878.492432 67.054657 2413.469971 69.070221 3727.24707 71.085861 3236.734619 81.070099 6603.061523 83.085648 4047.960449 85.101341 3069.833496 85.597404 943.334595 85.963356 935.748474 86.096596 28890.050781 87.099915 2215.856934 89.884857 950.279175 93.070183 2161.908203 95.085625 8219.697266 97.101334 3012.460449 105.070084 2184.219971 107.085655 2414.133301 109.101357 7807.869629 111.116951 1331.924316 111.246384 999.971497 119.085999 2180.622803 121.101532 2889.862061 123.080399 1281.785034 123.117096 4398.169922 125.13279 1391.378418 126.258598 1054.907349 132.102234 21871.492188 133.101364 2193.496094 133.105804 1753.790771 135.117188 7232.928711 147.117004 10066.28125 149.132797 3666.073242 152.705063 1175.552246 159.117523 1404.746338 161.132736 9772.922852 163.1483 3844.480469 171.66275 1406.712036 175.148666 3462.044189 187.148926 1740.598022 189.163696 1884.738403 203.180161 2756.992676 210.028107 1173.580566 215.179565 2304.349854 217.195206 1782.022095 217.673386 1069.636719 243.210709 2286.016113 246.666824 1181.292725 247.551178 1183.520386 261.257538 1403.147827 267.198486 1237.174316 303.150879 1069.537231 397.382629 10749.802734 398.386292 2761.871582 END IONS BEGIN IONS TITLE=CCMSLIB00016340939 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2456) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340939 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340939 SCANS=2534 51.672424 837.778564 54.754215 964.869019 55.054718 2664.655029 55.615555 1011.95575 57.070362 1458.290039 60.438419 827.963257 62.44223 876.219482 66.86702 931.660278 67.054535 1826.388184 68.544235 975.132751 68.876038 1313.430176 69.070206 3458.930908 72.482803 980.669189 72.525864 1100.178711 72.890923 1250.759766 75.883301 1172.997925 81.070076 4197.547363 83.085678 3430.873291 86.096527 133190.4375 87.099785 5187.567383 91.889114 1595.157959 93.241631 986.874329 95.085602 5428.480469 96.517975 1066.390747 97.101349 2611.970947 103.017334 1060.72644 103.766983 1091.437134 109.101379 3368.257812 111.117226 1142.805298 121.101509 3556.471924 123.041901 1117.043091 123.116959 1221.193481 131.071487 1296.367188 132.09494 1640.882202 132.102249 108263.898438 133.105453 6124.075684 135.116898 1607.337646 147.450043 1022.207275 149.763794 1103.950806 162.116562 1312.866943 230.165298 1334.848633 262.354828 1096.193359 315.162079 1370.542969 317.236176 1113.194214 326.769012 1253.571411 333.173187 1409.82312 350.341675 2332.706299 END IONS BEGIN IONS TITLE=CCMSLIB00016340940 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2456) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340940 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340940 SCANS=2535 50.577435 685.919434 54.982647 752.148682 55.054768 10300.608398 57.03405 1306.818237 57.070377 8586.888672 58.06567 893.112915 60.044907 1386.878052 63.485401 782.586426 67.054619 19500.953125 69.070251 48530.683594 70.065453 1857.769531 70.073563 1137.543091 71.0494 1310.762085 71.085838 9677.879883 71.944832 808.604187 72.0811 8502.912109 73.799278 850.925903 74.096695 990.828857 74.327354 824.332336 74.48172 837.022522 76.204399 824.273682 79.054482 5793.523926 81.070107 27722.974609 82.742096 1019.606445 83.049477 1016.642639 83.074867 916.617188 83.085732 21090.369141 84.089104 1164.503174 85.028656 8030.313965 85.064949 1318.490967 85.101387 1992.57251 85.716003 876.903015 86.096573 1284665.75 87.093651 4166.608887 87.099915 70674.382812 87.102585 2426.77002 88.11219 960.413879 89.059814 982.273804 91.054192 1099.7677 93.069923 7367.055664 94.065178 1223.486084 95.08564 30154.300781 96.089012 1746.911621 97.065102 1325.092773 97.101364 19391.632812 99.080589 2127.044922 100.075844 4132.166992 103.039078 4727.015137 103.743309 888.741455 107.085732 9750.265625 109.101448 19011.337891 110.00946 936.333374 110.104851 1202.042114 110.624519 1072.574219 111.080742 1396.855103 111.117088 6072.645508 113.071152 1168.778564 114.091492 1274.722534 115.075905 1362.304932 118.086472 6128.111816 121.101562 18973.826172 122.105103 1717.846924 123.117401 7105.315918 124.607285 841.905701 125.096695 1159.180786 129.487869 895.923645 131.08197 2234.634033 131.111618 819.858521 132.102417 954617.0 133.101028 2131.797852 133.105728 61660.960938 135.117157 15959.950195 136.120743 1457.574829 137.132904 3186.745117 139.112503 1560.376831 139.123184 1088.359131 140.107666 1380.700195 141.139221 28883.773438 142.123093 107869.921875 142.14238 1141.05542 143.126511 4563.044922 149.13295 5581.726074 151.148727 1409.391113 159.149399 33426.59375 163.148102 2087.71167 165.164078 1990.88562 168.174683 1727.175903 173.096573 2213.08252 177.047119 961.916199 177.1642 1263.072266 181.892487 947.099243 184.764801 881.93457 187.113113 1089.746338 223.150299 1040.564453 227.921341 2737.019531 247.24234 7972.81543 265.253357 6972.542969 266.139374 1772.418579 266.255737 1270.73877 278.284027 3466.026123 281.295258 28014.730469 282.279419 73866.875 283.28241 7279.442871 299.305969 17213.470703 305.259949 1442.430786 306.262634 4212.020508 306.279022 1472.141113 324.272827 7703.787109 350.341766 33628.167969 351.344818 8389.335938 356.352173 1464.630249 361.256042 1317.023804 363.326111 1013.938416 366.282684 1183.602539 378.337646 2025.920166 379.314606 5072.793945 379.338318 1442.548706 396.296844 1070.06189 396.322998 2338.976074 396.346954 17443.863281 396.420532 1911.512939 397.350342 4329.833496 397.379028 9315.320312 398.325165 1806.072021 398.436035 4610.793457 END IONS BEGIN IONS TITLE=CCMSLIB00016340941 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2456) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340941 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340941 SCANS=2536 55.872917 934.890686 72.536781 1128.481445 86.096405 19767.953125 102.805122 1144.639771 106.774475 1214.977417 132.102295 12644.577148 158.211365 1134.231934 178.017288 1161.906616 181.850754 1311.621704 192.674286 1137.014282 197.388611 1302.511475 337.18161 1940.867432 364.994812 1487.347534 END IONS BEGIN IONS TITLE=CCMSLIB00016340942 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2456) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340942 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340942 SCANS=2537 51.098141 743.235474 51.951759 625.280396 52.690861 612.315369 53.944233 584.101196 55.054729 8255.948242 56.049984 1468.840942 57.034035 4478.641113 57.070408 7451.779297 60.04493 3246.304199 60.35183 649.452393 60.524109 711.557922 65.353523 741.974121 65.463379 782.996521 67.054626 10937.851562 69.070259 24800.517578 70.065483 4735.748535 70.073624 847.751648 71.049469 1026.008057 71.085861 5655.035156 72.081161 15932.137695 74.265442 675.437927 79.054482 3339.804932 81.070145 15865.325195 82.0737 1057.139526 83.085777 13755.369141 85.064941 966.475403 85.10141 1023.161438 86.096626 512651.875 87.093536 819.322266 87.099945 24487.46875 90.430672 763.509338 91.054459 774.598755 91.177414 757.117126 93.070091 5417.214355 93.754951 695.698608 94.811775 716.804138 95.085701 19439.003906 96.088982 1316.113159 97.101395 9860.245117 98.104698 899.578857 99.044243 882.159973 100.07589 34303.757812 101.0793 3027.097656 103.039207 7252.329102 105.070282 3188.628174 107.08577 5007.089355 109.101562 12191.162109 111.080772 1195.815063 111.117203 4775.543457 111.316856 763.798523 111.789803 768.339417 112.161049 810.998047 114.05526 1564.943604 114.09182 967.231384 115.075851 6222.463379 118.086548 11134.892578 119.085892 1597.974243 121.101692 11109.804688 123.117302 5459.237305 129.055176 1722.882935 131.081894 3394.484863 131.086258 1094.309692 132.102448 349478.1875 133.101166 1746.009766 133.105713 20623.414062 135.117477 7752.904297 141.139252 5653.225586 142.123169 25029.783203 147.117325 1254.059326 149.051666 864.976624 149.133102 3677.781738 150.760391 824.062866 151.148468 1369.296875 154.324173 742.531372 159.117142 979.785278 159.149506 9362.973633 163.148102 1599.943115 168.175095 5372.871094 173.210495 796.149719 191.17981 831.722229 193.869324 844.852234 198.150803 788.059143 247.242294 1599.232666 256.190674 1746.353882 256.426483 881.679932 265.252838 3570.219238 272.128326 9738.478516 273.131683 1857.139893 274.474518 920.247253 278.284546 7434.699219 281.295715 5086.702637 282.279449 18890.068359 290.452454 976.290649 299.305939 3793.812988 305.259735 3308.836182 306.26236 7304.150879 306.28006 4061.571777 323.269928 4752.25293 324.27298 8488.973633 325.276062 902.295349 333.263367 940.950867 340.284943 1052.416382 348.27301 1742.014526 350.342072 12397.43457 351.346344 3410.189209 365.280334 897.46637 366.282684 5809.321289 379.298767 969.000732 396.276154 1152.787842 396.347809 11536.099609 397.309509 1343.329102 397.351044 1621.983032 397.377716 1354.698608 398.326874 5751.729492 420.051422 909.667664 END IONS BEGIN IONS TITLE=CCMSLIB00016340943 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2457) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340943 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340943 SCANS=2538 53.002754 1651.453735 55.054741 38717.210938 55.056107 1598.447632 55.38073 1189.581909 56.049984 5645.072266 56.058258 1037.062622 56.92371 1116.03479 57.034008 20004.439453 57.05764 1446.159912 57.0704 30580.787109 58.02924 2242.277832 58.065605 2442.070312 58.07373 1850.526001 59.04961 1788.5625 60.044861 21354.666016 60.524963 5480.918457 67.054619 55108.660156 68.057846 2154.42334 69.045105 1167.74585 69.070244 161848.9375 69.322365 1067.961914 70.06546 15789.714844 70.066689 890.902283 70.073563 10479.947266 71.049408 3116.466553 71.085854 22112.763672 71.388771 1626.161011 72.044586 1882.373901 72.081116 24179.945312 72.089226 1626.420654 74.09671 1776.064209 79.054451 17663.205078 80.049744 2393.314453 80.778954 1209.479614 81.070122 91627.609375 82.065384 2298.716797 82.073441 8127.382324 83.085747 79370.515625 84.044594 5277.734375 84.089172 5835.34082 85.028862 1585.744751 85.06498 7868.239258 85.101387 11495.921875 86.060242 1388.777222 86.096603 3538760.0 87.093895 13067.347656 87.09993 187785.96875 88.112297 5524.324707 90.055 6111.110352 91.054276 3016.809326 93.07 37043.789062 94.065262 4802.507324 94.073486 2030.834961 95.049362 1684.50415 95.085663 100177.914062 96.044479 1321.374878 96.080978 1679.455933 96.08902 13218.494141 97.06501 11523.513672 97.101372 53683.742188 98.060219 1782.366455 98.10463 5745.22168 99.080643 3218.985107 100.075897 6729.406738 102.273788 1346.766968 103.039146 37119.621094 105.070145 5767.833984 106.065331 2246.912598 107.085747 23821.398438 109.101524 56219.808594 110.104805 5470.48291 111.080696 6279.80127 111.117126 18614.025391 112.12056 1591.987793 113.07119 1468.397339 113.096222 5135.187988 114.055283 7559.207031 114.127815 1724.205078 118.086578 20498.164062 119.085945 10369.451172 121.064926 1633.494507 121.10157 55200.410156 122.104851 3054.26416 123.117249 20803.240234 124.120842 2502.727539 125.096779 4860.323242 125.132858 5437.087891 127.112297 1576.946777 129.05484 8746.492188 131.082123 5692.787598 132.102402 2533467.0 132.787888 1267.755859 133.100113 8521.008789 133.105698 164440.796875 134.106216 3024.393555 135.117294 48425.800781 136.112564 1302.866821 136.120834 8172.42627 137.133057 7235.11377 139.112305 2235.579102 140.143692 2272.956543 141.139145 21993.820312 142.123138 75593.507812 142.128677 2741.956543 144.927017 1648.290283 145.101654 6313.644531 147.117218 5996.823242 149.132919 19786.488281 149.160141 1357.482178 149.483459 1473.091797 150.136215 2818.0896 151.148376 5775.899414 152.143372 1547.668457 153.127579 2404.181152 155.010452 1477.33667 155.143036 1751.72937 159.117035 1720.548706 159.149384 21977.951172 160.152847 1847.307129 161.132904 1317.375 162.127899 1908.043213 163.148117 10183.866211 165.127502 1854.06543 165.164108 5925.12207 167.143845 1615.200439 168.174957 22645.445312 169.178085 6302.05957 173.096512 23701.431641 173.12822 1353.029419 175.148514 1454.284058 177.163788 2608.3125 179.179565 1627.695557 179.973572 1443.429688 180.138977 1581.385376 181.142166 1477.390869 181.170609 1770.778198 182.190842 2116.670166 183.117111 2362.273438 187.112305 11134.411133 188.115662 1840.776855 191.179153 1932.441162 193.196182 2252.920654 194.162582 1436.789429 194.1745 1962.282227 195.117264 2519.666748 195.186264 1900.195557 198.149765 11057.69043 199.112778 2715.196045 199.152924 8885.213867 201.128357 1440.179077 208.15332 2602.38623 211.111984 3146.726074 213.127914 6208.837402 225.127869 6776.605469 226.180054 1533.361816 226.272018 1425.922363 227.143295 2515.134033 227.92186 7382.27832 239.142838 5517.901855 241.159134 1726.93103 245.227112 1685.914917 246.231018 1950.52356 247.242462 13901.421875 248.246231 2166.69165 252.233444 1572.807983 253.159256 2617.159668 256.190979 5344.435547 257.643036 3139.818848 261.239838 2028.767212 264.240509 1638.518555 265.253021 28454.960938 266.256622 5410.56543 267.175018 4898.147461 278.268921 3007.162354 278.284241 35834.53125 281.295074 17825.251953 282.279419 59821.625 282.295776 1912.156372 283.282288 3093.468262 288.23291 5015.006836 288.251923 3088.240479 289.235382 5177.104492 289.252563 1757.222412 290.248444 1697.292847 292.299652 1369.954834 299.306244 12680.614258 302.650696 1522.097656 303.230713 1400.540283 304.233551 1725.967896 305.258514 15199.302734 306.244507 2075.380371 306.262238 41894.964844 306.279327 12556.325195 307.247009 2147.302002 307.265442 6607.814941 323.268494 23874.501953 324.273132 74716.390625 325.275146 9635.679688 333.26178 5503.469238 338.269135 2101.611816 340.285706 1591.75769 341.288055 8995.904297 347.269928 2935.907715 348.273376 22993.779297 349.276703 2576.48999 350.289032 2567.643555 350.342102 81475.703125 351.345612 28888.402344 353.280914 1502.891724 354.2836 9314.211914 356.316162 1539.59314 365.280273 10259.279297 366.283508 56140.09375 367.286499 8790.911133 368.083038 1375.781128 378.337494 2912.048584 379.266388 1420.731323 379.298981 7577.647461 379.338562 2758.7229 395.290131 1959.947388 396.293457 7466.367188 396.347748 55313.589844 397.311371 7064.94043 397.350403 18804.572266 397.380219 9819.911133 398.326599 8475.55957 END IONS BEGIN IONS TITLE=CCMSLIB00016340944 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2457) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340944 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340944 SCANS=2539 79.054558 1760.101807 81.070122 18845.0625 82.073059 1505.945435 83.085815 14571.538086 83.090202 1476.667114 85.101364 1762.070435 86.096558 645415.5 91.816513 1126.099609 93.069839 7605.140625 95.085541 24221.287109 96.089165 1865.950928 97.10125 14957.646484 105.07003 1438.314087 107.085472 7420.627441 109.101189 16608.007812 110.104683 1406.009766 111.116859 6061.224609 119.085815 1097.993042 121.10144 14479.669922 121.260292 1086.643555 123.116684 6203.94043 124.79174 1050.947144 125.132698 1805.480957 127.303368 1169.174072 132.101974 550501.5625 135.116974 15400.27832 137.132172 1782.119385 139.11116 1532.70459 145.285309 1252.31897 146.983765 1202.502563 147.116135 1385.310181 149.132584 6656.166016 151.148148 1407.766846 163.147675 1416.883301 174.989532 1405.600342 181.687851 1169.801025 215.17894 1340.069946 247.241257 4285.891602 265.252411 5956.558594 332.18219 2097.36792 340.23877 2236.17749 343.298157 1484.96936 346.728455 1254.157593 350.34256 18814.501953 351.271576 8225.003906 361.309662 14592.270508 378.340393 7313.301758 379.322937 2305.480713 396.280701 59702.757812 396.349548 23197.634766 END IONS BEGIN IONS TITLE=CCMSLIB00016340945 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2457) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340945 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340945 SCANS=2540 55.054672 5358.8125 57.070271 1840.161865 57.780743 829.695312 58.62183 952.78125 60.08112 1494.688477 62.931923 896.533386 67.054512 4524.008301 69.070168 12766.958984 69.143776 1053.322021 71.085701 1581.236572 72.080818 995.638062 74.096924 1292.714355 81.069977 9870.3125 83.085777 8137.669434 85.028519 20353.972656 86.096504 345696.78125 87.099777 19857.943359 93.070023 1828.568481 95.085602 12024.103516 97.101433 5435.378418 99.079742 1037.318726 107.085991 3931.424316 109.101433 8601.085938 110.07106 1331.416138 111.116646 1839.871094 118.967758 1877.991577 118.980652 1111.46228 119.086082 1136.902222 121.101288 6791.861816 123.116669 1270.711914 132.102142 231038.171875 133.105789 14272.139648 135.116974 4724.13916 140.070267 1155.432739 147.011414 1184.082153 149.133224 2068.355225 160.990845 1333.153809 174.990753 1639.372559 175.005341 3377.147705 176.985382 1731.419922 179.001328 1540.740723 191.001114 2538.651855 214.492004 1116.536133 247.240402 1222.745361 250.535004 1159.765381 272.126343 7637.510254 276.876831 1105.224121 315.161926 1713.711426 332.181549 1723.690552 333.174713 3931.677002 337.183014 1794.747314 350.341614 7883.183594 351.185242 4215.0625 351.344421 2137.777344 355.193024 2021.137207 363.323059 1655.155029 396.346375 5912.088867 398.327179 5137.255859 END IONS BEGIN IONS TITLE=CCMSLIB00016340946 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2457) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340946 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340946 SCANS=2541 86.097534 1747.0 87.09951 126.0 93.071259 97.0 97.103004 80.0 109.102013 106.0 121.101418 257.0 132.101959 2426.0 133.105911 174.0 135.117569 170.0 149.13298 95.0 184.074387 469.0 236.238068 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340947 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2458) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340947 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340947 SCANS=2542 71.085915 202275.296875 74.096764 71110.671875 79.054558 1033220.8125 79.387711 65957.25 81.070183 2448685.0 83.085785 1820454.875 85.101562 181276.21875 86.096657 110861520.0 93.070099 1340182.5 95.079643 152171.453125 95.085724 2896574.75 97.064964 308313.53125 97.095421 49946.46875 97.101357 1318006.875 107.085617 825426.5625 109.101395 1288497.0 111.080688 132305.15625 111.117287 351420.125 121.101364 1905496.375 123.116989 280206.15625 125.09639 124312.492188 125.132828 96450.648438 132.102081 63775904.0 135.117035 1481821.75 137.132431 107939.984375 139.111343 125221.34375 149.132614 579005.625 151.148712 133491.6875 163.148499 194860.515625 165.164413 163943.6875 214.267273 76456.640625 227.91925 85071.75 247.242279 682908.125 265.253113 801141.9375 350.342438 2994964.5 378.336853 312104.5625 396.347717 3363641.0 423.13327 77107.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016340948 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2458) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340948 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340948 SCANS=2543 50.358288 710.895691 53.228504 883.876282 55.01844 1086.674683 55.054764 14777.094727 56.050056 4298.364258 57.032677 1698.661743 57.034039 37509.929688 57.070423 17765.994141 58.02927 3254.937256 58.037468 715.588989 58.065659 1152.972656 58.073727 1572.771851 60.044899 34204.332031 60.215733 827.638733 61.471439 779.899536 66.028915 729.244019 67.054665 25471.210938 68.049904 1113.345337 68.058044 1172.977417 69.033951 1151.400269 69.070282 41337.859375 70.065529 25848.328125 70.073669 4034.555664 71.049614 1526.919922 71.085922 15220.642578 72.044792 6136.116211 72.081116 4235.821777 72.089188 938.244751 73.724159 850.209412 74.024078 938.357422 75.044418 8837.086914 79.052521 882.623596 79.054443 8396.348633 80.049728 8010.825684 81.070152 50147.710938 81.74144 957.804382 82.065331 6507.135254 82.073586 1268.049561 82.174271 880.698914 83.049347 1587.071289 83.085777 28149.269531 83.542053 822.684937 83.655159 810.935364 84.044594 5277.506348 84.080948 1217.393188 84.089142 3772.621826 84.484825 880.465332 85.02858 1663.231567 85.065056 2015.712891 85.101334 7002.577637 86.096642 474859.0625 87.093697 1753.686523 87.099991 22813.681641 88.112183 4306.263672 90.054977 1326.52063 91.054237 8247.458008 91.806412 913.756104 93.070084 17207.972656 94.065346 6983.133301 95.085701 52789.414062 95.088737 2002.403564 96.04451 2035.547852 96.080856 2143.239014 96.088959 1739.929077 97.06498 1412.649292 97.101425 22103.917969 98.060173 4133.112793 98.104546 1218.812744 99.044212 1813.927246 99.080551 3511.807617 99.116707 868.262268 100.075882 18575.484375 103.039215 75811.875 105.070244 6457.743164 106.065521 4008.62085 107.073189 1035.019287 107.0858 13519.333984 108.122604 949.977661 109.052429 1942.624634 109.065071 1503.874023 109.098106 1277.372559 109.101555 27763.326172 110.06041 18660.753906 110.096809 1269.073853 110.105003 3907.533691 111.044235 1184.245972 111.080788 1647.806763 111.117088 7190.455566 113.000122 42560.941406 113.071068 1705.599854 114.05545 7107.665039 114.091621 1007.128906 115.004654 994.98938 115.075783 3808.140381 117.069977 1270.108643 118.086716 2066.756104 119.08593 7284.542969 120.081223 2031.652954 121.065033 1963.94043 121.101646 18166.107422 122.096542 919.798767 122.105011 1434.583496 123.080818 1562.333252 123.117256 14304.494141 124.076256 1014.90625 124.113091 967.001587 125.096535 3416.343018 125.132927 1764.615356 126.091881 927.030823 127.378227 761.660461 128.071198 1566.080322 129.055191 13939.887695 131.070908 856.911377 131.082031 9013.69043 131.086273 4268.098145 131.554047 864.835144 132.102478 331728.84375 133.10144 6006.626953 133.10585 19335.755859 134.097305 1315.894165 135.081116 1247.735596 135.11734 14176.133789 137.096527 1132.808716 137.133118 5069.5625 138.128387 1220.854858 138.895142 831.25946 140.071106 1021.455688 140.143936 11662.423828 141.139252 16760.701172 142.123199 62694.113281 142.142548 1256.471802 143.126511 2005.176025 145.101608 5915.798828 146.081818 1409.867798 147.117447 7405.041016 149.096634 1149.052002 149.132858 10038.432617 150.128082 1393.015381 150.432037 883.921265 151.148117 1524.355591 153.374283 868.573608 155.010818 1090.356812 155.107178 1083.247681 157.101517 1913.254761 159.117035 1696.741333 159.149445 18691.78125 161.096024 921.730652 161.132751 3545.413086 162.128067 5424.228027 163.112457 1212.451782 163.135925 1725.897217 163.148361 1439.091431 164.14389 7960.20752 164.149994 797.917114 165.164352 961.966614 168.175064 23086.496094 169.019394 1371.697021 169.026459 33623.902344 169.178436 1780.976074 170.029495 6051.77002 171.030518 902.789368 171.117142 2034.174194 173.096619 7038.359863 173.133072 1729.210327 175.148636 2060.301758 177.164322 939.095703 180.138901 15514.868164 180.175476 855.254944 182.154907 3421.859863 182.190964 3325.664307 183.117538 1645.287842 183.30777 929.280029 187.112198 1966.60376 187.148483 944.417419 188.144272 1568.811768 192.175659 1889.830078 193.709259 926.466248 195.099792 916.285461 197.133682 1546.175903 198.149536 6746.583496 199.152924 4184.29248 206.154434 1355.454956 210.185822 1747.311768 211.112427 1377.247437 225.127411 2109.656006 226.143738 1141.337036 234.149551 8250.036133 238.14415 1761.925903 246.048523 918.253235 247.241425 1005.10553 252.16008 3387.142334 256.191071 6974.714355 261.258331 1980.080322 265.25296 3508.719727 269.191742 1022.807983 270.806946 900.682861 278.284698 74190.367188 281.295624 14934.600586 282.279572 44931.808594 282.295837 1254.092041 283.282806 3372.23877 284.221985 7442.764648 289.179871 953.261719 289.253662 1124.716675 293.509277 985.15802 298.110504 892.512268 299.306244 9324.390625 300.309753 915.625732 305.259277 5537.214355 306.262543 12229.836914 306.27948 33464.523438 322.777191 925.008179 323.268799 7866.039062 324.253784 1482.347046 324.272705 17062.644531 325.276276 2093.883057 332.25824 1110.61731 333.262848 1445.349487 334.237823 3694.825195 340.283661 988.648193 341.288788 4614.709473 347.269775 4983.592285 348.273346 6409.455078 350.288269 1141.806885 350.342041 9261.549805 351.272949 4195.246582 351.345306 1544.596558 352.248322 6868.524902 354.284485 1589.860596 361.288544 1254.368042 365.27951 5679.875 366.283691 13731.694336 367.286224 1751.641113 378.339203 1503.56897 380.244446 2139.789307 381.301788 1218.59082 395.291382 1165.802612 395.313263 6743.334473 396.315613 10469.136719 396.347046 8442.116211 397.256836 1085.046753 397.311371 1581.794067 397.349884 2647.08374 397.379181 5350.016113 398.254059 26088.84375 398.326752 13281.77832 398.383209 1388.689819 END IONS BEGIN IONS TITLE=CCMSLIB00016340949 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2458) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340949 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340949 SCANS=2544 51.383587 779.320862 51.537479 778.271423 55.006512 810.053711 55.018379 962.584717 55.053558 1722.868286 55.054794 22359.011719 56.050007 7059.879883 57.03405 70930.835938 57.070427 18380.152344 58.029263 4724.173828 58.065674 6980.916504 58.583958 858.472534 58.634094 771.22583 60.044918 68700.929688 60.524105 2027.221802 60.920826 932.964722 61.434895 708.181458 62.94022 784.651428 64.122841 991.188782 64.445587 953.856873 66.78727 868.020264 67.05468 45661.808594 69.068413 1948.52771 69.070297 59597.0625 70.065521 62200.761719 70.073662 3690.935059 71.049492 2276.469727 71.085899 12698.705078 72.044762 16565.65625 72.081207 4007.30127 74.096687 1191.007202 75.026398 921.880981 75.044411 11805.602539 78.274429 881.666321 79.054527 13126.098633 80.049713 4152.95166 81.033691 1606.30249 81.070168 84826.828125 82.065361 5439.780762 82.073547 4521.387207 83.049324 3872.556885 83.085808 45457.839844 84.044533 6941.786133 84.081039 2290.266846 85.028809 1567.410645 85.064964 3795.204102 85.101364 8249.800781 86.060364 1153.633789 86.096664 779922.75 87.093643 1805.077026 87.100014 39733.328125 87.447578 912.991943 88.112206 5128.173828 91.054413 6008.258789 93.070107 24263.28125 94.065353 4369.12207 95.049309 4096.021484 95.085739 79927.828125 96.044563 5572.66748 96.081017 3729.010254 96.089111 3867.16626 97.02832 1266.612915 97.065086 6236.87207 97.101471 28599.111328 98.060242 5590.490723 98.096741 1502.353638 98.104721 2331.643799 99.044258 3576.891113 100.075851 12065.124023 103.039268 171147.65625 105.070129 6868.607422 106.065536 1273.75061 107.085869 28020.240234 108.081146 982.450745 109.05275 1608.986938 109.06517 1030.598511 109.101555 42870.726562 110.060463 8069.08252 110.096725 4006.78418 110.10482 1605.578125 111.080795 2130.641357 111.117104 8700.776367 112.076019 1208.962158 112.120529 1618.65271 113.000305 14442.726562 114.055397 4992.998047 114.091797 4016.130859 115.075493 2074.543457 117.070175 1411.58313 118.086502 1184.887939 119.085976 7326.800293 120.081284 1344.428833 121.065361 1747.122192 121.101639 29722.253906 123.080826 1110.571289 123.117256 19353.009766 124.076576 1098.710938 124.1129 1362.101562 124.120537 1779.729004 125.096626 4365.698242 125.133026 1675.768433 126.055267 933.753113 128.071259 4992.668945 129.050522 1505.589966 129.055176 33994.773438 131.086166 4937.978516 131.118423 4240.074707 132.102524 570205.5625 133.101562 6080.794434 133.105881 36413.085938 134.011383 1078.031738 135.081039 1677.27124 135.117355 24263.193359 137.133194 7455.784668 139.112274 1002.746887 140.107559 970.513977 140.144073 38409.171875 141.139359 14503.676758 142.123199 57721.230469 143.086121 1588.307617 145.101624 7152.655273 146.081619 3656.95874 147.117233 8890.791992 149.132919 12883.327148 150.136383 1598.205078 151.112122 1738.30249 151.148712 4823.519043 152.144043 1323.015015 153.502182 1098.735107 157.101837 1853.595703 159.117142 7259.391602 159.14946 16507.65625 161.132767 2219.642334 162.127701 1569.440063 162.136444 1053.364868 163.111862 2007.968994 163.148224 5928.706055 164.143829 12240.958984 165.164261 2263.966797 166.159409 1517.180786 167.107132 954.809448 168.175079 29522.451172 169.026474 14155.655273 169.10144 2268.42627 169.178513 1939.762939 170.02977 5428.047363 171.117264 2333.895264 173.096649 11858.421875 175.148758 4061.933594 177.128098 1118.851685 177.164474 1282.672607 179.180008 1585.389648 180.138779 6507.109375 182.154892 7283.665039 182.190994 4384.087891 183.117081 1570.912964 187.112518 6245.07666 187.149078 1681.537598 191.107849 1534.269409 192.175858 10627.608398 193.195557 1038.816528 197.133255 1818.394775 198.15004 1877.243774 199.112656 1400.760742 201.164703 1205.12915 207.263504 977.849304 210.185959 15131.556641 211.112167 2196.951904 211.148605 1322.748169 213.128128 1788.381348 213.164246 1150.324829 215.141724 1089.162842 225.128159 3903.521973 227.916183 1143.280396 234.149231 3499.59082 237.221298 1179.671265 247.242386 1905.393433 252.159256 993.750549 253.158951 3707.597168 254.163361 1003.198242 256.191162 13022.633789 261.25882 1510.520386 265.253235 4529.075195 266.210846 1173.540771 267.175385 1410.161987 278.284698 146735.328125 281.259613 1288.97998 281.295746 11407.063477 282.264038 1547.417969 282.279602 41435.527344 283.283081 5113.140137 284.222473 23395.0 288.252258 1479.577637 288.268158 3147.448242 289.252655 1898.775757 294.280701 1192.591797 299.306152 10185.583984 305.259064 1783.543701 306.262695 11558.732422 306.279266 74140.304688 307.264526 2099.641113 323.271423 5162.048828 324.273041 20433.203125 324.29007 1397.410278 325.276581 1880.681519 330.025665 1049.517578 333.262421 1103.622314 334.238617 1426.886841 348.273346 6217.260742 350.342621 12416.170898 351.345673 4042.585938 352.248383 2075.849365 354.283539 1263.091309 366.283325 11895.328125 378.338226 1561.515747 379.299713 1982.029663 379.336945 1848.647827 380.244202 1293.402222 380.317261 1745.817505 381.30011 1459.988037 384.715912 1075.641602 395.313416 10873.626953 396.294769 2027.070312 396.316956 40627.542969 396.347198 8210.431641 397.31601 9574.069336 397.349945 4617.733398 397.380768 7066.783691 398.254303 9191.443359 398.301971 1083.609253 398.326996 31573.136719 END IONS BEGIN IONS TITLE=CCMSLIB00016340950 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2458) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340950 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340950 SCANS=2545 52.49099 852.914307 55.055 2515.275146 55.163914 1099.552246 57.070576 2019.820923 59.214455 909.567139 69.067558 1143.671875 69.070717 6919.587402 69.245163 969.370544 71.086227 1351.919678 81.07074 4831.768066 83.086159 3914.451172 85.028511 9600.166992 86.091553 6583.329102 86.096413 119833.125 87.099617 7669.92041 93.707947 877.148254 94.516617 1015.079285 95.086044 3482.324707 97.102013 1710.662354 109.10202 2352.237793 121.102318 2535.210938 123.11776 1356.075439 132.10202 83219.773438 133.106964 6982.71582 135.118622 1090.003174 141.321564 1154.92041 155.011765 1235.917969 174.994034 1177.685059 175.008499 1960.418823 176.98616 1498.009644 187.011261 1139.669067 191.003464 2471.570801 234.04071 1161.173828 272.128418 8285.84375 329.457977 1144.722168 332.186768 1382.260498 333.178467 4666.44043 337.18512 3723.47876 350.345428 2346.258057 351.191071 4613.910156 355.19574 1048.899536 397.351013 1205.397827 398.333649 2337.071289 END IONS BEGIN IONS TITLE=CCMSLIB00016340951 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2459) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340951 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340951 SCANS=2546 71.049423 2527.086426 71.085815 4921.294434 72.044769 4482.719727 72.41378 1432.235352 76.395844 1690.191895 79.054581 15294.336914 81.070213 36279.171875 83.085869 29300.166016 85.065216 1818.940552 86.060417 5430.78125 86.09671 1309474.625 91.054283 2539.318848 93.070175 17720.128906 95.049324 4065.126465 95.0858 42998.023438 96.089088 1990.629395 97.065109 5243.711914 97.096405 2099.731445 97.10157 16415.761719 98.975525 12253.885742 105.070168 2207.839844 107.085754 15072.99707 109.101433 16185.789062 111.081024 3718.589844 111.117332 4490.993164 112.075966 1914.632568 114.054909 1705.550903 116.986336 9908.256836 118.050209 9890.234375 119.085876 2564.463135 121.101395 26032.865234 123.116966 6435.901367 124.120613 1611.036987 125.132507 1996.493164 132.102173 783140.5 134.996933 6237.025391 135.116989 17408.464844 137.133041 2035.57251 140.002838 1993.977539 149.133179 6930.582031 151.14859 3485.493652 177.165619 1988.632446 184.075073 1984.117432 225.09726 1894.218994 227.924377 3371.408936 246.104919 6385.997559 247.242462 8741.276367 265.255615 7110.217773 278.134857 1783.766113 295.326172 1627.563965 308.319519 2524.250244 332.296539 2337.208496 333.213654 4472.25293 350.305634 1312.63501 350.342712 36204.511719 351.225525 4743.516602 351.339905 4152.523438 352.344299 6551.289551 375.226685 1874.768677 378.300507 2385.72998 378.343048 3147.054443 395.364197 29584.123047 396.369446 88727.96875 397.185394 2232.979736 416.701782 1660.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016340952 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2459) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340952 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340952 SCANS=2547 51.075218 851.627991 55.410767 970.850769 57.070663 1967.957642 59.264587 1153.44751 59.601837 851.037048 59.852776 794.072021 62.452702 909.825073 67.05484 4221.361328 68.202553 1035.401489 69.070084 11071.054688 69.354218 1077.607178 71.086258 1290.744019 71.215126 999.418762 72.081291 916.84613 81.070572 5738.447754 83.086395 5519.828613 85.028336 9213.567383 85.076546 1285.920166 85.102058 1343.148193 86.089134 6029.304688 86.09639 181145.53125 86.345192 1225.45874 87.099617 9263.493164 93.070366 1382.162354 95.085609 10295.548828 97.101738 3169.365234 105.07093 1109.345703 107.086098 1754.007812 109.102402 6530.293945 110.072609 1425.726929 112.132637 946.855286 119.086472 951.986389 121.066208 1063.900513 121.102348 2472.518311 132.092651 5578.836914 132.101974 99551.960938 133.107101 5635.133301 135.117676 1396.939209 155.011749 2367.558105 160.992065 1874.240479 175.007736 1495.748535 176.987778 3889.956299 179.003128 1884.876465 189.008118 1196.898193 191.004364 4764.257812 272.130646 4458.239746 333.178009 4399.871094 337.187225 1445.840698 350.344543 1593.033081 351.188263 2153.270752 396.356354 1933.609741 398.328522 1236.630249 END IONS BEGIN IONS TITLE=CCMSLIB00016340953 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2459) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340953 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340953 SCANS=2548 70.391922 1291.904785 71.085945 1859.195801 78.075012 1428.861938 79.054482 4159.209473 80.295708 1336.05249 80.948296 2130.812988 81.070244 8636.06543 83.049194 1978.249146 83.085747 8947.444336 86.096657 436781.96875 93.07019 8077.653809 95.085701 11907.698242 97.065277 1911.672241 97.101318 5608.827637 107.086113 1770.086548 109.101318 4421.591309 111.081444 1363.560669 112.845749 1353.413452 121.101036 7261.019531 121.475914 1338.907471 123.042229 2159.12793 123.117058 1492.482788 132.102097 237016.671875 135.116913 4727.129395 146.796844 1815.611328 149.132324 3095.020752 152.516785 1553.669556 158.85463 1366.513184 185.047409 1557.674438 247.243073 2241.398438 265.252319 1690.229004 271.124939 1491.82373 290.395966 1321.543091 325.252136 1408.685669 350.341064 11470.901367 396.349274 10801.287109 397.181335 1842.021851 405.369751 1579.079468 END IONS BEGIN IONS TITLE=CCMSLIB00016340954 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2459) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340954 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340954 SCANS=2549 55.410229 1186.078247 62.252831 930.466248 63.845264 1069.303589 71.017662 1048.445801 86.096603 8122.28125 88.202042 1239.189819 96.031342 1310.845093 108.614624 1061.650635 132.102051 6413.853027 141.353607 1175.925049 155.844925 1216.320068 207.013794 1274.00708 288.569519 1211.114746 377.53717 1136.341064 END IONS BEGIN IONS TITLE=CCMSLIB00016340955 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2459) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340955 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340955 SCANS=2550 74.254143 0.0 74.254753 0.0 74.255356 0.0 81.065369 0.0 81.066055 0.0 81.06675 0.0 81.070213 48412.902344 81.074242 0.0 81.074928 0.0 81.075623 0.0 83.080727 0.0 83.081444 0.0 83.082161 0.0 83.085754 44284.277344 83.090042 0.0 83.090759 0.0 83.091476 0.0 86.087753 0.0 86.088509 0.0 86.089272 0.0 86.096848 4673798.0 86.104424 0.0 86.105179 0.0 86.105942 0.0 86.106697 0.0 86.107452 0.0 86.108215 0.0 86.108971 0.0 86.109726 0.0 86.110489 0.0 86.111244 0.0 86.112007 0.0 86.112762 0.0 86.113518 0.0 86.114281 0.0 86.115036 0.0 86.115791 0.0 86.116554 0.0 86.11731 0.0 86.118065 0.0 86.118828 0.0 86.119568 0.0 86.120323 0.0 86.121078 0.0 86.121841 0.0 89.368332 0.0 89.369133 0.0 89.369934 0.0 89.373138 6647.055664 89.376335 0.0 89.377136 0.0 89.377937 0.0 91.967216 0.0 91.968048 0.0 91.968887 0.0 91.969727 0.0 91.970558 0.0 91.971397 0.0 91.972237 0.0 91.973068 0.0 91.973907 0.0 91.974747 0.0 91.975571 0.0 91.97641 0.0 91.977249 0.0 91.978081 0.0 93.065338 0.0 93.066185 0.0 93.067039 0.0 93.071297 8535.568359 93.074562 0.0 93.075417 0.0 93.076263 0.0 95.078987 0.0 95.079872 0.0 95.08075 0.0 95.086029 72110.054688 95.091431 0.0 95.092316 0.0 95.093193 0.0 95.216454 0.0 95.217339 0.0 95.218216 0.0 95.221741 5974.40918 95.225258 0.0 95.226135 0.0 95.22702 0.0 97.059135 0.0 97.060043 0.0 97.060951 0.0 97.065483 7868.393555 97.069115 0.0 97.070023 0.0 97.07093 0.0 97.094521 0.0 97.095428 0.0 97.096336 0.0 97.097237 0.0 97.101776 43235.128906 97.107193 0.0 97.108101 0.0 97.109009 0.0 102.131149 0.0 102.132126 0.0 102.13311 0.0 102.137024 6194.662598 102.140915 0.0 102.141891 0.0 102.142868 0.0 107.077583 0.0 107.078636 0.0 107.079689 0.0 107.085999 28981.443359 107.091362 0.0 107.092415 0.0 107.09346 0.0 109.093163 0.0 109.094246 0.0 109.095329 0.0 109.101814 55206.929688 109.107086 0.0 109.108162 0.0 109.109245 0.0 111.109268 0.0 111.110374 0.0 111.111488 0.0 111.117043 23117.230469 111.122551 0.0 111.123665 0.0 111.124779 0.0 118.830666 0.0 118.831894 0.0 118.833122 0.0 118.838043 5980.381348 118.843094 0.0 118.844322 0.0 118.845551 0.0 121.091446 0.0 121.092712 0.0 121.093971 0.0 121.101562 75392.5 121.108978 0.0 121.110245 0.0 121.111511 0.0 123.108109 0.0 123.109406 0.0 123.110703 0.0 123.11718 12999.576172 123.122314 0.0 123.123611 0.0 123.124908 0.0 130.215561 0.0 130.216965 0.0 130.218384 0.0 130.224014 6205.864746 130.229675 0.0 130.231079 0.0 130.232498 0.0 132.083237 0.0 132.084671 0.0 132.086121 0.0 132.087555 0.0 132.101959 6563215.0 132.116318 0.0 132.117767 0.0 132.119202 0.0 132.120651 0.0 132.122086 0.0 132.12352 0.0 132.124969 0.0 132.126251 0.0 132.127701 0.0 132.129135 0.0 132.130585 0.0 135.105896 0.0 135.107391 0.0 135.108887 0.0 135.116333 47580.8125 135.125397 0.0 135.126877 0.0 135.128372 0.0 148.515579 0.0 148.517288 0.0 148.519012 0.0 148.525879 6396.411621 148.532806 0.0 148.534531 0.0 148.536255 0.0 149.120071 0.0 149.121796 0.0 149.123535 0.0 149.132172 30205.304688 149.140793 0.0 149.142517 0.0 149.144257 0.0 150.616699 0.0 150.618454 0.0 150.620209 0.0 150.627213 6081.058594 150.634232 0.0 150.635986 0.0 150.637741 0.0 151.137024 0.0 151.138794 0.0 151.140549 0.0 151.147598 10446.685547 151.156891 0.0 151.158646 0.0 151.160416 0.0 247.211273 0.0 247.214966 0.0 247.218658 0.0 247.240784 63770.585938 247.262619 0.0 247.266312 0.0 247.269989 0.0 265.215973 0.0 265.220062 0.0 265.224152 0.0 265.252838 119379.0 265.277679 0.0 265.281769 0.0 265.285858 0.0 282.476837 0.0 282.481323 0.0 282.48584 0.0 282.503845 6752.000977 282.521851 0.0 282.526367 0.0 282.530853 0.0 288.121582 0.0 288.126221 0.0 288.130859 0.0 288.149445 6488.95166 288.168091 0.0 288.172729 0.0 288.177368 0.0 325.91452 0.0 325.920074 0.0 325.925659 0.0 325.947998 7318.89502 325.970306 0.0 325.975891 0.0 325.981476 0.0 332.147156 0.0 332.152893 0.0 332.15863 0.0 332.18161 7188.026367 332.204651 0.0 332.210388 0.0 332.216125 0.0 350.278015 0.0 350.284241 0.0 350.290436 0.0 350.34021 530658.8125 350.389954 0.0 350.396179 0.0 350.402405 0.0 378.280334 0.0 378.287323 0.0 378.294281 0.0 378.336182 139971.171875 378.385223 0.0 378.392212 0.0 378.3992 0.0 396.252655 0.0 396.260132 0.0 396.267609 0.0 396.275085 0.0 396.282593 0.0 396.29007 0.0 396.349976 1172436.625 396.417328 0.0 396.424835 0.0 396.432312 0.0 424.235931 0.0 424.244202 0.0 424.252502 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340956 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2459) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340956 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340956 SCANS=2551 55.018326 1562.566162 55.054806 35053.105469 56.050018 7339.948242 56.05817 1054.339966 57.034042 19934.294922 57.070415 26200.904297 58.029282 2061.173828 58.065639 2422.830078 59.798168 1110.657959 60.044922 23574.021484 60.5233 1984.54895 60.524933 4430.867188 61.016788 978.403625 62.271877 1054.980103 65.836456 1210.431519 67.054665 48526.46875 68.058044 1494.917969 69.07029 148462.859375 70.065521 18486.537109 70.073563 8388.994141 70.632812 1010.894836 71.049591 2602.289795 71.085915 17008.636719 72.044769 4716.585449 72.081139 45759.492188 72.580154 1276.653809 73.084641 1588.855591 74.096802 1809.206299 75.044418 2279.443359 79.054512 15974.430664 80.049751 1774.381714 81.070145 90163.148438 82.065353 4798.105957 82.073532 5991.791504 83.049324 1481.446655 83.085777 67213.242188 83.088264 2339.063232 84.044655 5904.953125 84.080879 2169.636963 84.08918 4725.168945 85.028748 1603.907104 85.065071 7142.471191 85.101402 10874.597656 85.898598 1157.80835 86.075188 5818.987305 86.096626 3277818.0 87.093842 12911.072266 87.099922 185596.3125 87.10247 7179.021484 90.055008 4152.605469 91.054398 6540.181152 93.070038 30839.564453 93.958977 1110.4104 94.065254 1690.707397 94.073441 2243.619873 95.085678 107882.273438 96.04464 2230.384277 96.080978 4853.375977 96.089073 10139.880859 97.064972 6070.044434 97.10141 46455.558594 97.10437 2187.315674 98.060234 2626.808105 98.09668 1292.02832 98.104721 5055.741211 99.080704 4548.495117 103.039185 49701.554688 105.070175 8429.584961 106.065353 1261.817993 106.073326 2173.141357 107.085777 30993.578125 108.089188 1985.33728 109.101532 54354.148438 109.105286 1976.006592 110.06031 4903.330078 110.096802 1419.2771 110.104919 7576.693359 111.080765 9528.25 111.117149 14908.90625 113.071251 2052.570801 114.055466 8216.400391 114.09166 2313.140381 114.128242 1181.948608 118.086601 47670.425781 119.085968 5790.541992 119.08992 1433.44458 120.257507 1311.994751 121.101624 51299.441406 122.097092 1234.032959 122.105049 5626.410645 123.081131 2146.697266 123.117264 22274.582031 124.076469 1499.158813 124.120834 1487.80188 125.096527 5396.17627 125.133003 1968.737183 129.054916 8339.484375 129.584885 1074.700806 131.082062 6229.186523 131.086304 4416.250977 131.117874 1248.678833 132.102493 2050473.125 133.100891 6038.408203 133.105774 135005.953125 134.106674 8124.040527 135.081024 1978.70166 135.117355 44011.964844 136.120972 4777.273438 137.096481 1915.910156 137.132904 9511.313477 139.112457 4702.519531 140.07132 2129.942871 140.143753 2199.141113 141.139374 12911.217773 142.123199 45623.214844 145.101776 6955.84375 147.117493 7079.6875 149.132843 18017.724609 150.13652 2083.289551 151.148636 5684.674805 152.143738 1350.712769 152.151489 1514.315552 153.127777 2876.791016 155.085724 1516.221313 159.116562 1391.79834 159.149475 14771.679688 161.132965 1628.830444 162.128418 3884.870361 163.148026 8550.623047 164.143906 7721.812988 165.164062 4725.505859 168.174988 22902.703125 169.101379 1981.172974 169.178452 6587.819824 171.117447 1321.291626 173.096619 20275.734375 174.09964 1312.446411 177.164474 5036.757324 179.180084 2125.564209 180.138992 2650.307617 181.142181 1697.696899 181.170929 2145.869629 182.154465 4881.787598 182.174042 1568.348267 182.191071 2315.497559 183.117859 2226.666748 187.112427 13387.473633 188.115768 1525.607666 191.180038 1723.204102 192.421417 1147.317261 195.186569 2161.765625 197.133209 1705.11731 198.149857 14346.756836 199.112717 1734.304077 199.153549 8264.226562 208.153412 1623.143311 209.133087 2086.126953 211.112396 7382.554199 213.127777 5209.362793 223.148422 1150.258423 224.184402 1364.039795 225.127686 9812.74707 226.180588 2242.321533 227.14386 2471.474121 227.920868 3652.36084 234.149216 1748.394531 237.221756 1597.756958 243.426727 1404.731201 245.227325 2066.419434 247.242508 12430.682617 248.246902 2184.008545 249.163544 1762.186768 253.159103 2873.052246 256.191711 2694.101318 257.642761 2219.728271 260.448151 1247.068237 261.259247 1716.099731 265.252869 16219.706055 266.256042 4541.310547 267.175079 2282.281738 272.128174 5458.903809 278.249084 1321.838989 278.284607 36299.535156 281.295227 12529.586914 282.27951 35110.117188 283.282562 2733.621826 284.223114 1576.05481 289.235626 2717.54248 290.248199 5515.245605 299.306122 6594.489258 304.263763 1888.394775 305.257996 15325.963867 306.262634 37984.316406 306.279877 18993.957031 307.247009 2090.233887 307.264648 4502.407227 323.268707 24573.898438 324.273376 57245.078125 325.277374 6313.282227 333.262207 5301.151367 335.271179 1725.859863 338.270447 4497.167969 340.284271 1492.59436 341.072021 1231.637451 341.289001 5044.047363 342.291992 1569.364868 347.269958 5450.362793 348.273041 11691.362305 350.288208 2342.880371 350.342194 64098.558594 351.273499 2441.006836 351.345703 17789.582031 352.249176 2037.426636 353.282135 1497.154907 354.283508 5497.693848 356.31662 2302.697998 360.273254 2809.02417 362.270905 2112.606689 365.280243 7423.546875 366.284058 33316.046875 367.288513 2688.52002 378.283142 1576.749756 378.337555 5943.713379 379.299286 10085.124023 385.348114 1372.337402 396.294006 6601.888672 396.347961 32580.955078 397.311279 5969.476074 397.351349 14061.65332 397.378967 4826.729004 398.253693 5056.536133 398.327393 6548.982422 END IONS BEGIN IONS TITLE=CCMSLIB00016340957 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2459) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340957 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340957 SCANS=2552 81.07048 50547.425781 83.08606 46794.820312 86.096893 4679925.5 89.37294 6752.97998 93.070877 8963.847656 95.085785 73848.1875 95.221756 5974.601562 97.065071 8287.431641 97.101669 43453.746094 102.137138 6219.062988 107.085571 30431.710938 109.101501 56687.777344 111.117027 23121.332031 118.837952 5987.109863 121.101318 76318.375 123.116646 13570.810547 130.224442 6332.29248 132.101837 6576648.0 135.116623 48182.167969 148.526306 6485.069336 149.132095 30223.025391 150.627121 6084.847168 151.147873 10517.930664 247.241714 65130.492188 265.252045 120944.71875 282.503815 6752.109863 288.148865 6512.217773 325.946533 7475.650391 332.179962 7323.224609 350.341187 535199.375 378.335938 140021.59375 396.346588 1240717.875 END IONS BEGIN IONS TITLE=CCMSLIB00016340958 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.246) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340958 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340958 SCANS=2553 53.901131 775.227295 55.054817 17701.667969 56.050022 5440.431641 56.714382 820.483582 56.979168 1244.30481 57.034096 12905.746094 57.070431 13411.837891 57.484531 753.215027 58.029282 1033.240601 59.35347 801.351746 60.044918 11048.089844 60.523438 2184.016357 60.52491 2556.628174 61.320423 845.435913 62.89415 832.750977 65.239868 853.197449 67.054688 36224.863281 69.070312 73379.859375 70.065544 14085.017578 70.073616 4171.508301 71.049576 1595.730713 71.085953 12816.504883 72.04483 3973.219238 72.081169 17526.107422 73.065323 1288.003052 74.096748 1771.13855 74.810997 863.637329 75.044411 2097.897705 79.054581 8186.26709 80.04998 1187.647705 80.133972 1344.228882 81.07019 50923.609375 82.065491 1873.884521 82.073479 1422.659546 83.049484 998.546814 83.085815 40293.640625 84.044617 1408.058472 84.089226 1692.626099 85.028656 1638.418823 85.042496 918.881226 85.10141 4745.880371 86.096672 2014865.0 87.09391 7953.825195 87.100006 105423.820312 91.054428 1718.560303 93.070107 17798.195312 94.073555 1527.332031 95.085754 58451.472656 96.044685 1104.09082 96.080826 996.016235 96.089134 5156.504395 97.065056 3768.683105 97.101479 29912.90625 98.060181 989.157043 98.104774 1793.767456 99.080719 4075.354248 99.797882 878.370117 100.075935 99435.757812 101.07933 4835.842773 102.859161 936.728333 103.039284 28697.21875 105.070351 1343.049927 105.469139 954.033691 106.065399 5348.817383 107.085884 16524.050781 109.101555 33525.464844 110.104782 3561.456787 111.081001 1656.918701 111.117325 9539.578125 112.120346 1077.839478 113.000137 1093.820801 113.096443 1489.962891 114.055428 4422.407715 114.091805 2052.224121 115.075752 17495.025391 117.070381 1546.73938 118.086708 14360.390625 119.085899 2354.358398 121.101662 27364.056641 122.10498 2317.381836 123.080833 1439.02002 123.117264 9733.956055 124.075928 981.016663 124.12075 1199.704346 125.096687 1576.720703 125.132919 1673.026123 129.055099 7587.008789 131.082214 4220.101074 132.102539 1433348.0 133.100815 3810.807861 133.105835 91358.484375 134.10675 2331.870361 135.117401 28073.701172 136.120941 3634.528809 137.133102 6905.969727 137.29425 1212.330322 139.112686 1185.742676 140.143936 4322.47168 141.139282 10119.374023 142.123245 45338.25 147.117462 2358.350098 149.133026 12273.422852 151.148666 4934.290039 159.11702 1291.147705 159.149628 15692.28418 162.457886 1164.531006 163.111847 1658.575195 163.148453 5660.641113 164.143875 2291.238525 165.164154 4682.420898 168.17514 13430.407227 173.096756 6090.425781 173.134018 1128.526733 175.148773 1262.986328 177.164261 990.903625 182.190781 1789.812012 187.112503 3760.10791 191.180084 1361.407471 196.17041 1216.942017 198.149658 3812.257812 199.113495 1245.111206 199.153656 1298.147461 201.399368 986.084717 211.112793 1740.363159 220.446259 942.237488 225.128052 1810.713745 226.179855 999.091675 227.922287 5424.269043 245.226562 1192.952271 247.242279 9752.731445 256.191132 2306.375 257.643005 2822.569092 265.253113 15143.892578 266.25589 1921.380127 267.175171 1043.928345 272.128906 9688.463867 273.131866 1421.459106 278.269348 1538.956665 278.284729 34690.210938 281.295685 12492.638672 282.279694 32196.931641 283.282623 1795.646729 284.223175 2079.25708 299.30661 7958.603027 302.396423 1058.726074 305.259155 5031.331543 306.262421 16756.041016 306.279694 21230.902344 307.266296 1337.129395 310.310211 1177.862549 323.268555 8238.84668 324.273376 23749.179688 325.275452 1404.986938 341.288727 2016.977905 348.273956 7706.405273 350.269867 1504.388672 350.342407 47306.953125 351.273407 1591.690796 351.345001 13870.207031 354.284088 1540.121094 355.286957 1100.60437 360.271942 1123.359619 365.280701 2106.191895 366.283691 12214.548828 367.286713 1299.519287 378.338074 4637.226562 379.299438 2014.504272 380.31601 1200.53186 383.191498 1044.674072 396.199646 1472.271484 396.348053 30291.091797 397.309875 3584.644775 397.350708 13489.883789 397.379303 4733.435547 398.326935 9928.612305 END IONS BEGIN IONS TITLE=CCMSLIB00016340959 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.246) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340959 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340959 SCANS=2554 55.054649 6306.494141 57.070202 6636.412598 59.060749 2824.973389 60.081276 1644.717529 60.52393 1270.676025 67.054543 7923.470703 69.070122 28637.878906 71.08577 2514.719238 79.05439 1418.179077 81.07 16575.146484 83.085556 11784.980469 85.028465 27890.054688 85.075951 6126.916504 85.101227 2416.210205 86.096443 633631.125 87.09198 1487.375977 87.093727 1356.921509 87.099731 35688.914062 93.069786 6494.528809 95.085564 20811.300781 96.088783 1628.080444 97.064507 5305.098633 97.101059 7719.742676 100.075745 1377.684814 101.207756 1231.037476 107.085518 5335.729492 109.064827 6740.192383 109.101067 12441.473633 111.116776 2582.760742 112.087029 1591.151001 121.101234 11751.453125 123.116562 2089.404785 125.096451 1387.814209 132.102051 428932.21875 132.995514 1331.513062 133.097687 1421.728271 133.105713 31204.908203 135.117172 11714.825195 145.014755 1102.993042 147.011597 1168.002563 147.117523 1693.770996 149.132568 4518.331543 155.012329 1125.539673 159.117371 1295.125366 160.990005 1666.007324 163.147278 1325.759766 173.133331 1274.391724 174.990128 1319.894043 175.006241 2490.242188 175.1483 1447.719971 176.985336 6668.9375 179.001022 1876.697754 189.005875 1762.147583 191.000534 5689.234375 193.017334 1354.883057 205.016129 2490.184082 237.378418 1307.678101 245.081314 1107.89917 260.561493 1301.878418 265.251923 2189.803223 272.126068 1978.613159 285.220856 1711.459351 332.183014 1882.809204 333.171051 6236.412598 337.180939 5072.332031 350.188293 1762.022339 350.340454 13169.25 351.183228 5066.136719 351.344635 4496.917969 355.192505 1911.014404 379.297668 1437.973755 381.336578 1364.844849 396.34726 7679.036621 397.248749 1462.883911 397.301453 2305.762939 397.347992 7391.870117 398.325134 8585.665039 399.442688 1170.884277 END IONS BEGIN IONS TITLE=CCMSLIB00016340960 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.246) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340960 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340960 SCANS=2555 51.240284 978.015137 54.693733 954.123413 55.054695 7909.529785 56.049843 1719.902832 57.07029 8115.62793 60.523792 2566.331543 67.05455 14668.123047 67.270584 1164.262207 69.070152 36056.96875 70.065536 1841.449585 70.073257 1649.676392 71.085854 4793.499512 73.034462 1062.568237 79.054352 2578.987305 81.069954 18960.859375 83.085564 15346.818359 84.088676 1820.520264 85.028252 6379.391113 85.07608 4972.88623 85.101181 1765.385132 86.096458 988026.375 87.093857 3063.628662 87.09967 59398.46875 88.103485 1382.974365 93.069794 8015.63916 95.085541 24449.753906 97.06501 2274.249756 97.101105 12429.916016 107.085464 6230.581055 109.101051 12405.024414 111.080551 1520.656006 111.116829 2962.363281 118.967781 1649.205444 121.101234 15070.430664 123.116844 5634.693848 125.096184 1550.736816 132.102097 695650.4375 132.995605 1874.825073 133.105606 52369.53125 135.116852 13843.255859 140.117828 1327.255737 144.610901 1291.519043 149.132751 4809.116699 151.148605 2178.151123 156.278931 1210.533813 160.990265 2569.165527 161.131927 1401.388794 173.096649 1243.477783 174.990173 2761.559326 175.00618 2408.530273 176.98555 2710.485596 179.000961 2886.226562 191.001221 5821.209473 205.015305 1210.551758 247.241379 3013.770508 256.113037 1481.198242 264.689758 1317.467651 265.25174 6693.072754 272.126831 5383.584961 315.160614 1808.366821 332.178101 1410.165405 333.174286 8733.267578 350.193939 1376.311646 350.340973 21427.970703 351.182892 5476.82373 351.344482 9392.766602 352.186188 1201.564087 355.193115 1989.213623 379.299896 1546.970947 386.324921 1309.746094 395.350739 1461.710938 396.348175 15530.241211 397.348938 6158.503418 397.937866 1232.976074 END IONS BEGIN IONS TITLE=CCMSLIB00016340961 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.246) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340961 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340961 SCANS=2556 69.07032 252.0 79.058014 151.0 81.069283 242.0 83.085419 418.0 86.09655 6688.0 87.100395 327.0 91.055611 107.0 93.069633 140.0 95.08551 448.0 97.102959 230.0 107.083946 385.0 109.100632 386.0 121.100891 784.0 123.113541 103.0 132.101486 7089.0 133.104431 445.0 135.115891 473.0 136.120132 119.0 139.111099 108.0 149.130737 341.0 165.162079 121.0 167.141693 106.0 247.240845 273.0 265.253204 339.0 350.337555 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340962 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.246) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340962 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340962 SCANS=2557 70.500511 1502.405273 81.070068 3847.116943 83.085724 3089.784424 86.096565 91646.460938 89.382019 1288.598145 93.069847 3401.373779 95.085739 3698.481689 97.065384 1386.327881 100.672104 1578.382935 107.085892 2172.116943 121.101379 4338.857422 132.101944 51883.574219 132.111938 2500.373291 135.116653 1733.685181 136.458649 1460.764648 162.766937 1473.109375 287.115326 1794.659668 350.342438 2063.624268 356.602234 1714.079346 396.346069 6410.348633 END IONS BEGIN IONS TITLE=CCMSLIB00016340963 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2461) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340963 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340963 SCANS=2558 52.328842 874.329163 52.790848 886.169983 56.293423 1040.262817 58.231281 859.655334 58.451897 885.492615 61.638672 848.276794 62.18346 878.542847 86.096695 15791.375 127.83857 1177.408447 132.102158 11381.702148 222.946396 1258.828247 240.578598 1328.837402 295.098267 1349.275024 320.68338 1225.616089 335.166534 1387.799316 337.181732 1754.246582 355.191315 1902.407837 365.308594 1313.745483 END IONS BEGIN IONS TITLE=CCMSLIB00016340964 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2461) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340964 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340964 SCANS=2559 54.245972 2017.758423 55.054688 5693.740234 57.070347 5740.188965 58.233448 2146.327881 60.203373 2023.558716 67.054672 14902.729492 69.070343 17893.472656 71.08596 8125.12207 79.054688 4345.339844 81.07019 20270.818359 83.085754 12683.182617 86.085762 3834.758057 86.096626 661943.9375 86.10733 4322.661621 93.069984 6533.803711 95.085495 23482.492188 97.101219 5440.03125 99.080406 4569.993652 100.647301 2697.144775 104.529427 2597.327148 107.085335 6765.828613 109.101318 10033.196289 111.081421 2860.894531 115.598991 3017.872314 121.101654 13332.998047 123.116997 4090.216553 131.280182 2473.554443 132.102066 474422.53125 135.116867 11986.770508 149.132843 4728.161133 149.198425 2711.273682 151.111526 4409.771973 163.148041 2806.276855 176.108078 2532.420654 179.143387 17104.498047 181.945877 2483.075195 183.315094 2793.043457 202.229324 2752.170654 247.244781 2769.906738 273.711945 2573.204346 277.215942 18232.777344 287.704193 2698.69873 290.760223 2682.437744 316.381744 2776.047607 350.34082 8039.100098 351.289551 4127.099121 396.347931 8647.143555 END IONS BEGIN IONS TITLE=CCMSLIB00016340965 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2461) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340965 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340965 SCANS=2560 70.840622 12828.773438 71.049484 16649.871094 71.085892 48756.265625 79.054588 206648.734375 81.070137 581510.5 83.04908 23476.464844 83.085815 371353.84375 85.065369 17843.146484 85.101387 42598.039062 86.096649 23451698.0 91.05426 30609.449219 93.069977 281217.96875 95.085701 575899.625 97.065186 78904.96875 97.101418 257870.09375 100.826378 16276.212891 103.587654 13486.397461 107.085632 174436.078125 109.101334 275979.9375 111.080818 34689.160156 111.117279 92234.4375 121.09259 21306.501953 121.101326 442336.5625 123.117004 54931.933594 125.095963 19340.236328 132.102081 13571704.0 135.116882 319633.84375 137.132706 44654.992188 139.111359 18972.722656 149.132812 147935.015625 151.149384 18520.027344 153.12825 19338.779297 163.148697 31121.242188 164.88356 13588.097656 171.486038 16389.998047 180.520065 13550.473633 201.797775 15723.818359 203.52066 16010.455078 205.551208 17536.814453 247.242691 155175.375 265.253082 183323.5 280.63855 14502.851562 284.658051 15102.875977 310.662537 14371.836914 350.342621 624335.125 354.6651 14874.047852 378.339722 71073.15625 396.348145 680354.25 END IONS BEGIN IONS TITLE=CCMSLIB00016340966 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2461) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340966 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340966 SCANS=2561 70.065849 2422.37915 70.073608 2920.218506 70.588104 1412.830078 71.049461 1841.844482 71.08596 7896.791992 72.081177 70856.070312 72.256721 1772.281372 72.438477 1515.557983 75.213882 1307.268799 79.054527 21759.685547 81.065361 2144.040039 81.070168 43197.636719 83.049088 2329.743896 83.085815 30208.476562 84.081032 21463.761719 85.101532 5049.928223 86.09668 923546.375 91.054527 7845.52002 93.070099 33623.964844 95.085732 42432.097656 96.089188 1912.756104 97.065079 9996.384766 97.101395 16601.996094 105.069969 4591.710938 107.085686 24079.306641 108.088959 1986.909302 109.065758 1543.99939 109.101349 25923.259766 111.080582 7660.654297 111.11692 5002.164551 112.07547 2769.713135 118.086395 49701.972656 118.462509 1548.358887 119.085556 4793.616699 121.101402 49666.453125 123.117088 8309.665039 125.09716 1530.710815 125.133095 1916.172485 128.070724 17220.583984 128.143723 1877.179321 131.085663 2523.613037 132.102112 527752.8125 133.101517 6538.369629 134.104462 3048.050293 135.080109 1843.848022 135.116898 33646.03125 137.132339 3572.859375 139.111816 2100.156006 143.085571 2375.469727 144.17482 3719.234863 145.101456 2724.682617 147.116959 5177.115234 148.120651 1848.63623 149.132751 10600.137695 156.174957 6067.189941 157.101151 3191.788086 159.117294 5129.33252 161.132645 4414.33252 163.148254 5135.522949 165.163681 3978.171631 169.142563 1974.829102 171.11702 3009.470459 173.13266 2302.649658 175.149048 2139.415039 177.164963 1770.966919 184.206329 3162.121338 189.16362 2277.515869 232.576126 1826.555298 240.013245 1706.956543 247.242111 13319.354492 254.198395 3119.607178 256.213684 1851.920776 256.299622 6952.169922 265.252899 5092.861816 282.316559 2864.034668 284.301086 2990.474121 284.331329 15034.216797 336.326691 9061.344727 350.342346 34558.519531 354.33667 6479.91748 355.28125 7062.493164 364.321381 19447.488281 378.334564 8106.734375 396.346802 148091.71875 396.456757 164445.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016340967 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2461) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340967 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340967 SCANS=2562 54.354721 783.521423 55.018345 767.750366 55.054855 8244.59668 56.050056 3571.685791 57.034065 25959.736328 57.070435 11598.722656 58.029327 1776.031982 58.065678 1332.347534 58.073769 672.935486 58.904865 713.224365 60.044937 23329.703125 65.679131 771.827209 67.054672 17596.070312 69.070297 30875.072266 70.065521 20031.355469 70.073708 1060.447388 71.06881 708.494446 71.085922 9710.112305 71.312134 754.467712 72.044762 7783.236328 72.081192 3402.959229 74.060318 762.688843 75.026543 841.653564 75.044434 6577.168945 79.054535 7465.201172 80.049896 1318.152832 81.070152 36628.820312 82.065498 1607.676392 82.073448 1028.489136 83.049286 843.552612 83.085785 20478.021484 84.044586 2040.487305 84.081009 3132.326904 84.089104 1508.139404 85.064995 1377.093872 85.101608 2513.216553 86.096649 259626.546875 87.099968 16835.535156 87.31105 857.00116 88.112305 3575.739258 89.060074 874.854675 91.054337 1622.402344 93.070099 11600.172852 94.065178 1154.124023 94.07357 1364.012695 95.085709 38435.878906 95.809341 721.462952 96.089149 1869.619751 97.065041 4211.30127 97.101418 17998.025391 97.316765 829.596375 98.060158 1534.286133 98.104744 1868.2677 99.044388 1474.965088 100.075951 1761.609863 103.039246 60960.109375 103.969902 784.353149 105.070183 5863.277344 107.049995 926.365906 107.085754 11348.025391 108.594353 752.442871 109.10157 24089.677734 110.060646 3467.586426 110.097054 1118.473389 110.104828 1194.809814 111.080742 1926.500488 111.117302 5680.425293 113.000175 11058.357422 113.059929 908.983521 113.071388 1718.376831 114.055466 8152.449219 114.091644 1120.905762 118.086823 1308.815186 118.592316 828.644531 118.891731 765.3797 119.085999 4590.01416 121.101639 13097.87793 122.599808 848.031921 123.081001 1679.444702 123.117264 10037.331055 125.096596 3101.191162 128.071228 3051.296631 129.055145 12626.00293 131.082031 10423.045898 131.086227 1580.987793 131.118744 1058.22522 132.102539 185758.109375 133.101532 3511.89917 133.105911 12031.445312 135.117508 11220.334961 137.096664 1265.862793 137.133179 3620.960449 139.79657 851.957092 140.071243 1138.345337 140.143906 13718.505859 141.139328 19338.65625 142.123215 56271.300781 143.086288 1041.632568 143.126465 1475.169556 145.101852 3980.066895 147.117477 4527.002441 149.132874 5368.612793 150.127792 1069.700928 151.148483 1714.717163 154.131302 803.104431 157.101364 1648.00061 159.117111 4190.921387 159.14949 16052.124023 160.132889 892.668945 160.15274 1196.964111 161.13269 1118.72229 163.148178 3891.932129 164.143921 4149.158691 165.09111 959.863159 165.163986 1146.582153 168.175049 17262.554688 169.026367 9549.59082 170.030014 1323.454102 173.096924 6052.943848 173.132904 1436.098755 175.148926 1548.614868 180.138565 1428.921387 182.154541 1684.335938 182.191147 1298.670898 185.133057 1090.827271 187.112427 1655.316284 187.148361 1051.355225 191.108337 956.419434 192.175797 1899.153564 193.196335 977.481079 198.149704 1854.398804 199.112991 1482.141968 199.152908 1053.908447 210.185913 5140.600586 211.112732 1865.162842 225.127884 1615.550659 253.160156 1439.674438 256.191132 7014.089355 265.21701 877.389221 267.175568 1207.952393 278.284729 63102.839844 281.295349 13183.932617 282.279633 44110.667969 282.296143 1271.384033 283.282898 6033.81543 284.222198 5805.832031 288.26944 1380.58313 299.305511 8069.89209 300.830872 932.942139 305.260529 1032.320801 306.262756 4704.568359 306.279358 26513.164062 310.310059 858.082703 314.124176 839.217468 322.274292 932.946472 323.271362 3956.449219 324.273651 7916.040039 333.262268 1484.116089 335.183563 797.432678 341.288452 1447.035645 348.27298 3273.288818 350.342957 6169.496094 351.272461 1029.823364 355.263397 850.341003 361.200348 1038.290771 366.282745 6940.313965 367.720398 1019.922485 379.298523 1492.584229 379.368835 972.68927 380.316467 1207.493286 395.314606 3416.942139 396.252441 1130.894531 396.316742 11647.605469 396.347748 3655.139893 397.311371 1982.289673 397.350067 1816.014893 397.379395 5437.849609 398.254944 1076.282227 398.304352 791.992859 398.327209 11752.033203 END IONS BEGIN IONS TITLE=CCMSLIB00016340968 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2461) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340968 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340968 SCANS=2563 75.637932 1354.013916 76.496407 1491.986084 85.557861 1446.588379 86.09655 89363.046875 93.121521 1621.8396 95.085968 1815.696411 100.069176 2892.338623 100.075745 88772.335938 109.278252 1416.840454 115.0756 19780.710938 121.785698 1491.358765 132.101944 81740.914062 167.710526 1563.402466 184.654984 1698.742554 270.311188 1739.257568 339.394135 1811.597778 350.341156 3665.629639 396.345642 3509.924805 397.279785 2029.266235 END IONS BEGIN IONS TITLE=CCMSLIB00016340969 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2461) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340969 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340969 SCANS=2564 72.081245 5577.314453 73.72213 1143.459717 79.054596 2494.255127 81.07016 5655.254883 83.085815 4268.091797 86.096649 104760.835938 93.070038 4330.530762 93.105553 1365.918457 95.085655 4746.763184 97.065125 2192.401367 97.101265 2386.220215 107.08564 2469.759766 109.101685 3682.608887 111.005333 1684.0448 118.0867 3936.926758 121.101318 6820.169434 123.042244 2192.448975 123.117012 2307.530273 132.102127 65344.839844 132.112198 3102.062744 135.117096 3755.214111 149.132462 2055.684814 193.904221 1381.426758 193.921219 1371.295532 209.078308 1763.844238 230.842636 1367.119385 246.067642 1421.981323 247.243912 1838.527222 347.92749 1365.175293 350.342316 3600.552246 354.337555 1799.582764 396.296387 2879.030273 396.348602 15646.123047 397.142303 1761.212524 397.186951 3260.442139 END IONS BEGIN IONS TITLE=CCMSLIB00016340970 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2462) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340970 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340970 SCANS=2565 55.054733 1992.230591 57.070328 3273.687012 67.054527 3498.437012 69.070282 8312.441406 78.395004 1822.975464 81.070152 7048.40918 82.982582 1949.762451 83.085739 4860.804688 83.94783 1741.156982 86.096565 231253.140625 93.069633 2415.47876 95.085594 6883.626953 97.065208 1952.938232 97.101158 3120.226074 98.293633 2070.189209 107.085739 4229.271973 109.101227 6092.425781 121.100861 4685.450195 132.101959 153507.171875 135.116882 5662.338867 159.116425 2028.568481 162.623993 2014.399658 217.178574 2090.082764 278.322632 2023.016479 350.340698 7573.543457 393.843689 1931.624878 396.343109 6067.700684 END IONS BEGIN IONS TITLE=CCMSLIB00016340971 PEPMASS=396.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2462) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340971 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340971 SCANS=2566 50.578949 843.978027 55.055008 1722.995728 57.070774 1396.285156 67.055077 4419.159668 67.277084 964.872437 67.299858 980.232727 69.070137 11072.633789 69.244225 1005.501038 71.086327 1484.356445 81.07074 6325.563965 83.08625 4815.072754 85.029083 1014.355835 85.076485 1481.859375 86.096504 263436.0 87.099739 15983.885742 93.07048 2487.661133 95.085754 9010.744141 97.066254 1201.835327 97.102173 4262.547363 104.728577 1108.153687 109.102089 4289.114746 117.80423 1252.093262 118.968369 2277.241943 121.102516 4511.300293 123.117729 1576.511963 132.08812 5304.180664 132.102158 172000.265625 133.10585 12933.59668 135.118118 2615.962402 149.133636 1216.996216 160.991287 1248.302734 171.050095 1361.465332 173.012787 1671.476929 174.992905 1977.941528 175.008453 4885.850586 176.987808 6385.976074 179.002975 1668.077393 179.567429 1004.435791 183.049805 1119.209595 189.008179 1744.876343 191.004028 4835.437012 211.079987 1299.966675 272.127045 9314.726562 273.134003 1503.342529 301.088928 1428.621216 315.162567 1223.135986 325.116241 1240.427856 332.186737 1867.818481 333.177612 4631.165039 337.18631 1330.737183 350.345978 1605.225342 351.191132 4893.149902 363.329529 1800.426025 369.197266 1403.829468 396.353546 1572.903198 398.912567 1350.711182 END IONS BEGIN IONS TITLE=CCMSLIB00016340972 PEPMASS=396.349 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2466) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340972 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340972 SCANS=2567 51.851803 906.291077 55.054707 1160.399292 55.223156 1111.620239 57.070324 1314.558594 67.054649 2709.745361 67.617142 1017.885803 69.070251 5255.391602 70.424004 1126.929199 81.070236 3332.6604 84.388412 1142.213501 86.096619 143413.5625 89.696335 1174.687988 95.085464 3924.501953 97.467033 1411.383789 106.923012 1379.7323 109.10096 1772.052246 121.101234 1579.391602 125.497078 1233.189453 132.10202 91529.210938 149.132904 1418.588013 157.064499 1531.172363 179.706375 1401.141357 186.68692 1140.260376 328.232086 2532.632324 350.342194 1967.820312 358.254364 1426.110718 396.340912 4326.51123 408.365173 1601.356567 END IONS BEGIN IONS TITLE=CCMSLIB00016340973 PEPMASS=396.349 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.2467) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340973 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340973 SCANS=2568 79.055321 116.0 81.071083 185.0 83.085281 247.0 86.096825 2077.0 93.07132 91.0 95.085381 211.0 97.064781 113.0 97.10183 123.0 100.075996 86.0 101.061302 79.0 109.10276 114.0 121.062302 122.0 121.100189 256.0 123.040932 230.0 123.080063 186.0 123.11898 144.0 127.111473 85.0 132.102234 1899.0 133.105392 177.0 135.117325 131.0 137.060318 143.0 137.095154 129.0 137.131836 81.0 139.112381 131.0 149.130615 189.0 159.118088 77.0 163.074051 97.0 163.111938 103.0 165.090759 88.0 167.992584 191.0 179.068069 132.0 179.104858 154.0 181.047424 82.0 181.084869 167.0 184.072464 216.0 189.002777 104.0 191.027664 77.0 191.068359 85.0 193.083084 192.0 195.097427 140.0 207.102814 151.0 207.134613 146.0 209.079285 1077.0 223.09343 339.0 225.073486 80.0 235.096573 122.0 235.132782 96.0 237.107956 330.0 251.088379 130.0 251.126114 168.0 264.26593 91.0 265.258667 114.0 267.120636 265.0 279.120819 113.0 307.14682 80.0 326.311157 78.0 337.121338 95.0 339.144073 91.0 339.222626 98.0 365.145966 82.0 394.301666 143.0 395.232819 124.0 395.306519 122.0 396.211517 142.0 396.262573 120.0 397.184662 221.0 398.19574 105.0 399.19986 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340974 PEPMASS=396.349 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:1 (delta mass:264.247) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h18-19,21-22H,4-17,20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=IGCDEGQTDJDYMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340974 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340974 SCANS=2569 52.987228 1178.162231 55.054615 6427.931641 56.049797 1006.938293 57.070221 4405.297363 60.523952 1168.5354 62.553719 975.383301 67.054451 9666.088867 69.070221 23292.460938 69.776749 1245.519775 71.085785 4401.692871 71.538956 1141.594238 79.054222 1479.095459 79.645264 1023.03894 81.070122 13453.886719 83.085655 13669.239258 86.096466 629500.375 87.094124 2217.795898 87.099709 36905.003906 87.820061 998.317444 93.069717 5159.427246 95.085472 15787.383789 96.088264 1661.781372 97.101311 10291.904297 105.209091 1354.694336 107.085701 5137.791016 109.101402 9609.722656 111.116859 1918.445923 116.984756 1237.681763 118.967361 4172.768066 118.980179 1227.289429 121.101303 7016.668457 123.11692 2233.15625 132.102066 408538.71875 132.995132 1106.363892 133.105591 30169.179688 135.116852 6795.244141 140.276871 1224.464355 147.01123 2748.511719 147.117203 1182.907471 149.13266 1647.30603 159.011017 1311.141724 160.990601 2532.05127 163.148239 1100.37793 169.031158 1500.169678 173.010574 1624.623535 174.990387 2401.835205 175.005966 7976.881348 176.985214 9246.728516 177.005219 2234.592041 179.00148 5486.77832 183.048645 1390.156128 187.005508 1367.357544 189.022064 1646.544312 191.000916 11457.289062 193.017242 1561.621338 201.023285 1292.87561 205.017181 2240.050781 211.080841 1211.234131 243.067978 1460.116821 265.250092 2339.793457 315.161377 2789.056641 332.179871 4412.894531 333.171997 11441.761719 337.180542 4736.600098 350.191772 1716.0 350.341309 13888.625977 351.184082 6946.842773 351.342468 4501.183594 355.191895 2190.614502 356.187561 1178.844238 369.193542 1777.957886 396.344757 8977.02832 397.349487 2461.499512 END IONS BEGIN IONS TITLE=CCMSLIB00016340975 PEPMASS=397.306 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Asparagine-C18:1 (delta mass:264.2452) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C22H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-19(22(27)28)18-20(23)25/h16-17,19H,2-15,18H2,1H3,(H2,23,25)(H,24,26)(H,27,28) INCHIAUX=LPSKRFKMKYKAPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340975 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340975 SCANS=2570 57.070488 2628.945312 62.357407 2487.172607 67.055244 2391.673096 69.674416 2362.632324 70.029457 5051.763672 73.277634 2331.398193 75.869652 2263.247314 81.070122 2440.858643 83.086182 3947.040527 87.055847 23813.787109 88.039856 42957.011719 95.086273 3773.667236 116.034866 3271.933594 131.694275 2479.646973 133.06102 43353.460938 159.044479 2584.081787 161.109543 2708.252441 165.966187 3428.381348 252.597931 2735.491455 263.403778 2737.528809 380.278839 13230.592773 397.236145 4585.143066 421.432556 2774.470459 END IONS BEGIN IONS TITLE=CCMSLIB00016340976 PEPMASS=397.321 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C16:1 (delta mass:236.2137) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h14-19,22,28H,2-13,20-21H2,1H3,(H,27,29) INCHIAUX=CVUJPWBKEOIMGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340976 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340976 SCANS=2571 52.770966 960.181641 54.427376 941.465271 55.05476 4839.590332 57.070316 5780.227539 58.250969 1119.246094 67.054604 5704.729492 69.070213 8783.449219 69.143074 1070.960815 70.065475 1369.927856 71.086105 5543.203125 71.427513 1076.62854 75.044586 1291.901001 79.054214 1723.849365 81.070015 10895.606445 82.980461 1060.438599 83.085602 9789.362305 85.101326 1244.829712 86.060226 2582.618896 93.07003 5774.46582 95.08564 14790.548828 97.10144 8579.516602 99.080452 1396.460327 100.075745 37465.445312 101.060051 2029.432007 105.070137 1857.807861 107.08519 1446.15625 109.101151 13562.421875 111.117027 2971.218994 113.000031 2718.944092 114.090828 1726.161865 115.964546 1449.555054 118.086266 2117.022217 119.085571 1234.781982 121.101089 7641.277344 123.117081 7150.36084 125.096474 1635.324219 132.065674 15709.887695 133.10141 1434.931763 135.116989 7390.51709 137.132645 3052.891357 143.073288 1515.448364 144.080948 379469.8125 145.084229 17166.792969 145.101303 1589.090088 147.116058 1278.934692 149.132141 2628.821777 151.148376 2781.340332 154.634033 1447.441895 159.11673 1545.392578 161.107391 41652.710938 162.111847 1306.494019 163.149017 1820.589844 263.239044 1519.387207 267.193604 1774.587891 277.817841 1259.429077 354.234894 1555.549683 361.310516 4980.124023 363.325684 2210.724609 378.300598 2006.21582 379.315918 2362.509033 380.296478 8850.889648 381.338562 1423.562378 384.242615 1913.756226 396.28775 9114.851562 397.271149 7797.035645 397.321289 26950.660156 398.323425 2490.539551 END IONS BEGIN IONS TITLE=CCMSLIB00016340977 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C17:1 (delta mass:250.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C23H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22(26)25-21(23(27)28)18-16-17-20-24/h15,19,21H,2-14,16-18,20,24H2,1H3,(H,25,26)(H,27,28) INCHIAUX=REGSYRYOTXMHBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340977 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340977 SCANS=2572 50.885796 2117.636475 53.039074 2182.634277 55.054783 15366.06543 56.049911 13112.485352 57.070328 10094.94043 60.081081 3484.676514 63.356026 2321.625244 64.848572 1959.981689 67.054527 32559.15625 69.070198 40356.085938 70.065231 5968.835938 71.049393 2555.04834 71.085838 6339.79541 75.15374 2195.371094 77.101227 2436.497559 79.054512 11897.236328 81.069992 39874.792969 81.0811 2193.842529 83.08564 27944.5 84.080887 1721786.0 84.874023 2138.66626 85.028374 21397.890625 85.064873 9110.1875 85.101105 3772.029785 86.032074 2617.203613 86.096504 2692.650879 91.054237 5924.750488 93.069695 16857.123047 95.060204 2635.796875 95.085495 34953.15625 96.089043 2729.634033 97.064613 3895.115967 97.10112 23180.716797 99.044075 2695.122803 101.107254 34533.015625 102.091141 7800.574219 105.069962 8859.804688 106.072937 2815.614746 107.085617 12426.883789 109.101501 18566.935547 111.080597 2581.918945 111.091614 6754.898438 111.116714 7217.717285 112.075699 25078.910156 112.087563 2781.656738 118.812584 2416.463623 119.085388 3697.811035 121.101021 20724.375 122.096321 3501.486328 123.116333 5707.355469 129.102173 947602.4375 130.086243 653215.0625 131.087875 2165.106934 133.100357 3137.718506 135.11676 19779.578125 145.100266 2520.681396 147.112747 399106.0 148.003906 18508.798828 149.132324 7042.355957 152.896088 2358.54834 161.131775 2408.791504 227.252808 3026.966309 233.225998 3392.1521 251.236984 7118.399902 268.262177 2856.727051 334.310638 35942.199219 361.321472 29281.433594 379.293243 3270.025391 379.333252 37160.484375 380.316101 26272.625 397.342926 712987.5625 398.234711 5662.900391 398.345764 10485.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016340978 PEPMASS=398.29 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C17:1 (delta mass:250.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C22H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)23-19(22(27)28)17-18-21(25)26/h15-16,19H,2-14,17-18H2,1H3,(H,23,24)(H,25,26)(H,27,28) INCHIAUX=QJOOLJKBZCRFML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340978 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340978 SCANS=2573 76.16304 5794.609863 78.983421 4429.626953 79.054764 116181.828125 81.034126 8695.660156 81.070412 441084.25 82.073792 36786.851562 83.049591 19716.378906 83.086044 313612.75 84.044891 2989413.5 84.081306 7812.678711 84.089493 21196.3125 84.604324 4380.354004 85.0289 875892.0625 85.048096 135512.15625 85.065193 92732.953125 85.101631 54133.078125 85.67643 4004.263428 86.060432 7941.772461 86.096336 15924.827148 87.044708 5347.642578 87.080772 4784.792969 88.11264 6941.976074 90.055481 5737.921875 91.054428 48266.914062 93.07029 212368.296875 93.220032 6928.893066 94.065636 9176.555664 94.073174 10120.754883 95.049538 29919.208984 95.085907 474165.65625 96.044884 36416.132812 96.081482 5598.549805 96.089264 35941.035156 97.065292 57422.550781 97.101517 302209.78125 98.023834 72958.8125 98.060364 5667.123047 98.104912 21548.642578 99.026917 5291.376953 99.044334 9616.460938 99.080658 68911.992188 100.039604 28161.449219 100.076141 20974.011719 101.059975 9682.682617 101.096664 5906.745605 102.055267 1946315.125 103.058556 88350.070312 105.037086 6230.869629 105.070267 94986.164062 106.072998 6061.519531 107.049446 9890.224609 107.08577 189895.265625 108.081917 5254.500977 108.088921 9368.689453 109.065201 6435.012207 109.101387 260686.390625 110.060333 26195.724609 110.105026 26776.746094 111.044289 24736.453125 111.08065 72103.273438 111.117104 100134.304688 112.075851 10160.336914 112.083298 4965.388672 113.060341 6977.660156 113.096214 37895.742188 114.09166 19673.333984 115.138344 9099.794922 116.034775 6821.104492 116.070831 111946.0625 116.106789 5982.041504 117.069534 11342.09082 118.050179 37979.695312 118.086403 109932.835938 119.085686 40652.421875 121.064621 27939.513672 121.101257 381756.0 122.096916 5765.897949 122.104576 37069.332031 123.08049 25210.720703 123.116821 107120.414062 124.120392 6274.89502 125.096169 195109.953125 125.132706 22780.066406 126.091263 5613.205078 127.111816 19041.992188 128.034134 10304.147461 128.070679 6343.096191 130.049881 5892434.5 131.03389 28261.597656 131.053391 361395.71875 131.08548 26232.066406 132.05423 23711.6875 133.101242 58553.722656 134.10495 6101.496094 135.080627 28058.701172 135.116776 302831.53125 136.119858 32542.507812 137.095718 36633.523438 137.132141 74137.398438 138.054901 102025.632812 138.135788 6357.809082 139.111801 52217.25 140.106827 37888.816406 141.090408 9470.691406 141.127014 19471.998047 143.106705 8009.380371 144.101532 22538.220703 145.064041 6610.938965 145.101135 26437.763672 146.044876 8982.876953 146.080978 7789.869141 147.080307 11604.246094 147.116974 31749.900391 148.060287 6086132.5 149.063858 400885.0 149.095993 21879.3125 149.132431 133992.25 150.06485 30477.4375 150.136063 11241.317383 151.111496 36020.066406 151.148163 51283.667969 153.090958 11263.263672 153.127441 45433.140625 154.086334 5823.5625 154.121414 6469.710449 155.106674 31847.679688 155.142532 6615.535156 156.066025 21450.625 157.101242 9351.275391 158.116943 5185.59375 159.076935 11302.411133 159.116608 22194.919922 159.764359 4652.424316 161.094788 11330.144531 161.132706 23801.585938 163.111328 19139.412109 163.148346 62061.464844 165.127106 25356.451172 165.163422 8017.024902 167.106018 5931.567383 167.143036 10173.416992 169.101654 4934.821289 169.122421 19180.865234 169.157776 6245.114746 170.091339 7861.002441 170.117828 10035.416016 171.101562 38034.054688 171.115585 10639.506836 172.132584 6195.01123 173.096542 7674.916504 173.117416 21359.603516 173.131836 15957.114258 175.110672 17316.994141 175.147446 11492.548828 177.126755 9661.279297 177.163788 29053.251953 181.122116 7762.788086 181.158203 4645.861816 183.138092 47754.703125 185.132111 6262.056641 187.147949 7173.733887 189.112045 159594.625 189.128494 8471.348633 189.165024 5604.490723 191.106461 8865.086914 191.142807 8419.210938 191.179596 9553.998047 193.121948 19198.669922 193.158585 8330.337891 195.1371 8952.991211 195.175156 6464.967285 199.072678 11412.910156 201.164383 5675.827637 209.117188 11583.780273 210.18544 8297.962891 211.132797 7457.361328 213.165375 10478.645508 228.232162 6774.958984 230.191101 8939.02832 231.210571 10973.917969 233.226013 113026.148438 234.229599 20664.539062 239.237457 19250.708984 241.195709 6820.86084 249.221146 42805.796875 251.19873 9607.620117 251.236633 241254.203125 252.240021 59325.847656 258.207703 6362.67334 259.168488 18460.640625 263.200439 8649.347656 265.216003 6543.369141 265.253937 5683.883301 273.18399 9817.120117 275.201752 11808.967773 277.179199 7098.013184 277.215057 27589.212891 278.218231 9835.31543 279.232422 63770.503906 280.193787 5454.855957 280.233521 7021.294922 291.195618 9972.339844 293.21051 28187.408203 310.270966 7731.821777 321.949463 5488.927246 333.27829 37057.273438 334.278717 21538.0 341.268341 54645.65625 347.255493 5786.431641 347.294037 17759.474609 351.309174 9528.594727 352.282471 25076.847656 361.271484 44640.101562 362.276154 23823.652344 363.25061 8973.321289 363.290253 8579.384766 379.281281 47779.542969 380.276062 57951.144531 380.320221 23798.171875 381.282562 25657.757812 382.330414 17795.443359 397.321655 6881.296875 398.288208 159551.546875 399.286682 23963.554688 399.327484 46673.320312 400.289764 20230.330078 400.341431 480718.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340979 PEPMASS=398.29 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Aspartic acid-C18:1 (delta mass:264.2448) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C22H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19(22(27)28)18-21(25)26/h16-17,19H,2-15,18H2,1H3,(H,23,24)(H,25,26)(H,27,28) INCHIAUX=ZENLABZKSOOUMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340979 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340979 SCANS=2574 53.842369 1562.440796 55.054768 35564.320312 55.057255 1539.23645 55.376942 1205.144165 57.034103 9085.893555 57.070469 38615.6875 59.049721 4123.628418 60.044888 1874.368164 61.806828 1307.419434 67.051239 2714.347412 67.05468 66012.976562 67.118324 1353.650757 69.033928 8813.142578 69.070282 80126.179688 70.029152 16393.083984 71.049538 15702.621094 71.085915 31968.320312 74.023987 168815.84375 74.096756 3148.0896 75.044327 7805.894531 75.649117 1687.890259 79.054535 26948.986328 81.033699 3678.348633 81.070122 143626.84375 82.073586 2747.768555 83.049232 11108.095703 83.085716 80093.242188 84.081184 3712.743652 84.089218 2430.564941 85.065025 23508.464844 85.101181 13559.709961 88.039459 670545.75 89.042671 8699.421875 89.059921 7513.51123 90.70739 1757.412964 91.054329 10462.341797 92.657997 1553.167847 93.070023 65388.980469 94.073204 1974.466919 95.049202 8003.436523 95.08564 159371.3125 96.088844 4064.449463 97.064941 25805.845703 97.101288 63120.441406 98.104279 1664.594116 99.044052 21985.560547 99.08046 25223.125 101.023468 1494.333374 101.059593 10901.834961 105.069946 29051.328125 106.073097 1942.096436 107.08567 78381.453125 108.088852 2254.539062 109.064812 14749.548828 109.101341 125120.109375 110.104828 3262.013184 111.080536 19346.941406 111.116859 22551.017578 113.060127 2009.963135 113.096222 10262.548828 115.075432 1596.184204 116.034332 366807.125 117.037491 1964.344482 117.069664 3442.248779 119.049911 1785.994629 119.085678 43344.023438 121.064903 3158.989746 121.101318 128029.976562 122.104568 6904.643066 123.080681 16433.621094 123.108688 2799.657715 123.116913 39379.21875 125.059929 24092.15625 125.096321 39680.546875 125.132805 2524.325928 127.075302 3225.570557 127.111923 20595.324219 129.069183 1686.963989 131.085449 17341.488281 133.08606 2075.273926 133.101349 43643.371094 134.044907 1727689.375 135.048477 23983.029297 135.080643 7449.915527 135.116882 109301.070312 136.120209 2605.340088 137.095901 12666.438477 137.13269 17204.859375 139.075333 2457.471924 139.112015 19197.066406 141.090973 7006.431152 143.08609 3524.240723 143.106598 8651.290039 145.060959 117687.367188 145.101196 36955.785156 147.080109 4009.951416 147.117111 52186.550781 149.096207 22282.949219 149.132599 80287.757812 150.136154 6461.993164 151.075027 2910.660156 151.11203 24833.484375 151.147919 12747.456055 153.091187 12593.102539 153.127457 6489.744141 155.086136 1849.260986 155.107269 15897.092773 157.101562 11136.766602 159.117065 29986.302734 161.096176 2878.932861 161.13266 44207.300781 162.136124 2131.785645 163.111572 19920.123047 163.148483 30625.650391 165.091019 9197.466797 165.127533 7262.836426 165.163864 9001.724609 167.106873 15353.053711 167.142807 10541.52832 169.086288 3545.935791 169.100479 2787.157471 171.104156 1961.70105 171.116653 12173.52832 173.096024 3057.991943 173.118423 4279.046875 173.132492 30064.953125 175.111633 7549.316406 175.148346 49689.90625 176.15242 2219.536621 177.127441 10061.492188 177.16394 10703.116211 179.106613 9334.869141 179.141861 1946.64917 181.122604 18957.582031 183.101318 6005.211426 183.116455 3021.827393 183.138596 2527.561035 185.132568 11562.172852 187.071365 3331.138916 187.111954 2115.057861 187.148453 22104.001953 189.111954 9630.862305 189.12796 7319.841309 189.163956 36672.222656 191.106705 16043.929688 191.143127 8498.193359 191.17984 10155.561523 193.12236 9111.223633 193.158951 7108.598145 195.137878 26059.482422 196.139908 1946.766602 197.116943 14250.836914 197.132904 3403.518311 199.148117 10557.053711 201.126968 1815.919189 201.164032 34788.691406 202.167297 3135.108643 203.106567 2467.820068 203.144058 2348.98291 203.180084 28399.716797 205.122528 8881.083984 205.159317 3290.355957 205.194992 3070.190674 207.138626 14516.172852 209.117432 286269.1875 209.152679 11392.800781 210.121292 14534.427734 211.148041 6251.192871 211.169312 1898.839355 213.163757 10065.236328 215.179886 28339.738281 217.158859 2155.844727 217.195587 10263.544922 219.13826 7525.106934 219.174347 2568.488037 219.211075 2009.073853 221.117401 6280.217285 221.153671 7326.0 223.133438 7855.48584 223.170364 2934.964355 225.16394 2092.106934 227.179092 6258.391602 229.158783 2537.070312 229.195038 22905.037109 231.174881 3462.703125 233.153275 2140.187256 235.168747 3367.549316 239.126938 2118.673584 239.180054 2035.145996 241.195114 9384.80957 243.174576 3894.580566 243.211105 17920.027344 245.153519 2248.56958 247.169434 7215.995117 247.241837 21425.773438 249.185593 6626.514648 251.204544 1962.961548 253.196823 2580.038086 255.212021 11541.186523 257.227936 22352.142578 259.206207 3305.670898 261.184662 6802.050293 263.2005 2854.370605 265.252441 36002.496094 267.211761 2892.789307 271.205231 3603.401123 275.19989 2844.296387 277.216248 3211.210205 281.225769 7432.819824 283.241058 3590.797119 287.20224 2695.681641 287.830109 1945.629395 289.21463 2017.842529 299.235992 2357.309814 305.210999 3554.008789 317.247711 6598.92041 321.258881 19342.287109 327.23291 3352.842041 327.2677 2136.86499 334.273041 6632.564941 339.269653 40582.179688 340.272827 3132.671631 345.242828 24367.546875 346.249268 2234.0979 352.284851 3955.236572 357.279266 112609.765625 358.282745 10095.119141 363.213562 3322.313721 363.25412 52848.257812 363.297119 6733.128906 364.256439 3232.24707 379.31012 2803.846924 380.275299 3273.560791 380.318115 2279.040039 381.273193 12993.051758 381.319153 17057.511719 397.265198 2182.97998 397.310822 11506.541992 398.237854 2206.694336 398.290497 14842.763672 399.285675 11068.589844 399.329041 48696.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016340980 PEPMASS=398.3 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Citrulline-C15:1 (delta mass:222.1974) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCC=CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C21H39N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(25)24-18(20(26)27)15-14-17-23-21(22)28/h13,16,18H,2-12,14-15,17H2,1H3,(H,24,25)(H,26,27)(H3,22,23,28)/t18-/m0/s1 INCHIAUX=XLHAPFKHFYCLTH-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340980 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340980 SCANS=2575 75.646973 1367.915649 79.054771 52605.054688 81.034416 2317.512207 81.070435 158246.515625 82.073776 10431.808594 83.049637 10896.236328 83.086052 118444.0 84.044907 3766.002197 84.081207 11369.091797 84.08934 4225.235352 85.028946 3876.011475 85.065407 14292.469727 85.101456 14272.602539 86.060524 11285.074219 86.096794 2826.217041 87.055702 4231.437012 87.080658 2301.597412 91.054718 16232.800781 92.05809 2015.741089 93.070335 93320.523438 94.07373 7292.384766 95.049423 14363.674805 95.085976 120651.820312 96.044807 4101.267578 96.089233 9349.829102 97.028755 2253.583496 97.065231 44377.71875 97.076012 13620.259766 97.101585 87178.765625 98.068474 3664.460205 98.105003 8627.866211 99.044456 21204.539062 99.080765 22364.410156 101.059891 6707.112305 101.096519 11569.303711 105.033951 3468.890869 105.07032 11385.125 107.049927 2128.775391 107.085854 108206.46875 108.089134 10502.444336 109.028526 2426.233643 109.06514 18653.056641 109.101479 194704.734375 110.10495 13305.006836 111.044212 10271.438477 111.080757 60536.78125 111.117012 22121.599609 112.07618 3578.797607 112.083778 3188.131592 113.071182 474375.71875 113.096687 13124.984375 114.055191 137812.140625 114.074577 32335.890625 115.058586 8027.106445 115.086807 268748.5 116.0709 36886.855469 116.082848 2228.331543 116.090393 15929.03418 117.069344 3672.539551 119.08564 35462.386719 121.064705 4135.48291 121.101334 293510.375 122.104599 30629.556641 123.044868 2150.233887 123.080788 15938.0625 123.116943 108264.867188 124.112289 2709.505371 124.120445 13932.569336 125.059502 6703.851074 125.096199 84038.59375 125.132721 7826.820801 126.091385 2585.385254 126.099564 8246.042969 127.07531 8046.246582 127.112007 15927.310547 129.055023 7791.546875 129.102341 2900.267822 130.049911 7169.263672 130.097351 2333.054443 131.083389 2303.951172 133.060516 28105.505859 133.085892 1900.82959 133.10141 17099.347656 134.105362 2061.782959 135.08078 16274.742188 135.116837 202081.3125 136.120316 18297.224609 137.095779 13146.560547 137.132507 21959.832031 138.127594 2327.949707 139.075455 3710.409668 139.11203 17094.617188 141.065933 21313.6875 141.09082 6856.283203 141.127167 3767.155762 142.049957 9767.260742 143.085373 3151.701416 143.106796 8338.086914 145.101425 7346.057129 147.065216 1695.341431 147.080002 2673.910889 147.116898 12482.036133 149.059921 16818.660156 149.096039 11966.022461 149.120712 3542.708496 149.132431 80340.429688 150.136002 12647.751953 151.075668 3324.01709 151.111938 13169.388672 151.148392 2445.241211 152.143326 1901.860718 153.090836 11780.183594 153.127335 3091.131348 155.106567 13586.829102 157.101135 7209.035645 158.092484 11749.881836 159.07637 1510891.25 160.080078 107105.71875 161.081543 6514.443848 161.095993 6498.477051 161.132156 7678.882324 163.075256 7055.087402 163.111496 7464.207031 163.148224 23507.701172 164.151978 2428.333496 165.091232 6878.320801 165.127319 6568.952148 166.15889 3149.351807 167.106842 8907.557617 171.101303 10802.273438 171.115387 3878.389648 173.055389 2357.479248 173.095322 2581.273926 173.11734 20655.746094 173.132843 6306.706543 175.147919 2976.007568 176.102875 20798.716797 177.089493 1927.400146 177.127747 2662.769775 179.106674 7453.231445 179.14241 1724.94043 179.17894 1842.681396 180.175842 1923.002075 181.085938 3100.363525 181.122681 7478.750977 183.101868 2206.730469 183.138 2573.359131 187.111786 2627.944824 189.093109 2494.23584 189.111893 43642.515625 189.12677 2690.945801 189.163193 3050.331787 190.115173 3593.489258 191.105988 2875.630371 191.178391 2124.834717 192.148117 1923.910767 193.122406 6681.135254 193.158218 2615.234131 195.137985 3329.1521 195.547836 1954.526001 197.012939 7042.277832 197.13356 2079.302979 201.127121 1961.268555 203.127502 2130.802979 205.122604 3822.198242 205.194962 191919.921875 206.198502 40862.425781 207.138428 2733.594482 209.116562 8445.270508 215.126556 2438.887939 217.194611 2802.934326 219.210327 2419.039062 222.221527 9843.429688 223.205399 81201.421875 223.222839 4070.112793 224.209488 13285.928711 227.127136 37196.03125 233.153519 1899.106812 240.232101 13979.618164 242.903091 1713.094116 249.18425 2853.737061 250.252121 2480.109375 253.143021 2134.838135 259.168457 2203.332031 267.056335 2103.732178 279.192474 1587.493896 289.179871 2086.944092 294.279114 7967.375977 296.294556 33902.4375 297.214752 1848.305054 297.2995 2173.115967 299.308899 1970.906982 317.20932 2736.661377 319.27356 6733.012695 335.26944 13096.143555 336.271057 2394.616211 337.284332 29462.65625 338.290497 6778.446777 363.260895 23455.220703 364.265045 3380.425537 371.077484 2417.086914 379.312225 2933.256836 381.274414 683331.6875 382.277618 204683.921875 383.280365 25471.306641 397.260803 4150.634277 397.34021 3305.076172 398.259705 4030.195312 398.302856 3545.598877 399.07724 11901.288086 399.238464 67735.1875 399.328857 26204.140625 400.082794 2110.158447 400.250305 12628.274414 END IONS BEGIN IONS TITLE=CCMSLIB00016340981 PEPMASS=398.306 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C18:3 (delta mass:260.2143) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) INCHIAUX=PDYATYBMDOMMNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340981 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340981 SCANS=2576 53.039509 4345.952637 54.544846 3674.127441 55.055107 23632.896484 57.070877 6520.286133 67.055115 182423.734375 69.070763 45460.957031 79.05497 72298.34375 81.065895 7550.849121 81.070641 226539.375 83.08609 24840.025391 86.06057 8586.869141 88.649826 4143.164551 91.054886 77296.398438 93.07048 208894.828125 95.049561 19626.591797 95.086098 214081.296875 97.065468 7172.551758 97.101578 7223.990723 100.075844 8488.618164 103.054398 54393.089844 105.045609 7973.261719 105.070312 33670.890625 107.00576 6659.074219 107.085938 68316.789062 109.101517 85936.53125 117.070076 5236.10498 119.049171 6407.3125 119.085762 31389.162109 121.065079 2929909.5 121.101051 63983.398438 123.117462 40446.621094 128.557861 4390.548828 131.085724 24109.382812 133.101181 18965.921875 135.117126 47991.628906 136.075958 75494.492188 137.132446 20964.037109 138.091415 747607.6875 145.101624 20053.667969 147.116455 10281.517578 149.09523 4601.569824 149.132751 22318.808594 151.148163 9012.332031 159.116928 24071.664062 161.132889 8661.568359 163.148178 9153.164062 164.070801 25473.806641 167.142563 3932.999756 169.645584 4541.678711 173.132553 6946.831055 177.163788 22389.216797 187.148712 5368.305176 193.993607 3847.994385 206.115952 6091.241699 215.179916 4137.603516 220.133301 9563.854492 222.828796 4155.237305 233.745041 4763.71875 234.148605 16530.476562 243.210587 23689.417969 244.822083 4872.409668 246.149445 4419.845703 248.164459 17806.757812 261.220947 44603.011719 262.181 29416.052734 274.179993 8788.488281 276.196167 26142.222656 281.489594 4097.193848 288.194519 6806.980469 290.211121 38082.105469 302.211304 9678.569336 304.227264 22433.775391 316.226196 17801.410156 318.241882 4454.702148 328.225677 6516.685547 330.241302 4242.952148 342.242584 9239.21582 398.30542 400003.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016340982 PEPMASS=398.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C20:4 (delta mass:286.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C25H39N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)27-21-20-24-22-26-23-28-24/h12-19,22-23H,2-11,20-21H2,1H3,(H,26,28)(H,27,29) INCHIAUX=IGDDHJBUPUIQKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340982 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340982 SCANS=2577 50.602043 991.695801 55.054745 3227.05542 57.070248 7804.66748 60.081066 2294.004395 67.054474 11107.724609 68.049828 19610.742188 69.070045 6455.404297 71.085861 8000.672852 79.054375 8718.421875 81.044739 1933.869751 81.069901 12140.072266 83.060486 44651.566406 83.065147 2424.919922 83.085327 1642.869629 84.08123 1694.235107 85.028534 20687.382812 85.064766 1455.366089 85.101097 2796.562012 86.031898 2926.061279 86.096474 8794.097656 87.055313 1795.441284 91.054321 11048.395508 93.069908 8740.34375 95.060379 1452392.0 95.084633 12933.286133 96.057487 10856.697266 96.063545 86562.953125 97.065109 1323.424194 97.548523 1390.173706 101.059753 6597.24707 105.070114 7037.507324 107.085678 7954.52002 109.101181 5615.833984 110.071152 9692.732422 111.044678 5146.513672 112.08699 1471316.875 113.083679 11933.257812 113.090393 86717.90625 115.086761 1471.831177 117.069603 2072.084473 119.085678 15250.642578 120.088669 2458.969238 121.101479 5653.35791 129.054947 5864.42334 131.085556 2328.77002 133.061188 11272.018555 133.101578 6332.634766 134.096832 2613.637695 135.081131 1612.03186 138.066711 2140.964844 147.065094 2844.915527 157.10144 2540.210693 157.823639 1571.694092 161.095932 1479.733398 171.116669 2256.821045 178.097672 5866.648438 184.073395 20110.615234 188.119278 1543.16687 189.165665 1415.430664 190.133682 13246.339844 203.17923 2284.804932 229.157913 2219.744629 264.267944 6751.515625 295.064331 2382.060791 298.252594 6746.974121 305.629517 1464.34375 320.912079 1597.647949 331.214478 1722.25293 339.221863 1666.686035 380.306335 74292.71875 381.309387 25841.501953 382.310364 1956.671753 392.9841 1442.986694 397.314087 5883.029785 398.316742 905318.8125 399.319946 326559.875 400.323029 29061.423828 END IONS BEGIN IONS TITLE=CCMSLIB00016340983 PEPMASS=398.36 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C21:0 (delta mass:308.305) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C24H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22(2)24(27)28/h22H,3-21H2,1-2H3,(H,25,26)(H,27,28)/t22-/m0/s1 INCHIAUX=OQEJIMGCPINHGA-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340983 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340983 SCANS=2578 74.254021 0.0 74.254623 0.0 74.255234 0.0 76.879868 0.0 76.880508 0.0 76.881149 0.0 76.883705 936.340088 76.886261 0.0 76.886902 0.0 76.887535 0.0 77.630219 0.0 77.630867 0.0 77.631516 0.0 77.634109 1045.443848 77.636047 0.0 77.636696 0.0 77.637344 0.0 81.065231 0.0 81.065926 0.0 81.06662 0.0 81.067307 0.0 81.07077 10538.410156 81.074837 0.0 81.075523 0.0 81.076218 0.0 83.080643 0.0 83.08136 0.0 83.082077 0.0 83.082794 0.0 83.086388 13948.413086 83.090706 0.0 83.091423 0.0 83.09214 0.0 83.092857 0.0 83.208649 0.0 83.209373 0.0 83.210091 0.0 83.212975 1015.308838 83.215843 0.0 83.21656 0.0 83.217285 0.0 85.060493 0.0 85.061234 0.0 85.061981 0.0 85.065704 1420.919678 85.06942 0.0 85.070168 0.0 85.070908 0.0 85.072403 0.0 85.073143 0.0 85.073891 0.0 85.076866 1837.585938 85.080589 0.0 85.081329 0.0 85.082077 0.0 85.09697 0.0 85.09771 0.0 85.098457 0.0 85.099197 0.0 85.102921 6787.108398 85.106636 0.0 85.107384 0.0 85.108124 0.0 87.040283 0.0 87.041054 0.0 87.041824 0.0 87.044907 1317.679565 87.048737 0.0 87.049507 0.0 87.050278 0.0 90.042763 0.0 90.043571 0.0 90.04438 0.0 90.045189 0.0 90.046005 0.0 90.046814 0.0 90.047623 0.0 90.048431 0.0 90.049248 0.0 90.050056 0.0 90.050865 0.0 90.051674 0.0 90.051758 0.0 90.055809 142075.203125 90.063828 0.0 90.064644 0.0 90.065453 0.0 91.049606 0.0 91.05043 0.0 91.051254 0.0 91.05455 1079.157104 91.059494 5436.725586 91.062675 0.0 91.063499 0.0 91.064323 0.0 95.078941 0.0 95.079819 0.0 95.080704 0.0 95.081581 0.0 95.085976 23318.107422 95.093048 0.0 95.093925 0.0 95.094803 0.0 95.095688 0.0 96.084999 0.0 96.085892 0.0 96.086784 0.0 96.090363 1173.681274 96.093048 0.0 96.093941 0.0 96.094833 0.0 97.094391 0.0 97.095299 0.0 97.096207 0.0 97.097115 0.0 97.101646 16700.910156 97.108879 0.0 97.109787 0.0 97.110695 0.0 98.100365 0.0 98.10128 0.0 98.102203 0.0 98.105896 958.383911 98.109573 0.0 98.110497 0.0 98.11142 0.0 99.111778 0.0 99.112717 0.0 99.113647 0.0 99.117393 1254.330078 99.122032 0.0 99.122963 0.0 99.123901 0.0 107.079468 0.0 107.080521 0.0 107.081573 0.0 107.08683 2203.047852 107.090912 0.0 107.091965 0.0 107.093018 0.0 109.093819 0.0 109.094894 0.0 109.095978 0.0 109.101379 17872.875 109.111031 0.0 109.112106 0.0 109.11319 0.0 111.108902 0.0 111.110016 0.0 111.111122 0.0 111.112236 0.0 111.116676 9350.446289 111.123405 0.0 111.124519 0.0 111.125626 0.0 111.12674 0.0 121.093506 0.0 121.094765 0.0 121.096031 0.0 121.102348 2544.064697 121.107262 0.0 121.108528 0.0 121.109787 0.0 123.107666 0.0 123.108963 0.0 123.11026 0.0 123.111557 0.0 123.116737 9112.581055 123.124603 0.0 123.1259 0.0 123.127197 0.0 123.128494 0.0 125.123581 0.0 125.124908 0.0 125.126236 0.0 125.134201 2283.635742 125.140816 0.0 125.142143 0.0 125.143471 0.0 129.195129 0.0 129.196518 0.0 129.197906 0.0 129.203476 1066.329834 129.209015 0.0 129.210419 0.0 129.211807 0.0 135.108582 0.0 135.110062 0.0 135.111557 0.0 135.119003 4348.901855 135.124954 0.0 135.126434 0.0 135.12793 0.0 137.123978 0.0 137.125488 0.0 137.127014 0.0 137.134628 5126.900879 137.142242 0.0 137.143768 0.0 137.145279 0.0 139.103851 0.0 139.105408 0.0 139.106964 0.0 139.113174 1805.239624 139.120956 0.0 139.122513 0.0 139.124084 0.0 139.139648 0.0 139.141205 0.0 139.142761 0.0 139.148987 1189.94043 139.155289 0.0 139.15686 0.0 139.158417 0.0 149.122955 0.0 149.124695 0.0 149.126419 0.0 149.133331 1569.453003 149.140228 0.0 149.141953 0.0 149.143677 0.0 151.138199 0.0 151.139969 0.0 151.141724 0.0 151.150543 2460.700928 151.159378 0.0 151.161133 0.0 151.162903 0.0 163.137558 0.0 163.139526 0.0 163.14151 0.0 163.149414 1614.229614 163.157394 0.0 163.159363 0.0 163.161346 0.0 165.152313 0.0 165.154327 0.0 165.156342 0.0 165.164398 1764.538086 165.1745 0.0 165.176514 0.0 165.178513 0.0 179.167984 0.0 179.170258 0.0 179.172531 0.0 179.181625 1089.86377 179.190857 0.0 179.19313 0.0 179.195404 0.0 199.060806 0.0 199.063461 0.0 199.066132 0.0 199.076782 1289.381958 199.087479 0.0 199.090134 0.0 199.092804 0.0 205.877731 0.0 205.880524 0.0 205.883331 0.0 205.894547 1216.39209 205.905792 0.0 205.908585 0.0 205.911392 0.0 239.71907 0.0 239.722595 0.0 239.72612 0.0 239.740204 1260.46814 239.754395 0.0 239.757919 0.0 239.761444 0.0 291.280853 0.0 291.285553 0.0 291.290283 0.0 291.309143 1219.549683 291.328064 0.0 291.332794 0.0 291.337494 0.0 299.136627 0.0 299.141541 0.0 299.146423 0.0 299.166077 1252.00647 299.18576 0.0 299.190674 0.0 299.195587 0.0 317.296204 0.0 317.301575 0.0 317.306946 0.0 317.3284 1129.749146 317.349823 0.0 317.355194 0.0 317.360535 0.0 337.272583 0.0 337.278442 0.0 337.284332 0.0 337.290192 0.0 337.313721 4626.817871 337.343079 0.0 337.348969 0.0 337.354858 0.0 338.303101 0.0 338.30899 0.0 338.314911 0.0 338.350311 4808.462402 338.379913 0.0 338.385803 0.0 338.391724 0.0 359.183746 0.0 359.190216 0.0 359.196686 0.0 359.222504 1154.620972 359.248322 0.0 359.254791 0.0 359.261261 0.0 363.286469 0.0 363.29303 0.0 363.299591 0.0 363.332428 5199.160645 363.359222 0.0 363.365784 0.0 363.372345 0.0 380.295135 0.0 380.302155 0.0 380.309204 0.0 380.316223 0.0 380.35141 26025.740234 380.41275 0.0 380.419769 0.0 380.426819 0.0 381.301086 0.0 381.308136 0.0 381.315216 0.0 381.322266 0.0 381.357605 11297.06543 381.401093 0.0 381.408142 0.0 381.415222 0.0 381.422272 0.0 382.335388 0.0 382.342499 0.0 382.349579 0.0 382.38504 1599.386475 382.413513 0.0 382.420593 0.0 382.427704 0.0 398.245911 0.0 398.253448 0.0 398.260986 0.0 398.298676 1325.420898 398.32132 1410.003174 398.360046 10034.151367 398.419342 0.0 398.42688 0.0 398.434448 0.0 399.242859 0.0 399.250427 0.0 399.257996 0.0 399.288239 1776.963379 399.326111 11796.335938 399.371521 4902.410156 399.409363 0.0 399.416931 0.0 399.4245 0.0 400.289124 0.0 400.296722 0.0 400.304291 0.0 400.334686 1961.417114 400.372681 0.0 400.38028 0.0 400.387878 0.0 429.290009 0.0 429.298462 0.0 429.306885 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340984 PEPMASS=398.362 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:0 (delta mass:266.26) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h21-22H,4-20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=FTIQEVPFMLQJJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340984 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340984 SCANS=2579 79.472412 2274.073975 81.079369 3106.436523 86.096939 127894.1875 93.124947 2328.332031 106.974365 2605.575928 123.718117 3050.859619 132.091934 5864.168945 132.101898 166280.6875 181.02124 2652.706787 202.040024 3394.181152 216.705795 2597.991455 352.35611 6514.546875 380.353455 3507.672607 398.36145 19220.267578 END IONS BEGIN IONS TITLE=CCMSLIB00016340985 PEPMASS=398.363 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:0 (delta mass:266.261) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h21-22H,4-20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=FTIQEVPFMLQJJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340985 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340985 SCANS=2580 74.253349 0.0 74.25396 0.0 74.25457 0.0 79.049438 0.0 79.05011 0.0 79.050774 0.0 79.054108 2692.761719 79.057449 0.0 79.058121 0.0 79.058784 0.0 81.063805 0.0 81.064499 0.0 81.065193 0.0 81.070038 30414.539062 81.07415 0.0 81.074844 0.0 81.075531 0.0 81.076225 0.0 82.06855 0.0 82.069252 0.0 82.069962 0.0 82.073486 2070.543457 82.077049 0.0 82.077759 0.0 82.078461 0.0 83.079956 0.0 83.080673 0.0 83.08139 0.0 83.085701 13923.498047 83.089943 0.0 83.09066 0.0 83.091377 0.0 85.059723 0.0 85.060471 0.0 85.061211 0.0 85.064934 1974.252441 85.068596 0.0 85.069344 0.0 85.070084 0.0 85.095398 0.0 85.096146 0.0 85.096886 0.0 85.101357 11764.226562 85.105865 0.0 85.106613 0.0 85.107353 0.0 85.97184 0.0 85.972595 0.0 85.973351 0.0 85.976372 1275.375488 85.979401 0.0 85.980156 0.0 85.980911 0.0 86.054314 0.0 86.055069 0.0 86.055824 0.0 86.060371 8027.035645 86.064163 0.0 86.064919 0.0 86.065681 0.0 86.086891 0.0 86.087646 0.0 86.088402 0.0 86.096741 780284.5 86.104309 0.0 86.105072 0.0 86.105827 0.0 86.106583 0.0 86.107346 0.0 86.108101 0.0 86.108856 0.0 86.109604 0.0 86.110359 0.0 86.111122 0.0 86.111877 0.0 87.088799 0.0 87.089577 0.0 87.090347 0.0 87.0942 2962.273682 87.099495 41419.085938 87.105721 0.0 87.106491 0.0 87.107262 0.0 91.049576 0.0 91.0504 0.0 91.051224 0.0 91.05452 1522.028687 91.057808 0.0 91.058632 0.0 91.059456 0.0 91.920235 0.0 91.921074 0.0 91.921906 0.0 91.922745 0.0 91.923576 0.0 91.924416 0.0 91.925247 0.0 91.926086 0.0 91.926926 0.0 91.927795 0.0 91.928627 0.0 91.929466 0.0 91.930305 0.0 93.063522 0.0 93.064377 0.0 93.065231 0.0 93.070335 6406.29248 93.074615 0.0 93.075462 0.0 93.076317 0.0 95.078163 0.0 95.079041 0.0 95.079918 0.0 95.085197 33816.542969 95.091301 0.0 95.092186 0.0 95.093063 0.0 96.075195 0.0 96.076088 0.0 96.076981 0.0 96.080551 1703.490723 96.088593 2328.831055 96.093178 0.0 96.09407 0.0 96.094963 0.0 97.094513 0.0 97.095413 0.0 97.096321 0.0 97.101768 11527.183594 97.106216 0.0 97.107124 0.0 97.108032 0.0 104.063255 0.0 104.064262 0.0 104.065269 0.0 104.070297 2255.725342 104.075378 0.0 104.076385 0.0 104.077393 0.0 105.063286 0.0 105.064308 0.0 105.065331 0.0 105.070442 2666.979736 105.075829 0.0 105.076851 0.0 105.077873 0.0 107.077858 0.0 107.078903 0.0 107.079956 0.0 107.085213 8552.436523 107.091209 0.0 107.092262 0.0 107.093315 0.0 108.073441 0.0 108.074501 0.0 108.075569 0.0 108.080894 2615.76123 108.088356 1461.763916 108.092667 0.0 108.093735 0.0 108.094803 0.0 109.057404 0.0 109.058479 0.0 109.059563 0.0 109.064964 2795.629883 109.070419 0.0 109.071503 0.0 109.072586 0.0 109.092033 0.0 109.093117 0.0 109.0942 0.0 109.101761 26434.552734 109.108185 0.0 109.109268 0.0 109.110344 0.0 110.096436 0.0 110.097527 0.0 110.098625 0.0 110.105202 2843.867676 110.11071 0.0 110.111809 0.0 110.112907 0.0 111.1082 0.0 111.109314 0.0 111.11042 0.0 111.117088 8969.802734 111.123749 0.0 111.124863 0.0 111.125969 0.0 114.085052 0.0 114.086205 0.0 114.087364 0.0 114.091988 1098.503662 114.096603 0.0 114.097763 0.0 114.098915 0.0 114.417496 0.0 114.418663 0.0 114.419823 0.0 114.424469 1175.632812 114.429131 0.0 114.430298 0.0 114.431458 0.0 119.076881 0.0 119.07811 0.0 119.079346 0.0 119.085503 6079.30127 119.09269 0.0 119.093925 0.0 119.095154 0.0 121.091179 0.0 121.092438 0.0 121.093704 0.0 121.101288 8770.269531 121.108788 0.0 121.110054 0.0 121.111313 0.0 123.106613 0.0 123.10791 0.0 123.1092 0.0 123.116974 11086.430664 123.125076 0.0 123.126373 0.0 123.12767 0.0 124.111977 0.0 124.113289 0.0 124.114601 0.0 124.119843 1462.658447 124.125069 0.0 124.126381 0.0 124.127693 0.0 127.067429 0.0 127.068787 0.0 127.070152 0.0 127.075584 1875.190063 127.081055 0.0 127.082413 0.0 127.083771 0.0 131.332077 0.0 131.333511 0.0 131.334946 0.0 131.340652 1367.906372 131.34639 0.0 131.347824 0.0 131.349243 0.0 132.083389 0.0 132.084839 0.0 132.086273 0.0 132.087723 0.0 132.102112 642721.625 132.116486 0.0 132.11792 0.0 132.11937 0.0 132.120804 0.0 132.122238 0.0 132.123688 0.0 132.125122 0.0 132.126556 0.0 132.128006 0.0 132.12944 0.0 132.13089 0.0 133.07959 0.0 133.081055 0.0 133.082504 0.0 133.088333 1398.746826 133.0961 0.0 133.106293 41514.695312 133.113083 0.0 133.114532 0.0 133.115997 0.0 133.117447 0.0 135.106186 0.0 135.107666 0.0 135.109161 0.0 135.116608 6118.998047 135.124115 0.0 135.12561 0.0 135.127106 0.0 136.109833 0.0 136.111328 0.0 136.112839 0.0 136.120377 2897.379395 136.128128 0.0 136.129623 0.0 136.131134 0.0 137.047211 0.0 137.048737 0.0 137.050247 0.0 137.059387 15104.617188 137.068298 0.0 137.069824 0.0 137.071335 0.0 137.121582 0.0 137.123108 0.0 137.124634 0.0 137.132248 5073.541504 137.139862 0.0 137.141388 0.0 137.142914 0.0 138.052307 0.0 138.053848 0.0 138.055389 0.0 138.06308 7683.168457 138.074066 0.0 138.075607 0.0 138.077148 0.0 144.124695 0.0 144.126343 0.0 144.127975 0.0 144.137833 12734.111328 144.147507 0.0 144.149155 0.0 144.150803 0.0 145.09111 0.0 145.092773 0.0 145.094421 0.0 145.101059 1417.050537 145.107681 0.0 145.109344 0.0 145.110992 0.0 147.104416 0.0 147.10611 0.0 147.107803 0.0 147.116272 2617.714355 147.124817 0.0 147.126511 0.0 147.128204 0.0 149.120285 0.0 149.122025 0.0 149.123749 0.0 149.132385 5513.986816 149.142746 0.0 149.14447 0.0 149.146194 0.0 150.127167 0.0 150.128922 0.0 150.130661 0.0 150.137634 1340.910278 150.144608 0.0 150.146362 0.0 150.148102 0.0 152.031204 0.0 152.03299 0.0 152.03476 0.0 152.04187 1309.124756 152.050705 0.0 152.05249 0.0 152.05426 0.0 155.055618 0.0 155.057449 0.0 155.05928 0.0 155.070267 19118.285156 155.081299 0.0 155.08313 0.0 155.084976 0.0 155.094131 0.0 155.095963 0.0 155.097794 0.0 155.106949 1370.118896 155.11438 0.0 155.116226 0.0 155.118057 0.0 156.062424 0.0 156.06427 0.0 156.066116 0.0 156.073517 1940.792603 156.082764 0.0 156.08461 0.0 156.086456 0.0 157.090118 0.0 157.09198 0.0 157.093857 0.0 157.101318 1615.930786 157.10878 0.0 157.110657 0.0 157.112518 0.0 159.103836 0.0 159.105728 0.0 159.107635 0.0 159.117157 1751.934937 159.124771 0.0 159.126663 0.0 159.128571 0.0 161.119659 0.0 161.121597 0.0 161.123535 0.0 161.131287 1912.69043 161.140991 0.0 161.142929 0.0 161.144867 0.0 163.06337 0.0 163.065338 0.0 163.067322 0.0 163.075226 1478.908569 163.083115 0.0 163.085098 0.0 163.087067 0.0 163.134491 0.0 163.136475 0.0 163.138443 0.0 163.148331 2889.329346 163.158264 0.0 163.160248 0.0 163.162216 0.0 175.057632 0.0 175.05983 0.0 175.062027 0.0 175.075211 5589.134766 175.086197 0.0 175.088394 0.0 175.090591 0.0 175.134552 0.0 175.136749 0.0 175.138947 0.0 175.147751 1337.885132 175.15654 0.0 175.158737 0.0 175.160934 0.0 176.061554 0.0 176.063766 0.0 176.065979 0.0 176.079285 6006.305664 176.091187 0.0 176.093399 0.0 176.095627 0.0 177.072723 0.0 177.074966 0.0 177.077194 0.0 177.090607 13255.72168 177.103195 0.0 177.105423 0.0 177.107666 0.0 177.150146 0.0 177.15239 0.0 177.154617 0.0 177.163574 1383.658936 177.17305 0.0 177.175293 0.0 177.177521 0.0 178.075714 0.0 178.077972 0.0 178.080231 0.0 178.09375 10207.881836 178.10675 0.0 178.108994 0.0 178.111252 0.0 178.15184 0.0 178.154099 0.0 178.156357 0.0 178.167633 1707.079834 178.176682 0.0 178.178925 0.0 178.181183 0.0 189.072464 0.0 189.074936 0.0 189.077408 0.0 189.089737 2083.375732 189.102066 0.0 189.104523 0.0 189.106995 0.0 190.077667 0.0 190.080154 0.0 190.082626 0.0 190.095062 2057.510986 190.105011 0.0 190.107483 0.0 190.10997 0.0 191.090897 0.0 191.093399 0.0 191.095901 0.0 191.105927 1258.06665 191.115952 0.0 191.118454 0.0 191.120956 0.0 192.094559 0.0 192.097092 0.0 192.099609 0.0 192.112244 1797.381226 192.122375 0.0 192.124908 0.0 192.127426 0.0 199.053741 0.0 199.056396 0.0 199.059067 0.0 199.072388 2440.202148 199.085861 0.0 199.088516 0.0 199.091187 0.0 204.163559 0.0 204.166321 0.0 204.169098 0.0 204.180161 1230.515137 204.191376 0.0 204.194153 0.0 204.196915 0.0 218.107712 0.0 218.110779 0.0 218.113831 0.0 218.126053 1314.220093 218.138275 0.0 218.141327 0.0 218.144379 0.0 224.002197 0.0 224.005386 0.0 224.00856 0.0 224.021286 1226.139404 224.033844 0.0 224.037018 0.0 224.040207 0.0 252.244965 0.0 252.248764 0.0 252.252563 0.0 252.267776 1464.632446 252.282883 0.0 252.286682 0.0 252.290482 0.0 267.242462 0.0 267.246613 0.0 267.250732 0.0 267.267334 1693.723145 267.283813 0.0 267.287964 0.0 267.292114 0.0 282.241577 0.0 282.246063 0.0 282.25058 0.0 282.277557 15895.101562 282.304535 0.0 282.309021 0.0 282.313538 0.0 288.115631 0.0 288.12027 0.0 288.124908 0.0 288.143463 1443.730835 288.162537 0.0 288.167175 0.0 288.171814 0.0 300.250366 0.0 300.25531 0.0 300.260254 0.0 300.289856 12863.977539 300.31488 0.0 300.319824 0.0 300.324738 0.0 300.329681 0.0 339.168518 0.0 339.174438 0.0 339.180359 0.0 339.204071 1227.839355 339.227783 0.0 339.233704 0.0 339.239624 0.0 341.958435 0.0 341.964417 0.0 341.970428 0.0 341.994415 1167.338867 342.019379 0.0 342.025391 0.0 342.031372 0.0 352.30722 0.0 352.313477 0.0 352.319763 0.0 352.357391 10073.012695 352.387817 0.0 352.394104 0.0 352.40036 0.0 352.406647 0.0 353.318298 0.0 353.324585 0.0 353.330902 0.0 353.362396 1857.536865 353.387604 0.0 353.39389 0.0 353.400208 0.0 363.282013 0.0 363.288574 0.0 363.295135 0.0 363.327972 1670.564331 363.354279 0.0 363.36084 0.0 363.367432 0.0 379.264404 0.0 379.271423 0.0 379.278412 0.0 379.306458 1360.991211 379.334473 0.0 379.341492 0.0 379.348511 0.0 384.767181 0.0 384.774323 0.0 384.781494 0.0 384.81012 1502.804199 384.84259 0.0 384.849762 0.0 384.856903 0.0 397.258636 0.0 397.266144 0.0 397.273651 0.0 397.33374 24592.140625 397.367523 0.0 397.375031 0.0 397.382538 0.0 397.390045 0.0 398.20282 0.0 398.210358 0.0 398.217896 0.0 398.248047 1362.916748 398.273499 0.0 398.281036 0.0 398.288574 0.0 398.326263 16391.09375 398.376221 12103.484375 398.406403 0.0 398.41394 0.0 398.421478 0.0 398.429047 0.0 399.214722 0.0 399.22229 0.0 399.229858 0.0 399.2677 8115.919434 399.320679 6657.311035 399.373657 2789.706299 399.419098 0.0 399.426666 0.0 399.434235 0.0 400.16214 0.0 400.169739 0.0 400.177338 0.0 400.207703 1279.05127 400.238098 0.0 400.276062 1442.066772 400.308838 0.0 400.316437 0.0 400.324036 0.0 400.331635 0.0 400.377228 17147.195312 400.420441 0.0 400.42804 0.0 400.435638 0.0 422.613342 0.0 422.621582 0.0 422.629822 0.0 422.662781 1320.710938 422.69577 0.0 422.70401 0.0 422.71225 0.0 429.283875 0.0 429.292328 0.0 429.300751 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340986 PEPMASS=398.364 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:0 (delta mass:266.262) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h21-22H,4-20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=FTIQEVPFMLQJJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340986 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340986 SCANS=2581 71.085953 156569.828125 79.054451 8977.457031 81.070206 129987.398438 83.085884 54128.796875 85.101509 115943.296875 86.096687 8014018.5 93.070198 10124.824219 94.077812 5030.786133 95.079529 8311.043945 95.085709 167735.0 97.10141 53759.164062 104.107689 5142.641602 109.101418 89503.640625 111.117111 24351.267578 118.086594 5295.718262 120.173988 6448.623535 123.117035 35191.820312 129.0 5776.099121 132.102127 4497970.0 135.117126 8924.763672 137.132568 13045.203125 147.116013 7312.057617 151.135468 4983.260742 165.16304 6995.004883 267.269135 22280.923828 334.637604 5719.442383 352.357849 109748.828125 380.353394 31438.041016 398.362579 61967.746094 END IONS BEGIN IONS TITLE=CCMSLIB00016340987 PEPMASS=398.366 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C18:0 (delta mass:266.2638) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h21-22H,4-20H2,1-3H3,(H,25,26)(H,27,28) INCHIAUX=FTIQEVPFMLQJJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340987 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340987 SCANS=2582 70.073753 1809.516602 71.085976 15053.0 72.081352 2498.443604 74.289238 1420.74292 79.054703 6229.584473 81.065483 1703.723511 81.07019 33500.398438 81.07457 2230.364502 82.073715 5209.933105 83.085884 11839.908203 84.088989 1570.189331 85.101639 6753.039062 86.096687 410003.125 91.054443 8898.15332 92.057816 2083.273438 93.070122 16498.869141 94.073601 6674.691406 95.085732 53796.550781 96.089035 10756.420898 97.065231 3677.026611 97.101349 10465.724609 98.104836 2757.656494 99.080338 2944.681641 100.076073 4199.500977 105.069992 14439.319336 106.073448 3733.034424 107.085609 23852.125 108.089027 5563.004395 109.064766 1632.731934 109.101387 35274.683594 110.096802 4133.536133 110.10482 10412.677734 111.080566 9991.011719 111.117104 6370.091309 112.083801 3168.101318 113.030907 1582.593506 119.085709 29796.390625 120.088829 11686.416992 120.173744 1431.90332 121.101463 21785.259766 122.060562 2098.555908 122.096375 10105.0625 122.104675 6860.986328 123.116684 12150.977539 124.120277 4205.111328 131.085709 4625.840332 132.102127 214108.734375 133.101212 20284.546875 134.104797 9889.037109 135.080597 2758.162354 135.11705 19874.564453 136.120087 6502.892578 137.095963 2572.676514 137.132172 4224.590332 138.099503 2940.340576 138.135681 2611.436035 143.085495 1908.007935 144.088333 2196.864746 145.101425 9220.595703 146.104889 3700.886963 147.116959 19154.746094 148.120789 8974.895508 149.096008 2765.557373 149.13298 12561.196289 150.135773 6923.679688 157.100555 2613.621826 158.104935 1865.631226 159.116989 8111.038086 160.11998 5032.972168 161.132706 16317.540039 162.136215 9859.194336 163.111176 2111.432373 163.148651 9437.985352 164.114975 1767.284546 164.151047 4873.20752 170.103561 1649.814819 171.116699 8131.914551 172.119507 5006.197266 173.106598 4153.932129 173.132156 8928.779297 174.11026 2449.160156 174.136047 7399.146973 175.148529 12601.308594 176.151566 12969.625 177.12677 2672.624756 177.163727 4232.992676 178.166458 2150.069336 185.133636 2397.072998 186.134338 2118.045898 187.147629 5266.38916 188.150787 4269.832031 189.164185 16023.402344 190.128738 1473.536133 190.167496 9020.360352 191.180206 8503.977539 192.182495 10990.016602 199.146667 2104.117188 200.150421 2066.542969 201.16214 4338.366699 202.166412 3784.009766 203.178375 6303.392578 204.181839 5581.973633 205.194351 2217.848877 206.197433 3606.273193 207.174057 2011.171753 213.16156 2537.88623 215.178558 3097.269287 217.193695 4115.770508 218.197601 3237.444824 226.16684 1780.026489 228.182281 2047.180786 229.195862 1713.261841 243.207947 2622.156982 247.239822 1961.754761 256.211456 2221.885742 258.228271 2788.933838 268.213684 2340.624756 290.253815 4318.555176 302.288116 1726.301514 304.271179 1791.596436 352.354156 4506.864258 370.304443 1818.023804 380.333496 20992.255859 398.340912 62802.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340988 PEPMASS=399.326 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Asparagine-C18:0 (delta mass:266.265) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C22H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-19(22(27)28)18-20(23)25/h19H,2-18H2,1H3,(H2,23,25)(H,24,26)(H,27,28) INCHIAUX=VRILDFZVOKYPHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340988 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340988 SCANS=2583 52.454208 1073.669067 52.733128 1019.712219 55.054695 14322.539062 57.034286 2899.546143 57.070293 18656.125 58.013294 1089.412109 60.081203 33852.363281 60.366055 1327.267822 61.08482 1555.646118 67.054512 27749.574219 67.213402 1385.412476 69.034012 1524.549561 69.07019 35006.171875 69.521423 1279.148438 71.049706 1918.776245 71.085747 19462.195312 71.124489 1119.556641 72.089561 1390.227295 74.024521 7788.208984 74.097092 1717.338989 76.03981 1501.13562 79.055069 13207.081055 80.733482 1313.414307 81.065643 5453.103516 81.069969 119403.78125 82.073265 10769.270508 83.049622 4421.478516 83.08107 2160.053223 83.085617 41714.378906 84.0896 1971.724609 85.023666 13414.838867 85.02845 242779.0 85.065453 5254.508301 85.101219 13032.775391 86.031746 32229.082031 86.096725 1678.284424 87.032997 2652.99292 87.05526 59508.089844 88.035484 1602.601807 88.039207 9531.193359 88.059181 1671.258789 91.055069 14842.519531 93.069862 51675.0 94.07383 3133.939209 95.079979 8526.525391 95.08548 150294.921875 96.084145 1938.650269 96.08976 9685.210938 96.258102 1379.022827 97.064964 10067.533203 97.101196 47211.871094 98.105194 3189.715088 99.04496 2112.049561 99.080452 10283.583008 101.060799 7320.96582 105.069901 38687.894531 106.073944 2462.00708 107.078697 4116.918945 107.085533 85760.78125 108.090019 8493.060547 108.442093 1232.787598 109.065826 2395.901123 109.101219 108259.257812 110.105934 7862.120117 110.667122 1381.62085 111.045418 6613.902344 111.08181 6977.095215 111.116959 16199.03125 113.060127 3696.293213 113.097488 2078.971924 115.0765 6469.584961 116.03434 13607.802734 117.070442 3825.109863 119.085732 56143.632812 120.090263 3090.274414 121.065956 1327.430664 121.101234 86263.109375 122.105957 9044.643555 123.08136 2899.901855 123.116859 44849.738281 124.121429 2541.426514 125.088844 2193.210449 125.097839 9998.410156 125.133995 1926.540283 125.269112 1431.581421 126.023514 1539.821533 127.0513 1877.989258 127.07666 5082.183105 127.113487 6484.674316 129.056137 7503.937012 129.07132 1803.651733 131.085648 19980.222656 133.046936 8580.704102 133.060898 253262.578125 133.101242 67197.445312 134.065231 11550.554688 134.106598 5648.646973 135.08197 1981.3927 135.107849 5073.133789 135.116974 91685.085938 136.120209 11697.9375 137.097748 2552.558594 137.13295 14226.958008 139.113632 11247.84082 141.092941 7932.397461 143.087128 2080.761719 143.106796 10087.984375 144.10318 4558.605469 145.062836 7717.987305 145.101166 31533.71875 146.106384 6148.84082 147.067291 7501.384766 147.106277 4619.813477 147.116898 86945.351562 148.120361 10961.229492 149.096283 32936.402344 149.12204 3566.767822 149.132507 77330.304688 150.136276 14340.505859 151.111954 12625.842773 151.149506 3239.329346 152.116226 1271.403809 153.092178 2431.143799 157.103134 8157.064453 157.123596 4644.885254 159.116745 33754.53125 160.121735 3360.731445 161.097351 2029.765381 161.132401 104154.015625 162.135559 15590.521484 163.113907 6816.591309 163.148087 47307.71875 164.116867 1635.4823 164.15387 6970.983887 165.092621 2912.688232 165.129272 6982.106445 167.108475 5673.143555 169.10199 2583.780518 169.124329 2547.858154 171.119278 6703.796387 173.055862 14665.604492 173.132645 27054.634766 174.138153 4819.792969 175.114914 2487.865723 175.134216 4192.893555 175.148178 74342.0625 176.151489 15061.291992 177.056183 2639.293701 177.130325 8843.722656 177.1642 14854.175781 178.168747 1989.251709 179.143066 10718.643555 180.147858 1863.508667 181.124451 7093.844727 183.118408 1705.756348 185.13295 9757.456055 187.148254 30813.800781 188.15329 5469.951172 189.129486 2012.550171 189.14798 3700.450195 189.163849 71376.429688 190.085083 2380.169678 190.170029 11256.109375 191.145386 5229.548828 191.181351 2773.7771 193.124481 1597.869629 193.161407 8679.376953 195.13826 14696.443359 196.144302 5693.080078 198.138123 1364.373291 199.151245 8298.871094 201.163879 55930.472656 202.170441 10822.646484 203.150299 2366.3125 203.179596 60933.910156 204.186081 12244.623047 205.161682 6599.275879 207.140686 2507.984375 209.154114 13189.144531 210.159729 2283.648193 211.151535 3008.796631 211.205902 19485.818359 213.166992 8388.458984 215.159958 5137.94873 215.179337 91538.710938 216.186264 19628.25 217.162079 3175.460693 217.195221 18737.847656 218.200546 3216.213867 219.174576 10385.487305 220.180084 1706.609131 220.21669 2162.648926 221.153488 10506.254883 223.168976 20980.285156 224.175583 5539.269531 225.166367 2320.968262 227.183014 6413.911133 228.185822 1969.672974 229.194931 41216.609375 230.19841 13308.639648 231.176102 2294.596191 234.112335 1659.297241 235.169342 17981.800781 237.18457 23863.167969 238.190308 3682.417236 239.180984 2488.74707 239.240265 2442.429199 240.23175 11735.15625 241.198456 6397.450684 241.237061 1570.937256 243.210373 58280.878906 244.213806 13770.658203 245.193146 1660.435913 247.172073 3273.962402 249.184967 12271.25293 251.203644 2897.302734 253.198959 6409.760254 254.203552 2781.295654 255.211319 14191.373047 256.219025 2423.279297 257.226044 38908.308594 258.234039 6281.606445 261.185425 4135.45459 263.200012 22240.451172 264.206909 3103.232422 268.227478 15958.344727 269.230713 3806.632568 271.209717 6772.36084 271.245789 2857.181885 273.225769 2608.803223 275.204376 6066.341797 277.220459 7922.37207 281.229736 1770.829102 283.244019 3068.078613 285.22467 2276.422607 285.260986 1981.386597 289.215607 26872.103516 290.223694 6312.370117 291.235382 6228.32666 292.237793 2025.55603 297.259949 2299.895508 303.231506 14919.529297 304.23819 1888.11438 305.251984 1691.045532 309.223907 1645.161743 311.241089 1583.001831 315.23587 1684.451172 317.247192 26279.871094 318.253357 4973.297363 321.26181 5882.915039 322.267212 6803.209473 329.250885 2748.948486 339.268341 16126.652344 340.271759 13061.748047 343.269379 6631.360352 357.278717 32520.431641 358.281769 39645.640625 359.291809 8837.166016 363.308167 4508.047363 365.286682 1890.458618 365.32489 5190.949707 381.315155 18243.462891 382.325317 5785.582031 383.332886 16086.460938 398.326447 51774.636719 399.252686 8003.260254 399.326447 247476.46875 400.255157 2502.5896 400.329712 86075.195312 401.233734 2744.590332 401.338257 27740.355469 END IONS BEGIN IONS TITLE=CCMSLIB00016340989 PEPMASS=399.33 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C16:0 (delta mass:238.2226) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) INCHIAUX=YZWBXGMMZOEBAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340989 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340989 SCANS=2584 71.049484 2687.762451 71.086075 7017.002441 73.065193 30827.744141 75.761948 1786.950928 77.038704 1724.450439 79.054535 13639.110352 80.274117 1598.55603 81.070152 84752.953125 83.049644 2565.023193 83.085815 29904.591797 85.065071 5164.473145 85.101425 4221.005371 91.054283 14045.698242 91.238838 1619.006958 93.070045 34979.246094 93.075584 2590.290283 95.049416 4935.470703 95.085693 70054.039062 96.412338 1686.997314 97.065086 35217.824219 97.101463 7645.122559 97.90184 1879.45752 99.080566 15205.674805 101.060059 1861.832642 105.070061 50446.566406 107.085709 65968.179688 109.065063 14266.814453 109.101387 48967.027344 111.116943 4379.891602 113.096497 2066.727539 115.054649 3905.980225 115.0756 35099.488281 117.070122 22459.154297 118.06617 2179.790283 119.085716 29067.816406 121.065308 9480.355469 121.101433 76504.0 123.042015 10085.441406 123.080551 6145.009277 123.11705 18867.003906 125.09626 27501.964844 127.111908 8888.079102 128.062378 1829.323853 129.070084 2114.260742 131.085724 16878.414062 132.081314 5146.349609 133.101334 28498.679688 135.08078 2059.206055 135.11702 66917.757812 137.058731 4241.391113 137.095764 3085.494141 137.132828 6562.755371 139.112 9436.488281 143.073135 7076.201172 143.085831 6345.164062 144.08107 1185613.875 145.065018 3258.293945 145.10144 60803.667969 147.117065 42170.085938 149.09584 2092.97998 149.132721 39632.046875 151.112167 4596.539551 151.148209 3605.897949 155.06076 2331.183838 157.1017 5635.758789 159.117203 40606.625 161.107681 100763.1875 161.132706 68914.023438 161.146118 3711.567627 163.112411 11043.75 163.148056 17500.212891 165.127762 5232.372559 169.102142 3190.471191 171.116913 7949.502441 172.07663 5487.767578 173.132889 40789.277344 175.148407 30115.507812 177.128937 1786.979126 177.164032 8040.152832 181.083969 1881.293091 181.122513 26261.041016 183.062592 3155.033936 183.139359 2264.585693 185.132904 9139.759766 187.148529 8270.042969 189.164291 16809.744141 191.142868 2129.355469 193.084473 2706.573486 197.133057 2555.95752 197.15419 1787.918701 199.148972 11375.806641 201.163971 13914.147461 203.18013 15682.302734 205.159241 1988.862305 207.099991 4377.642578 209.078979 2470.276855 211.148956 2298.310791 213.163956 6605.771484 215.179993 21710.923828 217.161316 2767.887207 217.195557 56622.234375 227.179855 7544.175293 229.195938 5356.092773 231.211243 7649.624512 233.696075 1890.890747 239.127213 1700.507446 239.179642 2054.172363 241.195938 2567.812012 245.190948 2347.897705 253.195633 13712.707031 255.211197 335594.65625 256.264709 11271.513672 257.227631 5679.406738 267.120819 5405.589844 267.21051 2250.686768 271.206635 4228.657715 273.222717 10264.435547 281.227356 2147.238281 282.280212 5118.104004 283.241882 4505.943359 285.258209 102829.875 299.236572 3303.024902 363.305206 2497.052002 381.315826 76211.179688 382.311493 39761.363281 399.206665 10970.84375 399.328003 223536.953125 399.374847 25724.121094 END IONS BEGIN IONS TITLE=CCMSLIB00016340990 PEPMASS=399.333 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C15:0 (delta mass:224.2144) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C21H42N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(26)25-18(20(27)28)15-14-17-24-21(22)23/h18H,2-17H2,1H3,(H,25,26)(H,27,28)(H4,22,23,24) INCHIAUX=ZOSBDKNSGHYOKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340990 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340990 SCANS=2585 50.980812 2483.707275 55.054798 8509.219727 57.068195 3869.473877 57.070477 40578.167969 59.559513 4126.208008 60.056171 107066.078125 61.767483 2479.296387 67.054596 17232.585938 68.049721 3285.301758 69.070282 34749.199219 70.065529 472150.75 71.049553 44977.621094 71.08593 28377.003906 71.961937 2790.487549 72.081161 48886.8125 74.023888 12123.905273 81.070107 38390.046875 83.085709 24283.722656 83.35891 3375.192627 85.101425 20998.765625 88.075829 13161.723633 91.888863 8704.722656 95.042252 2865.030762 95.060303 20422.417969 95.085632 59335.019531 97.076073 29482.822266 97.101135 19264.978516 97.528618 2750.28418 98.060089 6741.061035 99.04422 3051.253662 99.829689 5485.075684 99.835274 5417.053711 101.596077 3417.670898 102.548271 3315.431396 105.16317 2931.340332 109.101234 29071.701172 111.116943 9709.248047 112.087029 260607.921875 112.494392 2912.358154 113.070915 63424.269531 114.055244 5071.024902 114.102791 75998.351562 115.086716 245253.09375 116.070709 345713.21875 116.082848 5426.362305 123.116768 22614.181641 130.097626 72701.804688 130.107315 4259.912598 133.097412 10327.878906 137.13269 15789.363281 140.081619 7775.29541 141.065918 10513.21582 142.603455 3043.761475 143.835739 2863.539551 144.045853 2887.99292 151.14711 3113.705811 157.108582 38106.207031 158.092621 783396.5 159.076813 14927.099609 175.119171 438898.03125 181.249283 2851.528809 184.241333 3086.715332 207.477432 3773.037598 224.058502 4389.174805 242.248199 40760.390625 294.277618 6187.484375 295.311768 4963.089355 296.29422 20360.589844 321.289642 13540.488281 336.299805 16074.09668 339.301147 72299.632812 340.285004 250694.046875 381.322693 25873.865234 382.306976 214101.71875 399.224091 13782.554688 399.249634 9526.922852 399.333466 2333545.5 399.442688 14692.860352 399.471741 5713.711426 END IONS BEGIN IONS TITLE=CCMSLIB00016340991 PEPMASS=399.335 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C16:0 (delta mass:238.2273) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) INCHIAUX=YZWBXGMMZOEBAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340991 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340991 SCANS=2586 51.02359 1412.469727 55.01836 1731.544556 55.054699 18665.976562 55.056839 1534.84668 57.034142 1586.033936 57.070312 62160.492188 57.072918 3253.482666 60.044819 8388.62793 62.060383 26350.988281 67.054558 31429.414062 69.070145 53145.472656 70.065269 3345.083252 70.073578 3332.202881 71.0494 2822.516113 71.085823 44508.605469 72.081245 2044.881836 73.028671 3994.104492 74.060417 1630.862793 74.096695 11177.066406 79.054398 7729.291504 80.771233 1829.081543 81.070007 68334.703125 82.07328 3716.683105 83.049706 2226.4375 83.085564 48434.046875 84.080856 10836.356445 84.088539 1945.008179 85.028503 9833.033203 85.064613 2449.571533 85.101196 32510.345703 86.05986 1490.243042 86.096474 33176.691406 87.092255 2242.123291 87.099709 14337.025391 88.075768 2477.002441 91.054459 3761.401855 91.631996 1792.21106 93.069984 20935.724609 93.401215 1985.062012 95.085533 91940.265625 96.088867 8111.110352 97.064651 11859.916992 97.101189 35151.148438 98.059975 8759.024414 99.080338 3632.808838 100.075417 2413.049805 102.091499 4624.351074 105.070061 17802.050781 107.085724 16230.65918 108.089233 2268.648438 109.101112 76488.539062 110.060265 2121.77417 110.104698 7739.440918 111.080406 4309.963867 111.116638 10711.328125 111.361145 1994.046509 114.09111 4439.371094 116.071129 13049.932617 116.107201 2561.115723 117.056046 2467.726807 117.069702 25720.330078 118.065102 12803.983398 119.085426 15724.518555 120.088562 2474.768311 121.101303 26751.775391 122.104561 2407.613281 123.079697 2013.519653 123.116653 28478.96875 124.120438 4123.40625 125.060257 2319.770996 125.096214 1975.356812 127.074257 2167.238525 131.085785 13498.37793 132.080627 28949.160156 132.089233 2768.117188 132.10141 16607.476562 133.101334 14330.232422 134.104843 3229.796875 135.080215 3258.994873 135.117004 20347.054688 137.059219 4241.865723 137.132355 11215.573242 140.070786 4086.810791 143.072922 15700.011719 144.08075 7138849.5 145.084152 251561.421875 145.101959 7777.139648 147.116425 13332.263672 148.075439 2203.160645 149.096497 3712.400146 149.132385 8615.671875 152.070267 3924.441406 155.085327 7769.850098 157.101013 15717.112305 159.091782 8487.212891 159.117081 13442.474609 160.075699 21595.480469 161.107315 764177.75 162.111115 27360.617188 162.135895 2948.269775 163.076172 2141.675049 163.111389 3709.697998 163.149689 2784.382324 169.10083 2479.445068 171.116913 7840.977539 172.075439 24125.300781 173.132156 3903.168701 174.136017 3776.489746 175.111389 7984.361816 175.147919 3835.79248 177.126877 2593.349121 177.163483 3924.68457 185.132263 2777.066895 187.147812 3940.827393 189.163116 3039.575928 199.147247 2608.771973 200.108734 2672.014893 201.164551 6980.36377 202.167007 4300.541992 205.194931 3481.009521 211.147537 2609.479248 213.164047 3189.860107 214.167648 3518.888672 215.142746 2325.596191 215.179337 7419.98877 216.182892 3693.776611 227.17894 7542.120605 228.181854 13339.344727 240.268204 2291.676514 241.198975 2202.369385 245.189423 3862.062012 246.19313 8901.112305 252.267715 13530.385742 254.283035 8331.532227 255.210052 4688.161133 256.263153 84492.601562 268.261627 2256.528076 269.229126 11219.6875 270.232422 3860.075684 282.278168 39692.167969 283.281799 2969.524902 289.251862 3281.289062 298.263641 3248.380615 320.239838 2835.937744 336.32254 2548.027588 338.250763 26312.083984 338.338562 2854.008057 339.253998 9741.892578 352.358063 14741.75293 353.362305 5885.544922 363.304413 4538.38623 364.794281 2521.130127 370.30954 7582.38623 380.266266 2879.121582 380.310181 3803.734863 380.346771 10921.03125 381.312286 42310.246094 381.360687 2372.939453 382.309906 249755.09375 382.367584 16805.988281 383.313873 22563.677734 398.271606 29062.679688 398.350067 20205.146484 399.276611 20241.632812 399.336334 325033.75 400.337952 31660.728516 END IONS BEGIN IONS TITLE=CCMSLIB00016340992 PEPMASS=399.361 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C17:0 (delta mass:252.248) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C23H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22(26)25-21(23(27)28)18-16-17-20-24/h21H,2-20,24H2,1H3,(H,25,26)(H,27,28) INCHIAUX=NPBSXPIYSCMTDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340992 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340992 SCANS=2587 81.069916 26847.615234 83.085709 23096.935547 84.080879 1585620.875 84.530342 1887.9823 85.064842 3472.179443 85.101303 22632.914062 95.085503 42278.320312 97.101303 21595.474609 101.107292 38232.976562 102.055153 3047.136719 102.091164 5121.504395 109.101479 25004.804688 111.091789 4472.587402 111.116936 3714.659668 112.075668 35478.507812 116.070374 5044.040527 123.116837 14110.845703 129.102234 1221195.5 130.086288 731090.3125 137.133011 2587.618896 142.371368 2265.281494 147.112808 462763.9375 158.081268 13887.15625 159.084564 3764.850098 162.67041 2356.959473 197.896072 2198.618652 270.278687 13620.479492 287.11557 3012.609375 296.29422 557037.0 309.777985 2107.853516 334.461273 2104.032471 336.326355 25345.984375 363.337677 44231.28125 377.445129 2388.162354 381.350098 64783.496094 382.33197 41409.6875 399.358795 1244935.875 END IONS BEGIN IONS TITLE=CCMSLIB00016340993 PEPMASS=400.284 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:2 (delta mass:234.1981) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h12-20,23H,2-11,21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=DJPLILPSVOMVSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340993 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340993 SCANS=2588 57.070095 1747.796387 57.365551 1507.495117 81.069763 2325.351318 81.799622 1746.216431 95.085152 1959.199097 109.100594 2505.423828 120.072708 3679.142334 120.080803 70408.609375 163.636078 1831.784668 166.086426 48849.710938 167.749771 2111.354492 235.292969 2155.963135 287.149994 1889.896851 333.552856 2226.51001 372.585785 2127.576416 399.314819 2431.611084 END IONS BEGIN IONS TITLE=CCMSLIB00016340994 PEPMASS=400.288 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C17:1 (delta mass:250.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC=CC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C22H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19-27-2/h16-17,20H,3-15,18-19H2,1-2H3,(H,23,24)(H,25,26) INCHIAUX=XIUSWLNIZBREGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340994 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340994 SCANS=2589 51.442867 1068.078613 51.994221 1256.644897 55.05471 7093.331055 56.049988 62415.691406 57.070358 8295.916992 59.82497 1198.341797 61.011078 14376.542969 67.054657 10273.166016 69.07019 18720.048828 71.085815 4813.23584 72.081238 1228.377319 74.060333 2333.450684 79.05452 4380.294922 81.070091 20631.435547 83.085754 11581.630859 83.42453 1326.850464 85.02845 2259.661865 86.096535 120772.601562 87.099762 1977.345947 88.112473 6552.547852 91.054276 2074.467773 93.069862 9298.753906 95.085548 20919.466797 97.064819 15330.908203 97.101257 13026.135742 98.067719 1594.071045 99.080643 1441.009644 102.055107 10783.681641 104.052856 211677.453125 105.036736 3429.487305 105.069878 32855.023438 107.085701 8327.402344 109.06469 7810.437012 109.101288 12253.120117 110.068298 4030.304688 111.080215 3787.21582 111.117012 4275.950684 119.085518 4059.671631 120.080475 3375.216064 121.06488 12802.303711 121.101219 15143.099609 122.062744 2608.017578 122.096382 30605.708984 123.079956 1877.348633 123.116859 5699.499023 127.111778 2680.204346 131.085648 3691.636719 131.99939 1462.980103 133.031769 117952.40625 133.101227 2156.535889 135.116776 14856.992188 136.075668 2155.186768 137.132339 1740.973022 138.091553 4454.456055 145.100311 2041.726807 149.096512 1720.297119 149.132843 5496.907715 150.058365 324590.25 159.116791 2645.809814 163.147736 3413.664795 171.116135 1940.60437 177.162933 1782.458618 197.098816 1549.365479 230.161835 1548.549194 233.226959 6123.504883 251.236923 5337.062988 285.19519 1823.904297 306.279205 6874.734375 311.295105 6371.056641 336.325867 10268.454102 352.284454 39898.007812 353.290771 1706.959473 354.283295 4152.359375 372.327881 6975.828613 382.323334 1465.618896 400.28125 31993.544922 400.326477 11667.424805 END IONS BEGIN IONS TITLE=CCMSLIB00016340995 PEPMASS=400.305 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C17:0 (delta mass:252.2446) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C22H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)23-19(22(27)28)17-18-21(25)26/h19H,2-18H2,1H3,(H,23,24)(H,25,26)(H,27,28) INCHIAUX=PNXFYKPSFTUVDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340995 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340995 SCANS=2590 79.054398 17752.636719 81.069992 1030313.8125 83.085594 936913.75 84.044441 9551246.0 85.028267 124090.125 85.064735 64005.160156 85.101227 327675.125 93.219261 10249.760742 95.085457 1605196.875 97.101135 931335.4375 99.080284 21450.839844 102.054893 6723536.5 109.101112 993695.3125 111.116768 305743.65625 115.138283 15460.568359 123.1166 474489.5625 125.132698 69506.539062 130.049774 22344514.0 131.033997 154739.40625 137.132355 310865.9375 139.148193 21072.574219 142.427505 11672.197266 148.060272 23378590.0 151.147949 139877.875 165.16333 112991.484375 170.091415 16587.800781 179.179214 49363.085938 235.242035 135175.1875 253.252151 91479.140625 354.298676 79107.757812 382.296478 120274.492188 400.305908 609559.25 END IONS BEGIN IONS TITLE=CCMSLIB00016340996 PEPMASS=400.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Citrulline-C15:0 (delta mass:224.2139) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C21H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(25)24-18(20(26)27)15-14-17-23-21(22)28/h18H,2-17H2,1H3,(H,24,25)(H,26,27)(H3,22,23,28)/t18-/m0/s1 INCHIAUX=QQHLXAFDJXAQIV-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340996 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340996 SCANS=2591 55.05476 21667.246094 57.034039 3353.112549 57.070415 76056.585938 58.073738 2358.890869 58.528351 1347.815063 59.049694 2165.250488 67.054619 44185.398438 68.057945 1500.465454 69.034004 2176.384766 69.070251 99072.796875 70.065483 333487.59375 70.073654 8049.212891 71.049561 9781.092773 71.068779 11838.90918 71.085892 80665.351562 72.089355 1695.167236 73.065018 1782.334229 74.096619 1635.067993 79.054314 10556.302734 79.252243 1256.214111 81.033669 1786.55188 81.070099 129068.476562 82.073448 6703.790039 83.049408 10188.06543 83.085739 84545.203125 83.090782 2403.718262 84.089027 3215.811768 85.065125 11053.022461 85.101341 45090.480469 86.060112 8308.919922 86.104469 1921.84375 87.091972 1935.465332 91.054245 6671.469727 93.070007 21057.787109 95.049217 7392.285645 95.085632 163584.25 96.044655 1641.086792 96.088882 13624.0625 97.065048 17762.302734 97.076073 7679.292969 97.101295 83358.859375 98.060081 1531.147705 98.10482 5584.706543 99.044235 13672.18457 99.080551 20344.048828 99.117371 1712.036743 99.798866 1286.812866 101.059822 8058.515625 105.033928 1309.104736 105.069954 10593.982422 107.049271 1902.207153 107.08577 21500.951172 109.065071 9550.466797 109.101318 93302.617188 110.104561 7775.041504 111.044281 3489.469971 111.080429 11046.561523 111.116898 64252.167969 112.120255 2990.085693 113.071053 439849.34375 113.096375 6581.776367 114.055099 139498.09375 114.074203 19490.361328 115.058678 5860.252441 115.086708 249763.5625 116.070831 22486.146484 116.090302 11893.15625 119.048737 1873.603638 119.085777 8892.512695 121.064827 6309.817871 121.101418 14056.897461 122.104759 1619.994995 123.080437 9976.306641 123.116943 59313.855469 124.120636 2669.631104 125.060043 8628.366211 125.09613 20984.742188 125.132515 23512.804688 126.099495 2095.988037 127.074989 5630.406738 127.112419 5313.696289 129.054901 2291.588135 130.098221 1651.215454 131.085175 2504.667725 133.10173 11975.929688 135.080521 3324.777344 135.116714 8665.892578 137.096481 8322.507812 137.132416 32653.578125 138.135544 2591.593994 139.075394 2431.352783 139.11232 5025.952637 141.065674 16000.708008 141.09108 7694.144043 142.050247 5333.186523 143.070358 2509.593994 143.085556 2637.088867 143.106918 2729.630371 145.101898 3197.266846 147.116974 8365.360352 149.096741 6052.944336 149.132629 5935.622559 151.07576 2149.856689 151.112061 15122.879883 151.148499 22064.720703 153.091385 6247.102539 153.127884 2252.334473 155.107254 7850.388672 157.101151 3428.813965 158.092789 2022.109863 159.076675 1476698.875 160.080383 88225.015625 161.095657 2595.718018 161.132889 7456.369141 163.111557 7352.22168 163.148926 2261.552246 165.09137 5557.467773 165.127472 6427.431641 165.163971 2713.804443 167.107101 3239.675781 169.086624 1839.775635 171.101791 1580.754395 171.116562 2419.351318 171.592819 1532.795288 172.133011 1601.966797 173.132324 2405.81958 175.11116 1785.963257 175.148575 3242.057617 176.0905 1639.692993 176.102371 11887.735352 177.164642 2507.483887 179.10672 3483.864014 179.143219 2844.10083 181.123428 2973.227051 183.101486 6594.317383 183.138214 2662.827881 185.13092 1840.722778 189.112183 9765.005859 189.127472 2495.471191 191.14267 1673.361572 193.122314 2467.155273 193.159424 1937.70752 195.138168 9219.621094 203.143524 1316.06665 205.122025 1936.123169 207.138321 5922.907715 207.211044 17932.546875 208.213547 1744.335449 209.116608 3159.179688 211.169556 1861.523926 221.153763 2549.775879 223.134094 2250.519775 224.238525 13171.732422 225.111526 1660.216553 225.222321 10634.242188 225.240494 2043.775879 227.12825 3176.199951 237.148163 1930.731079 239.165634 2072.018555 242.248016 35479.253906 243.252533 6574.490234 249.185379 6107.181152 259.205078 1802.880249 265.506317 1633.385986 271.06897 2336.087158 277.215515 22119.839844 278.220123 6003.414062 295.153412 1656.567993 296.294647 8764.066406 321.291016 5823.518555 322.296661 1488.807251 337.284607 2138.827393 339.301422 24365.945312 340.304932 7707.23291 345.144257 7095.597656 347.258423 3088.994385 351.252289 20581.519531 352.25769 5852.379395 358.151093 2592.590088 365.23587 2908.070312 365.278473 19304.140625 366.283539 3291.943115 383.290985 221139.5 384.244232 2870.18457 384.293854 59879.023438 400.244476 1742.802979 400.315369 1458.356079 401.210052 32639.291016 401.284027 10380.972656 END IONS BEGIN IONS TITLE=CCMSLIB00016340997 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C18:2 (delta mass:262.229) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) INCHIAUX=OAPVDJGNLBBWKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340997 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340997 SCANS=2592 50.3498 2020.910034 50.394924 1533.667969 52.090958 1339.906616 55.018623 3622.613525 55.054752 35638.167969 55.057152 1859.116333 57.0341 3628.818604 57.070362 33646.433594 60.045155 3056.401855 62.060699 2241.966309 67.054626 78308.53125 69.034073 3749.991943 69.070251 77484.15625 70.073761 2570.983398 71.049591 8229.314453 71.085815 26109.111328 73.028648 13301.12207 74.060204 1824.369385 76.021904 2262.57251 79.054504 24508.505859 79.177826 1585.072998 80.057709 1626.723633 81.070045 149181.3125 82.073692 9565.026367 83.049454 8075.543457 83.085632 58515.953125 84.08091 1747.763916 84.089012 1993.267456 85.028793 2248.754883 85.064987 19310.197266 85.101242 11929.121094 86.06044 10008.72168 86.096504 45490.980469 88.039452 3426.751221 89.059662 2313.290283 89.469955 2031.611938 91.054283 32309.238281 93.069916 95580.15625 94.073311 3886.475342 95.049187 3368.629395 95.085548 175605.421875 96.089027 12949.966797 97.064804 18121.5 97.101212 53293.089844 99.044098 32454.890625 99.080353 14177.874023 101.059753 44684.601562 102.055305 1680.155396 102.062973 2657.864502 103.054153 8274.995117 105.069862 44829.257812 106.073334 2907.722656 107.085564 73394.320312 107.233505 1526.673096 108.088898 7208.79248 109.065056 8453.06543 109.101189 125053.171875 110.104553 10603.632812 111.080284 14905.673828 111.116913 19921.566406 112.075272 1967.134033 113.095894 3088.130615 115.075386 8750.081055 115.596825 1632.88916 117.054626 21217.662109 119.085609 54318.402344 120.081001 3532.31958 120.089218 6559.725586 121.064812 1417745.25 121.101028 82149.4375 122.068047 38080.785156 122.104767 10010.00293 123.080353 10558.450195 123.116867 45325.308594 125.096153 14600.557617 126.091133 1797.358643 127.075523 9259.830078 127.111816 3122.743164 128.107376 1898.976929 131.085434 14681.333984 132.101837 26383.949219 133.061356 3444.000488 133.086166 2456.600586 133.10112 60687.507812 134.044418 2808.581787 134.104843 9987.395508 135.044586 3549.91333 135.080521 9324.933594 135.11673 82786.085938 136.075638 23268.408203 136.120239 15215.775391 136.481308 1620.040039 137.059891 22356.75 137.096313 14080.011719 137.132675 17973.78125 138.09137 442295.78125 139.094574 9850.073242 139.111359 2847.458252 141.091156 3936.20166 143.084961 6273.261719 143.107162 3801.184326 145.100967 25795.275391 146.060791 2369.994141 147.080505 3982.619873 147.116898 65691.414062 148.120605 8393.414062 149.096176 22052.570312 149.121033 2548.513428 149.132584 67658.703125 150.135681 7563.23877 151.075516 3247.246582 151.112091 13506.635742 151.148071 9229.87207 153.091034 3551.282227 153.126968 2111.602539 155.106445 2914.431152 155.142838 2205.812744 157.101669 11531.111328 157.122635 2785.462891 159.080795 2126.64209 159.116867 26924.132812 160.075348 1977.399658 160.120285 9099.237305 161.095932 6594.575684 161.120239 3236.243652 161.13266 59980.570312 161.146255 2563.954102 162.136185 10227.172852 163.075577 10092.290039 163.111755 12756.876953 163.148087 32867.582031 164.07074 19592.767578 164.151978 7694.844727 165.091446 8466.697266 165.127762 4127.987793 165.164108 7558.61084 167.10672 4017.37085 167.143631 2262.395996 169.101303 6458.148926 169.122604 3246.639648 171.117157 9752.344727 173.096161 3219.229736 173.132675 19396.755859 175.112152 9524.93457 175.1483 45131.695312 176.152512 12032.522461 177.091415 18097.761719 177.127563 17164.208984 177.163696 17795.451172 178.131393 2279.017822 178.167313 2081.156006 179.106979 2256.269775 179.143204 2582.358887 179.179657 3197.838379 181.121735 3136.790527 181.157654 1945.851807 183.116943 9192.772461 183.137878 2483.641357 184.073471 3147.441406 185.132507 12732.727539 186.137741 2672.705811 187.148422 25601.085938 188.152298 2934.61084 189.090973 2777.118408 189.127945 12034.03125 189.163681 24186.953125 190.167252 7090.19873 191.106628 7380.132324 191.143524 2502.19873 191.17984 4017.16626 191.812317 1637.654785 193.12149 2536.908936 195.138153 9765.84082 196.1418 2458.511475 197.133194 3450.873535 199.148254 13469.243164 201.163651 27295.939453 202.166489 4112.541504 203.142715 14553.639648 203.179626 23950.9375 204.182556 2047.095337 205.122345 3772.815674 205.158447 6067.301758 206.117081 7044.835938 207.138306 2246.352295 207.173584 2318.983887 209.152878 4096.911621 211.148102 22160.699219 212.150818 2374.812256 213.164246 7578.391602 215.143555 3592.759766 215.179642 43673.238281 216.182175 14856.87207 217.158798 9757.796875 217.19458 11725.844727 218.199158 1930.584106 219.211502 2111.958008 220.133102 10238.817383 221.154114 3456.281738 223.16925 3378.564453 225.164215 9511.924805 226.168991 2073.213867 227.178925 6923.23291 228.182877 2069.671387 229.158844 16611.46875 229.194702 20364.087891 230.160812 3178.915283 230.197525 8385.806641 231.174545 10065.720703 234.148209 10011.44043 235.169022 6405.215332 237.162384 2225.328125 237.184586 10987.25293 237.221039 8802.750977 238.188782 2288.44873 239.179413 2278.338623 240.182297 1820.86084 241.194412 2954.103516 243.174271 11900.911133 243.210388 17641.726562 244.213272 6785.553223 245.188828 1878.794189 245.225906 14645.273438 247.169479 2739.304443 248.164215 7447.59375 249.184555 9009.025391 250.185684 2894.193848 251.200821 2039.785278 252.267807 9261.666016 253.19426 2391.102295 255.209595 3411.862305 257.188965 4065.045898 257.226074 3890.107422 259.168152 1674.925049 260.165924 2476.730957 262.180695 6965.96582 263.199402 17358.033203 263.235504 9404.208984 264.203949 2984.130859 264.268372 51646.335938 266.283234 3880.893799 273.220215 2311.956787 275.200714 6810.158691 276.196594 6700.832031 277.215088 6729.197266 284.29422 58091.101562 289.216034 14369.192383 290.214874 7689.307129 291.231262 2811.318359 297.254791 3380.218018 302.211365 2511.39209 303.229858 9332.220703 304.232544 3785.704834 305.244843 1963.198975 311.295044 27014.998047 312.283112 2134.413574 317.246155 7203.01709 318.246521 3431.125732 321.256348 20086.568359 322.259735 11369.682617 323.269409 2822.925049 327.201904 2466.652832 330.242889 2034.877563 339.267303 19550.919922 340.271149 15372.268555 341.27948 2390.067871 353.36142 3037.036377 357.280334 2745.314941 358.2435 4264.394531 358.280701 14139.31543 359.289276 3137.456055 365.303986 2108.582275 381.313934 3723.001709 382.323853 3963.750244 399.307892 434833.5 400.316498 339554.15625 401.267456 3969.729004 401.319794 19336.986328 405.974579 1811.369751 END IONS BEGIN IONS TITLE=CCMSLIB00016340998 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C18:2 (delta mass:262.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) INCHIAUX=OAPVDJGNLBBWKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340998 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340998 SCANS=2593 79.054375 45837.234375 81.069962 244823.828125 83.085564 88811.976562 84.213257 3699.834717 84.722778 3751.439453 85.064575 5962.840332 85.10128 6026.184082 85.257896 4414.725586 86.060028 26110.605469 91.054131 98438.546875 91.822395 3849.034912 93.069847 235955.140625 93.075813 7552.516602 95.049088 25223.865234 95.085464 285848.15625 97.064705 24568.207031 97.101074 74494.429688 99.080368 5480.476562 103.054108 79343.078125 105.069649 41929.59375 107.005058 9966.523438 107.085503 41382.296875 109.101166 142049.625 111.080124 16300.774414 111.116951 10013.319336 114.091164 17113.345703 119.049133 5376.206055 119.085548 41300.234375 121.064682 6217414.0 121.100159 66061.890625 123.116745 67629.835938 125.095985 6816.553711 128.10672 7032.389648 133.10083 67195.1875 135.116547 35960.6875 136.075668 114851.59375 137.132416 25881.527344 138.091232 1877037.625 139.111588 6650.869141 146.060242 4745.195801 147.116364 46123.679688 149.132446 21493.820312 151.111099 5265.67334 151.148132 17858.466797 155.080399 5803.234375 158.981659 3937.822998 161.132202 40194.046875 163.148041 21815.082031 164.07045 92492.78125 165.127182 5288.189453 165.163803 10265.217773 174.183914 3962.335449 175.148361 25265.21875 179.142624 4252.847168 179.179138 21507.533203 189.164215 8405.353516 198.685272 3965.700195 200.998016 4526.851562 206.117752 18692.728516 220.132675 41071.804688 221.227493 7989.708984 232.134369 4630.916016 234.148178 40981.820312 245.226013 76959.125 248.164169 38515.097656 260.164978 10111.453125 262.180237 41111.0625 263.236694 44176.511719 274.181122 8765.785156 276.195526 30937.21875 280.230042 3675.077637 280.263397 25695.859375 288.196106 16200.248047 290.211548 21896.498047 302.210876 17223.740234 304.226929 18999.65625 305.155304 3737.840332 306.274872 5197.355957 311.295319 8255.452148 316.227753 16864.941406 318.243225 26334.607422 332.259186 6470.378418 344.259125 7857.146484 359.237305 32622.892578 372.028168 29889.806641 400.022797 18669.828125 400.320953 1076953.0 END IONS BEGIN IONS TITLE=CCMSLIB00016340999 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C18:2 (delta mass:262.23) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) INCHIAUX=OAPVDJGNLBBWKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016340999 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016340999 SCANS=2594 71.085823 2391.330078 79.054276 4333.181641 81.070007 21184.654297 83.085678 6545.09375 86.06015 2405.106201 91.05407 13418.576172 93.069832 26222.800781 95.049095 7657.898926 95.085571 16498.869141 97.101112 2751.268555 103.054245 9776.925781 105.070068 3954.085449 107.085487 5082.48584 109.101135 8064.73291 119.085541 4045.987793 121.064713 383200.90625 123.116753 3124.03418 133.101669 4127.633301 135.116577 2375.797119 136.075867 4969.322266 137.059402 2061.362549 138.091263 77863.882812 147.116058 2258.215332 149.13205 1634.947754 161.132187 2066.967041 164.070465 3559.861816 177.36795 1914.766479 220.133575 2248.683105 234.149948 2577.696045 237.159302 1859.602417 243.363953 1912.215942 245.226913 2436.015137 247.930923 1722.089478 248.165298 2033.292847 311.292603 3494.637695 315.034546 1747.189697 382.318756 4316.850098 400.320404 53617.171875 400.369049 5506.497559 414.518311 2028.890869 END IONS BEGIN IONS TITLE=CCMSLIB00016341000 PEPMASS=400.358 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C19:1 (delta mass:278.2611) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC=CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C27H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(29)28-25-24-26-21-18-17-19-22-26/h17-23H,2-16,24-25H2,1H3,(H,28,29) INCHIAUX=BBXOPWQJGWAFOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341000 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341000 SCANS=2595 53.038864 73769.609375 55.051968 57511.1875 55.054531 722278.0 57.070175 660815.3125 66.52108 25880.845703 67.054382 306815.8125 67.961952 160432.0 69.069946 1142407.25 71.049019 46943.304688 71.085632 382362.90625 73.528549 27170.080078 77.038513 58573.605469 79.05423 456062.5 81.069908 400819.75 83.085518 715180.6875 85.065155 53158.617188 85.101372 171919.0625 87.430336 23170.734375 90.869499 27417.630859 91.054245 31482.330078 93.069824 190221.5 95.049217 104055.757812 95.085579 505330.78125 97.064873 117925.570312 97.101212 512620.90625 99.0802 38047.074219 103.054359 274173.59375 105.069939 17838840.0 107.085426 158316.03125 109.101204 309902.96875 111.080437 100465.742188 111.116776 182609.203125 114.049774 27397.869141 120.080772 114631.804688 121.101334 188806.609375 122.096382 9845781.0 123.116821 55148.246094 125.096153 43710.078125 125.132584 42271.085938 130.06514 90475.875 135.11705 193446.734375 146.096161 142739.046875 148.075714 509516.03125 149.132889 106075.8125 163.148346 44698.183594 170.877579 26591.435547 177.163773 30722.382812 190.122879 209468.546875 204.138184 251460.84375 205.194489 26988.332031 218.154129 244198.65625 232.169662 208776.828125 246.185257 194823.75 250.517471 31699.455078 260.201569 159015.796875 261.257324 86683.695312 266.693573 28026.666016 274.216553 173519.078125 288.231384 176337.65625 296.295502 32334.626953 302.247162 199992.328125 316.263824 164560.796875 330.279724 102305.0625 344.296082 92173.773438 346.837341 37361.039062 358.311523 80803.039062 400.357422 6920928.5 END IONS BEGIN IONS TITLE=CCMSLIB00016341001 PEPMASS=402.299 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:1 (delta mass:236.213) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-20,23H,2-13,21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=SJBBJFPVIVXQCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341001 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341001 SCANS=2596 75.930038 1527.009644 81.485527 1557.025024 83.14138 1498.569824 85.640511 1544.700806 104.053032 2283.927246 106.048729 3828.408447 109.545372 1471.460205 112.543221 1519.418457 120.08078 19753.722656 150.937378 1512.210693 152.054077 3262.682129 155.480453 1658.192749 166.086716 19769.564453 171.755722 1506.616699 220.35582 1542.135986 420.666168 1874.113037 END IONS BEGIN IONS TITLE=CCMSLIB00016341002 PEPMASS=402.3 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:1 (delta mass:236.2138) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-20,23H,2-13,21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=SJBBJFPVIVXQCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341002 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341002 SCANS=2597 77.039177 14448.515625 79.054863 38321.25 81.070473 132986.5625 82.073479 4730.655273 83.086121 86638.789062 85.065445 5045.522461 85.101776 5752.927246 86.060516 11066.455078 90.846916 11430.191406 91.054611 33299.132812 93.070328 81452.429688 94.074234 3422.575439 95.049286 15401.290039 95.085999 117400.46875 96.089348 5561.531738 97.065308 11605.805664 97.101654 63478.179688 98.104874 4394.287109 99.08078 5341.599609 103.054558 135928.703125 103.061142 5713.45459 104.057358 7072.372559 105.070053 12023.750977 107.049294 28581.945312 107.085838 44700.933594 109.101479 58329.640625 111.080742 6403.962891 111.117508 23019.564453 113.096062 3487.641846 118.064796 2786.972656 119.08551 16361.004883 120.080986 7057038.0 121.065292 14293.854492 121.084343 659301.25 121.101212 117272.304688 122.067902 3776.067627 122.087814 15788.185547 122.096489 3261.062012 122.104683 7057.676758 123.11692 40170.144531 127.111122 3034.127441 130.538437 2645.089844 131.04921 140094.46875 131.085175 4999.884277 132.052734 17417.619141 133.100983 5357.39209 135.116821 96612.757812 136.120377 12123.516602 137.132355 29308.333984 138.091766 2985.940918 138.13501 3365.120117 139.111481 3140.491211 145.100632 3806.394531 146.06015 15400.668945 146.081039 39726.820312 147.11673 11331.485352 148.0755 6723.354492 149.059692 155655.296875 149.13295 32552.878906 150.063553 16979.095703 151.148132 5229.187012 153.126816 5012.878418 159.116959 4436.276367 161.132614 5239.089844 163.147873 11291.922852 166.086273 5004485.0 167.089737 566747.25 168.091461 24095.996094 173.132553 6464.458984 175.148148 5085.625 189.164398 5634.472656 203.178314 5366.023926 215.180115 5439.977539 219.211288 20410.773438 220.213196 4894.117676 237.221222 50111.5625 238.22435 6681.218262 244.650314 3605.390381 245.227798 3582.520508 271.240295 5910.876465 340.357544 12151.486328 356.295624 54895.550781 357.297424 18395.65625 384.291229 3355.532227 402.249664 5568.936523 402.29892 142746.8125 402.388245 34478.996094 403.242218 6701.950195 403.299225 35340.609375 403.395874 14390.749023 404.294647 7136.026855 END IONS BEGIN IONS TITLE=CCMSLIB00016341003 PEPMASS=402.3 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:1 (delta mass:236.2138) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-20,23H,2-13,21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=SJBBJFPVIVXQCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341003 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341003 SCANS=2598 81.070328 1804.983398 81.973938 1354.301392 106.048401 3372.907471 120.080795 57203.242188 121.516037 1482.290405 122.812386 1938.500977 150.05928 1866.439819 152.054504 2118.522461 166.086456 31217.271484 166.996613 1828.151489 187.289429 1911.181396 344.320282 1689.099609 END IONS BEGIN IONS TITLE=CCMSLIB00016341004 PEPMASS=402.301 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:1 (delta mass:236.2148) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-20,23H,2-13,21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=SJBBJFPVIVXQCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341004 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341004 SCANS=2599 70.065536 13036.4375 70.618828 3726.724609 71.085869 35858.878906 72.041115 3806.787598 72.044754 39638.019531 72.0811 2350.488525 74.096794 4162.475586 77.038902 5541.286621 79.054482 51671.582031 81.070129 174466.34375 82.065544 11074.386719 82.073433 5111.416992 83.04908 3623.404053 83.085754 106029.398438 84.080978 3757.17041 85.064873 4467.45752 85.101379 11327.361328 86.060112 9280.185547 86.096626 3098.435059 91.054237 33738.535156 93.070015 99723.125 94.065216 2950.085693 94.073059 3972.064941 95.04924 8405.232422 95.085655 221646.09375 96.080879 32266.642578 97.065018 17454.376953 97.101311 71015.203125 98.096703 2443.21167 99.08094 2351.599854 100.075577 2549.887207 103.054283 76408.210938 105.07 48246.40625 107.049164 20707.197266 107.085655 85713.882812 108.081024 33643.214844 109.064827 10240.257812 109.101326 103976.460938 110.096336 4804.661133 110.104294 4837.778809 111.08049 10365.030273 111.116966 27927.111328 117.069618 12489.960938 119.085655 37368.203125 120.080902 2820714.5 121.065247 3157.600342 121.10128 101698.484375 122.096336 15488.428711 122.104622 5514.389648 123.080261 7083.254395 123.116974 51896.152344 124.119835 3728.120117 125.096169 3936.6875 125.132431 8416.446289 129.069412 3418.703613 131.049347 63578.832031 131.085709 30922.164062 133.101196 55095.28125 135.080429 10101.240234 135.116898 88499.554688 136.084152 5914.285156 136.11174 5337.526855 137.096527 5910.885254 137.132751 28021.730469 139.111389 2676.602539 143.085434 9635.157227 145.101227 47603.152344 147.11702 51146.441406 148.075974 4939.763672 148.119949 4042.595215 149.059906 49682.882812 149.096283 148219.15625 149.121414 2961.932373 149.132706 58367.339844 150.099716 82711.585938 151.111267 4141.615234 151.148239 12527.620117 151.158691 2420.422119 153.09082 14826.696289 153.126541 2888.481201 154.094391 9352.257812 157.101639 14042.128906 159.11705 63130.914062 161.094864 4454.820801 161.132675 45357.222656 162.136597 2494.299561 163.112213 8953.613281 163.147858 24182.703125 165.0914 34372.386719 165.126831 2540.346924 165.163589 5417.099121 166.086411 1514752.0 167.106873 2689.49707 171.118073 12979.376953 173.132874 28556.492188 174.104126 5013.908203 175.112259 22945.398438 175.148315 20716.660156 176.115143 11776.53125 176.143738 2798.43335 177.090561 3211.625244 177.127548 8648.758789 177.162964 11890.048828 179.180038 4050.964355 185.132874 14453.695312 187.111511 3673.182129 187.14856 16453.273438 188.118027 3790.775391 189.127304 34853.640625 189.163849 18743.402344 190.130936 30252.835938 191.143051 2797.804688 191.179718 4774.97998 193.195114 10162.441406 199.148849 22415.978516 201.163773 17230.927734 203.10994 3015.295166 203.143387 16473.037109 203.179382 8688.844727 204.146744 8813.945312 205.195007 9302.371094 207.211105 8684.367188 213.164062 20457.119141 215.178818 17950.273438 215.753815 2500.262207 217.158066 5690.438477 217.195343 6695.333984 219.210724 17207.625 227.179535 9627.012695 229.194733 8740.000977 231.175461 2807.131592 231.210541 9255.272461 232.21405 4692.98584 233.226257 5480.637695 237.220383 14122.496094 241.195633 13470.685547 243.209259 3220.691162 245.227356 3194.537842 247.242401 4284.307129 247.895813 3043.395996 250.223526 3378.810547 254.201935 3287.643311 255.212738 14720.28125 257.226593 10126.867188 258.229797 9785.237305 259.242249 7463.085449 261.259308 3604.940186 273.225006 3476.69873 279.232056 4105.739258 285.260315 2961.32666 287.274017 6279.509766 297.257843 3689.907471 311.25824 2731.027344 315.307037 2766.012207 327.303192 2739.977539 355.336609 15266.885742 356.296997 28623.029297 356.336823 3981.922607 357.351624 5805.21582 367.336426 42489.496094 384.298248 5615.848633 384.363098 167423.984375 385.348145 5472.338867 401.302856 3840.511719 401.35083 2823.941895 402.299927 60791.5 402.373627 2218777.75 END IONS BEGIN IONS TITLE=CCMSLIB00016341005 PEPMASS=402.337 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C18:1 (delta mass:264.2453) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) INCHIAUX=ZKFOSLQYNKTDLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341005 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341005 SCANS=2600 51.516205 956.501099 55.147194 974.748047 82.92981 1065.788818 90.976852 2121.559082 93.070045 964.014832 112.17379 1232.215088 121.064857 54074.226562 122.068214 2500.576904 124.800163 1081.912842 129.987534 11815.849609 138.091537 15834.794922 141.450638 1232.803589 158.96489 1261.767456 191.054092 1182.607544 338.561615 1314.165527 350.075775 1447.070923 402.336212 11886.012695 END IONS BEGIN IONS TITLE=CCMSLIB00016341006 PEPMASS=402.337 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C18:1 (delta mass:264.2453) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) INCHIAUX=ZKFOSLQYNKTDLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341006 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341006 SCANS=2601 77.038658 25939.1875 79.054535 95003.765625 81.070015 344566.875 83.049202 10252.618164 83.08564 378826.15625 85.064926 11740.180664 85.101242 39640.808594 86.060265 41611.53125 91.054268 231129.71875 93.069908 628102.0 95.048981 63550.730469 95.085533 437207.5625 97.064911 83238.765625 97.101196 307546.5625 97.107269 12065.639648 99.080025 10940.069336 100.075623 51419.476562 103.054131 243254.046875 103.060646 10460.097656 105.045776 6849.19873 107.085487 138452.109375 109.101326 193005.8125 111.080429 55299.257812 111.116913 114154.007812 114.091591 24663.335938 117.839043 5783.540527 119.048706 9105.239258 121.064758 20997872.0 121.100327 255984.59375 123.11689 80296.171875 124.857536 6177.527344 125.096153 37197.582031 125.132607 14269.818359 127.110886 8469.973633 128.106491 8767.196289 131.831421 5927.44873 135.116653 245019.4375 136.075348 47396.289062 137.132233 28709.939453 138.091293 6642644.0 139.111542 29112.919922 149.132446 121588.164062 151.148453 26317.46875 153.127197 9184.320312 163.148132 38188.574219 164.070618 166990.171875 165.163818 32189.625 169.158859 7846.753906 177.163605 28397.580078 179.18074 6088.362305 191.178589 14435.504883 206.117706 38817.550781 220.134079 69895.914062 230.089371 6163.774414 234.148727 56120.738281 247.24202 126299.40625 248.164337 38622.75 262.181 13667.135742 265.252075 94526.195312 276.197449 10605.009766 282.278687 134785.59375 290.211975 13612.916016 304.227356 12043.816406 308.293365 61331.800781 318.241913 9909.524414 332.258942 9071.553711 346.274811 11699.74707 402.33667 6398971.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341007 PEPMASS=402.337 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C18:1 (delta mass:264.2456) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) INCHIAUX=ZKFOSLQYNKTDLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341007 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341007 SCANS=2602 81.069931 1977.914795 87.302963 1695.269409 107.627701 1755.773438 120.081192 2031.5802 121.064842 71332.875 123.117226 2160.085693 138.091385 23256.644531 150.058319 2098.070312 153.053085 1838.057495 179.477631 1741.035767 182.009567 2179.497314 199.838104 1700.530518 253.927399 1915.154663 283.262756 1938.622559 299.059662 1651.118408 402.338104 26402.458984 END IONS BEGIN IONS TITLE=CCMSLIB00016341008 PEPMASS=404.314 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2279) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341008 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341008 SCANS=2603 118.084747 103.0 119.08754 89.0 120.080788 1640.0 121.101318 111.0 131.046692 88.0 131.085526 115.0 135.112823 102.0 149.099304 83.0 166.086578 703.0 167.091309 110.0 404.32016 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341009 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2284) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341009 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341009 SCANS=2604 79.054642 115.0 81.07003 86.0 83.085083 162.0 93.070518 223.0 95.086098 375.0 103.054749 1165.0 105.071045 80.0 107.048882 245.0 107.08606 169.0 109.101822 177.0 111.117592 80.0 118.086571 93.0 119.087784 116.0 120.081253 23010.0 121.066139 530.0 121.084923 1840.0 122.084023 161.0 123.119766 112.0 131.048965 723.0 132.053879 99.0 133.101532 107.0 135.116501 477.0 137.131271 126.0 139.112976 99.0 140.068039 339.0 149.059998 894.0 149.133652 147.0 151.150253 74.0 166.086563 7322.0 167.088531 769.0 237.221207 227.0 402.298706 4028.0 403.300507 1293.0 404.31424 13594.0 405.316711 2772.0 406.319519 587.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341010 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2287) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341010 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341010 SCANS=2605 55.054916 45200.886719 57.07061 460178.28125 67.054794 115436.414062 69.070419 95313.53125 71.086105 262797.0625 78.94416 17143.21875 79.054611 38484.0 79.773003 18922.863281 81.07029 216344.796875 81.201996 24941.609375 83.085915 98795.6875 85.101639 106473.09375 91.054482 49034.695312 93.070297 107771.015625 95.085922 210416.21875 96.63063 20296.195312 97.101265 46109.28125 103.054428 362664.6875 104.057724 25752.603516 107.04937 104363.085938 109.101425 92615.234375 109.20977 19947.345703 112.999908 189665.390625 118.085861 17578.046875 120.080833 10769174.0 121.076111 29214.419922 121.084244 785229.0 124.534721 19941.119141 129.460602 20069.224609 131.049011 243640.734375 138.353714 20305.541016 149.059586 107682.453125 166.08609 5554406.0 167.089539 516739.65625 168.09285 27573.537109 169.025528 272025.59375 184.073349 40648.976562 311.623138 20202.632812 385.269012 270225.6875 386.273987 80821.703125 403.281036 674180.3125 403.328186 26945.349609 404.284607 107798.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016341011 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2288) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341011 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341011 SCANS=2606 56.402058 1458.358643 57.070324 3508.445068 59.412533 1693.070068 62.348263 1235.251953 71.085709 1589.37207 82.374626 1317.103027 83.983948 1194.535645 95.085396 1856.713501 97.583855 1519.316772 120.080719 93141.648438 136.814774 1462.932617 166.086151 64187.460938 168.597977 1563.28479 187.874176 1645.456787 239.211578 1767.896606 404.312927 20068.677734 END IONS BEGIN IONS TITLE=CCMSLIB00016341012 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2289) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341012 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341012 SCANS=2607 74.254135 0.0 74.254738 0.0 74.255348 0.0 76.034706 0.0 76.035332 0.0 76.035965 0.0 76.039108 3063.450439 76.041603 0.0 76.042236 0.0 76.042862 0.0 79.050934 0.0 79.051605 0.0 79.052269 0.0 79.054939 2726.868652 79.057594 0.0 79.058258 0.0 79.058922 0.0 81.066025 0.0 81.066719 0.0 81.067413 0.0 81.070869 4180.053223 81.073631 0.0 81.074326 0.0 81.075012 0.0 83.080811 0.0 83.081528 0.0 83.082245 0.0 83.085838 7324.706055 83.090134 0.0 83.090858 0.0 83.091576 0.0 85.096397 0.0 85.097145 0.0 85.097885 0.0 85.101608 11975.129883 85.105324 0.0 85.106071 0.0 85.106819 0.0 86.049217 0.0 86.04998 0.0 86.050735 0.0 86.053764 2774.821289 86.056938 0.0 86.057693 0.0 86.058449 0.0 95.079422 0.0 95.080299 0.0 95.081184 0.0 95.086456 20464.78125 95.090607 0.0 95.091492 0.0 95.092369 0.0 103.047874 0.0 103.048874 0.0 103.049866 0.0 103.053833 5605.65918 103.058754 0.0 103.059753 0.0 103.060745 0.0 109.093163 0.0 109.094246 0.0 109.095322 0.0 109.101807 11070.62207 109.10717 0.0 109.108253 0.0 109.109329 0.0 120.065376 0.0 120.066628 0.0 120.067879 0.0 120.080353 750315.3125 120.092796 0.0 120.094048 0.0 120.095291 0.0 123.106949 0.0 123.108238 0.0 123.109535 0.0 123.11731 6673.114258 123.123741 0.0 123.125038 0.0 123.126335 0.0 131.039886 0.0 131.041321 0.0 131.04274 0.0 131.04985 5742.774902 131.055862 0.0 131.057281 0.0 131.058701 0.0 149.046265 0.0 149.047989 0.0 149.049728 0.0 149.060074 22735.919922 149.068542 0.0 149.070282 0.0 149.072006 0.0 166.058884 0.0 166.060913 0.0 166.062943 0.0 166.064972 0.0 166.085281 1379321.625 166.107681 0.0 166.109711 0.0 166.11174 0.0 166.11377 0.0 182.317459 0.0 182.319794 0.0 182.322128 0.0 182.331467 3032.978027 182.340927 0.0 182.343262 0.0 182.345596 0.0 239.211334 0.0 239.214844 0.0 239.218353 0.0 239.235901 11119.138672 239.253494 0.0 239.257004 0.0 239.260513 0.0 244.150543 0.0 244.154175 0.0 244.157791 0.0 244.172256 3021.110352 244.186768 0.0 244.190384 0.0 244.194 0.0 271.198944 0.0 271.203186 0.0 271.207397 0.0 271.224365 3415.741699 271.241333 0.0 271.245544 0.0 271.249786 0.0 283.226135 0.0 283.230652 0.0 283.235168 0.0 283.262299 38108.613281 283.289856 0.0 283.294373 0.0 283.298889 0.0 284.228394 0.0 284.23291 0.0 284.237457 0.0 284.26474 46593.3125 284.297119 0.0 284.301666 0.0 284.306213 0.0 358.260559 0.0 358.266968 0.0 358.273407 0.0 358.312012 24286.001953 358.349884 0.0 358.356293 0.0 358.362732 0.0 359.549683 0.0 359.556152 0.0 359.562622 0.0 359.588501 3480.104248 359.614441 0.0 359.620911 0.0 359.62738 0.0 376.44516 0.0 376.452087 0.0 376.459015 0.0 376.486725 3534.162109 376.514465 0.0 376.521393 0.0 376.52832 0.0 386.255829 0.0 386.263031 0.0 386.270233 0.0 386.306244 5839.477051 386.342621 0.0 386.349823 0.0 386.357025 0.0 404.243164 0.0 404.250885 0.0 404.258575 0.0 404.312561 111555.132812 404.358582 4222.806152 404.389435 0.0 404.397125 0.0 404.404846 0.0 434.342834 0.0 434.35141 0.0 434.359985 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341013 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.229) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341013 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341013 SCANS=2608 81.069656 5580.723145 85.101311 4183.695312 90.97657 29879.644531 95.085365 7837.733398 103.054024 5929.432129 108.569489 2689.824219 109.10112 3657.878906 111.116623 2668.974365 120.080597 658298.9375 121.064621 19806.130859 131.049026 11614.039062 139.234909 2423.805908 158.963715 19442.529297 163.075089 23416.804688 166.086105 11175.220703 180.101608 454293.875 203.721252 2673.11499 226.950974 12732.671875 301.1521 2835.350098 335.755951 2808.513916 344.294769 10371.103516 372.287659 3432.950439 404.31424 9807.288086 END IONS BEGIN IONS TITLE=CCMSLIB00016341014 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341014 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341014 SCANS=2609 77.038834 21813.484375 79.054306 24878.9375 81.069916 243111.734375 83.085503 208408.0 83.090126 16613.605469 85.101051 125837.148438 87.68322 10055.172852 89.363686 9766.364258 90.846359 25324.234375 91.054161 45557.617188 93.069595 73610.171875 95.049011 33096.976562 95.085365 383735.15625 97.100937 151503.15625 103.053947 282661.34375 107.048561 68136.09375 109.101013 226767.296875 111.116508 45050.605469 120.080574 17558936.0 123.116707 106003.132812 125.132225 18559.634766 131.04895 390808.125 132.189102 12141.886719 137.132385 35505.683594 148.075378 25810.482422 149.059509 381207.6875 151.14769 16382.922852 165.164017 17043.423828 166.085999 13391723.0 221.226471 20132.685547 239.237595 11429.104492 244.650345 22221.367188 317.976318 12086.902344 358.309174 86559.101562 386.301971 14323.87793 396.171509 12994.038086 403.99646 13664.754883 404.314636 137999.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016341015 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341015 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341015 SCANS=2610 51.074028 837.663269 55.971409 922.601074 57.070282 1324.472778 62.267281 939.290527 77.852211 1040.70105 81.070061 1393.634033 90.082794 1117.911133 96.058655 1039.831909 120.080765 49128.164062 140.65654 1018.387817 166.086212 38449.492188 191.90004 1211.844116 192.372147 1138.262695 192.691193 1117.533569 206.085831 1217.328979 287.611969 1223.804565 361.609711 1195.55542 END IONS BEGIN IONS TITLE=CCMSLIB00016341016 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341016 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341016 SCANS=2611 74.253731 0.0 74.254333 0.0 74.254944 0.0 88.982956 0.0 88.983749 0.0 88.984543 0.0 88.987732 2628.980713 88.990883 0.0 88.991676 0.0 88.99247 0.0 95.080452 0.0 95.081337 0.0 95.082214 0.0 95.086609 3499.472412 95.090111 0.0 95.090988 0.0 95.091866 0.0 98.951637 0.0 98.952568 0.0 98.953499 0.0 98.957237 2869.38916 98.960846 0.0 98.961784 0.0 98.962715 0.0 120.065804 0.0 120.067047 0.0 120.068298 0.0 120.073288 10510.925781 120.080902 172572.9375 120.092064 0.0 120.093307 0.0 120.094559 0.0 120.09581 0.0 166.061493 0.0 166.063522 0.0 166.065552 0.0 166.073669 15566.501953 166.086044 268058.84375 166.106339 0.0 166.108368 0.0 166.110397 0.0 227.061798 0.0 227.065048 0.0 227.068298 0.0 227.081268 2789.89624 227.094376 0.0 227.097626 0.0 227.100861 0.0 261.833313 0.0 261.837341 0.0 261.84137 0.0 261.86145 3181.981934 261.877686 0.0 261.881714 0.0 261.885712 0.0 334.0401 0.0 334.045898 0.0 334.051697 0.0 334.07486 3150.7771 334.098175 0.0 334.103973 0.0 334.109772 0.0 386.307648 0.0 386.31485 0.0 386.322052 0.0 386.358093 5652.784668 386.386993 0.0 386.394196 0.0 386.401398 0.0 404.221252 0.0 404.228973 0.0 404.236664 0.0 404.275238 5441.571289 404.329193 23565.890625 404.367767 0.0 404.375488 0.0 404.383179 0.0 434.335815 0.0 434.344421 0.0 434.352997 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341017 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341017 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341017 SCANS=2612 77.038765 19461.816406 79.054314 17360.144531 81.069839 221289.84375 82.542297 7859.992188 83.085442 176301.890625 85.101105 98457.914062 90.846207 19236.167969 91.05426 32772.699219 93.069534 54581.785156 95.08532 374924.34375 97.100945 95244.5625 103.053932 236106.890625 103.698418 7183.484375 107.048721 50337.050781 109.101143 184449.546875 111.116409 33777.6875 120.080551 15846132.0 123.116768 103030.8125 125.13253 20355.240234 131.048889 335159.75 137.132309 30639.882812 148.075333 24994.910156 149.059387 368220.0625 151.147339 13332.96582 165.163986 22940.859375 166.085953 12530758.0 239.237015 9585.4375 244.649902 17877.560547 337.016357 8917.739258 358.310516 77325.015625 386.303925 22981.833984 404.314636 130426.585938 411.370697 8641.047852 END IONS BEGIN IONS TITLE=CCMSLIB00016341018 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341018 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341018 SCANS=2613 50.537766 1041.575073 51.846539 1044.436157 52.389713 963.53125 57.070595 947.190491 66.379639 971.855591 77.518333 1060.47522 79.569145 1286.709839 80.948021 2760.810059 82.945068 1803.09375 90.384964 1174.187378 95.085258 1684.194458 104.556732 1134.056641 120.080917 51135.046875 148.075546 1857.505615 166.08638 35251.355469 167.090912 1269.535278 184.889786 1286.614258 254.248581 1800.688965 405.176544 2690.40332 END IONS BEGIN IONS TITLE=CCMSLIB00016341019 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341019 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341019 SCANS=2614 61.406384 903.77002 67.516678 1126.999756 68.062088 958.809875 81.069862 1345.351929 95.08535 1707.403076 97.534523 1244.889282 120.08075 67334.398438 147.068039 1185.300537 166.086227 40304.132812 167.090103 1368.43689 202.363434 1112.961304 264.042114 1325.974731 423.284454 1396.695435 END IONS BEGIN IONS TITLE=CCMSLIB00016341020 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341020 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341020 SCANS=2615 57.070278 1167.364258 70.937355 958.694275 120.080719 56648.023438 149.060013 1522.790283 161.860519 1299.947266 166.072525 2202.844482 166.086227 39343.945312 167.090302 2472.40625 172.231598 1258.680786 191.619049 1199.699951 384.945648 1207.37793 END IONS BEGIN IONS TITLE=CCMSLIB00016341021 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341021 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341021 SCANS=2616 71.085762 17919.865234 77.011627 5063.10791 81.070076 11456.123047 82.575729 4349.365723 87.043861 5540.512695 91.054146 5176.270508 93.069984 7223.285156 95.049026 18034.052734 95.085472 14737.850586 99.275192 4692.792969 103.053825 29837.728516 107.049255 7435.590332 109.101273 7029.620605 113.059517 59494.839844 114.063385 16431.845703 120.080704 927570.875 125.020874 132385.703125 126.02433 29312.119141 131.04924 17123.867188 149.059372 14944.716797 166.086151 498898.0625 223.083679 5410.597168 234.171783 5018.660645 302.25293 6947.079102 322.281311 8911.875 342.63208 5959.254395 344.266663 7747.887207 345.108734 5053.916992 404.284882 1627099.875 405.28717 14786.384766 END IONS BEGIN IONS TITLE=CCMSLIB00016341022 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341022 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341022 SCANS=2617 50.827686 2400.5 51.023312 4799.944336 51.662048 2532.454102 53.002548 12577.46875 53.039005 12160.892578 55.01828 4821.115234 55.05455 81955.320312 57.070179 370125.0 67.054352 209722.390625 67.819366 3057.737061 69.069962 109857.59375 70.065323 2789.093018 71.085587 220962.46875 72.080803 48800.722656 74.096497 2669.912354 77.038857 20834.748047 79.054298 63189.117188 81.069893 246712.15625 83.085541 100031.601562 85.064545 6019.279785 85.101097 99245.601562 91.054024 55881.746094 91.058784 3104.510498 93.069885 133149.328125 95.049225 6015.626465 95.085495 301970.96875 97.064911 3590.416992 97.101105 51832.09375 99.081024 3969.982178 103.054207 410521.75 105.069832 16964.232422 107.049171 100412.390625 107.085274 23851.896484 108.011475 14271.733398 109.101212 118536.757812 111.116982 13398.813477 118.064583 4475.129883 118.086807 28102.142578 119.072746 4689.689941 119.085541 12375.512695 120.080742 10293332.0 121.064995 4469.169434 121.100853 21219.892578 123.11692 44053.644531 126.021866 112184.835938 129.018539 31345.554688 130.021683 5766.15625 131.049194 255344.765625 131.085495 4774.724609 133.100937 6776.603516 135.116852 17432.554688 137.132263 15085.59375 139.002411 4247.304199 145.102356 3873.209229 148.074982 4886.125488 149.048676 5296.600098 149.059799 108419.5 149.132584 6305.196777 151.148788 3219.28125 156.834946 3439.377197 157.013046 4546.159668 161.131989 4253.973145 164.08252 3150.490967 165.090988 15471.834961 165.163559 3801.02832 166.086227 4997868.5 185.080673 4157.330566 186.084412 4612.730957 190.0867 4720.271484 221.225479 3586.937012 239.238083 22642.021484 251.237366 3399.007812 261.219757 3722.525146 272.682892 2834.455322 277.215057 4039.519287 277.521606 2675.469971 279.231995 268455.0 287.235016 3436.182129 297.242188 6422.619141 306.278198 12991.273438 312.239166 4508.697754 358.310303 36555.074219 386.236145 10737.132812 386.307343 4747.513184 387.537964 3170.073486 403.518829 3240.419434 404.244507 72910.40625 404.31369 59940.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016341023 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341023 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341023 SCANS=2618 76.500801 1650.599609 90.559967 1363.581787 120.081123 12340.787109 122.551224 1616.800659 161.163544 1560.215332 166.086319 12167.943359 171.257965 1705.17688 344.362183 1787.636841 428.461945 1684.451416 END IONS BEGIN IONS TITLE=CCMSLIB00016341024 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341024 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341024 SCANS=2619 74.253891 0.0 74.254501 0.0 74.255104 0.0 81.06646 0.0 81.067146 0.0 81.067841 0.0 81.071304 4207.34668 81.074059 0.0 81.074753 0.0 81.075447 0.0 83.08197 0.0 83.082687 0.0 83.083405 0.0 83.086281 2904.616943 83.089142 0.0 83.089859 0.0 83.090576 0.0 85.097595 0.0 85.098335 0.0 85.099083 0.0 85.102058 2957.610352 85.10498 0.0 85.105728 0.0 85.106476 0.0 95.080612 0.0 95.08149 0.0 95.082367 0.0 95.086761 5780.112793 95.091118 0.0 95.091995 0.0 95.092873 0.0 103.049416 0.0 103.050407 0.0 103.051399 0.0 103.055374 3162.01001 103.059303 0.0 103.060303 0.0 103.061295 0.0 109.095901 0.0 109.096985 0.0 109.098068 0.0 109.102386 3258.670898 109.106651 0.0 109.107735 0.0 109.10881 0.0 120.061005 0.0 120.062256 0.0 120.063499 0.0 120.064751 0.0 120.065994 0.0 120.067245 0.0 120.068489 0.0 120.06974 0.0 120.070992 0.0 120.070999 0.0 120.072197 0.0 120.073441 0.0 120.074692 0.0 120.080933 420734.90625 120.09214 0.0 120.093391 0.0 120.094643 0.0 120.095886 0.0 131.040588 0.0 131.042007 0.0 131.043442 0.0 131.050552 5438.612305 131.057648 0.0 131.059082 0.0 131.060501 0.0 133.140015 0.0 133.141479 0.0 133.142929 0.0 133.148758 2880.07373 133.154572 0.0 133.156036 0.0 133.157486 0.0 136.286896 0.0 136.288406 0.0 136.289917 0.0 136.295944 2646.863281 136.301971 0.0 136.303482 0.0 136.304993 0.0 138.143814 0.0 138.145355 0.0 138.146896 0.0 138.153061 2838.052734 138.159286 0.0 138.160828 0.0 138.162369 0.0 149.048508 0.0 149.050232 0.0 149.051956 0.0 149.053696 0.0 149.060593 12730.829102 149.069244 0.0 149.070984 0.0 149.072708 0.0 159.106552 0.0 159.108459 0.0 159.110352 0.0 159.119873 3940.234375 159.127472 0.0 159.129379 0.0 159.131287 0.0 163.101761 0.0 163.103745 0.0 163.105713 0.0 163.113617 3411.359863 163.121582 0.0 163.123566 0.0 163.125534 0.0 166.045517 0.0 166.047546 0.0 166.049576 0.0 166.051605 0.0 166.053635 0.0 166.055664 0.0 166.057693 0.0 166.059723 0.0 166.065811 15265.227539 166.073929 0.0 166.075958 0.0 166.077988 0.0 166.086319 634556.6875 166.102554 0.0 166.104614 0.0 166.106644 0.0 166.108688 0.0 166.110718 0.0 234.8172 0.0 234.820618 0.0 234.824036 0.0 234.837692 3406.116699 234.851624 0.0 234.855042 0.0 234.858459 0.0 358.268127 0.0 358.274567 0.0 358.281006 0.0 358.313171 5597.914062 358.345398 0.0 358.351837 0.0 358.358276 0.0 367.492859 0.0 367.499542 0.0 367.506226 0.0 367.532959 3172.68335 367.553284 0.0 367.559967 0.0 367.56665 0.0 368.289642 0.0 368.296326 0.0 368.30304 0.0 368.309753 0.0 368.336578 30028.267578 368.382874 0.0 368.389587 0.0 368.396271 0.0 386.294037 0.0 386.301239 0.0 386.308441 0.0 386.315643 0.0 386.351654 85024.179688 386.416443 0.0 386.423645 0.0 386.430847 0.0 404.029266 0.0 404.036957 0.0 404.044678 0.0 404.083191 4745.367188 404.114014 0.0 404.121704 0.0 404.129425 0.0 404.268158 0.0 404.275879 0.0 404.2836 0.0 404.322144 49331.125 404.376129 116708.757812 404.437836 0.0 404.445557 0.0 404.453278 0.0 434.336517 0.0 434.345123 0.0 434.353699 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341025 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341025 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341025 SCANS=2620 77.937691 2690.746094 79.053978 3905.297852 81.069855 34622.96875 83.08535 18679.771484 85.101234 22280.794922 85.733627 3835.653076 85.738235 6663.431641 91.054054 5690.20459 93.069717 7526.902344 95.085411 48947.15625 97.101219 9580.258789 103.054039 35811.824219 109.101044 19469.886719 111.11631 8041.304199 120.080597 2964134.75 121.064529 87872.148438 123.116562 9458.148438 125.132027 3693.024414 127.175293 3280.280273 131.048981 48157.785156 135.079941 5949.05957 145.363235 2914.958496 148.075394 7023.840332 151.14682 3528.572266 161.72937 2977.484619 163.061142 4165.981934 163.075058 106028.398438 166.085968 49700.667969 180.101624 2089716.875 217.168823 3127.685791 290.448639 3303.718994 299.611511 8431.979492 334.997681 3720.839111 344.294586 44870.0 372.289398 16696.150391 404.315063 36451.433594 END IONS BEGIN IONS TITLE=CCMSLIB00016341026 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341026 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341026 SCANS=2621 57.411217 983.668823 61.207878 941.177002 63.852844 912.404053 66.196815 1042.012817 70.282837 985.150024 70.389915 988.184509 73.572571 1103.108398 90.976509 1670.111206 95.085373 1425.722168 120.080887 26230.445312 121.084167 1326.782104 132.569244 1076.767456 136.311234 1055.547607 166.086487 21372.015625 249.476639 1334.915161 287.711731 1312.027222 END IONS BEGIN IONS TITLE=CCMSLIB00016341027 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341027 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341027 SCANS=2622 52.136276 709.927673 53.039158 740.920166 55.018391 3166.744141 55.054802 8304.130859 56.050026 1682.647827 56.903378 625.398804 57.033989 1325.095947 57.070446 8922.183594 58.9519 716.936279 62.060528 1269.066162 67.054672 26042.244141 69.070282 19550.789062 70.065552 1772.939331 71.049561 1630.12146 71.085915 7094.085449 72.081192 5794.909668 74.023979 4912.914062 79.054527 18602.767578 80.049789 9683.491211 80.058037 889.044128 81.033783 1405.787109 81.070168 36016.054688 81.342041 746.191162 82.065399 4822.572266 82.073509 1758.135132 83.049408 3744.943848 83.085785 9924.394531 84.044632 1046.254639 85.028427 907.550232 85.065033 3350.973145 85.101486 4749.013184 86.096619 1833.595581 91.054382 15006.672852 93.057396 3282.374512 93.070107 24198.001953 94.065376 10628.205078 95.049255 1892.402954 95.06855 769.459473 95.085747 32420.392578 96.044609 3773.904297 96.080872 3284.526367 96.088959 1517.722046 97.06498 3826.6875 97.101532 6120.25 98.060226 1819.076172 98.068161 853.213501 99.044189 983.008728 99.080467 1126.119629 103.054581 1224.983398 105.070213 14404.700195 106.065567 10807.438477 106.073608 838.751831 107.0495 3285.134033 107.073364 1164.918091 107.085892 14041.489258 108.080994 3175.331787 109.052658 13965.40332 109.065292 5749.019531 109.101593 15719.992188 110.060455 29345.826172 110.068306 1280.832153 110.104904 1077.614868 111.063774 1919.486084 111.080711 1357.918091 111.11705 1116.556519 112.076118 2043.943481 113.00016 1071.415161 113.059883 868.228943 117.05777 1052.834595 117.070206 6387.570312 118.065605 5080.412598 118.073509 883.833862 118.086685 6634.388184 119.069519 808.755127 119.073448 1925.948853 119.085991 16960.949219 120.044632 809.302734 120.081261 197552.015625 121.065445 1656.657593 121.084557 15413.806641 121.088715 1572.560913 121.101608 14687.59375 122.060417 1589.459717 122.096886 1242.495483 122.104851 1157.687256 123.081024 3538.841553 123.117287 6748.595703 124.076332 4333.07373 126.05555 1922.754272 127.543419 762.482971 129.018585 1143.50354 129.070343 5494.568848 131.049637 1733.353271 131.073532 1922.514038 131.086166 10506.271484 132.081345 6979.814453 132.089661 991.568176 133.065582 1061.629883 133.089401 877.182861 133.1017 9622.87207 134.097015 3847.4729 134.104996 1315.886597 135.080795 4166.178223 135.117432 7971.032227 136.076279 1964.523438 136.12059 959.884399 137.096817 3269.60376 137.133148 2056.036865 138.059433 2471.61084 138.092163 1782.153564 143.08606 3358.983887 144.081421 1887.925171 145.101593 9415.676758 146.096985 4177.260254 147.080811 1077.709106 147.117477 7667.401855 148.076248 3424.686279 148.112701 1362.617554 149.060059 3965.570312 149.096725 3934.885986 149.132919 6997.108887 150.091812 3296.382812 150.128067 1829.018677 151.075867 3166.815918 151.112137 1973.372437 152.143661 1417.027832 153.890244 922.590088 155.086197 1475.016602 157.101532 3974.780518 159.080582 1042.023682 159.117111 4768.839355 160.07605 1490.167358 160.112183 4957.491211 161.096634 941.338074 161.132996 4308.713867 162.091339 1301.432495 162.128296 1795.132446 163.111938 1621.319946 164.083786 11752.626953 165.091522 26098.515625 165.12796 1074.67688 166.054459 870.329468 166.086716 123356.765625 166.094406 3861.364746 167.089905 13492.118164 169.026367 1414.329224 169.101776 909.877808 170.117691 903.0495 171.117126 4643.619629 171.138077 1008.939087 173.133255 4154.08252 174.128616 1602.995728 175.112259 1623.914185 175.148727 1735.568604 176.107544 1496.873413 177.128311 1402.832031 177.164291 1107.483765 179.107468 1881.3573 179.143616 1783.072754 180.13916 7336.401855 182.118439 919.12616 183.032669 1149.446289 183.117355 1284.29541 185.01123 4931.136719 187.006851 1325.774902 187.148911 3368.578857 187.813156 776.646423 189.128403 1036.227295 189.164246 1051.212891 190.123611 1574.671387 191.002136 1017.664673 192.138901 1528.268677 194.191513 1091.593628 199.112213 1430.4375 199.149185 1048.123535 201.007477 1067.580322 202.123184 1060.28772 202.159775 1395.5271 203.022141 4066.802979 205.017502 1637.350098 205.123383 1793.145996 206.118073 4369.387207 207.126587 1806.118408 214.159531 934.818237 217.195694 1479.497925 220.170059 3778.326172 224.128311 1106.937256 226.037735 1523.108154 226.108124 1461.502808 228.034454 972.072998 232.169678 1315.831299 235.18071 1272.932251 245.226913 2985.766846 246.150208 1212.443237 260.201324 3428.563965 263.236755 1359.963989 268.685242 806.904724 286.181183 1130.59729 295.263123 1181.026245 302.248322 949.721924 304.191956 1380.845581 324.231903 937.475098 329.247955 1294.001587 345.253998 1577.677124 360.292755 1161.838257 363.184601 3952.594482 363.26532 1765.161621 364.28595 1496.621216 368.258392 1312.05481 370.274933 1666.613281 385.33078 1484.321045 386.269775 9323.166992 386.306885 1143.065186 387.273438 1704.653931 388.286713 7084.408691 404.240814 1264.623901 404.280518 45388.265625 404.329651 13486.621094 405.248108 1394.243408 405.280701 15478.098633 405.330811 6412.695801 406.283875 1283.358154 406.330688 3569.814697 421.07901 931.859009 END IONS BEGIN IONS TITLE=CCMSLIB00016341028 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341028 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341028 SCANS=2623 52.102478 28157.693359 55.054718 253205.0 55.80209 36557.910156 57.07032 1209786.375 60.47884 42451.421875 67.054543 587520.5625 69.070122 795688.25 71.085785 1017396.375 71.118019 46245.699219 74.792419 34534.601562 76.289352 32244.058594 77.038727 67041.789062 79.054306 33777.640625 81.069992 1410717.0 83.085655 982704.8125 84.088982 40422.414062 85.064651 46383.332031 85.101288 660796.25 90.84623 76455.84375 91.054169 190420.125 93.069969 92055.710938 95.085518 1893344.375 96.08918 45373.792969 97.101166 680061.625 103.053993 673255.4375 103.060394 48301.8125 107.049072 202793.703125 109.101151 1067098.375 111.116745 242834.921875 120.080742 78688392.0 121.084122 3740505.75 123.116562 419854.4375 125.132156 67086.007812 131.049103 1626366.0 132.052048 76232.726562 137.132553 225693.671875 148.075378 42309.023438 148.31665 40285.175781 149.059616 1878119.5 150.063705 77787.796875 151.147827 69301.5625 166.086273 61726464.0 167.089722 2909308.0 233.85762 38472.675781 244.651215 82075.890625 358.310181 155208.765625 404.315948 286697.125 405.312836 54623.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016341029 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341029 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341029 SCANS=2624 74.253342 0.0 74.253952 0.0 74.254555 0.0 79.050095 0.0 79.050766 0.0 79.05143 0.0 79.054092 6174.52002 79.056633 0.0 79.057304 0.0 79.057968 0.0 81.064354 0.0 81.065041 0.0 81.065735 0.0 81.069893 86160.265625 81.074837 0.0 81.075531 0.0 81.076218 0.0 81.563133 0.0 81.563828 0.0 81.564529 0.0 81.567322 6229.690918 81.570114 0.0 81.570808 0.0 81.57151 0.0 81.919235 0.0 81.919937 0.0 81.920639 0.0 81.923454 5763.489258 81.926254 0.0 81.926956 0.0 81.927666 0.0 83.080612 0.0 83.081329 0.0 83.082047 0.0 83.08564 39388.960938 83.089897 0.0 83.090614 0.0 83.091331 0.0 85.095406 0.0 85.096146 0.0 85.096893 0.0 85.101364 65493.039062 85.105812 0.0 85.10656 0.0 85.107307 0.0 86.089859 0.0 86.090622 0.0 86.091377 0.0 86.09668 99161.195312 86.101212 0.0 86.101967 0.0 86.10273 0.0 91.000137 0.0 91.000961 0.0 91.001785 0.0 91.005081 6132.157715 91.008369 0.0 91.009193 0.0 91.010017 0.0 91.048737 0.0 91.049561 0.0 91.050385 0.0 91.054504 10599.704102 91.057793 0.0 91.058617 0.0 91.059441 0.0 91.921059 0.0 91.92189 0.0 91.922729 0.0 91.923561 0.0 91.9244 0.0 91.92524 0.0 91.926071 0.0 91.92691 0.0 91.927742 0.0 91.928581 0.0 91.92942 0.0 91.93029 0.0 91.931122 0.0 91.931961 0.0 91.932793 0.0 93.063507 0.0 93.064362 0.0 93.065216 0.0 93.069473 33794.203125 93.074501 0.0 93.075356 0.0 93.076202 0.0 95.078049 0.0 95.078926 0.0 95.079803 0.0 95.085083 91052.398438 95.091286 0.0 95.092171 0.0 95.093048 0.0 96.083221 0.0 96.084114 0.0 96.085007 0.0 96.08947 7219.380371 96.093086 0.0 96.093979 0.0 96.094872 0.0 97.094421 0.0 97.095329 0.0 97.096237 0.0 97.101685 30681.896484 97.106209 0.0 97.107117 0.0 97.108025 0.0 97.863068 0.0 97.863983 0.0 97.864906 0.0 97.868576 6177.746582 97.872246 0.0 97.873161 0.0 97.874084 0.0 98.558228 0.0 98.559151 0.0 98.560081 0.0 98.563797 5831.69873 98.567505 0.0 98.568428 0.0 98.569359 0.0 99.074409 0.0 99.075348 0.0 99.076279 0.0 99.080956 7694.189941 99.08461 0.0 99.085548 0.0 99.086479 0.0 103.045601 0.0 103.046593 0.0 103.047585 0.0 103.048576 0.0 103.054535 102800.585938 103.060577 0.0 103.061569 0.0 103.062561 0.0 104.052162 0.0 104.053169 0.0 104.054176 0.0 104.058205 6039.961914 104.062271 0.0 104.063278 0.0 104.064285 0.0 105.064293 0.0 105.065315 0.0 105.066338 0.0 105.070427 8709.132812 105.074493 0.0 105.075516 0.0 105.076538 0.0 107.041817 0.0 107.042862 0.0 107.043915 0.0 107.049171 30179.914062 107.055405 0.0 107.056458 0.0 107.057503 0.0 109.092934 0.0 109.094017 0.0 109.0951 0.0 109.101585 71272.789062 109.108208 0.0 109.109291 0.0 109.110367 0.0 120.045326 0.0 120.046577 0.0 120.047821 0.0 120.049072 0.0 120.050316 0.0 120.051567 0.0 120.052811 0.0 120.054062 0.0 120.055305 0.0 120.056557 0.0 120.0578 0.0 120.059052 0.0 120.060303 0.0 120.061546 0.0 120.062798 0.0 120.064041 0.0 120.065292 0.0 120.066536 0.0 120.067787 0.0 120.080215 5753212.0 120.093994 0.0 120.095245 0.0 120.096497 0.0 120.09774 0.0 120.098991 0.0 120.100243 0.0 120.101486 0.0 120.102737 0.0 120.103989 0.0 120.105232 0.0 120.106483 0.0 120.107727 0.0 120.108978 0.0 120.110229 0.0 120.111473 0.0 120.112724 0.0 120.113976 0.0 120.115219 0.0 120.11647 0.0 120.117714 0.0 120.118965 0.0 120.120209 0.0 120.12146 0.0 121.068611 0.0 121.06987 0.0 121.071136 0.0 121.083771 521148.75 121.097672 6979.914551 121.102722 0.0 121.103989 0.0 121.105255 0.0 122.079437 0.0 122.080711 0.0 122.081993 0.0 122.087112 8394.148438 122.093498 0.0 122.09478 0.0 122.096062 0.0 123.108154 0.0 123.109451 0.0 123.110748 0.0 123.117226 26259.865234 123.123703 0.0 123.124992 0.0 123.126289 0.0 131.036972 0.0 131.038391 0.0 131.03981 0.0 131.049774 107435.328125 131.058395 0.0 131.059814 0.0 131.061234 0.0 131.07547 0.0 131.076889 0.0 131.078323 0.0 131.084015 6476.719727 131.091125 0.0 131.092545 0.0 131.093979 0.0 132.04303 0.0 132.044479 0.0 132.045914 0.0 132.053101 8322.078125 132.058899 0.0 132.060349 0.0 132.061783 0.0 137.123093 0.0 137.124619 0.0 137.126129 0.0 137.132233 11580.929688 137.139816 0.0 137.141327 0.0 137.142853 0.0 146.104187 0.0 146.105865 0.0 146.107529 0.0 146.117584 84925.070312 146.127808 0.0 146.129486 0.0 146.131165 0.0 149.013229 0.0 149.014969 0.0 149.016693 0.0 149.02359 7170.870117 149.030365 0.0 149.032089 0.0 149.033813 0.0 149.045898 0.0 149.047623 0.0 149.049347 0.0 149.059708 136279.015625 149.071915 0.0 149.073639 0.0 149.075363 0.0 150.052155 0.0 150.053894 0.0 150.055634 0.0 150.062607 7643.891113 150.071426 0.0 150.073166 0.0 150.074905 0.0 165.906647 0.0 165.908676 0.0 165.910706 0.0 165.918808 6385.418457 165.92691 0.0 165.92894 0.0 165.930969 0.0 166.044571 0.0 166.0466 0.0 166.04863 0.0 166.050659 0.0 166.052689 0.0 166.054718 0.0 166.056747 0.0 166.058777 0.0 166.060806 0.0 166.062836 0.0 166.064865 0.0 166.087051 4471641.5 166.107498 0.0 166.109528 0.0 166.111557 0.0 166.113586 0.0 166.115616 0.0 166.117645 0.0 166.119675 0.0 166.121658 0.0 166.123688 0.0 166.125717 0.0 166.127747 0.0 167.068024 0.0 167.070068 0.0 167.072128 0.0 167.090561 470455.0 167.10701 0.0 167.109055 0.0 167.111099 0.0 168.076294 0.0 168.078354 0.0 168.080429 0.0 168.090759 11227.951172 168.101105 0.0 168.10318 0.0 168.10524 0.0 177.152359 0.0 177.154587 0.0 177.15683 0.0 177.165771 6015.616211 177.174728 0.0 177.176971 0.0 177.179214 0.0 190.309021 0.0 190.311508 0.0 190.313995 0.0 190.323959 6571.94873 190.334167 0.0 190.336655 0.0 190.339157 0.0 233.205872 0.0 233.209244 0.0 233.212616 0.0 233.226135 6288.992676 233.239639 0.0 233.243011 0.0 233.246399 0.0 239.214157 0.0 239.217667 0.0 239.221176 0.0 239.235214 10825.75 239.252701 0.0 239.25621 0.0 239.25972 0.0 244.628052 0.0 244.631683 0.0 244.6353 0.0 244.653458 11695.491211 244.671402 0.0 244.675034 0.0 244.678665 0.0 275.1763 0.0 275.180603 0.0 275.184937 0.0 275.202271 6487.515625 275.220398 0.0 275.224731 0.0 275.229065 0.0 358.264221 0.0 358.27066 0.0 358.2771 0.0 358.309265 14803.298828 358.341431 0.0 358.34787 0.0 358.354309 0.0 373.899384 0.0 373.906219 0.0 373.913086 0.0 373.940521 7158.969727 373.967987 0.0 373.974823 0.0 373.981689 0.0 395.637512 0.0 395.644989 0.0 395.652435 0.0 395.682312 7572.986328 395.712158 0.0 395.719635 0.0 395.727112 0.0 404.263123 0.0 404.270844 0.0 404.278534 0.0 404.317108 31480.814453 404.378815 6353.587402 404.409668 0.0 404.417358 0.0 404.425079 0.0 405.267273 0.0 405.275024 0.0 405.282745 0.0 405.313721 8884.600586 405.344666 0.0 405.352417 0.0 405.360168 0.0 434.339386 0.0 434.347961 0.0 434.356567 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341030 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341030 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341030 SCANS=2625 58.210247 1077.719971 60.069832 947.93634 90.976524 5013.765625 92.725693 1227.889038 100.044144 1377.408569 102.299614 1042.857788 120.080879 36418.652344 123.180687 1290.872192 131.854279 1171.884521 133.729034 1137.047607 166.086624 26538.601562 178.833115 1194.197876 200.863266 1673.667969 334.465576 1185.446777 427.281158 1254.124512 END IONS BEGIN IONS TITLE=CCMSLIB00016341031 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341031 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341031 SCANS=2626 52.080982 1001.166321 54.290398 977.563538 56.855679 958.017944 57.070301 8506.171875 65.172729 915.792236 67.054588 1341.527954 69.077744 1145.20752 69.786179 1048.620239 69.796661 1009.554138 71.085854 7690.133301 76.689049 1095.373047 81.070091 4875.385742 82.318916 1146.131226 83.085541 1544.107422 85.101433 1532.731567 88.89061 1243.059814 92.103226 1128.34314 93.06926 1332.7771 95.085503 6733.004883 105.422966 1156.840698 109.101402 2213.002686 120.080788 272939.65625 121.084518 10273.854492 131.000198 1965.26123 131.049377 6268.640625 140.984497 1338.681396 145.76503 1278.769287 149.059708 5175.613281 165.020798 2060.634766 165.482483 1240.502075 166.086334 207722.359375 167.036499 1572.684814 167.09021 9228.677734 169.016342 1705.699097 174.990326 7329.958008 183.031647 1893.730347 185.011078 2259.236084 189.005508 12614.955078 191.036285 2175.833252 197.011688 1571.628418 199.025955 1783.427612 203.020172 4830.108398 204.275604 1370.417969 209.011047 1659.582764 211.026413 4300.122559 213.041779 1832.362305 215.018661 1325.807739 229.037796 2280.112793 267.089417 1915.19043 358.31012 2513.972656 363.182739 13892.707031 363.285248 11679.40918 404.314484 5759.790527 405.29776 9597.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016341032 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341032 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341032 SCANS=2627 55.054798 9636.185547 56.114281 1296.456909 57.070396 40498.207031 59.249943 1241.422241 62.060604 3474.256836 67.054649 17152.375 67.233856 1503.756592 69.070206 17454.597656 71.049553 1651.348755 71.085861 38844.25 71.089478 2063.852783 71.116486 1659.577515 71.119766 2027.667725 73.02903 1491.947876 75.026833 1522.762573 75.703072 1362.080566 79.054588 7830.013184 81.070091 37999.402344 83.085678 21264.546875 83.719482 1454.413452 85.101349 25900.423828 88.873482 1391.950684 91.053963 2585.435791 93.07 12712.130859 95.049232 2377.059082 95.060623 1977.951416 95.085587 54528.453125 97.064972 2210.036865 97.101387 13549.80957 99.080254 2210.898682 103.05397 12896.220703 105.069832 8266.341797 107.049141 3315.842041 107.085602 9540.607422 109.101265 25976.251953 111.117119 2931.908691 119.085747 5674.358398 120.080841 1401765.5 121.064552 2291.620361 121.084251 40681.742188 121.101196 8954.370117 123.08078 2207.404785 123.116653 11311.611328 131.049255 26568.712891 131.085983 3139.597656 133.101456 6721.183594 134.096375 2710.455078 135.116837 8980.920898 137.097076 2103.737793 137.132645 6226.947266 145.100571 2372.852539 146.023834 1749.753052 147.116989 2935.151855 148.075974 2706.007568 149.059692 33045.390625 149.096054 2775.291504 149.133026 3146.811523 151.075516 12384.389648 151.111588 9063.537109 159.116837 1724.297241 161.132721 5840.345215 163.147751 2664.947754 165.090988 6896.157715 166.08638 1037724.8125 167.08989 35344.277344 171.117661 1721.214355 175.148407 5455.464355 177.090836 1979.911743 185.132568 2622.889404 186.058182 14990.911133 191.106674 1707.477783 199.148804 2136.141602 201.165756 1986.366943 251.047592 2012.887085 260.754059 1414.42688 275.35788 1603.816528 349.237518 1559.516968 356.263611 2228.225586 358.312714 5722.534668 368.261292 3152.070068 386.309998 2024.858032 403.330963 6983.749512 403.364014 1817.971313 404.313995 22721.652344 404.363373 4312.79834 405.309204 1430.191162 405.342743 9888.6875 411.220642 1723.025146 END IONS BEGIN IONS TITLE=CCMSLIB00016341033 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341033 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341033 SCANS=2628 81.069931 8250.858398 83.085648 4707.124023 85.101295 7392.574707 86.096397 1552.435181 89.059746 5060.959961 91.053848 1989.393921 93.069893 4376.353027 95.048897 1204.631958 95.085434 13840.09375 97.101242 1842.608398 103.054253 9028.948242 105.069893 1353.174805 107.049301 2217.151367 109.101181 7405.819336 110.104507 1262.728271 119.085938 1115.57605 120.080826 540904.5625 121.084229 50695.082031 121.101227 1554.055298 123.116722 4483.049316 131.049393 11356.992188 132.052399 1236.729614 137.132751 1954.514282 142.33461 1145.353394 146.11673 1254.90271 147.511185 1210.932983 148.07576 7642.759277 149.060013 9493.703125 165.102814 1502.559326 166.086334 392200.5 167.089844 39365.496094 193.913666 1176.709106 266.169312 1092.956421 270.57196 1072.156006 281.292664 1374.570679 358.307922 1797.612671 404.314636 4837.172363 405.259033 2501.622559 405.340759 7394.827637 406.342072 1855.247314 END IONS BEGIN IONS TITLE=CCMSLIB00016341034 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341034 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341034 SCANS=2629 79.054756 8902.5625 81.070503 82353.570312 82.073219 4551.992676 83.086082 58273.679688 85.101776 83728.453125 86.039574 4266.688965 90.84214 5203.533691 90.847183 9639.84375 91.054665 23884.494141 93.070107 32469.703125 95.04953 10074.584961 95.085976 135836.75 96.089378 5284.544922 97.101425 25412.826172 103.047836 3974.744873 103.054543 117789.210938 104.057892 5124.811035 104.920113 4019.453613 105.069977 5283.873047 107.0494 28129.529297 107.08625 6186.761719 107.298599 4248.350098 109.101578 78410.484375 111.117119 5225.255371 116.729347 3586.390381 118.065254 5209.990723 119.085533 17187.673828 120.080948 6858687.5 121.08432 701620.0 122.087479 5847.059082 123.117081 42301.035156 125.132355 4539.694336 130.065186 473297.625 131.049179 142420.203125 131.085892 5446.208984 132.052444 16971.333984 133.101074 15741.05957 137.13237 16315.511719 144.080383 4884.998047 145.100845 16673.751953 148.075302 7043.677734 149.059647 164033.484375 149.132874 5666.90332 150.063049 19992.869141 158.095383 6960.363281 159.117126 6294.044922 161.132782 6336.510742 161.608582 3801.762939 166.086227 4965746.5 167.089645 607239.1875 168.091919 26880.373047 169.087921 4184.81543 170.095947 3870.454102 171.117294 4435.507812 173.132019 9637.767578 175.148376 8538.541016 182.096359 207939.953125 182.112457 8801.010742 183.099869 21881.681641 185.131424 4307.534668 187.148254 7495.96582 194.096313 7503.802734 196.111633 18016.808594 201.164062 5795.46582 215.179153 4969.36084 239.236603 16454.628906 241.195007 5370.752441 244.651199 15825.455078 251.00235 250815.90625 257.224976 29690.269531 323.022003 5468.961426 323.758575 4808.519531 337.039246 29583.164062 358.310699 32268.960938 359.312439 6696.598633 372.267212 30237.111328 373.275696 5356.800781 388.298279 19035.574219 390.27887 158340.5 391.279633 24476.035156 404.315735 71664.046875 405.300049 115047.820312 406.072235 50596.222656 406.306213 29565.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016341035 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341035 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341035 SCANS=2630 75.352478 1526.435791 92.628731 1475.644897 95.086029 2207.921387 120.080742 126881.539062 131.049881 3201.614014 150.367615 1520.302246 166.086258 89339.085938 223.386551 1724.504395 298.14798 1881.179565 END IONS BEGIN IONS TITLE=CCMSLIB00016341036 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341036 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341036 SCANS=2631 81.070145 6155.931152 83.085579 1957.137939 91.731758 1229.893799 93.070023 1123.897583 95.085396 6755.919434 97.100876 1091.205811 103.054489 1675.662964 107.085579 1550.7323 107.102165 1348.244995 108.578827 1030.979736 109.100983 4042.85376 111.117287 971.363159 120.080856 166763.078125 123.116608 2401.678467 131.049271 2028.765869 133.101471 1346.556274 135.11557 1218.776245 149.059708 2745.425781 166.086395 121181.28125 184.073196 961.589233 236.000824 1268.582275 258.811096 1274.411255 301.657227 1196.144653 363.269623 12393.744141 404.319275 19528.035156 END IONS BEGIN IONS TITLE=CCMSLIB00016341037 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.23) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341037 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341037 SCANS=2632 71.085884 21037.457031 71.734909 1887.855347 73.208832 1668.468872 77.039055 3424.145264 79.05455 13143.719727 81.012337 1826.433594 81.033768 4336.90625 81.045166 2157.177734 81.070122 42175.261719 83.085777 28685.931641 85.065002 2043.501221 85.101295 15002.323242 90.841637 2218.447266 90.846436 3628.651855 91.054466 10839.318359 93.070015 23280.517578 95.049225 4934.056152 95.085709 42691.105469 96.080765 3204.479004 97.064636 2301.728516 97.101273 11252.864258 99.11702 1755.106445 100.039146 3721.059326 100.070297 1306.967651 100.075806 29627.169922 103.054321 43369.230469 105.070251 2880.236084 107.04908 9771.726562 107.085625 7307.376953 107.940132 1946.022827 109.101425 22772.308594 110.060226 1600.000366 111.080208 2442.622803 111.117111 3122.105957 119.085472 2158.237793 120.08094 1431105.25 121.065559 1900.249146 121.084404 3186.277832 121.101295 9528.53418 122.035141 19407.111328 123.117134 7962.64209 124.075699 4913.369629 126.090462 1714.821289 128.106979 2204.350098 131.049347 37785.824219 135.116913 8436.181641 137.04985 2215.100342 137.059891 11133.678711 137.132401 2344.773438 138.05423 2053.344727 138.063828 4632.855957 140.046127 2047.320923 145.1008 2222.317871 148.075912 1850.626099 149.060059 25819.621094 159.118637 1831.456299 166.086517 720787.5 167.089966 2984.199463 170.080185 2370.0271 182.081436 4605.266602 192.376312 1665.707397 239.236664 3205.695801 244.651321 3194.050781 314.285858 4358.154297 337.273895 5764.600586 358.310486 10811.816406 360.290375 2887.691406 404.289764 50132.339844 404.314423 31385.974609 END IONS BEGIN IONS TITLE=CCMSLIB00016341038 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.23) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341038 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341038 SCANS=2633 52.394382 1002.782227 57.070415 1603.717651 58.942215 1104.397949 80.948181 1506.690796 90.976974 1864.266357 120.080902 61859.96875 121.084526 1813.452759 125.68689 1076.405151 141.971786 1051.880737 144.16069 1269.77417 150.222458 1080.963257 152.572083 1122.946655 166.086426 42171.023438 180.373001 1200.803589 205.11116 1179.64978 217.35907 1107.14624 END IONS BEGIN IONS TITLE=CCMSLIB00016341039 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.23) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341039 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341039 SCANS=2634 57.070312 6783.272461 66.225334 1078.836914 67.054512 1524.563965 69.070358 1409.133057 71.049553 1518.092529 71.085823 11864.092773 74.898293 971.40332 81.069832 2283.496338 85.101326 2278.356689 95.085487 5337.993652 98.327934 1207.474487 99.080429 7592.483398 107.085846 1464.970581 120.080788 176326.859375 121.084045 5572.096191 131.049164 1840.070068 132.892975 1175.855103 149.059418 2705.991211 165.485062 1171.790894 166.086258 126311.390625 167.089844 4982.326172 174.990021 1319.042603 185.011215 1708.166016 189.005798 2994.058105 203.022537 1559.188599 212.331436 1302.539795 267.088287 1536.897827 271.189423 10104.81543 285.009338 1249.120972 316.465088 1434.511475 325.577301 1176.5354 363.184448 4922.185547 364.120697 1297.758911 405.300415 1990.493286 END IONS BEGIN IONS TITLE=CCMSLIB00016341040 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.23) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341040 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341040 SCANS=2635 52.031868 1126.074585 55.042431 1159.80835 55.054863 1700.185791 57.067921 1187.221069 57.070305 10404.19043 58.550129 1305.591797 63.938061 1133.064331 67.054573 2862.642578 69.070244 8247.148438 71.082329 1288.117432 71.085732 10526.125 81.070061 9980.640625 83.049316 9623.118164 83.085693 3226.931885 85.101227 2992.866943 95.085495 12290.695312 97.10112 2121.288574 98.698631 1266.949097 103.054489 2047.505127 104.749817 1318.976318 109.101311 2598.268555 110.987045 1295.03125 111.117035 1264.518555 120.080864 763480.125 121.065018 16485.058594 121.084282 33537.773438 123.1166 1928.770508 131.049438 12460.677734 131.903198 1533.367676 160.311615 1317.575317 163.075577 28803.675781 166.086578 7948.581543 180.101974 535049.0625 181.105347 32105.712891 243.725311 1470.187012 269.233978 1479.51355 344.294403 6424.307129 346.989868 1329.755127 404.315125 10140.376953 405.315277 1636.682007 END IONS BEGIN IONS TITLE=CCMSLIB00016341041 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2301) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341041 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341041 SCANS=2636 71.085976 10192.808594 71.355103 1238.918823 79.054756 3722.975586 80.948265 2634.005615 81.070183 14786.118164 83.085846 12984.173828 85.101387 5961.203613 90.844162 1813.26709 91.054527 2054.741211 93.070068 9152.467773 95.049187 1646.704712 95.085785 22815.046875 97.065239 1849.623657 97.101349 8612.62793 103.054443 20431.644531 107.049385 4906.010742 107.085899 5233.188965 109.101578 8528.350586 110.4804 1746.640137 120.081062 699357.75 121.101517 5283.509277 122.035362 10312.061523 123.081284 1786.315918 123.117516 2857.600098 131.049301 14132.370117 133.102081 1586.571289 133.417313 1423.414062 135.117126 3018.799805 137.132416 1628.161743 148.076065 1806.67627 149.060211 12419.042969 166.086655 352171.5625 217.486237 1762.055664 256.125671 1922.249268 258.514435 1596.988037 337.274902 2741.224365 358.311981 2576.370361 404.28656 25525.896484 END IONS BEGIN IONS TITLE=CCMSLIB00016341042 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2301) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341042 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341042 SCANS=2637 90.97683 1822.664307 120.080887 35952.386719 126.936569 1233.400879 166.086441 26519.335938 200.58989 1237.727295 226.666489 1234.858521 395.030548 1336.777222 411.568329 1265.83252 END IONS BEGIN IONS TITLE=CCMSLIB00016341043 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2302) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341043 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341043 SCANS=2638 71.08596 11772.910156 79.05484 7438.768555 79.059219 1611.313354 80.046127 1234.169556 80.049919 10969.904297 80.948311 2789.004639 81.070221 21193.882812 83.085899 10206.174805 84.437584 1617.542603 85.101364 4897.597656 91.054413 4733.570801 92.049484 2793.203613 93.05735 4591.312012 93.070236 8235.539062 94.028648 1547.930542 94.065285 9093.768555 95.049408 2458.414307 95.085739 22366.642578 96.080711 1931.31897 97.101311 6161.891113 103.054474 19301.953125 106.065125 8660.009766 107.048813 3229.129883 108.044357 2180.679688 108.08078 4130.350098 109.101585 7576.764648 110.060539 2219.701904 111.117531 2007.451294 118.065475 4789.088379 120.081047 535079.125 121.064377 1656.592285 121.101639 3174.523193 122.035255 4685.328125 123.117294 3237.333496 124.07618 4779.845215 131.0495 11978.311523 132.080841 1776.521973 134.096832 2007.950317 135.117065 2977.707275 136.076004 15743.55957 137.05925 2761.95459 137.133698 1841.364624 138.055023 24411.650391 138.064529 2805.518799 138.091766 3737.033691 140.070679 3086.641357 146.060501 1675.499634 148.07637 1739.321167 148.111755 1907.274902 149.059906 7608.868164 152.070908 5328.923828 164.070526 7372.331543 166.086655 264203.21875 170.082275 1776.446899 174.129715 1642.546021 180.101837 2512.687256 182.081589 22651.761719 182.096512 1847.112183 204.175507 1505.926758 314.285492 18647.322266 342.280182 2465.810303 342.317932 2617.686035 358.313324 5898.054688 360.290588 19403.90625 360.324158 1689.037598 386.307465 4975.894043 404.318817 131563.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341044 PEPMASS=404.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2303) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341044 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341044 SCANS=2639 79.054825 2544.975586 79.420319 2340.918213 80.723984 2001.14978 81.070648 10832.269531 83.086197 8472.460938 84.822571 2287.287109 85.101868 6818.555664 91.054642 3430.55957 93.070534 6943.466309 95.085991 20829.974609 97.101974 7380.51709 103.054848 14476.837891 103.443298 2472.75415 107.049629 2667.148926 107.208122 2368.847168 109.101624 12214.830078 119.086662 2559.241699 120.08123 721877.0 121.101593 3467.368652 123.047516 2933.22998 124.076538 4262.987305 131.04924 12337.561523 149.049194 2850.631836 149.059479 13977.959961 149.10791 5527.64209 151.075836 3747.909424 152.080444 2645.022949 166.086548 513042.15625 182.556152 2572.100586 188.09198 2694.157471 195.135605 2838.353516 237.689056 2852.944092 277.216309 3467.769043 306.279358 9053.826172 339.899689 2891.18042 358.311035 6903.749512 362.775726 3180.283203 377.631683 2586.168213 386.311066 3623.44751 404.317688 42936.847656 END IONS BEGIN IONS TITLE=CCMSLIB00016341045 PEPMASS=404.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2303) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341045 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341045 SCANS=2640 71.049629 1700.967773 71.085823 39278.65625 71.11837 4085.705322 73.925423 1673.450073 74.096985 4567.74707 77.039047 4336.901367 79.05442 23404.236328 80.050125 3790.802246 81.070045 89104.359375 83.085678 65097.890625 84.020065 2985.290527 85.065018 4134.740723 85.10128 29855.146484 86.060486 2379.920654 87.311592 1719.844604 90.846825 3541.629883 91.054161 18224.408203 93.057449 2031.401978 93.069901 49296.332031 93.075172 3602.348877 94.065369 4284.722656 95.049538 7388.739258 95.085564 97354.1875 97.065033 4999.355957 97.101173 38120.253906 97.106911 2545.401611 99.080208 3463.742676 100.03949 2074.664551 100.075493 14466.44043 101.966408 2100.395264 103.054237 68629.9375 103.061157 3390.082764 105.070183 3041.333496 106.065292 4257.876953 107.049049 17789.771484 107.085449 16418.496094 109.101234 44771.933594 111.080627 3961.859375 111.116844 9954.220703 118.065208 2351.304199 119.085686 4548.037109 120.080833 2583074.5 121.065407 2707.958008 121.101074 24639.822266 122.034996 62740.082031 123.079849 1914.311157 123.116875 13874.007812 125.132362 3752.164307 131.04921 57276.3125 133.100967 4855.966309 134.995865 2244.882568 135.116623 19711.677734 136.075714 8264.730469 137.060104 3666.067627 137.132553 5375.131348 138.054047 11245.65625 138.091141 3709.749023 140.045166 5285.779785 147.116852 2608.708984 148.075943 2788.688965 149.059769 50015.296875 149.132523 6292.283691 151.147919 5406.005859 152.07074 3269.97583 164.069214 3238.392822 165.163681 2189.620605 166.08638 1359051.0 177.162933 2222.842529 178.085388 2951.265381 182.081512 14116.522461 189.163818 2075.335449 207.937256 1829.965088 239.236038 5469.308105 247.241028 4655.304688 265.249023 5407.410156 272.052582 2536.223877 303.263855 1995.707275 314.280334 5610.313477 337.273956 19256.476562 358.305939 7845.75293 360.290253 10773.644531 386.30069 3855.442383 404.284943 164450.453125 404.394165 4001.414307 END IONS BEGIN IONS TITLE=CCMSLIB00016341046 PEPMASS=404.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2304) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341046 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341046 SCANS=2641 95.085434 78.0 103.05529 116.0 107.049637 94.0 120.081238 3932.0 121.065079 1058.0 121.082504 493.0 131.049149 216.0 149.059586 198.0 166.086472 1752.0 167.089355 93.0 184.071381 105.0 402.337433 174.0 403.337494 91.0 404.323883 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341047 PEPMASS=404.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2304) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341047 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341047 SCANS=2642 71.044037 1563.445801 71.086006 30150.951172 74.096519 2697.642822 75.460693 1638.069214 77.038963 2704.490723 77.57061 1789.768677 79.054543 21993.169922 80.045532 2811.107422 80.049805 42738.273438 81.057495 4460.150879 81.070206 75502.578125 82.065216 6418.419434 83.085823 42185.933594 84.019333 1889.292847 85.101425 18906.453125 90.846535 2430.451172 91.054253 13577.820312 92.043495 1693.636475 92.049477 7308.03418 93.057526 11182.355469 93.070053 33725.578125 94.065331 26146.333984 95.04921 6370.892578 95.085693 81216.679688 96.044426 2388.473145 96.080872 5197.470703 97.065025 2309.684814 97.101311 27627.550781 100.075851 10988.037109 103.054382 46425.59375 105.043427 2154.992676 105.070099 6196.678711 106.065361 31308.488281 107.049347 13549.975586 107.073219 3115.760254 107.085808 11547.47168 108.044937 3294.138184 108.081131 16048.34082 109.065132 3285.432129 109.101395 33148.0625 110.060188 8345.408203 110.096222 1883.182007 111.080315 3339.070801 111.116798 4353.328613 117.057732 1809.654663 118.065208 11324.535156 119.073227 4042.694092 119.085838 5699.128418 120.081017 1634593.375 121.065125 4492.375977 121.101677 13251.65918 122.035294 26474.591797 122.060333 2837.564453 122.096466 6407.851562 123.117119 9660.424805 124.075989 12288.173828 126.055 7964.799316 129.069229 2681.686523 131.049454 37284.566406 131.085831 4184.068359 132.065216 2356.734619 132.080811 6525.760254 133.08873 4252.668457 133.101456 5419.443848 134.060135 5951.675293 134.096664 15383.365234 135.116898 8079.332031 136.075958 60252.035156 137.060028 13996.993164 137.132751 4004.391113 138.055176 88842.015625 138.09111 15936.126953 140.045822 2661.240723 140.070694 6575.829102 144.080338 1968.056396 146.06044 6193.788574 146.096756 4880.331543 147.117188 3193.889893 148.075943 5750.436523 148.112366 5743.477539 149.059891 24225.464844 149.132172 2225.44043 150.091736 2763.124512 151.148193 1768.755981 152.071014 15520.067383 159.116745 2554.666016 160.075562 2295.089844 160.113205 4165.223145 162.128082 5969.579102 163.148529 2229.996094 164.070877 18065.333984 164.740341 1922.892944 166.086624 816675.8125 170.081223 5415.883789 174.128143 4467.347656 176.107025 2078.429932 176.144928 4259.692383 178.087372 6379.189941 180.102386 3814.662598 182.08168 87827.679688 186.967117 2144.112061 188.14444 1981.503784 190.122864 2025.202271 190.159775 2922.351074 192.1026 3589.312256 196.097672 3666.280029 204.176178 2519.606934 206.119049 2180.252441 209.025101 1866.875244 216.176758 4858.050781 222.113663 4318.765625 228.174408 1783.546509 230.191299 8034.516602 232.207138 2260.447021 239.238327 3634.509033 244.207932 3147.813721 244.654221 2480.63501 248.835464 2104.269043 258.222046 3694.018311 265.253387 2825.33374 292.193817 3050.480957 299.453735 2224.136719 314.284973 68704.90625 316.303558 5642.522461 320.224792 4195.632324 337.275177 7923.578125 340.303101 6390.920898 342.282074 9182.981445 342.318542 8221.261719 358.310699 26152.478516 360.290375 81188.515625 368.296143 3194.087891 386.306458 17673.65625 404.319275 455000.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016341048 PEPMASS=404.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2305) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341048 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341048 SCANS=2643 71.086105 1795.799194 76.553627 1200.212158 80.948326 6103.002441 90.976875 1957.402466 95.085938 2955.1521 101.086639 1206.242798 103.054359 2953.908936 120.081062 130416.421875 131.049484 3297.340088 140.929245 1395.219971 143.89238 1443.308594 149.060394 2732.953857 166.08667 75916.585938 187.946396 1334.094116 220.933823 1372.108276 272.374237 1829.366089 313.62677 1605.625977 404.324432 1536.83313 END IONS BEGIN IONS TITLE=CCMSLIB00016341049 PEPMASS=404.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2306) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341049 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341049 SCANS=2644 71.049492 2179.526367 71.085915 35351.640625 74.188904 1536.185791 77.038986 2319.061035 79.054482 38948.027344 81.07016 119081.570312 83.0494 2326.953125 83.085785 94702.960938 84.019531 8863.488281 85.064941 4215.604004 85.101425 17938.568359 91.054466 17747.669922 93.070053 58699.089844 95.049286 7537.327148 95.085678 133540.640625 97.064766 9030.700195 97.101349 49737.957031 99.080734 3246.016846 100.07579 4538.975098 103.054375 44555.0625 105.070404 4879.553223 107.04921 8086.908203 107.085655 31774.134766 109.065445 1878.351807 109.10141 60588.265625 109.108704 4031.65918 111.08062 5641.728516 111.117058 13564.333008 112.045341 1769.908936 119.085892 5985.077637 120.080971 1417838.125 121.064842 2136.151855 121.092354 1799.295654 121.094879 985.71405 121.101311 46201.574219 122.035103 126332.03125 122.071655 2205.625 123.080757 2644.985107 123.117012 18696.164062 125.132423 2114.118652 127.039513 2972.515625 131.04921 31109.371094 133.101074 5761.882812 135.116898 37677.316406 136.075974 1922.479614 137.13269 5713.492188 139.111908 3368.820801 140.044983 9070.457031 147.117126 3712.686523 149.059952 26382.099609 149.132706 14474.414062 151.148682 4959.248047 153.127533 4517.70459 161.13266 3258.67334 163.148315 4575.705566 165.164261 2999.813721 166.086548 759333.4375 182.079483 1785.822266 189.163422 2379.847412 238.724274 2061.322754 239.237671 2678.28833 244.651794 2873.572266 245.22525 2417.540039 247.241913 8214.810547 263.236877 4201.512207 265.252808 11277.864258 337.274414 38155.203125 358.310852 5307.688965 386.29834 2648.250244 404.290375 316964.40625 405.296204 3957.178467 END IONS BEGIN IONS TITLE=CCMSLIB00016341050 PEPMASS=404.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-aminovaleric acid-C20:4 (delta mass:286.2307) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(CCC)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24(27)26-23(21-4-2)25(28)29/h14-20,22-23H,3-13,21H2,1-2H3,(H,26,27)(H,28,29) INCHIAUX=ATOCBKGWXRFFEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341050 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341050 SCANS=2645 55.054737 13066.071289 57.03418 1615.783447 57.070347 14010.027344 64.285454 1083.102783 65.353119 1144.185791 67.054565 23680.949219 68.05822 1349.027466 69.07019 15362.586914 70.065987 1197.234253 71.050095 1724.683594 71.085808 12064.592773 72.075577 7335.071289 72.081062 228971.65625 73.084358 8832.157227 74.097267 7330.038086 75.044594 1184.812744 76.160828 1013.287415 79.054367 15293.220703 81.070061 40588.144531 82.073967 2055.304932 83.085503 11454.318359 85.06488 9379.816406 85.097534 1221.711548 85.102058 6349.972656 85.782112 1145.366333 86.097046 1544.434692 89.619286 1045.94812 91.054169 24641.466797 93.069916 25324.773438 94.073669 1561.702637 95.085503 36140.238281 96.089409 1633.281616 97.065659 2730.058105 97.102081 7276.469727 99.081406 4863.115234 100.076218 1670.258667 101.060555 1438.883301 105.069931 24908.271484 107.050819 1400.021362 107.085541 22018.623047 109.101257 22761.566406 109.524651 1181.550293 111.081642 2398.405029 111.11779 2040.819336 113.097305 2283.031494 116.072906 1212.380493 117.063393 2391.107422 117.069946 11664.196289 118.074623 6304.147949 118.078751 8650.540039 118.086388 174974.546875 119.087135 32262.652344 120.080994 51295.203125 121.066002 1606.653809 121.084396 31751.457031 121.093468 2364.142334 121.101418 28851.976562 122.105637 2627.052246 123.117203 11645.882812 125.097328 1583.961914 126.023521 5922.942383 127.113068 2853.931152 129.019653 1393.572388 129.071457 6881.307129 131.085831 20457.546875 132.091217 1461.355713 133.000656 1241.116333 133.101501 33804.058594 134.105362 3042.662354 135.082565 5465.703613 135.117142 16238.24707 137.047882 6048.907227 137.097427 2708.468994 137.133881 2767.826172 143.087357 7953.775391 145.101364 19742.132812 147.117218 18648.160156 149.025162 3951.088379 149.096024 12541.216797 149.134537 10076.496094 151.077133 1435.93042 151.113586 2311.480957 151.150009 2148.526855 157.101379 10333.65332 159.119019 11372.90918 161.097549 4773.220703 161.132462 12360.978516 163.113586 5495.53125 163.137192 1411.614502 163.150299 6063.319336 164.153946 1481.311157 165.092896 2871.876953 165.165039 1318.19873 166.05571 1393.168091 166.086288 34903.082031 167.089584 24597.007812 168.093903 4587.388672 169.028427 1281.173462 169.102615 2638.077148 171.11676 19400.535156 173.08548 1413.809204 173.132919 12350.800781 174.092972 2124.650391 175.098434 1813.518188 175.114426 5752.827637 175.148041 14020.501953 177.16658 5285.989746 183.119095 2018.502197 184.09935 1614.331299 185.082901 2515.406738 185.11734 2304.348145 185.135208 14850.837891 186.113953 1440.096924 187.100739 2210.839111 187.151077 5892.962402 188.109711 14301.490234 189.113373 5810.376953 189.130325 6287.504395 189.163834 16108.120117 190.170502 2211.303467 191.182556 5066.302246 199.151352 9656.263672 200.132187 1307.411133 201.166519 6208.6875 202.123322 9892.307617 203.127991 2732.861816 203.146973 2452.583008 203.179718 32398.894531 204.185043 2616.997559 205.16069 1433.968506 205.197769 1567.20105 211.15007 1414.691284 213.116776 4021.316162 213.166733 6580.741211 215.181168 1849.047974 216.140823 5399.486328 217.19754 1575.984497 218.155945 1200.646851 227.182083 2773.840088 228.138153 13441.563477 229.145325 8988.225586 243.213974 6200.550293 245.226273 14145.178711 246.232056 2605.381348 259.241364 8762.308594 260.247559 1440.819458 267.213989 1723.137695 269.199707 2154.953369 269.226257 24380.027344 270.233429 5335.404297 270.807617 1136.140137 287.236542 36155.914062 288.240448 9714.901367 295.245605 2084.68457 301.146088 1673.255493 313.256805 4540.696777 333.161499 1632.188232 347.178253 1795.747681 349.19104 14358.328125 350.199341 1763.623657 357.301392 1426.772705 358.316223 8045.436523 359.316589 2419.395752 364.287628 4879.983398 373.196228 2637.168945 374.199554 4358.322266 388.219727 5858.921387 389.220856 19110.412109 390.230865 5162.451172 403.244934 7306.419922 403.307068 14176.063477 404.24173 14946.208008 404.315857 36326.703125 405.254364 9509.424805 405.311859 12571.224609 405.360779 1749.463257 406.242737 12187.793945 406.337494 6675.332031 END IONS BEGIN IONS TITLE=CCMSLIB00016341051 PEPMASS=404.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2308) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341051 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341051 SCANS=2646 61.384567 1046.458496 80.726082 1162.12793 80.947861 1065.928345 84.452438 1083.568115 95.085602 1175.192993 120.080879 62649.246094 121.0839 1514.96582 148.075699 1873.794434 166.086502 48900.308594 167.089981 2442.42627 248.630142 1381.057617 390.169281 1342.938599 END IONS BEGIN IONS TITLE=CCMSLIB00016341052 PEPMASS=404.318 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2314) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341052 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341052 SCANS=2647 79.05407 1793.46814 79.054733 2530.098633 79.055397 2606.778564 79.056068 2111.376221 79.056732 1356.342407 81.067764 408.429932 81.068459 2278.453369 81.069153 8128.336914 81.069839 15165.546875 81.070534 21818.986328 81.071228 19446.710938 81.071922 11824.46875 81.072609 4855.213379 81.073303 984.198425 83.084091 1059.948486 83.084808 4751.66748 83.085526 9405.405273 83.086243 13809.344727 83.086967 12197.69043 83.087685 7206.916504 83.088402 2624.161133 85.098877 772.993896 85.099617 1761.944458 85.100365 6372.227051 85.101105 12539.037109 85.101852 18369.091797 85.1026 16251.643555 85.10334 9673.657227 85.104088 3669.065186 85.104828 630.653748 90.844948 1003.856628 90.845772 2319.266357 90.846596 3972.938232 90.847412 4595.188965 90.848236 3632.338867 90.849052 1794.076172 91.053085 1048.776489 91.053909 2152.777588 91.054733 3240.233643 91.055557 3588.921631 91.056381 2805.205322 91.057213 1353.396606 93.067871 383.127594 93.068726 1606.939087 93.069572 3676.373779 93.070427 7798.232422 93.071281 7162.936523 93.072128 4168.766113 93.072983 1818.258789 93.07383 683.397644 95.082588 1026.729736 95.083473 3533.974365 95.084351 12588.823242 95.085228 24777.703125 95.086105 36716.335938 95.08699 33529.316406 95.087868 20649.582031 95.088745 8681.668945 95.089622 1993.414673 95.090508 586.071899 97.098846 824.187012 97.099754 2442.262695 97.100662 5612.347656 97.10157 8857.953125 97.102478 8420.857422 97.103386 5185.386719 97.104294 1886.634521 97.105202 619.537231 103.051094 1188.926514 103.052086 7177.839355 103.053078 18913.546875 103.05407 31631.787109 103.055061 36912.367188 103.056053 26353.273438 103.057045 14627.99707 103.058037 4572.099121 103.059029 1021.006958 107.046387 912.802368 107.047432 2741.177246 107.048485 5801.522461 107.049538 8572.206055 107.050583 7333.894531 107.051636 4300.175781 107.052689 1360.140137 108.168655 1604.366089 108.169724 2731.874756 108.170792 3233.499512 108.17186 2688.248535 108.172928 1495.923218 109.097694 71.169533 109.09877 1992.666382 109.099854 6948.556152 109.100937 12285.371094 109.102013 16503.994141 109.103096 13232.200195 109.104179 7609.707031 109.105263 2315.599365 109.106339 73.957794 120.071205 4798.415527 120.072449 12395.836914 120.0737 31271.525391 120.074944 38755.15625 120.076195 67453.0625 120.077438 229937.265625 120.07869 746721.9375 120.079941 1363274.125 120.081184 1908714.875 120.082436 1631003.5 120.083679 987193.6875 120.08493 393315.34375 120.086182 109138.53125 120.087425 39111.207031 120.088676 32633.484375 120.08992 12661.404297 120.091171 2569.725342 122.658066 1153.581909 122.659355 2538.916748 122.660645 3346.125 122.661926 3063.120605 122.663216 1949.948608 123.114166 1371.530884 123.115463 2925.176758 123.11676 4133.665527 123.118057 4078.098877 123.119354 2691.813232 123.120644 989.874939 131.043091 442.623627 131.04451 2282.417236 131.045929 9565.260742 131.047348 22247.517578 131.048782 36042.976562 131.050201 38804.371094 131.05162 25906.466797 131.05304 13023.943359 131.054474 3874.581543 131.055893 1389.630493 148.897308 1640.659058 148.899033 2777.408936 148.900757 3087.325684 148.902481 2330.733398 148.904205 1134.407593 149.052521 372.133698 149.054245 2730.560303 149.055969 10576.019531 149.057693 21918.308594 149.059418 34007.222656 149.061142 33744.175781 149.062866 21649.583984 149.064606 10402.386719 149.06633 2699.171143 149.068054 326.025116 166.069763 4667.11377 166.071793 10511.896484 166.073822 22401.849609 166.075851 31130.058594 166.077881 39325.148438 166.07991 120218.890625 166.08194 417253.875 166.083969 838301.875 166.086014 1276264.125 166.088043 1235190.625 166.090073 785276.8125 166.092102 367101.28125 166.094131 103986.921875 166.096161 35690.40625 166.09819 29082.384766 166.10022 16597.394531 166.102249 5231.479004 166.104279 2175.347168 174.093338 1214.825562 174.09552 2475.182617 174.097702 3203.307861 174.099884 2801.799805 174.102066 1594.841675 177.475327 1622.154297 177.47757 2627.299805 177.479813 3058.710449 177.482056 2807.78833 177.484299 2019.841064 179.933746 1714.168945 179.936035 2633.794922 179.938324 2976.451172 179.940613 2450.111328 179.942917 1355.7052 239.229355 1744.998657 239.232864 3645.363037 239.236374 5108.493652 239.239883 5014.254395 239.243393 3367.548828 239.246902 1426.880371 244.64003 870.67627 244.643661 2369.946533 244.647293 4038.029053 244.650925 4687.181152 244.654556 3841.395264 244.658173 2189.743652 263.057739 1630.82605 263.061768 2703.11084 263.065826 3077.906494 263.069885 2455.896484 263.073914 1286.068481 309.152039 1186.358154 309.157196 2683.651123 309.162354 3581.143555 309.167511 3156.759521 309.172668 1753.835571 358.292023 938.246643 358.298462 2525.433594 358.304871 4287.027344 358.31131 7193.143066 358.317749 4019.841797 358.324188 2219.375 358.330627 751.406189 404.294647 1203.55603 404.302368 3042.307373 404.310089 6646.780762 404.31778 8097.555176 404.3255 5815.47998 404.333221 2415.928711 404.340942 864.749939 END IONS BEGIN IONS TITLE=CCMSLIB00016341053 PEPMASS=404.318 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2315) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341053 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341053 SCANS=2648 57.070686 5278.899414 59.061192 972.327209 65.500595 1019.410461 67.055145 4944.269043 69.070152 7376.563477 71.08638 1701.515137 72.081673 1682.043091 72.751877 1048.926636 75.400734 991.827393 79.055031 923.672729 79.457001 1100.502075 81.069992 8943.75 82.07341 1095.477051 83.086357 7294.980469 85.076485 1151.021729 85.101875 2286.446533 89.060402 1158.811523 90.057137 995.754578 91.054832 1021.648315 93.070663 4688.124512 95.085495 9583.012695 97.064926 19981.970703 97.076965 882.572754 97.101624 3256.385498 97.386009 967.758789 98.069145 9325.438477 107.086395 2510.941162 109.064949 15213.578125 109.102264 4980.164062 110.069672 11516.206055 111.071205 1203.880371 111.117638 1327.20813 118.087456 2189.681885 120.08094 102126.242188 121.084373 8801.776367 121.102173 2013.968262 122.072495 1340.058716 123.068008 1453.778198 123.081154 2193.075439 123.117645 1381.199951 124.087929 2199.191895 131.086853 1174.842651 133.102295 2285.411133 135.118439 1988.703735 145.101959 1284.458374 146.981506 1999.249512 149.060364 1953.916992 149.084229 6232.268555 163.113266 2008.865601 164.085266 5553.708984 165.091049 28396.96875 166.086121 74330.273438 167.090683 8068.091309 178.134338 1511.90686 205.125275 1577.639526 210.935257 1083.733765 224.207932 1207.639404 301.247711 1237.242065 321.173706 6021.177246 363.190094 2022.993164 385.344299 6234.958496 390.317749 1730.041748 403.350159 18374.060547 404.328949 15625.867188 405.183777 1293.804199 405.334625 12819.285156 406.333984 8571.000977 427.591614 1250.779419 END IONS BEGIN IONS TITLE=CCMSLIB00016341054 PEPMASS=404.319 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2332) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341054 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341054 SCANS=2649 55.054722 12765.435547 56.057831 1128.619873 57.070324 23199.748047 57.471828 1063.449097 59.060581 1635.212402 59.985485 1003.316467 63.77103 1126.315186 67.054497 9090.245117 69.070236 24431.263672 69.412407 1151.812134 70.07354 1486.239502 71.08577 18667.40625 72.080887 7990.210449 73.028732 2144.718018 74.032524 1076.343506 78.260666 1181.166626 79.054337 1966.699219 81.070045 22327.408203 83.085724 21346.330078 84.089149 1184.986206 85.064781 2225.094971 85.101234 11013.192383 89.0597 2512.732666 91.325294 1280.11792 93.069839 7995.682129 95.085503 32497.720703 95.695992 1291.338379 96.088669 5823.49707 97.101295 16234.678711 98.104347 1470.869629 103.054504 2457.336914 107.048965 2402.43457 107.085403 7574.212402 107.238937 1280.322998 109.10141 17951.0625 110.10424 1444.727783 111.116745 6686.783203 118.086365 8990.210938 119.466545 1421.760132 120.080956 577375.6875 121.076233 2541.339844 121.084305 53408.636719 121.101364 6618.418457 123.080467 1358.433228 123.117104 11295.362305 126.02198 4979.433594 131.049255 12746.243164 131.086136 1442.145752 132.052963 1135.725586 133.101089 1670.78894 135.080414 1696.52063 135.117035 2996.401367 136.088501 6655.013184 137.097 8608.785156 139.075134 1640.688232 139.993637 1207.556763 145.101852 1524.523438 147.116837 2916.673584 149.060028 12384.71875 149.096146 15397.238281 149.132996 2427.942139 150.064072 1204.893677 150.988831 2460.734619 151.074921 2062.368896 152.083481 1514.334839 159.116333 2951.009766 161.097763 1357.090454 161.131866 2274.872559 163.111588 18785.392578 163.148209 2833.810791 164.083328 60366.640625 164.115417 6373.721191 165.091141 348516.9375 166.085831 406075.34375 167.089493 39357.34375 168.014786 6184.044434 168.0923 2061.550049 171.117447 1615.304932 173.132233 2855.090576 175.112213 5333.059082 177.091095 12469.079102 178.095139 2474.866455 179.107346 1444.844116 187.148056 1694.803711 188.120407 1282.791626 189.091629 4993.941406 189.128326 1324.849609 191.000946 1475.335083 191.107315 10765.546875 192.110168 2181.649414 199.111359 5314.892578 201.128677 1725.947388 203.106461 2535.102295 203.142578 1363.642944 205.122543 30583.015625 205.195557 1318.56189 206.126144 2197.128418 219.13855 5574.681641 219.472565 1153.9646 219.885422 1500.846924 220.142685 1402.330933 231.137085 1371.224976 233.154007 1887.139038 362.090607 1482.431641 363.184204 5207.255859 375.290924 1660.51001 385.311188 2877.129639 386.316559 1712.401367 403.321228 7739.9375 404.326935 114289.695312 405.331238 42286.578125 406.334076 6582.533203 END IONS BEGIN IONS TITLE=CCMSLIB00016341055 PEPMASS=404.32 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C16:0 (delta mass:238.2337) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=BAHIJPSQSKWCJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341055 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341055 SCANS=2650 55.054665 1732.860229 57.070469 8859.3125 60.672234 1166.009399 67.054535 7804.974121 68.291122 1017.277588 69.070229 6207.70459 71.085846 10278.068359 74.915504 1254.34729 81.070053 15892.835938 83.048912 1131.511475 83.085594 10589.78418 85.065056 1468.246948 85.101288 4719.541504 93.069771 6419.206543 95.085579 18089.669922 97.063919 1422.125366 97.101173 5032.305664 103.054413 1554.002075 105.070076 2894.795898 107.085426 8015.381836 109.101151 9983.913086 111.043808 1481.337646 119.085449 2430.922363 120.080727 251857.046875 121.083916 7298.486328 121.100891 8432.239258 123.095833 1390.868042 123.116623 2551.227295 129.054062 1756.522339 131.049042 5146.335938 133.101974 1492.746216 135.116547 3037.276123 137.13266 1667.600098 147.116516 1884.693237 149.059982 5245.210449 149.132385 2138.362061 166.086258 166647.578125 167.089569 6755.413086 173.132431 1803.703003 175.148285 1388.140991 182.742264 1365.765503 184.072968 7316.169434 303.931 1292.679321 362.260376 2545.550781 362.30365 2745.356689 363.270569 27658.455078 364.274261 2162.96582 403.324921 2953.048584 404.316864 4970.808594 405.292419 3746.592773 405.338409 1647.225342 425.612518 1330.795166 END IONS BEGIN IONS TITLE=CCMSLIB00016341056 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C18:0 (delta mass:266.2603) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h18-21,28H,2-17,22-23H2,1H3,(H,27,29) INCHIAUX=QHHRVLFFENMBCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341056 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341056 SCANS=2651 81.070084 2866.614502 83.085594 2415.812256 85.101227 6817.000488 90.976601 9367.905273 91.054222 4490.202148 93.069939 6339.743652 95.085533 6019.375 97.101181 1474.168945 101.646744 1081.231689 103.054298 1887.013062 109.100983 5187.634766 119.453743 1055.942627 121.064705 441783.5625 124.316864 1070.460327 127.167084 1072.590942 138.091248 162312.0625 141.653305 1201.141479 158.964142 7504.004883 200.952026 1478.118774 209.241684 1307.098633 226.951111 2643.166748 242.89212 1425.159546 249.529495 1290.295898 294.297058 1432.821167 404.352203 137330.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016341057 PEPMASS=404.353 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C18:0 (delta mass:266.2612) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h18-21,28H,2-17,22-23H2,1H3,(H,27,29) INCHIAUX=QHHRVLFFENMBCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341057 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341057 SCANS=2652 55.010044 1799.687134 55.054729 11060.765625 57.070389 90041.4375 57.172787 1501.150391 62.7379 1695.503174 67.054642 24105.371094 68.76088 1926.445923 69.070297 21334.039062 69.07373 2280.853027 71.085861 77686.476562 74.096794 2095.562744 77.038589 2436.288818 80.049667 9652.811523 81.070061 38898.820312 83.085632 20958.457031 85.064972 1941.611694 85.101334 49537.902344 91.054375 17136.267578 92.397003 1520.90332 93.069931 44887.175781 95.049294 8482.921875 95.085617 57877.984375 95.091393 2656.447998 96.08889 1667.016968 97.101379 21425.65625 99.080338 1619.307861 99.116898 1927.64563 103.054108 13701.767578 105.070183 11107.345703 106.218925 1550.795654 107.005516 4873.029785 107.085472 6269.894043 109.101204 31462.996094 111.116936 8608.070312 119.085289 2486.695068 121.064842 2596007.75 122.068115 79177.75 123.117065 15145.895508 125.096016 2492.483398 131.085358 1826.553467 133.100906 2700.567383 134.096191 8005.022949 135.116409 2795.458252 136.075668 1892.235962 137.132874 3388.031738 138.091415 919573.75 139.094711 31859.912109 145.101639 2427.826904 147.117004 2950.209473 151.075272 3295.331787 159.116913 1895.616211 167.039688 1468.42041 207.092056 9678.179688 251.193893 1751.608887 280.156189 1755.175171 284.293854 13868.246094 302.283966 8615.504883 306.278931 2231.587158 310.309174 7181.333008 324.448486 2760.92627 332.2901 1949.697388 376.204041 1757.014893 385.338806 3615.901123 387.337891 3011.588623 403.350861 3194.078125 404.352844 516761.9375 405.267456 1682.930908 405.355255 69391.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016341058 PEPMASS=405.311 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C18:4 (delta mass:258.1981) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC=CC=CC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C24H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h10-16,20,22H,2-9,17-19,21,25H2,1H3,(H,26,27)(H,28,29) INCHIAUX=SSRWHASOKPWIMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341058 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341058 SCANS=2653 55.01849 3247.757568 55.054707 11859.085938 55.252403 1552.74585 56.049911 9380.719727 57.034111 3130.368164 57.070461 5635.780273 58.776516 2286.00293 59.874893 1687.472778 65.038734 1803.257812 67.054611 34112.183594 69.070244 15801.634766 70.065453 2999.552002 71.049431 4522.274902 71.085831 4570.393066 72.081154 2465.601807 74.060081 2625.336426 74.677773 1616.710938 76.376953 1700.083252 79.054382 25660.648438 81.033768 3640.05957 81.065453 3354.316162 81.070068 36664.027344 82.06546 4067.97583 83.049553 2466.4375 83.085815 11454.53418 84.080925 1126647.875 85.028549 2646.942871 85.065079 3345.189453 86.096443 9153.158203 91.05426 38788.199219 93.069931 31169.316406 95.049026 8054.743164 95.085602 29299.140625 96.088676 2406.105225 97.064987 6511.04248 97.101273 7855.601562 99.080536 5475.135742 101.107201 9156.074219 102.055336 2198.418701 104.968109 2081.038086 105.069954 33600.808594 105.99559 4057.589355 106.073715 3961.992432 107.049026 8731.480469 107.085571 20498.851562 108.018372 1946.195557 109.065033 8959.99707 109.101379 11812.646484 110.549858 1885.56604 111.043755 2012.249756 111.080635 4211.327637 112.075584 10048.360352 117.069748 13535.34082 119.085594 37913.582031 120.065392 3045.894775 121.064842 3561.961914 121.101067 20868.488281 123.08036 4474.259277 123.117012 6249.540039 124.006248 35704.886719 124.014633 2781.180664 125.059364 2466.154053 126.022034 11150.293945 128.070618 17281.357422 129.055557 2590.196045 129.069977 8570.919922 129.102234 235940.09375 130.086304 289952.1875 131.085526 17372.617188 133.064896 2686.728027 133.101181 24532.210938 135.080933 4555.453125 135.11676 16319.515625 136.073914 1911.985474 137.059296 2128.082275 137.095932 3740.197266 137.132477 3656.666504 140.785782 1759.693726 140.849716 2135.378174 141.069229 2736.967773 143.085358 6997.125 145.100861 11807.036133 147.112747 142460.4375 148.003906 5052.137207 149.095764 5586.396973 149.132645 9215.548828 151.075241 3102.126221 151.111923 3434.685303 157.101074 7781.234375 159.116745 9189.375 161.095978 2970.374268 161.132339 19664.832031 163.147858 7894.681641 169.027771 26602.486328 169.100433 3892.642578 171.116547 8901.882812 173.132141 6727.399414 175.112228 4314.951172 175.148224 20728.822266 179.085434 2127.312256 185.132309 6171.633301 187.112289 2294.365967 187.149582 2397.241211 189.12793 4011.615723 191.140869 2686.487305 197.13298 2814.543701 199.147995 3509.570557 203.142227 2361.164062 217.194305 2470.532227 219.210632 3837.784424 225.165192 2418.46582 225.234283 1986.290405 237.221359 9831.228516 241.194656 6568.046875 257.189606 2262.641602 259.206146 9932.795898 269.484436 2209.851318 276.194031 2173.779053 277.197723 2346.433594 283.561005 3003.927979 313.217224 2424.585693 323.1987 4068.467529 341.209229 4288.062988 342.242188 2472.795166 342.279205 30095.015625 360.221069 5563.043457 369.288757 2980.078369 387.25296 3145.755859 387.298706 2559.479736 388.214966 9893.550781 388.282349 3547.969238 399.924957 2094.20874 405.221863 11505.282227 405.259979 41990.847656 405.31012 171631.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016341059 PEPMASS=406.295 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Threonine/homoserine-C20:4 (delta mass:286.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C24H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(27)25-23(21(2)26)24(28)29/h13-21,23,26H,3-12H2,1-2H3,(H,25,27)(H,28,29)/t21-,23+/m1/s1 INCHIAUX=YFJRQVNPIBDYPN-GGAORHGYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341059 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341059 SCANS=2654 51.037937 1339.765625 55.054718 23264.261719 56.049904 158015.734375 57.033756 2210.461182 57.053371 1706.210083 57.070267 28693.861328 61.028801 2067.786133 67.054497 100934.304688 68.057846 1948.546875 69.033684 2898.297363 69.070107 47036.730469 71.049362 8567.428711 71.085739 14274.789062 72.922859 1509.684326 73.028519 1512.734131 74.023819 36162.574219 74.060211 648790.6875 75.063568 7416.82666 79.054298 83665.828125 81.069931 115575.21875 82.073364 3638.939209 83.049141 7495.246094 83.085594 24921.439453 84.044434 20514.388672 84.080711 1864.335693 85.028458 3846.620605 85.064819 18707.386719 85.101189 11897.775391 86.096275 2643.098633 89.059296 1836.630249 91.054115 136730.203125 92.057663 1850.192627 93.069817 125489.640625 94.073074 2402.147949 95.048988 7090.225098 95.085434 117413.578125 95.09153 4047.849121 96.088951 3794.67334 97.064575 19764.210938 97.101112 16525.876953 98.521309 1702.021606 98.975311 10975.076172 99.080376 7120.148438 102.054871 831365.3125 103.058189 11876.816406 105.069786 119744.40625 106.072914 2044.638306 107.048859 1737.780029 107.085411 83627.851562 109.101166 46471.410156 111.08017 6737.141602 111.117004 1814.626221 113.096161 3984.653076 116.985878 10789.53418 117.069756 50914.515625 119.08548 152282.265625 120.065422 1456506.25 121.069382 23096.078125 121.092125 3088.655518 121.101021 96238.28125 122.104538 3740.960449 123.08033 11074.123047 123.116692 23355.917969 125.071114 2153.338623 125.096016 7211.214844 127.075462 3734.172363 129.069778 26998.263672 131.085358 65929.945312 132.08963 2120.297607 133.101028 128050.773438 134.104324 6967.964844 134.996048 6642.618652 135.080215 20830.435547 135.116684 71890.929688 136.986053 1783.45459 137.096054 12529.134766 137.132431 8322.868164 143.085388 25818.847656 145.100952 42689.007812 146.104507 1986.882202 147.080292 3605.736328 147.116714 55130.210938 148.119766 1937.264038 149.096008 20808.373047 149.132263 27676.052734 151.111908 1905.212646 151.147858 4036.855957 153.12709 7678.862305 157.088486 2624.512451 157.101044 35577.207031 158.106308 1618.717407 159.116821 21590.0625 160.120224 1837.03833 161.096359 12060.510742 161.132431 39660.214844 163.111786 10732.111328 163.1483 16479.121094 171.116714 49762.625 171.21637 1819.858398 173.132324 14616.186523 175.111938 17700.800781 175.14798 40862.925781 177.126907 3092.291992 177.163391 18874.90625 185.132294 43400.597656 187.148361 16642.253906 189.127213 10604.890625 189.163605 41024.257812 190.166809 2911.12793 191.179321 9755.376953 195.137115 2631.061523 199.147873 24287.591797 201.162903 13006.051758 203.143158 9665.304688 203.179214 112604.953125 204.182434 9080.22168 205.107101 1912.247437 205.158966 2467.636475 205.195038 2408.125977 207.13913 1937.513916 208.17897 1846.515869 213.146652 16374.367188 213.164658 8930.899414 213.181656 14550.051758 215.179764 1981.033569 221.153442 2544.263428 225.183838 2045.203369 227.178986 6694.49707 227.200516 1930.329346 241.194473 2689.360596 243.210648 6045.598145 245.225662 15415.513672 256.121185 6078.005371 256.805603 1780.914062 259.205078 6421.866211 259.240936 11689.967773 265.127533 2674.382568 269.225891 51087.359375 270.229218 3750.951904 273.168701 12334.186523 286.13327 2440.406738 287.236176 40693.613281 288.238281 2404.720947 295.004089 1761.088867 305.247772 6595.178223 315.180298 2028.37854 333.326385 6081.408691 354.185577 1965.872314 360.291962 1760.406128 360.338287 3060.385254 362.179169 2650.858887 365.208405 1995.05603 388.2854 9957.285156 405.262085 7956.027344 406.298401 22838.296875 406.344971 5997.027344 END IONS BEGIN IONS TITLE=CCMSLIB00016341060 PEPMASS=406.296 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C15:0 (delta mass:224.2143) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C24H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(27)25-22(24(28)29)19-20-15-17-21(26)18-16-20/h15-18,22,26H,2-14,19H2,1H3,(H,25,27)(H,28,29) INCHIAUX=VNHNZHBDEXSAIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341060 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341060 SCANS=2655 57.070457 12754.762695 61.315723 2370.368164 65.704659 2210.393799 67.054642 2712.7771 69.07029 8631.791992 71.085892 8776.951172 74.096809 16066.123047 81.070129 17785.521484 83.085785 6511.47168 85.101456 6032.205078 91.054512 7539.181152 91.887138 4495.986816 95.085701 17839.794922 97.10125 6106.466797 109.101257 7300.676758 111.117027 2606.654297 115.629608 2374.515625 119.049324 29398.060547 123.044075 29414.138672 136.075897 457353.59375 143.908005 2996.330566 147.044373 24573.615234 165.054901 263229.375 168.048859 3437.345459 182.081467 450990.84375 234.176834 2619.398193 360.292572 6226.630371 376.602753 3255.765869 406.296478 4275.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016341061 PEPMASS=407.229 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C14:4 (delta mass:202.132) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC=CC=CC=CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C25H30N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-17-24(28)27-23(25(29)30)18-20-19-26-22-16-14-13-15-21(20)22/h6-17,19,23,26H,2-5,18H2,1H3,(H,27,28)(H,29,30) INCHIAUX=GFGVJNOMWVBYJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341061 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341061 SCANS=2656 70.065392 157.0 86.098076 90.0 96.044701 124.0 98.060097 318.0 116.072411 109.0 126.056587 325.0 130.068054 79.0 138.05513 89.0 144.080688 115.0 146.060715 395.0 147.110489 81.0 159.093109 140.0 166.087448 167.0 167.118927 330.0 182.080032 83.0 188.071289 1123.0 189.074127 213.0 195.115616 303.0 196.113495 99.0 205.09491 145.0 213.124512 1388.0 214.125717 241.0 247.124191 96.0 248.095596 175.0 261.122406 84.0 281.113525 82.0 310.17511 487.0 311.178497 129.0 325.140381 472.0 373.136597 164.0 407.227661 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341062 PEPMASS=407.327 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C18:3 (delta mass:260.2141) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C24H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h12-16,20,22H,2-11,17-19,21,25H2,1H3,(H,26,27)(H,28,29) INCHIAUX=JLWLUUAXYCPICR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341062 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341062 SCANS=2657 55.054737 17762.535156 56.049919 23725.339844 57.070568 6815.55127 61.420658 4286.207031 62.29427 3697.166992 67.054581 76510.125 69.070297 26639.472656 70.065559 5312.020508 71.086075 4540.939941 72.407661 4116.788086 74.024269 4325.910645 79.054443 60475.875 81.070068 72455.75 82.064857 5233.231445 83.085747 11614.189453 84.080894 3199208.25 84.59903 5245.124512 85.064896 15305.208984 85.084084 7399.967773 86.096458 11019.572266 91.054169 23104.003906 93.06987 96533.59375 95.04908 5929.38916 95.085564 66465.570312 97.101501 4845.129395 101.107353 55163.054688 101.151878 3896.966309 102.091408 17666.068359 105.070023 29484.800781 107.08548 62400.253906 109.101349 37466.265625 111.080353 4637.994141 111.091713 17419.625 112.075775 38771.085938 113.059586 4832.439941 117.069969 13955.658203 119.085556 28469.816406 119.09269 4273.875 121.028053 15798.143555 121.101181 61743.8125 123.108414 4122.809082 123.116898 11355.598633 125.800194 4217.788086 128.070602 68770.703125 129.102234 1837315.75 130.086273 1353245.375 131.085464 13222.233398 133.101089 20930.171875 135.116898 30480.798828 137.132919 4683.727539 145.100769 20779.529297 147.112778 734784.0 148.003815 8278.032227 149.132553 17554.664062 151.111969 6129.206055 159.116791 12954.285156 161.132919 10580.379883 173.132141 8866.448242 175.1483 4501.29834 177.16478 6859.491699 187.148514 5701.903809 201.163986 4320.6875 225.246735 4489.760254 243.210571 8816.244141 261.221222 15408.46582 275.378876 4583.873047 298.79129 4146.28418 344.295502 16478.574219 351.047455 4321.151367 371.305786 41703.214844 389.31778 19160.128906 390.295105 21432.730469 407.326843 1162923.875 408.330017 15099.576172 END IONS BEGIN IONS TITLE=CCMSLIB00016341063 PEPMASS=407.375 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermine-C14:3 (delta mass:204.1518) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC=CC=CC(=O)NCCCNCCCCNCCCN INCHI=InChI=1S/C24H46N4O/c1-2-3-4-5-6-7-8-9-10-11-12-17-24(29)28-23-16-22-27-20-14-13-19-26-21-15-18-25/h8-12,17,26-27H,2-7,13-16,18-23,25H2,1H3,(H,28,29) INCHIAUX=MVOHZNQZIOGQPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341063 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341063 SCANS=2658 51.424053 1333.407715 52.770119 1416.525024 53.929424 1378.692139 58.06599 6272.020996 58.559925 1410.006592 61.995255 1746.947144 63.464973 1378.200562 66.946281 13507.813477 69.782219 1535.939575 71.250259 1400.916016 72.081528 2874.157715 74.805649 1361.004761 84.081345 7149.635254 105.522491 1393.913818 107.01944 1303.417847 112.112518 120041.773438 122.278641 1454.077759 122.848152 1369.315308 129.138916 263601.46875 158.234604 1342.741211 165.055481 1398.302856 177.026947 1563.154541 178.496078 1559.626099 185.081543 1455.387085 203.064026 3089.005371 203.326523 1471.793457 209.824615 1570.777588 216.923325 1604.565063 241.636856 1606.150391 262.216675 154039.578125 299.244202 1419.916016 333.2901 198776.921875 389.363251 1714.17041 405.59967 1710.173828 407.374603 24727.337891 END IONS BEGIN IONS TITLE=CCMSLIB00016341064 PEPMASS=408.326 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C20:4 (delta mass:286.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C28H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(30)29-26-25-27-22-19-18-20-23-27/h12-24H,2-11,25-26H2,1H3,(H,29,30) INCHIAUX=FTSYMQXDJDIIPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341064 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341064 SCANS=2659 78.250008 1259.193115 79.054398 45891.816406 81.070038 64236.511719 83.04937 2073.226807 83.085564 13878.425781 85.06469 2939.474609 85.101334 5987.784668 91.054314 38470.640625 91.370758 1325.888062 91.925011 1550.957031 93.069923 75773.625 95.085541 67128.507812 95.091545 2637.798096 97.064651 2176.05835 97.101219 10064.994141 97.685402 1301.278076 99.080376 1278.079956 103.054314 7486.912109 105.069923 733993.4375 107.085503 49442.039062 109.064636 2186.830322 109.101135 32308.384766 117.070084 13619.332031 119.085587 57133.3125 120.080757 28535.095703 121.101173 67888.742188 121.982101 1166.108276 122.096428 382233.1875 123.080017 2122.185791 123.116989 15328.380859 129.069855 8902.90625 130.064941 2937.508301 131.085358 28036.990234 133.101135 61526.199219 135.080673 12782.75293 135.11673 29439.558594 137.096634 2962.758789 137.132477 5469.14502 143.085617 12626.635742 145.101242 18749.972656 147.080429 6260.518555 147.116776 37054.539062 148.075684 33674.003906 149.096161 14314.955078 149.132507 16008.494141 151.148666 1304.188477 157.101196 17453.638672 159.116791 10947.24707 161.0961 8074.475586 161.132523 23154.8125 163.112 9891.28125 163.148254 13861.713867 171.116989 25864.677734 173.13266 7747.970215 175.111679 12315.503906 175.147858 20436.296875 176.107712 5996.245117 177.127213 1539.058228 177.163803 13707.083008 185.132431 18056.816406 187.147888 5044.292969 189.127625 12300.384766 189.163574 18349.050781 190.122589 34741.390625 191.141373 1802.791992 191.178146 9740.941406 199.147995 8568.683594 201.163422 1584.809204 203.143387 5495.404785 203.179352 47085.546875 204.138367 30637.128906 205.159302 2101.21167 205.19519 5149.054199 213.164749 4864.277344 218.154419 11089.802734 222.538208 1415.328003 230.154099 5715.084473 232.169632 5223.549316 241.193863 1773.576538 243.211609 7489.786621 244.16954 6675.658203 245.188232 1440.044189 245.225998 43607.269531 246.184723 2785.89502 256.170624 1863.390991 258.185944 9563.628906 259.206757 2762.039795 259.242615 10175.175781 264.27121 1413.212646 269.226105 33547.183594 270.185028 5481.762695 272.200409 5377.217773 274.214539 1768.923828 284.201111 2191.778564 287.236542 42040.550781 288.231079 2536.553955 312.2323 1590.883057 314.246887 1468.123169 328.261871 1465.33606 408.325897 65140.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016341065 PEPMASS=408.395 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C18:2 (delta mass:262.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C25H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h14-16,20,27H,2-13,17-19,21-24,26H2,1H3,(H,28,29) INCHIAUX=HGGAJSDDCILMLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341065 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341065 SCANS=2660 53.03886 14425.96875 55.018089 32876.941406 55.05455 466294.03125 56.049721 28878.460938 57.070114 79546.898438 58.065384 1267412.75 65.038666 30764.425781 67.054329 1083432.75 69.069946 461996.25 69.073967 7665.166016 70.065163 291294.5 70.867149 24189.226562 71.049294 7729.291992 71.085526 28551.933594 72.08078 4660595.5 75.091789 80253.070312 79.049644 9798.563477 79.054214 261547.65625 81.069839 1097485.625 82.064896 12044.332031 83.049118 34915.960938 83.085419 218389.4375 84.044533 13648.894531 84.080727 2687902.25 85.064751 16342.198242 85.10096 8710.633789 86.096466 16023.854492 89.107185 15285.541016 91.054199 145288.59375 93.069801 263828.46875 95.049225 10946.825195 95.085457 888745.5 97.064735 56701.59375 97.101166 104272.617188 98.059967 183045.671875 98.096375 48243.878906 99.080482 11077.245117 100.075386 9462.222656 101.107483 10396.912109 105.069771 103600.0625 107.085449 142812.03125 109.064461 7514.842285 109.101128 317685.75 110.071815 6844.573242 110.096397 15957.094727 111.080147 31977.384766 111.116951 10807.776367 112.075836 30717.048828 112.111977 2960527.75 113.096138 8461.624023 114.127838 7826.356934 119.085732 85313.132812 121.101021 146086.765625 123.080597 10869.801758 123.116669 151498.234375 125.095978 8762.625977 126.090744 13424.65918 128.106934 10732.304688 128.143372 6408.802734 129.138489 317852.625 130.122833 33989.460938 131.085434 8086.928223 133.101135 94172.15625 135.116714 74548.710938 137.095917 14914.72168 137.132034 57054.171875 140.106949 38039.90625 146.165405 37036.632812 147.116898 68212.015625 149.132172 39015.335938 151.111816 8491.498047 151.148178 27684.728516 154.122452 25647.847656 154.919983 7315.067383 156.175369 7942.371094 159.11705 5723.996582 161.132156 45434.601562 163.147781 40669.605469 165.163239 8570.467773 166.121674 7514.48291 168.137741 14841.280273 173.132629 7832.89209 175.148209 40245.796875 177.163422 10762.263672 182.153427 9420.966797 196.170181 11058.0 210.185776 8232.203125 222.185074 12029.040039 224.200027 9314.397461 245.22644 26242.144531 263.237915 50758.882812 275.238342 7185.362793 292.26297 35871.515625 292.296143 5854.282715 319.310852 44784.515625 320.294495 2724275.0 334.31012 1314554.25 337.320953 233980.125 342.992065 7206.524414 348.179688 15616.117188 351.336609 81374.398438 355.262909 9785.321289 363.337738 15488.636719 390.382019 34148.851562 391.368011 2170550.0 408.394318 10065815.0 420.226318 7232.32373 END IONS BEGIN IONS TITLE=CCMSLIB00016341066 PEPMASS=409.306 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C18:2 (delta mass:262.2301) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C23H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h14-17,20H,2-13,18-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29) INCHIAUX=BTBUAOLEQZGZMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341066 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341066 SCANS=2661 52.856083 1893.710205 55.018276 1900.011841 55.05484 36726.699219 56.050098 12560.693359 57.034077 8700.131836 57.07045 71314.414062 59.049793 3776.110352 60.081318 35454.871094 66.348907 1700.246094 66.733902 1812.563232 67.054703 135376.515625 68.058022 8689.135742 69.034164 2708.143311 69.070312 110075.898438 70.06559 2602.26709 71.049599 14125.104492 71.085945 43699.089844 73.065231 2996.568359 76.021706 2807.753906 79.054596 49961.609375 81.033768 2328.699463 81.070198 221980.609375 82.073502 14276.848633 83.049728 13066.665039 83.060654 309266.46875 83.085838 88429.898438 84.044662 544237.8125 84.064003 11953.852539 84.089012 2189.660645 85.028709 26471.201172 85.047928 19799.375 85.065079 16248.90332 85.101509 35387.15625 86.060387 3644.947021 87.044243 5043.598633 89.059937 177899.765625 91.054329 50372.464844 93.070099 84449.710938 94.07309 2386.404053 95.049484 4644.524414 95.085709 229673.84375 95.708267 2178.262939 96.088867 11702.397461 97.064964 25801.117188 97.101387 83956.890625 98.067871 2575.102295 99.044312 11504.819336 99.080482 24660.347656 101.060448 6221.750488 101.071136 220890.265625 102.055153 130835.5 102.074165 4287.147461 103.058632 2153.012939 105.033905 3309.472656 105.07016 37565.222656 107.070442 14021.288086 107.085747 68970.375 108.089279 2453.790283 109.064888 10743.652344 109.101379 154851.546875 110.104576 12157.084961 111.080956 18079.519531 111.117058 61501.011719 113.059235 2508.966064 113.096428 15525.416992 117.069977 4831.371582 119.085701 78540.554688 121.064575 3733.871338 121.101349 80450.601562 122.027405 17711.267578 122.104599 4675.699219 123.080513 22671.298828 123.117004 75631.945312 124.120895 5219.225098 125.059792 3269.820068 125.096359 19163.121094 125.132843 25847.320312 126.022659 3507.073242 127.075096 2677.920654 127.112038 21919.916016 129.06604 979788.6875 130.05011 1943422.0 130.069992 58168.910156 131.053665 89141.273438 131.085617 11905.160156 133.086044 77597.804688 133.101364 80964.898438 134.104355 3341.289307 135.080719 3615.746582 135.117111 44873.925781 136.120407 2445.651123 137.096191 15591.25293 137.132523 32699.3125 138.135956 3100.591064 139.112427 4975.139648 141.127625 14133.40625 143.085983 2483.200195 144.102097 9854.780273 145.1017 11314.097656 147.076645 877391.5 147.116714 43072.707031 148.061218 2510.625244 148.080276 41538.707031 148.120895 3543.175049 149.060349 9466.657227 149.097092 3227.564697 149.132675 36719.070312 151.075592 3304.048584 151.097046 13199.268555 151.111984 9720.256836 151.148666 18281.427734 153.0914 3185.19043 155.106628 3257.224609 155.143051 12967.763672 157.101517 10981.462891 159.117325 5506.416504 161.096436 3920.415527 161.132629 58840.578125 163.075546 13303.158203 163.111725 4415.707031 163.148376 64316.917969 164.038116 4907.941895 165.090317 3415.145752 165.127365 10322.021484 165.164169 11266.210938 167.14357 3307.049316 173.13295 9172.108398 175.148468 30049.263672 177.112762 33253.050781 177.164444 5555.000488 179.106567 2452.759766 179.17926 18674.097656 181.123077 2660.816895 181.159531 3419.970215 183.101562 3995.293457 183.117172 3733.257324 185.132339 3713.609863 187.148941 3271.005859 189.128632 3408.683105 189.164062 78758.492188 189.180298 4179.990723 190.165817 2985.715576 195.122986 156018.125 197.190231 11787.166016 199.169113 5320.531738 203.181076 3935.170898 207.175049 4610.109375 215.143677 2477.331299 215.179443 2702.226562 216.560287 2164.920898 217.196487 3778.121338 219.137268 2413.430908 245.226837 89844.171875 246.230759 18121.888672 257.04538 3627.495117 257.667816 2530.817383 261.108673 2451.61377 263.237061 176629.28125 264.240692 38874.703125 270.005219 2544.587158 270.380676 2364.40332 280.263947 34653.777344 281.266144 8407.515625 318.280396 2418.771973 328.263763 3029.804688 329.248779 12413.009766 346.274994 15782.381836 364.283569 15889.240234 365.288666 4103.610352 374.272095 5225.220215 375.311859 56629.734375 391.298645 20836.398438 392.278198 31815.353516 393.283783 9919.147461 393.325562 4450.693848 409.256927 46489.488281 409.307617 45888.484375 409.354309 2461.892334 410.291656 189187.109375 426.442108 2432.595459 END IONS BEGIN IONS TITLE=CCMSLIB00016341067 PEPMASS=409.307 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C18:2 (delta mass:262.2303) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C23H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h14-17,20H,2-13,18-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29) INCHIAUX=BTBUAOLEQZGZMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341067 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341067 SCANS=2662 79.0541 76.0 84.04528 324.0 95.085617 102.0 101.069923 88.0 129.064957 557.0 130.049622 2421.0 131.052048 121.0 147.076355 763.0 163.149567 76.0 245.225052 76.0 408.330261 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341068 PEPMASS=409.342 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C18:2 (delta mass:262.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C24H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h14-16,20,22H,2-13,17-19,21,25H2,1H3,(H,26,27)(H,28,29) INCHIAUX=MZWBXGRHRYHWPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341068 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341068 SCANS=2663 53.002556 8537.599609 53.038921 11476.126953 55.018093 7772.157715 55.054558 207607.21875 56.049763 274807.125 57.033836 48832.324219 57.070156 55225.957031 61.625027 4369.378906 65.038658 40940.058594 67.054344 955397.25 69.069954 272761.53125 70.06514 62772.132812 70.400169 20558.933594 71.049278 18593.173828 71.085602 26166.605469 72.080956 8033.482422 74.023766 24298.296875 79.054214 228697.96875 81.069908 768129.75 82.065094 23250.533203 83.048882 20885.695312 83.085609 104564.914062 84.08075 14009484.0 85.064667 96796.609375 85.101166 11733.879883 85.628464 5419.11377 86.096725 17919.871094 91.05423 133809.734375 93.069878 197770.921875 94.065132 9899.53418 95.049095 32116.662109 95.085464 513183.40625 97.064651 27334.640625 97.101227 82299.320312 100.076012 6271.638672 101.107262 148077.40625 101.113487 7732.483887 101.411346 5077.732422 102.091408 74186.335938 105.069908 97493.09375 107.085518 97025.773438 109.101151 175742.796875 111.081032 5480.277832 111.09156 49924.316406 111.116882 19868.453125 112.075508 112596.195312 112.999733 350024.34375 113.059517 5929.390137 119.085678 82123.757812 121.100937 79318.804688 123.116714 63362.492188 128.070847 24518.398438 129.102188 3755832.5 130.086258 3276484.5 131.085159 8447.667969 133.101273 65687.1875 135.080124 7486.182129 135.116486 55783.941406 137.132248 7156.915039 147.112717 1240588.75 149.132401 11324.175781 158.395676 5397.460938 161.132294 33379.09375 169.025955 252304.609375 169.040543 8988.904297 175.147736 9247.990234 233.150558 8832.456055 263.237244 20920.134766 346.310333 83775.140625 373.32135 93394.460938 391.332001 216628.828125 392.316254 82606.203125 409.342255 6568304.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341069 PEPMASS=409.342 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C18:2 (delta mass:262.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C24H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h14-16,20,22H,2-13,17-19,21,25H2,1H3,(H,26,27)(H,28,29) INCHIAUX=MZWBXGRHRYHWPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341069 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341069 SCANS=2664 54.60556 2174.132324 55.018505 2464.415771 55.054672 19291.5 56.049938 55795.082031 56.052654 2496.741699 57.068069 2646.604492 57.070362 27866.501953 58.073799 2168.023193 58.777893 2510.11792 59.049683 2430.798096 59.079544 2625.376953 60.436871 2246.47583 61.011066 3580.924072 61.066181 2419.812744 63.267117 1988.489746 67.054596 92511.367188 67.407135 2858.237793 68.05806 2512.162109 69.070259 53368.929688 70.06543 11801.316406 71.049431 4363.95752 71.085884 16665.757812 73.065063 3717.819824 79.054405 35841.855469 81.070045 126924.289062 83.049065 3647.098877 83.085701 29931.226562 84.080902 3790016.25 85.028488 6213.90625 85.064957 15577.078125 85.078781 4585.062012 85.084152 82889.226562 85.101273 11932.623047 86.096519 11023.601562 89.059853 11216.194336 91.054253 15136.803711 93.069824 40713.738281 95.049072 5829.975586 95.085495 96466.53125 97.064507 3550.450684 97.10112 15404.342773 99.080025 4535.588867 101.107315 71832.273438 102.055168 10481.551758 102.091156 15662.450195 104.052849 99700.578125 105.069969 17428.763672 107.085411 31034.076172 107.570702 3286.623779 109.101433 55286.769531 111.080368 3904.033936 111.091644 17573.130859 112.075775 40254.515625 113.096054 4061.601807 115.855843 2893.971924 119.085632 16218.630859 121.101151 42117.117188 123.116959 31380.191406 125.09597 16646.457031 126.240753 2739.227295 128.070816 19187.654297 129.102219 1900258.0 130.086273 1317382.375 130.105988 52929.464844 131.090164 33315.640625 132.873657 2652.688477 133.031708 76755.476562 133.086136 5902.89209 133.100937 28083.455078 133.674545 2470.706055 135.116806 25036.830078 137.096741 3514.408691 137.132812 11178.807617 144.056625 3028.621582 145.10083 6306.899414 147.112808 741668.4375 148.116791 13014.899414 149.132553 20136.130859 150.058411 212862.46875 151.147888 5112.974121 159.116852 10423.882812 161.133148 17932.175781 163.147903 18925.472656 165.164307 3842.249268 167.141846 2621.341797 171.496811 2455.19165 173.132706 6171.170898 175.147858 11150.196289 177.164047 10327.526367 187.1483 3154.532959 189.163162 5221.059082 189.581238 2667.662842 201.357224 3380.49292 207.174728 20078.238281 215.127655 5539.006348 243.210144 12184.523438 245.226288 4440.185059 261.221222 18351.3125 263.235992 4283.109375 267.172729 4297.888672 289.176697 18892.875 305.291687 2708.821533 308.339905 2922.00415 309.150726 4562.020508 316.262512 15105.469727 341.206329 14370.523438 346.310516 112574.703125 347.311798 10657.303711 349.198517 26679.123047 349.23526 3982.919922 362.270691 25746.238281 363.338318 4659.069336 373.281799 3418.283447 373.32251 42115.199219 374.321899 3597.502686 391.334045 53432.476562 392.315186 34470.113281 409.220367 35597.238281 409.265137 260446.671875 409.342651 1650395.125 409.713806 6306.813965 409.768585 134634.828125 410.268585 32898.089844 410.346008 188743.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016341070 PEPMASS=409.344 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C18:2 (delta mass:262.2313) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C24H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h14-16,20,22H,2-13,17-19,21,25H2,1H3,(H,26,27)(H,28,29) INCHIAUX=MZWBXGRHRYHWPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341070 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341070 SCANS=2665 71.086205 1538.292603 72.191757 1499.648315 74.728058 1133.418335 79.054634 6634.699707 80.948036 2248.175781 81.070244 21008.484375 83.085846 4793.245605 84.081093 229229.28125 85.06517 3201.157471 91.054413 5885.222168 91.059738 1390.830566 93.070023 8133.782715 95.049484 2247.688232 95.085709 16778.744141 96.923607 1384.505005 97.06498 2714.045166 98.984848 1561.728394 99.044159 1602.288696 99.462906 1436.817993 101.107689 4603.375977 105.070038 7412.350586 107.085854 9016.472656 109.065262 2206.820801 109.101463 9861.148438 111.091789 1522.612305 112.07592 2326.872314 114.503143 1478.112549 119.085762 5464.38623 121.101135 4536.180176 123.117256 3696.141357 129.102463 98359.125 130.086517 74448.914062 131.086197 2315.711426 133.101593 6255.297363 135.117218 3940.712646 137.05925 2275.054443 143.086365 2343.079346 145.101334 4595.498535 147.113098 33311.40625 149.096558 5916.12207 156.914917 1398.457397 157.102386 1803.07019 159.117538 5650.780762 161.132782 3429.362549 163.148346 2723.173096 173.132721 2938.919922 175.112015 2749.574707 175.148438 3800.704834 182.41893 1415.646484 183.116623 2084.199707 185.096756 1599.791748 185.133377 1617.622925 187.112091 1821.334473 187.147324 2428.366699 189.127823 3351.621826 189.164383 2504.618652 201.163971 4002.236084 203.180176 2652.949951 215.179642 3036.216064 221.455139 1409.342163 255.211029 1807.725464 277.029633 1456.803711 292.63205 1723.15918 346.310425 2103.839111 391.334259 5636.14502 392.319794 2889.334473 409.344421 127486.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016341071 PEPMASS=409.379 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylcadaverine-C18:1 (delta mass:264.2455) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NCCCCCNC(C)=O INCHI=InChI=1S/C25H48N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-25(29)27-23-20-17-19-22-26-24(2)28/h18,21H,3-17,19-20,22-23H2,1-2H3,(H,26,28)(H,27,29) INCHIAUX=QGAKYXJFZNXQHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341071 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341071 SCANS=2666 54.309265 743.931152 55.054726 15925.22168 57.033993 2055.169678 57.070347 15230.650391 60.044842 9712.057617 66.105919 925.419067 67.054565 16105.724609 67.621445 921.08313 69.070206 45901.71875 70.065453 80323.84375 70.073578 1964.367798 71.049515 1851.839233 71.068832 2132.316162 71.085854 13415.15918 72.044685 46074.613281 72.081078 306908.46875 73.048027 1046.453369 74.096619 878.000244 74.765625 891.386963 75.044289 1611.368042 75.233307 931.735291 75.389206 994.343994 79.054451 4607.405273 79.672264 908.778809 81.070061 38280.785156 82.073433 1128.083374 83.049232 1140.588135 83.085693 19324.736328 84.08107 1222.950806 85.064987 1834.238037 85.101303 5227.354004 86.09655 533629.8125 87.044098 972.831909 87.099899 28522.523438 87.102501 1747.258789 89.059769 7228.802734 90.103073 978.685425 91.054153 2218.234619 93.069946 20383.296875 93.311195 876.36145 94.073303 1898.897583 95.049141 1148.511719 95.085587 36098.421875 95.088409 1842.618774 95.314346 1223.377808 96.088959 1520.532104 97.064812 1473.445312 97.101303 15148.709961 99.044243 1170.761719 99.080559 4193.888672 100.075928 1456.355835 102.091515 12187.241211 103.123177 8800.78418 105.070198 12293.939453 107.085709 18301.03125 108.089035 1655.697388 109.064941 2040.709229 109.101433 40453.769531 110.10466 1428.026001 111.044296 1388.132812 111.08065 2209.718262 111.117073 5962.875977 113.0 13556.703125 113.096237 3893.527832 114.091652 4335.521973 119.085854 13410.875977 120.081657 1151.534912 121.101624 22435.158203 122.10498 1165.947998 123.080818 3833.804932 123.117126 9949.606445 124.120216 1368.249634 125.096619 3983.258301 125.132652 1918.334595 126.091736 1272.502197 127.03965 1009.004089 127.112244 1287.633301 127.123413 1526.280273 128.107361 405557.03125 129.103928 956.204102 129.105576 1283.511719 129.110703 32455.769531 130.086411 1678.118652 131.086014 4840.027344 132.102234 1761.399414 133.065338 1725.73938 133.086502 2128.376953 133.1017 10253.899414 135.080872 2035.342896 135.117264 21621.314453 136.076538 1037.868774 136.120789 5118.189941 137.059998 1036.874756 137.132828 5527.936035 138.54483 973.391479 139.112228 2083.403076 145.101669 8648.317383 145.133926 859228.5 146.118195 1025.549805 146.131134 5310.302734 146.137115 63941.929688 147.080856 1192.005737 147.117203 13688.578125 148.120438 4117.530273 149.06044 978.206055 149.096115 4009.574707 149.132401 10318.889648 151.075592 58367.269531 151.111862 1930.624146 151.148285 1772.844482 152.078918 9289.446289 153.127731 1609.588745 157.101212 3649.172363 157.234161 997.392334 159.116867 8205.477539 160.120209 1768.34729 161.132812 10066.805664 162.135574 1655.472656 163.075378 1249.030151 163.11171 1429.286865 163.148209 6072.261719 163.730667 1032.704102 165.091263 4970.419922 165.127029 1120.490112 166.911514 916.684143 169.02623 8145.895996 169.152725 843.979553 173.096573 1569.476685 173.133331 6700.541504 175.075272 1317.584351 175.148239 6595.308594 177.054504 1307.981079 177.091507 1253.330933 177.127747 995.616455 177.164062 3925.398438 179.106644 1273.624512 183.118301 847.567627 185.132782 1184.747314 187.148438 3752.533936 189.091339 5764.038574 189.127914 1469.880371 189.164154 8824.214844 190.167923 1651.51355 191.107162 23242.841797 191.143448 2005.838623 191.17981 5531.884766 192.110703 5775.059082 195.123962 1468.399048 201.164337 1991.662964 203.107422 1519.837891 203.180023 10959.466797 205.122574 5353.129395 205.159622 1300.621216 213.16423 1136.338989 215.179306 1123.614746 217.122375 2226.445312 217.195084 4189.00293 219.138382 1527.68457 227.143082 1360.756958 231.06546 7192.624023 231.138199 1138.178955 231.175598 984.457153 259.787292 889.735229 265.252502 1430.216553 267.174744 4265.440918 275.284119 1095.191528 280.26355 4798.121582 282.279114 33582.441406 287.127899 6141.513184 294.279602 1223.95874 296.294556 9010.161133 297.29776 1079.159546 308.258057 1821.564087 310.274475 20391.734375 324.289856 1888.467163 333.279358 1147.715454 350.341766 42366.394531 351.345978 9193.969727 356.017242 1058.505981 361.274139 1338.308105 361.309204 893.849121 367.368286 30832.589844 368.371674 9110.745117 377.265106 1028.713867 391.367035 1409.494995 392.314087 935.314941 393.349579 4203.307617 409.255798 1651.151367 409.30957 6248.792969 409.379089 219123.96875 410.269897 1193.041626 410.310822 1266.714966 410.382385 67041.125 411.30603 1246.830444 411.36261 1190.989746 411.386658 5186.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016341072 PEPMASS=409.39 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermine-C14:2 (delta mass:206.167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC=CC(=O)NCCCNCCCCNCCCN INCHI=InChI=1S/C24H48N4O/c1-2-3-4-5-6-7-8-9-10-11-12-17-24(29)28-23-16-22-27-20-14-13-19-26-21-15-18-25/h10-12,17,26-27H,2-9,13-16,18-23,25H2,1H3,(H,28,29) INCHIAUX=ABUIKWBVLSNGFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341072 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341072 SCANS=2667 53.355751 1459.104248 53.691925 1308.615234 53.913609 1659.210205 57.255684 1369.613892 58.065891 6460.14502 67.673256 6835.567871 67.675217 2745.292236 72.081413 8533.633789 72.243332 1319.035034 73.041664 1567.532715 80.948479 1784.347534 84.081284 8104.340332 96.890724 1537.205444 112.112442 136477.015625 112.219902 1546.055908 115.123528 2571.583496 129.138809 327777.1875 144.142776 1493.598389 151.736359 1770.043091 157.188629 1508.666626 166.939621 1960.894531 185.02356 1642.764893 200.216095 1430.98645 220.714966 1447.12793 236.201035 1684.538208 261.261292 1629.269409 263.248352 2136.365723 264.232056 180510.125 278.247192 2119.37085 279.038269 1499.106079 289.796173 1599.463867 323.813324 1811.311401 335.305389 287277.15625 343.851868 1558.713135 391.378357 2250.572754 409.390015 43904.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016341073 PEPMASS=410.272 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C18:3 (delta mass:260.214) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C23H39NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)24-21(23(26)27)19-20-28-2/h13-18,21H,3-12,19-20H2,1-2H3,(H,24,25)(H,26,27) INCHIAUX=MRYUXLUHMQSNDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341073 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341073 SCANS=2668 53.490246 1120.541504 54.117565 1187.447876 55.054695 2578.551514 56.049946 21887.039062 57.070454 2076.160156 57.870914 1189.659546 60.210155 1455.808838 61.011127 5841.56543 61.274578 1130.950073 67.054512 6899.760742 69.070168 3680.219727 71.085831 1913.040039 72.081055 3987.585938 72.951187 1171.310669 79.054359 5463.847168 81.070053 13462.658203 83.085571 3725.659912 85.064728 1610.306641 86.096451 4992.641602 87.026405 1277.077393 89.229851 1341.302979 90.055458 1946.618164 91.054367 3361.644287 93.069839 10442.202148 95.085594 11690.700195 97.064972 1378.785034 99.080406 1586.116821 102.054962 6089.92627 102.855759 1555.107056 104.052849 88888.515625 105.036842 6078.874512 105.069954 14181.602539 106.067802 1444.891968 107.08567 9159.924805 109.101349 6741.825684 117.069862 1992.768677 119.085388 4487.931641 120.080719 3066.847656 121.064667 1388.993286 121.101135 7860.726074 122.063118 1633.764771 122.096336 1499.398438 123.116776 3706.367676 126.021835 3965.2854 131.085403 4161.313477 133.031738 56981.960938 133.100967 5407.46582 135.116547 7992.288574 145.101013 3818.419189 147.11673 3122.765137 149.132492 5873.449219 150.058319 173708.4375 151.147827 2152.686035 157.100861 1624.570923 159.117065 5919.67627 161.132446 4981.228027 163.148346 4414.393555 173.132492 4306.558105 175.148041 2119.650635 177.163086 2091.07373 187.148453 2261.473633 189.163788 1272.996582 224.14386 2286.946777 243.210022 7260.568848 261.221771 13302.255859 294.281952 1944.494019 299.239655 2056.054199 316.264557 8321.407227 344.292847 3394.774658 346.308807 11321.966797 354.244629 2362.724609 362.268982 24854.248047 364.265778 2000.335571 364.358093 2502.673828 369.580933 1555.747803 410.237274 15819.931641 410.300354 59166.605469 411.250641 43505.046875 411.302338 1558.47937 END IONS BEGIN IONS TITLE=CCMSLIB00016341074 PEPMASS=410.362 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C19:1 (delta mass:278.2606) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C25H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)26-23(25(28)29)21-22(2)3/h19-20,22-23H,4-18,21H2,1-3H3,(H,26,27)(H,28,29) INCHIAUX=HKGWNJRNMXTGGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341074 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341074 SCANS=2669 55.054531 35488.957031 57.033791 4363.219727 57.070198 20550.804688 57.333118 3437.159912 62.883598 3472.392822 63.224564 2839.069092 64.409798 3094.958008 67.054329 43321.59375 69.01973 5876.725098 69.070007 60625.191406 71.049225 8489.774414 71.085464 15387.779297 75.518639 2731.050049 79.054352 11318.651367 81.069931 62734.535156 82.073235 6907.883301 83.085533 51653.011719 85.064888 7185.095215 85.101379 3074.053467 86.060173 24483.257812 86.096458 1320516.5 91.054253 4284.300781 91.729935 3633.614502 93.069962 19717.873047 95.085632 66746.6875 96.089035 10567.683594 97.064865 5328.57959 97.101372 31002.394531 98.104698 4803.920898 107.085724 14386.944336 107.68058 3365.054199 108.089188 5283.120605 109.101173 40456.789062 111.116707 10280.421875 115.075432 3454.84668 121.101204 22911.886719 123.116974 11920.674805 132.101898 916009.5625 135.116562 19318.091797 136.119995 6935.200195 137.132614 5671.866211 149.132431 10423.259766 151.148254 7794.679199 161.132492 3051.889893 163.148026 5025.604004 168.851227 3027.584473 177.164062 7667.528809 261.258911 4909.239258 279.268066 11508.365234 360.299164 7821.703125 364.35733 14111.467773 392.359711 25178.550781 410.36142 19270.349609 426.200592 3638.464355 END IONS BEGIN IONS TITLE=CCMSLIB00016341075 PEPMASS=410.363 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Alanine/Sarcosine-C22:1 (delta mass:320.3081) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCC=CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C25H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26-23(2)25(28)29/h21-23H,3-20H2,1-2H3,(H,26,27)(H,28,29)/t23-/m0/s1 INCHIAUX=IINDUQNYHIYVSE-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341075 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341075 SCANS=2670 74.253983 0.0 74.254593 0.0 74.255196 0.0 77.863625 0.0 77.864281 0.0 77.864929 0.0 77.867538 1020.61084 77.87014 0.0 77.870789 0.0 77.871445 0.0 79.050766 0.0 79.05143 0.0 79.052101 0.0 79.055435 2005.512695 79.058754 0.0 79.059425 0.0 79.060089 0.0 81.065842 0.0 81.066536 0.0 81.06723 0.0 81.067924 0.0 81.071381 16403.445312 81.075401 0.0 81.076096 0.0 81.076782 0.0 83.080513 0.0 83.08123 0.0 83.081947 0.0 83.082672 0.0 83.086258 15458.234375 83.091377 0.0 83.092102 0.0 83.092819 0.0 83.093536 0.0 85.060455 0.0 85.061203 0.0 85.061951 0.0 85.065666 2560.517334 85.070137 0.0 85.070877 0.0 85.071625 0.0 85.072365 0.0 85.073112 0.0 85.073853 0.0 85.077576 2320.577881 85.081299 0.0 85.082047 0.0 85.082787 0.0 85.097679 0.0 85.098419 0.0 85.099167 0.0 85.10289 4874.591797 85.106606 0.0 85.107346 0.0 85.108093 0.0 87.08802 0.0 87.088791 0.0 87.089561 0.0 87.092651 1901.173462 87.096489 0.0 87.09726 0.0 87.09803 0.0 90.042725 0.0 90.043533 0.0 90.04435 0.0 90.047592 4814.39209 90.049881 0.0 90.05069 0.0 90.051498 0.0 90.05555 147894.75 90.062988 0.0 90.063797 0.0 90.064606 0.0 90.065414 0.0 91.053688 0.0 91.054512 0.0 91.055336 0.0 91.059456 4397.335449 91.063568 0.0 91.064392 0.0 91.065216 0.0 93.06517 0.0 93.066025 0.0 93.066872 0.0 93.071136 4393.462402 93.074333 0.0 93.075188 0.0 93.076035 0.0 95.079659 0.0 95.080536 0.0 95.081413 0.0 95.085815 23157.388672 95.091988 0.0 95.092873 0.0 95.09375 0.0 97.095131 0.0 97.096039 0.0 97.096947 0.0 97.101479 13297.5 97.107933 0.0 97.108841 0.0 97.109749 0.0 97.110657 0.0 99.076187 0.0 99.077118 0.0 99.078056 0.0 99.081795 1213.120728 99.085503 0.0 99.086441 0.0 99.087379 0.0 105.065109 0.0 105.066132 0.0 105.067154 0.0 105.071236 1279.960571 105.07531 0.0 105.076332 0.0 105.077354 0.0 107.080482 0.0 107.081528 0.0 107.082581 0.0 107.086784 4320.70752 107.090851 0.0 107.091896 0.0 107.092949 0.0 109.09375 0.0 109.094833 0.0 109.095909 0.0 109.101318 15896.645508 109.108971 0.0 109.110054 0.0 109.111137 0.0 109.112213 0.0 111.110092 0.0 111.111198 0.0 111.112312 0.0 111.113419 0.0 111.117867 6800.669922 111.124519 0.0 111.125633 0.0 111.12674 0.0 113.090286 0.0 113.091423 0.0 113.092567 0.0 113.09713 1407.169556 113.101662 0.0 113.102798 0.0 113.103943 0.0 119.078903 0.0 119.080139 0.0 119.081367 0.0 119.087532 1790.711304 119.092453 0.0 119.093689 0.0 119.094917 0.0 121.093452 0.0 121.094719 0.0 121.095985 0.0 121.097244 0.0 121.102303 8815.139648 121.109879 0.0 121.111137 0.0 121.112404 0.0 123.109016 0.0 123.110313 0.0 123.11161 0.0 123.112907 0.0 123.118088 9196.388672 123.125854 0.0 123.127144 0.0 123.128441 0.0 125.08902 0.0 125.090347 0.0 125.091675 0.0 125.096985 1127.914795 125.102295 0.0 125.103622 0.0 125.10495 0.0 125.124863 0.0 125.12619 0.0 125.127518 0.0 125.134155 1829.61377 125.13942 0.0 125.140747 0.0 125.142075 0.0 133.093536 0.0 133.094986 0.0 133.096451 0.0 133.102264 1906.123657 133.109543 0.0 133.110992 0.0 133.112457 0.0 135.108521 0.0 135.110016 0.0 135.111496 0.0 135.118958 7013.411133 135.126389 0.0 135.127884 0.0 135.129364 0.0 137.123917 0.0 137.125443 0.0 137.126968 0.0 137.133057 1639.264526 137.140656 0.0 137.142181 0.0 137.143707 0.0 139.10379 0.0 139.105347 0.0 139.106903 0.0 139.113129 1319.562866 139.11937 0.0 139.120926 0.0 139.122498 0.0 147.10701 0.0 147.108704 0.0 147.110397 0.0 147.117157 2074.527344 147.125687 0.0 147.12738 0.0 147.129074 0.0 149.12291 0.0 149.124634 0.0 149.126358 0.0 149.134995 5230.380371 149.143631 0.0 149.145355 0.0 149.147079 0.0 151.138153 0.0 151.139908 0.0 151.141678 0.0 151.150482 1634.248535 151.157562 0.0 151.159317 0.0 151.161087 0.0 163.101929 0.0 163.103897 0.0 163.105881 0.0 163.113785 1004.826355 163.121689 0.0 163.123657 0.0 163.125641 0.0 163.137497 0.0 163.139465 0.0 163.141449 0.0 163.149353 1473.476685 163.157333 0.0 163.159302 0.0 163.161285 0.0 165.152252 0.0 165.154266 0.0 165.156281 0.0 165.164337 1883.498657 165.174438 0.0 165.176453 0.0 165.178467 0.0 177.151413 0.0 177.153656 0.0 177.155884 0.0 177.164841 1499.391235 177.17601 0.0 177.178253 0.0 177.180496 0.0 179.133789 0.0 179.136063 0.0 179.138336 0.0 179.147446 1341.156738 179.156586 0.0 179.158875 0.0 179.161148 0.0 189.150421 0.0 189.152878 0.0 189.15535 0.0 189.165222 1620.684448 189.177551 0.0 189.180023 0.0 189.182495 0.0 191.16507 0.0 191.167587 0.0 191.17009 0.0 191.180115 1280.413086 191.190247 0.0 191.192764 0.0 191.195267 0.0 205.181717 0.0 205.184509 0.0 205.187302 0.0 205.198456 1456.724854 205.209625 0.0 205.212402 0.0 205.215195 0.0 221.175369 0.0 221.178482 0.0 221.18161 0.0 221.194092 1265.896729 221.206757 0.0 221.209885 0.0 221.212997 0.0 303.276733 0.0 303.281738 0.0 303.286743 0.0 303.306793 1424.765259 303.326904 0.0 303.331909 0.0 303.336914 0.0 321.278931 0.0 321.284393 0.0 321.289856 0.0 321.295319 0.0 321.322632 6421.790527 321.350037 0.0 321.355499 0.0 321.360962 0.0 347.296326 0.0 347.30246 0.0 347.308594 0.0 347.33316 2329.012939 347.363861 0.0 347.369995 0.0 347.376129 0.0 349.275391 0.0 349.281586 0.0 349.287781 0.0 349.312531 1374.060425 349.355896 1257.978638 349.375122 0.0 349.381317 0.0 349.387512 0.0 350.293732 0.0 350.299927 0.0 350.306152 0.0 350.312378 0.0 350.343475 12683.43457 350.392548 0.0 350.398773 0.0 350.404999 0.0 351.308899 0.0 351.315125 0.0 351.321381 0.0 351.3526 2368.144043 351.38385 0.0 351.390076 0.0 351.396332 0.0 359.293427 0.0 359.299866 0.0 359.306335 0.0 359.338623 1817.435669 359.364471 0.0 359.370941 0.0 359.377411 0.0 364.286713 0.0 364.293304 0.0 364.299896 0.0 364.326263 1507.743408 364.352753 0.0 364.359344 0.0 364.365936 0.0 366.133789 0.0 366.140442 0.0 366.147095 0.0 366.173676 1598.874023 366.200256 0.0 366.206909 0.0 366.213562 0.0 375.286316 0.0 375.293213 0.0 375.30011 0.0 375.334595 6322.343262 375.36908 0.0 375.375977 0.0 375.382874 0.0 376.288239 0.0 376.295166 0.0 376.302094 0.0 376.3367 1905.20813 376.357361 0.0 376.364288 0.0 376.371216 0.0 377.28714 0.0 377.294098 0.0 377.301056 0.0 377.307983 0.0 377.342773 18552.083984 377.396271 0.0 377.403229 0.0 377.410187 0.0 391.30954 0.0 391.316895 0.0 391.324219 0.0 391.360931 8035.257324 391.398926 0.0 391.406281 0.0 391.413635 0.0 392.29657 0.0 392.303955 0.0 392.31131 0.0 392.318695 0.0 392.35556 22808.773438 392.411438 0.0 392.418793 0.0 392.426178 0.0 393.305145 0.0 393.312531 0.0 393.319946 0.0 393.356934 8514.857422 393.405426 0.0 393.412842 0.0 393.420227 0.0 395.307068 0.0 395.314514 0.0 395.32196 0.0 395.351807 2058.455811 395.396545 1518.123657 395.422394 0.0 395.42984 0.0 395.437317 0.0 410.259491 0.0 410.267365 0.0 410.275269 0.0 410.283142 0.0 410.314667 11565.989258 410.37384 11352.53125 410.414307 0.0 410.42218 0.0 410.430084 0.0 410.437958 0.0 410.469513 11711.985352 410.523193 0.0 410.531067 0.0 410.538971 0.0 411.099762 0.0 411.107666 0.0 411.11557 0.0 411.123474 0.0 411.163025 11819.370117 411.211273 0.0 411.219177 0.0 411.227081 0.0 411.242889 0.0 411.250824 0.0 411.258728 0.0 411.266632 0.0 411.306183 44267.171875 411.400879 0.0 411.408783 0.0 411.416687 0.0 411.432526 0.0 411.44046 0.0 411.448364 0.0 411.487946 4120.544922 411.527527 0.0 411.535461 0.0 411.543365 0.0 412.12207 0.0 412.130005 0.0 412.137939 0.0 412.169708 2285.891846 412.209381 0.0 412.217316 0.0 412.225281 0.0 412.264954 0.0 412.272888 0.0 412.280853 0.0 412.320557 6527.683594 412.36026 0.0 412.368195 0.0 412.376129 0.0 444.444061 0.0 444.452942 0.0 444.461853 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341076 PEPMASS=410.41 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermidine-C18:1 (delta mass:264.2451) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN INCHI=InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) INCHIAUX=CIARKYDFUNDVHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341076 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341076 SCANS=2671 51.121433 4363.563477 53.002491 24404.636719 53.038857 27731.908203 55.018082 22632.693359 55.054546 832510.4375 56.049713 27237.597656 57.033848 9461.135742 57.070168 258554.625 58.065392 1435150.5 59.049202 6209.610352 60.081062 4540.45166 67.054329 468766.59375 67.453178 4498.695801 68.049301 4398.941895 69.033607 5665.066895 69.069954 957056.625 69.467361 4614.340332 70.065201 411670.78125 70.735062 7735.103027 71.04911 24269.365234 71.085594 117980.289062 72.080788 5606689.5 74.096367 6026.797852 75.091682 117192.6875 79.054214 155462.046875 81.069878 538497.5625 82.065056 10844.449219 83.048996 9087.469727 83.08548 670299.9375 84.044174 10581.521484 84.08075 3080946.75 85.027969 7188.364746 85.06459 23625.519531 85.101082 55790.195312 86.096397 9683.092773 89.107254 26174.195312 91.054207 29336.523438 93.069862 248312.390625 95.049294 6632.202637 95.085472 573007.75 97.064743 61725.621094 97.101143 391693.90625 98.060013 230802.28125 98.096367 115846.03125 99.080338 21356.414062 100.075745 11908.103516 101.107361 20523.845703 105.06987 10584.905273 107.085426 164722.15625 109.093658 10991.782227 109.10112 294544.375 110.071884 4670.646973 110.096313 22265.880859 111.080429 53123.5 111.116753 112828.476562 112.075867 26016.519531 112.111992 3507818.75 113.09565 7696.931641 114.091339 9073.620117 114.127914 5360.268066 119.08503 19385.359375 121.101059 277151.0 123.116745 86766.828125 125.095909 20645.53125 125.132515 9524.699219 126.091133 32486.876953 127.111488 5963.570312 128.10733 7309.259766 129.138504 381957.8125 130.122864 46013.511719 133.100983 10838.464844 135.116776 207756.234375 137.132339 28085.53125 139.111908 11033.568359 140.106873 31474.898438 141.528427 4864.771484 142.123077 6915.575684 146.164932 49910.667969 149.132202 93846.90625 149.14328 5740.45459 151.148453 20130.066406 153.127121 21176.257812 154.122269 31665.75 163.148438 31568.714844 165.164047 24302.029297 168.138092 19792.810547 182.153946 9565.375977 196.168427 8126.149902 205.194061 5698.697266 210.185059 5486.191895 229.134811 5786.675293 247.240631 53997.597656 265.252167 110571.882812 266.248627 5417.330566 294.27951 50406.984375 310.311768 18656.486328 321.326843 60827.921875 322.31012 3660792.75 336.325684 1946748.875 339.336609 336817.4375 353.352234 157074.0 365.34964 37692.746094 376.357544 5652.584473 392.401001 44930.984375 393.383575 2780226.5 410.410034 13997677.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341077 PEPMASS=410.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C22:0 (delta mass:322.3234) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C27H55NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27(29)28-26-24-6-4-2/h3-26H2,1-2H3,(H,28,29) INCHIAUX=LLXLVXOKOXTBKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341077 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341077 SCANS=2672 88.075897 12572.462891 88.112076 8284.151367 91.905991 5299.291016 101.304405 2334.375244 102.09137 8751.268555 102.93792 2569.482178 103.971268 2257.636719 116.107185 3117.531494 144.138947 3410.242432 158.154068 4391.411621 228.230331 2904.4104 264.549713 3029.59375 276.961823 2496.154785 318.244629 2550.897705 340.357758 126527.101562 343.86673 2546.515137 410.435791 999957.75 END IONS BEGIN IONS TITLE=CCMSLIB00016341078 PEPMASS=411.329 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamine-C18:1 (delta mass:264.2524) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C23H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h16-17,20H,2-15,18-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29) INCHIAUX=FOZRVYSKLCBVGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341078 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341078 SCANS=2673 76.039749 11361.567383 79.054756 61565.015625 80.057999 3908.178711 81.07045 317669.78125 82.073792 15219.78418 82.61927 2364.281982 83.04982 18823.019531 83.060928 184235.25 83.086098 125452.6875 83.090202 2773.755127 83.825562 2888.676025 83.976593 2664.494141 84.044922 842290.375 84.081085 6876.220703 84.089256 5634.148438 85.028908 35625.945312 85.048256 43727.441406 85.065262 39156.238281 85.101776 21906.658203 86.096924 44124.816406 88.039459 3658.803711 89.060204 3927.527832 91.054573 43984.351562 93.07032 177140.78125 94.073761 5882.052246 95.04953 19902.369141 95.08596 368869.25 96.089355 35769.027344 97.065277 33847.765625 97.10157 102281.382812 98.10466 5271.687988 99.044426 55536.5625 99.080681 39993.226562 101.060074 15513.296875 101.071281 128877.757812 102.055321 469552.375 103.058716 21729.134766 105.033989 4043.157715 105.070236 113971.5625 106.073425 5725.878906 107.049294 4047.75708 107.085831 221632.15625 108.089211 7181.464844 109.06472 26760.013672 109.101425 277735.90625 110.104706 22814.794922 111.080856 42659.839844 111.116966 47189.84375 113.060242 3362.470947 113.095985 24545.541016 114.091522 3642.108398 117.069954 13637.632812 118.086479 11306.492188 119.085693 167406.0 120.088989 10865.535156 121.064842 14517.961914 121.101311 249822.625 122.104759 17318.658203 123.080307 32549.0625 123.108582 5333.02832 123.116943 118622.59375 124.120049 5730.03418 125.060005 4165.912598 125.096169 91303.429688 125.132523 6770.165527 127.075287 11968.510742 127.111877 14166.733398 129.065903 542201.25 130.049942 2134895.5 131.033997 3970.887207 131.053421 148447.546875 131.085526 46995.984375 132.054474 5714.745117 132.101852 15228.319336 133.064651 5254.291992 133.085938 4836.049805 133.101196 139063.359375 134.104645 15580.266602 135.080429 18452.134766 135.116821 218418.171875 136.120102 13350.579102 137.059372 5492.623047 137.096146 33247.484375 137.132385 56087.371094 137.466858 2636.003662 139.075623 4466.703613 139.111923 26005.414062 141.069916 3982.683838 141.091019 27803.980469 141.127289 6451.544922 143.085098 31890.974609 145.061218 16169.568359 145.101013 101444.734375 147.076309 450360.90625 147.116623 141286.609375 148.003555 12548.385742 148.060364 913660.8125 148.079697 30313.955078 148.120453 13234.272461 149.064102 73991.0 149.084885 3477.816895 149.095917 33999.742188 149.132523 130210.414062 150.064804 13822.15918 150.135269 6142.42627 151.075729 4707.72168 151.111755 37601.210938 151.148102 23929.181641 152.053131 20420.179688 153.090958 7012.10791 153.127487 11482.649414 155.085281 13314.049805 155.106766 13863.413086 155.143372 3384.672363 157.101166 56523.617188 158.106506 4217.188477 159.079941 6985.861328 159.116714 137902.375 160.119965 13522.737305 161.096054 16955.974609 161.132355 131159.421875 162.135574 12694.578125 163.073044 3731.644531 163.111633 21723.013672 163.147949 85148.101562 165.090683 15079.542969 165.12677 6262.487305 165.163483 17503.941406 167.106461 6720.942383 169.100677 26305.75 169.121902 3606.322998 171.07959 11888.004883 171.11673 61702.007812 172.120758 3978.105957 173.09549 17637.705078 173.132462 73680.484375 174.135452 3865.335693 175.111496 24396.037109 175.147995 90102.507812 176.151352 5328.199707 177.127136 18727.318359 177.163559 50374.289062 178.167206 4230.428223 179.106155 5580.134277 179.142548 13879.913086 179.180008 3946.940918 181.100555 12133.68457 181.122925 4919.158203 183.101074 19630.056641 183.116577 27024.099609 183.131561 4179.717285 185.09581 6330.324707 185.132507 59320.28125 187.111343 18824.353516 187.148071 79178.132812 188.151031 5526.634766 189.090424 3404.126709 189.127411 23541.615234 189.16362 80107.609375 191.105515 5314.743164 191.142197 12323.306641 191.180145 25754.591797 193.101303 4731.633789 193.121582 4905.207031 193.158127 11742.338867 195.081207 3090.003662 195.116455 13880.027344 197.132507 29790.335938 197.150452 4014.987793 199.11113 6709.607422 199.148422 44005.027344 200.152283 3818.40332 201.090744 4362.104004 201.126648 14802.516602 201.163589 74498.984375 202.166367 5410.485352 203.106293 4877.716797 203.14241 13699.681641 203.179214 59783.570312 205.157913 17888.476562 205.195114 3877.159668 207.118301 7148.844727 207.136353 6268.802246 207.173569 12114.899414 209.09668 5406.379883 209.131638 15841.376953 211.11145 6784.458984 211.147568 30326.414062 213.128784 9508.168945 213.163513 46287.339844 214.167374 4397.42334 215.106155 3986.540039 215.142944 15386.408203 215.178726 47830.773438 217.120895 5119.813965 217.157928 12996.881836 217.194046 22142.652344 219.174301 3812.560791 221.133453 3393.543457 221.190033 4090.116699 223.147766 15183.821289 225.126526 4196.10791 225.162811 18675.818359 227.107132 3733.329346 227.142014 18050.300781 227.179062 44267.753906 229.158829 4340.693359 229.194305 17793.853516 231.136932 4247.845215 231.173782 6372.442383 231.209915 11489.041992 237.128036 5142.863281 237.161896 16069.984375 237.184311 3607.419922 239.14212 3451.954102 239.177963 21085.574219 241.12149 5284.769531 241.158829 6002.105957 241.195114 20670.195312 243.174118 5619.937012 243.210297 13675.390625 245.189804 5107.263672 245.226593 37195.441406 246.092484 4983.65625 246.229065 16183.856445 247.205063 3376.521973 247.242142 28297.583984 248.245621 5100.891602 251.141907 6121.607422 251.177994 13555.581055 253.157608 12452.5625 253.193924 18305.126953 255.13942 3185.12085 255.172379 6004.554199 255.20993 20261.726562 257.188721 5821.55957 257.225098 5654.804199 261.184174 4583.061035 263.237274 27278.701172 264.239502 15571.616211 265.157654 4882.450195 265.191772 3723.381104 265.252319 96568.3125 266.25473 18888.894531 267.175079 5108.230469 267.210205 12784.973633 269.153351 3830.3479 269.189026 6201.913086 269.225525 24444.861328 271.203552 6108.773438 271.241058 4643.213379 277.189575 3245.850098 281.225922 4619.589844 282.27948 43498.769531 283.170807 3417.552246 283.205627 4583.731445 283.240997 12345.118164 283.284302 9705.015625 285.218781 4319.168457 285.256805 21972.703125 287.235107 3894.985596 294.278503 12370.727539 295.206451 4104.046875 295.24115 5649.913574 295.279419 3185.00293 299.236389 4027.484619 309.18222 3485.467041 309.217255 4521.22998 311.108673 3158.439209 311.271698 3744.728027 313.215149 4353.664062 313.249695 4765.026855 321.255371 3184.175049 325.288483 4304.367676 327.229828 3378.420166 336.289825 39107.507812 337.289917 17516.201172 347.296295 4588.95752 348.290161 3866.196289 349.28891 5575.52832 351.266449 4828.754395 353.243347 17188.316406 353.282593 5625.35498 364.324158 3326.538574 365.2836 6349.464355 365.323608 4834.097656 366.24408 3461.783936 366.293182 5827.234863 367.300385 21931.226562 371.160278 3658.23999 375.266785 3271.185303 375.292328 3026.829102 377.245361 14776.702148 377.283386 4647.500488 384.155457 3436.56665 385.165436 3680.421875 385.306305 4792.656738 393.236877 10775.446289 393.271088 26156.115234 393.312866 23413.869141 394.123047 50969.003906 394.235474 5487.089844 394.282227 30127.560547 395.117188 16322.426758 395.200653 7794.51709 395.252319 14514.530273 395.290802 58204.292969 395.331635 27181.15625 410.272949 58056.042969 410.468567 12020.375977 411.149841 28049.246094 411.193726 8095.072266 411.285156 184800.765625 411.471588 3835.834961 412.137787 19525.363281 412.199615 3699.334229 412.241486 6475.883789 412.285339 79032.710938 412.335114 13286.866211 413.157776 28292.75 413.208252 21513.826172 413.259399 60842.800781 413.301544 114787.15625 413.342651 42714.144531 END IONS BEGIN IONS TITLE=CCMSLIB00016341079 PEPMASS=411.333 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C16:1 (delta mass:236.2136) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C22H42N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(27)26-19(21(28)29)16-15-18-25-22(23)24/h14,17,19H,2-13,15-16,18H2,1H3,(H,26,27)(H,28,29)(H4,23,24,25) INCHIAUX=VPHRXNZSDAEISQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341079 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341079 SCANS=2674 53.00259 9855.800781 53.038925 20114.154297 53.609512 3982.440918 54.229618 4209.648438 55.018284 5752.428223 55.029427 9740.46875 55.054569 373191.6875 57.033855 9120.90332 57.070198 87173.6875 58.065453 53949.851562 59.068802 7165.206543 60.055874 534824.6875 60.279522 3764.30127 64.687599 4203.352051 65.03862 4959.89209 67.054367 313409.59375 68.049599 18309.722656 68.057983 4270.863281 68.451897 4046.009033 69.069992 412488.4375 70.065201 3244238.25 70.785286 5875.020508 71.049179 228471.65625 71.085648 43737.203125 72.080811 551183.375 73.084152 30011.535156 74.023605 56618.460938 79.05426 123118.4375 81.069908 367826.125 82.073212 7524.781738 83.085503 265795.3125 84.080765 197909.15625 84.088463 6057.978027 85.064949 16800.429688 85.076004 28910.486328 85.084167 33174.179688 85.101128 7353.70459 86.096245 8448.433594 87.091805 6654.421875 88.075706 71462.023438 91.054352 37529.464844 92.678596 3680.914307 93.06987 195517.109375 95.060417 76415.171875 95.085518 304617.34375 96.089005 4614.833008 97.065231 33428.292969 97.076027 149499.734375 97.101204 124164.664062 98.060127 46408.59375 99.043747 29701.445312 105.070427 33071.160156 107.085587 129842.257812 109.101227 109129.835938 111.080429 27358.490234 111.116791 41468.511719 112.086884 905022.375 112.112061 106958.117188 113.000031 39229.160156 113.070938 127401.898438 113.11544 30657.677734 114.102623 204536.453125 114.127457 5388.447266 115.086617 517907.3125 116.070602 1259787.125 117.069481 5052.143555 119.08535 30650.544922 121.101212 164804.21875 122.104942 4260.538574 123.116714 57162.699219 125.09584 7865.477051 129.102249 15922.208984 129.138596 16768.650391 130.086563 24394.957031 130.097458 322223.5625 130.122681 5533.729004 131.085968 8502.851562 133.098206 26449.316406 135.116745 120068.78125 137.132339 27992.992188 139.111465 8007.566406 140.081726 24956.615234 140.288986 3901.397705 141.065796 51154.792969 143.086517 8502.535156 145.101212 24615.238281 147.116928 9078.935547 149.096222 21146.816406 149.132263 40679.96875 151.148026 7055.764648 153.12735 10116.410156 157.109421 57753.847656 158.092392 1650818.875 159.076187 31350.400391 159.11676 27754.871094 161.132492 6826.473145 163.148041 23372.75 169.099045 5736.557617 170.02919 4774.433594 171.116455 8804.484375 175.119034 863326.125 175.144073 23045.285156 185.132538 6418.797852 197.132156 4461.268066 199.148514 4310.719727 213.16362 7575.762695 219.210724 28307.087891 237.221542 29549.634766 253.194229 8112.16748 254.247375 24519.003906 306.279358 21424.314453 307.311005 10522.912109 308.295197 34941.121094 322.309601 8858.681641 323.31366 95127.328125 336.325745 6988.383301 337.329407 73950.9375 347.318848 5074.861328 348.300964 10058.966797 351.300201 105649.4375 352.284241 419600.78125 367.295715 5882.731445 379.811249 4996.370117 393.275787 14766.163086 393.322296 37731.8125 394.306519 235322.046875 394.385284 106753.234375 410.790619 7341.054199 411.332794 6283322.0 411.410767 593992.375 411.799255 7102.216797 END IONS BEGIN IONS TITLE=CCMSLIB00016341080 PEPMASS=411.358 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C18:1 (delta mass:264.2452) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C24H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h16,20,22H,2-15,17-19,21,25H2,1H3,(H,26,27)(H,28,29) INCHIAUX=PTXHSDQYWZYUTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341080 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341080 SCANS=2675 55.054668 139485.96875 56.049789 120920.101562 57.070366 95385.148438 67.054535 244740.8125 69.070206 305304.03125 70.065414 29747.857422 71.085777 44159.347656 74.398499 19511.816406 77.858719 17142.384766 78.624336 18669.607422 79.054367 62802.394531 81.022324 17640.542969 81.07003 257549.796875 83.085678 229130.8125 84.080872 12716018.0 85.064842 83709.828125 85.101097 32083.134766 93.069771 100964.828125 95.085503 286736.65625 97.101219 174777.46875 101.107376 267928.5625 101.179909 20507.435547 102.091354 81329.890625 107.085541 76302.140625 109.101181 137432.59375 111.091805 58083.289062 111.116768 59417.84375 112.075615 154420.125 113.059883 25519.833984 121.101295 116909.835938 123.116707 24466.609375 126.021828 51706.542969 129.102142 7248179.0 130.086227 5260908.0 135.116608 78192.90625 147.112701 2766341.25 148.003555 180642.1875 149.132202 42392.066406 150.175598 18520.275391 163.148407 23437.111328 170.9785 23085.767578 173.524216 19611.869141 186.640381 19707.611328 246.264603 21703.568359 265.253571 22616.78125 282.278534 27422.167969 348.32489 118184.132812 348.36319 20732.371094 375.33786 163061.703125 392.067505 22013.603516 393.347351 251236.3125 394.331116 110931.484375 411.250458 146030.34375 411.358002 4840438.0 412.251495 41744.078125 412.362732 25849.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016341081 PEPMASS=411.358 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C18:1 (delta mass:264.2453) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C24H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h16,20,22H,2-15,17-19,21,25H2,1H3,(H,26,27)(H,28,29) INCHIAUX=PTXHSDQYWZYUTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341081 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341081 SCANS=2676 55.05481 19108.705078 56.049931 8540.161133 56.663914 1260.667358 56.76033 1154.42395 57.070255 57955.492188 57.073132 2875.652832 57.463654 1165.104004 58.073837 13497.702148 59.049709 59401.113281 59.078144 1371.359741 60.053127 7237.330078 65.757324 1324.32666 67.054726 18649.701172 69.069908 23527.677734 69.138634 1473.32251 69.814262 1256.709595 71.085693 55527.183594 72.089447 18851.644531 73.065254 9401.786133 74.068336 2500.790283 77.059486 1612.669556 78.108902 1418.020386 79.054405 5721.693848 81.070374 13540.824219 83.085945 18835.529297 83.283844 1891.565186 84.081116 813144.75 85.065224 6741.873535 85.100922 41593.535156 86.104652 18910.367188 86.516838 1511.129883 87.044456 33590.738281 88.047447 6615.976562 89.059982 71026.84375 90.063194 13055.764648 93.069771 2485.158203 93.402802 1517.537231 94.995796 1503.065063 95.085526 18935.070312 97.101074 11646.235352 97.160995 1697.328613 99.116806 3753.628174 101.107483 11856.954102 101.56395 1416.741821 102.091232 6057.515625 103.039101 174521.25 103.075798 112887.96875 104.042473 37751.484375 104.07869 38994.4375 107.085175 2688.166992 109.100883 9381.844727 111.091751 1723.431885 112.075607 9463.806641 117.090782 3295.322754 119.069717 1638.254883 121.086845 13619.000977 121.101715 7316.155762 122.089912 2892.358887 129.1026 345746.34375 130.086426 259573.140625 131.069824 13790.008789 132.073471 7461.943848 133.065216 1622.720703 133.085541 19758.146484 134.090271 7337.869141 135.116791 2878.967285 141.164322 3657.497559 142.167206 2462.977783 147.06575 12587.928711 147.102844 7630.996094 147.112946 110833.421875 148.068817 8247.021484 148.104706 3275.012451 185.190048 2135.337646 186.193314 3517.756836 190.910477 1783.529907 191.090744 2420.590576 191.128342 2805.67041 192.094406 2009.606201 192.132294 2310.009521 202.280853 1838.238403 204.025024 1646.766602 207.122986 16250.229492 208.127884 17522.832031 210.554779 1467.593384 229.217178 6695.091797 230.221146 10079.611328 235.118851 7481.901855 236.120575 3313.42749 253.128143 9139.03418 254.134232 11204.496094 272.071503 1664.114136 273.971375 1824.723511 274.246857 2387.522949 306.030396 1686.478027 348.324036 2576.809814 375.334473 7608.067871 393.346832 13485.94043 394.287292 17288.082031 394.331848 5679.49707 411.36087 312716.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016341082 PEPMASS=411.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C18:1 (delta mass:264.2458) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C24H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h16,20,22H,2-15,17-19,21,25H2,1H3,(H,26,27)(H,28,29) INCHIAUX=PTXHSDQYWZYUTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341082 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341082 SCANS=2677 56.776234 998.587097 72.081017 1265.627441 77.971199 1278.844116 84.080902 34104.929688 84.085548 1996.651611 86.577972 1126.36731 90.447449 1131.542358 90.976662 6183.865234 99.090836 1076.018311 100.729614 1187.112915 103.825439 1264.04834 129.10228 26931.785156 129.987869 1438.520386 130.086227 14031.862305 140.068466 2892.535156 147.112991 6213.98584 167.097382 1179.515015 194.36969 1241.040405 343.225647 4129.880859 371.165466 1651.865479 411.359222 21690.785156 412.320709 1702.82019 END IONS BEGIN IONS TITLE=CCMSLIB00016341083 PEPMASS=411.362 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C18:1 (delta mass:264.2493) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C24H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h16,20,22H,2-15,17-19,21,25H2,1H3,(H,26,27)(H,28,29) INCHIAUX=PTXHSDQYWZYUTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341083 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341083 SCANS=2678 71.085968 19217.65625 79.054466 18924.507812 81.070236 85844.789062 83.049431 6817.38623 83.080719 2654.338623 83.085823 77083.875 84.081078 751510.625 85.065063 4718.48877 85.101479 12163.881836 86.060265 4746.867676 91.054176 13375.295898 93.070122 38406.78125 95.049728 3456.053223 95.085747 82569.164062 97.065109 4463.253418 97.101402 52250.394531 99.081001 2789.512939 101.107513 14391.774414 102.091408 4740.665039 105.069939 21362.15625 107.085808 18605.548828 109.101471 48322.582031 111.09182 2765.75293 111.117088 34843.121094 112.075798 9047.344727 113.000046 5777.042969 115.054405 3870.44043 119.085739 21529.796875 121.101379 46191.105469 123.080711 4899.413086 123.117081 39069.933594 125.059837 2279.349365 125.133087 10249.493164 129.102493 311802.21875 130.086563 220912.28125 131.086182 4318.115234 132.065643 6643.097168 133.069077 2701.304932 133.101349 22644.259766 135.08075 16807.980469 135.117004 15850.333984 137.096725 3859.236084 137.132645 20578.820312 142.078171 3389.276855 145.064438 3405.422852 145.10144 9111.957031 147.080612 3415.479736 147.112946 112820.367188 149.096481 1024084.375 149.131165 16846.394531 151.075577 3277.069824 151.148422 6538.314941 157.101715 13283.232422 159.080948 13762.487305 159.117065 5353.322754 160.088593 38125.871094 161.09639 32642.746094 161.132828 22858.34375 163.111832 31897.996094 163.148438 6139.950684 165.090469 2303.701416 165.164276 2964.628174 169.026306 4266.583984 171.117584 11090.816406 172.087402 2407.897705 173.096268 17906.25 173.132599 4445.263184 174.104355 113191.109375 175.112167 766821.1875 177.128143 3278.308105 177.163223 3078.568115 186.103088 5657.202637 187.112152 47175.738281 187.148758 4059.269043 188.119904 49317.621094 189.127777 1059558.0 193.194504 3560.541748 200.120346 4766.385742 201.127777 65082.5 202.135574 4870.296875 203.143509 285949.4375 213.126602 2100.262939 214.135834 2990.963867 215.143463 37983.835938 217.159409 32358.572266 221.557373 2655.454346 229.15889 22169.439453 231.175385 7021.716309 241.160446 2667.447998 243.175354 8580.708008 249.257736 6565.44043 257.191345 5299.512695 265.252106 2266.419678 275.272919 5413.04248 285.220795 6504.759277 301.252533 3720.04248 315.269257 9143.709961 329.285156 12229.875 341.28656 3577.567627 348.327484 5403.000488 355.301392 7569.563965 375.337769 5321.603027 393.348846 17895.015625 394.332214 8380.503906 411.361298 719293.375 412.366272 4894.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016341084 PEPMASS=412.251 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Taurine-C20:4 (delta mass:286.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C22H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h12-19H,2-11,20-21H2,1H3,(H,23,24)(H,25,26,27) INCHIAUX=YGCIBJCRQLUSAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341084 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341084 SCANS=2679 54.956345 1091.222778 67.054596 2517.81665 81.070038 2455.527344 85.064804 1274.769043 91.054871 1729.543579 93.069824 1645.307617 95.085419 2092.897217 105.069595 1801.283569 107.085854 4781.333008 108.011436 1721.978394 109.10099 4308.644531 119.085533 5158.791504 121.101334 6792.649902 126.022049 34086.132812 131.086075 2467.594482 133.101288 5371.787598 135.116364 1423.133911 145.10144 2334.135742 147.081543 1369.860596 147.117401 4943.678223 157.101791 1567.920532 161.132019 1494.821533 169.414368 1339.265869 171.116394 1770.206421 175.148972 1904.741089 177.164276 1333.227051 185.131912 1777.351929 189.164001 1841.27832 191.179184 1511.292603 203.179291 7141.08252 206.16568 1349.244995 259.242401 1167.240967 269.226624 6684.072754 287.236725 17834.521484 288.240143 1674.397095 289.526611 1194.535889 386.374268 1412.44873 412.252991 11748.835938 413.231964 5267.677246 415.806671 1288.148315 END IONS BEGIN IONS TITLE=CCMSLIB00016341085 PEPMASS=412.288 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C18:2 (delta mass:262.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C23H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)24-21(23(26)27)19-20-28-2/h15-18,21H,3-14,19-20H2,1-2H3,(H,24,25)(H,26,27) INCHIAUX=WXXNHLUVNUTZHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341085 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341085 SCANS=2680 53.038929 21253.064453 55.018166 9395.086914 55.054596 194973.546875 55.674202 4818.941895 56.049805 2725461.0 57.033783 10867.454102 57.070152 84307.0 58.065353 21841.009766 61.010887 1173132.375 65.038704 22296.023438 67.054367 797981.625 69.069962 202588.09375 70.065323 10602.488281 70.830383 15914.685547 71.085587 46300.492188 72.080849 61524.605469 72.105347 3810.184326 74.023544 50784.039062 74.060089 129055.554688 74.989876 5111.349121 75.026451 10938.477539 79.054253 214679.5 81.069901 788746.625 83.049194 20162.705078 83.085487 112369.492188 84.044479 57765.351562 84.080833 35545.507812 85.028419 55389.976562 85.064796 16981.402344 85.10112 25552.669922 86.096275 7262.118652 87.026306 210349.640625 87.617195 4321.793457 89.042038 25336.646484 90.054878 43561.511719 91.021454 4578.913574 91.054131 175450.140625 93.069923 239067.15625 95.049637 7061.664551 95.085541 613770.875 96.081429 4234.1875 97.064865 48844.988281 97.101143 63506.402344 98.060196 7233.259766 99.080414 8621.666992 102.055008 430300.90625 104.052841 3763390.5 105.000679 10589.027344 105.037094 31516.175781 105.069893 105857.414062 106.068527 37430.167969 107.085556 139904.109375 109.101196 253421.65625 110.060013 16695.873047 111.080353 25819.494141 112.075546 6324.726562 112.112137 32075.082031 113.096634 4986.974121 117.069496 5444.661621 119.085548 82999.96875 121.101265 130319.242188 123.080276 5229.89502 123.116753 104164.367188 125.095879 6674.547852 127.111496 5613.308594 130.050095 5658.903809 131.084854 9167.099609 133.031815 2417150.75 133.101212 96118.5625 135.117065 66660.625 137.096359 6480.179199 137.132507 39617.875 141.127792 6019.135742 143.05751 6709.030273 144.851715 4304.089355 147.076141 10039.858398 147.116516 61816.679688 149.132782 54518.453125 150.058365 5390113.5 151.147736 23681.583984 155.142807 6886.821777 156.065598 19870.949219 161.132431 75353.09375 163.148132 45547.21875 165.163406 18305.662109 165.323883 3971.149414 175.148468 46876.128906 177.163361 8780.517578 179.179535 30150.505859 189.163651 19021.953125 203.179199 5821.999512 217.194839 7389.412598 245.226212 143492.453125 263.236786 112300.984375 290.247345 10930.558594 294.2789 4978.202148 295.28363 33999.953125 301.251648 26239.123047 318.279022 273405.5 322.275177 6139.955566 323.277252 22357.398438 324.325439 52382.742188 338.341095 25959.130859 364.284576 832363.5625 366.282745 169015.34375 394.277008 39932.261719 395.398682 27647.716797 412.287628 376115.375 412.425812 119551.671875 415.46756 5901.651855 END IONS BEGIN IONS TITLE=CCMSLIB00016341086 PEPMASS=412.288 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C18:2 (delta mass:262.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C23H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)24-21(23(26)27)19-20-28-2/h15-18,21H,3-14,19-20H2,1-2H3,(H,24,25)(H,26,27) INCHIAUX=WXXNHLUVNUTZHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341086 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341086 SCANS=2681 74.25325 0.0 74.25386 0.0 74.254463 0.0 75.436134 0.0 75.436752 0.0 75.43737 0.0 75.439857 1325.286499 75.442215 0.0 75.442833 0.0 75.443459 0.0 79.049194 0.0 79.049866 0.0 79.050529 0.0 79.054535 22165.792969 79.058601 0.0 79.059273 0.0 79.059937 0.0 81.061546 0.0 81.062241 0.0 81.062927 0.0 81.063622 0.0 81.064316 0.0 81.06501 0.0 81.069855 110662.578125 81.075378 0.0 81.076073 0.0 81.076767 0.0 82.06839 0.0 82.069099 0.0 82.069801 0.0 82.073326 6074.449219 82.076843 0.0 82.077553 0.0 82.078255 0.0 83.043846 0.0 83.044563 0.0 83.04528 0.0 83.048874 3088.115967 83.052544 0.0 83.053261 0.0 83.053978 0.0 83.079117 0.0 83.079834 0.0 83.080551 0.0 83.085579 34127.726562 83.090523 0.0 83.09124 0.0 83.091957 0.0 83.194077 0.0 83.194794 0.0 83.195511 0.0 83.198395 1214.681641 83.201263 0.0 83.201981 0.0 83.202705 0.0 84.038986 0.0 84.039719 0.0 84.040451 0.0 84.044098 9555.136719 84.048485 0.0 84.049217 0.0 84.04995 0.0 84.076263 0.0 84.076996 0.0 84.077728 0.0 84.080658 2767.694092 84.084297 0.0 84.08503 0.0 84.085762 0.0 85.023109 0.0 85.023857 0.0 85.024597 0.0 85.02832 3654.979004 85.032082 0.0 85.032829 0.0 85.033569 0.0 85.059608 0.0 85.060356 0.0 85.061096 0.0 85.064819 10153.494141 85.06926 0.0 85.070007 0.0 85.070747 0.0 85.095314 0.0 85.096062 0.0 85.096802 0.0 85.101273 10392.756836 85.105705 0.0 85.106453 0.0 85.107193 0.0 86.055664 0.0 86.056419 0.0 86.057182 0.0 86.060211 1984.430176 86.063995 0.0 86.064751 0.0 86.065506 0.0 86.086716 0.0 86.087479 0.0 86.088234 0.0 86.088989 0.0 86.096565 425040.1875 86.103378 0.0 86.104141 0.0 86.104897 0.0 87.020836 0.0 87.021606 0.0 87.022377 0.0 87.02623 5786.717285 87.030075 0.0 87.030846 0.0 87.031616 0.0 87.037773 0.0 87.038544 0.0 87.039314 0.0 87.043938 12891.776367 87.048607 0.0 87.049377 0.0 87.050148 0.0 87.094078 0.0 87.094849 0.0 87.095619 0.0 87.100243 13764.323242 87.104012 0.0 87.104782 0.0 87.10556 0.0 91.036217 0.0 91.037041 0.0 91.037865 0.0 91.041161 1756.969971 91.044327 0.0 91.045151 0.0 91.045975 0.0 91.047623 0.0 91.048447 0.0 91.049271 0.0 91.054214 21389.861328 91.059288 0.0 91.060112 0.0 91.060936 0.0 91.92173 0.0 91.922569 0.0 91.923401 0.0 91.92424 0.0 91.925079 0.0 91.925911 0.0 91.92675 0.0 91.927582 0.0 91.928421 0.0 91.92926 0.0 91.930183 0.0 91.931023 0.0 91.931854 0.0 91.932693 0.0 93.061707 0.0 93.062553 0.0 93.063408 0.0 93.070221 46338.957031 93.075264 0.0 93.076111 0.0 93.076965 0.0 94.067749 0.0 94.068611 0.0 94.069481 0.0 94.073807 2047.632202 94.077255 0.0 94.078125 0.0 94.078987 0.0 95.042778 0.0 95.043655 0.0 95.044533 0.0 95.048927 6637.740723 95.054161 0.0 95.055038 0.0 95.055916 0.0 95.076141 0.0 95.077019 0.0 95.077896 0.0 95.085815 111903.859375 95.09288 0.0 95.093765 0.0 95.094643 0.0 96.082161 0.0 96.083054 0.0 96.083946 0.0 96.08931 6759.448242 96.093857 0.0 96.094749 0.0 96.095642 0.0 97.057098 0.0 97.058006 0.0 97.058914 0.0 97.065262 20584.662109 97.069656 0.0 97.070564 0.0 97.071465 0.0 97.072372 0.0 97.093246 0.0 97.094154 0.0 97.095062 0.0 97.10141 23843.132812 97.106949 0.0 97.107857 0.0 97.108765 0.0 98.099327 0.0 98.10025 0.0 98.101173 0.0 98.104858 1708.729126 98.108536 0.0 98.109459 0.0 98.110374 0.0 99.037766 0.0 99.038704 0.0 99.039635 0.0 99.043373 1856.026001 99.047089 0.0 99.048019 0.0 99.048958 0.0 99.071404 0.0 99.072334 0.0 99.073273 0.0 99.080757 75397.226562 99.087334 1635.020874 99.089195 0.0 99.090134 0.0 99.091064 0.0 99.092003 0.0 100.06945 0.0 100.070404 0.0 100.07135 0.0 100.07515 1675.355713 100.078949 0.0 100.079895 0.0 100.083694 1778.714233 100.08754 0.0 100.088486 0.0 100.089439 0.0 101.089424 0.0 101.090393 0.0 101.091354 0.0 101.095215 4401.762207 101.100998 0.0 101.101967 0.0 101.102928 0.0 102.046768 0.0 102.047745 0.0 102.048721 0.0 102.054588 35666.632812 102.061378 0.0 102.062355 0.0 102.063339 0.0 104.039871 0.0 104.040878 0.0 104.041885 0.0 104.042892 0.0 104.052963 371857.09375 104.062096 0.0 104.063103 0.0 104.06411 0.0 105.026329 0.0 105.027351 0.0 105.028366 0.0 105.033478 7174.489258 105.038582 0.0 105.039604 0.0 105.040619 0.0 105.045731 0.0 105.046753 0.0 105.047768 0.0 105.050835 1178.856567 105.056122 15421.487305 105.062004 0.0 105.063026 0.0 105.070183 41471.746094 105.07637 2681.012207 105.079147 0.0 105.08017 0.0 105.081192 0.0 106.041016 0.0 106.042053 0.0 106.043091 0.0 106.048271 10499.692383 106.054764 0.0 106.055801 0.0 106.056831 0.0 106.060982 0.0 106.062012 0.0 106.063049 0.0 106.06823 3185.570557 106.072311 0.0 106.073349 0.0 106.074387 0.0 107.076248 0.0 107.077301 0.0 107.078346 0.0 107.085709 41450.722656 107.093124 0.0 107.094177 0.0 107.09523 0.0 109.056084 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113.096077 2806.183105 113.101807 0.0 113.102943 0.0 113.104088 0.0 117.061485 0.0 117.062683 0.0 117.063889 0.0 117.069893 5375.641602 117.07592 0.0 117.077118 0.0 117.078323 0.0 119.074158 0.0 119.075394 0.0 119.076622 0.0 119.085251 48879.773438 119.093903 0.0 119.095139 0.0 119.096367 0.0 120.072571 0.0 120.073814 0.0 120.075066 0.0 120.081306 4741.865234 120.088799 5236.456543 120.094772 0.0 120.096016 0.0 120.097267 0.0 121.054237 0.0 121.055504 0.0 121.056763 0.0 121.058029 0.0 121.064346 15385.979492 121.072159 0.0 121.073418 0.0 121.074684 0.0 121.089851 0.0 121.09111 0.0 121.092377 0.0 121.101227 41543.707031 121.1101 0.0 121.111359 0.0 121.112625 0.0 122.097137 0.0 122.098419 0.0 122.099693 0.0 122.104813 1651.970093 122.109924 0.0 122.111206 0.0 122.112488 0.0 123.070381 0.0 123.071671 0.0 123.072968 0.0 123.080742 9308.725586 123.087173 0.0 123.08847 0.0 123.089767 0.0 123.105316 0.0 123.106606 0.0 123.107903 0.0 123.116974 40764.898438 123.126137 0.0 123.127434 0.0 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0.0 365.286133 27129.628906 365.325592 0.0 365.332214 0.0 365.338837 0.0 366.228027 0.0 366.23468 0.0 366.241333 0.0 366.247986 0.0 366.281219 13174.813477 366.321442 0.0 366.328094 0.0 366.334747 0.0 377.254028 0.0 377.260956 0.0 377.267914 0.0 377.302673 7601.320312 377.344391 0.0 377.351349 0.0 377.358276 0.0 378.256866 0.0 378.263824 0.0 378.270813 0.0 378.305695 3240.881104 378.340607 0.0 378.347595 0.0 378.354584 0.0 394.229797 0.0 394.237244 0.0 394.244659 0.0 394.274353 2195.046631 394.304077 0.0 394.311493 0.0 394.318909 0.0 395.278778 0.0 395.286224 0.0 395.293671 0.0 395.323517 3036.205322 395.367218 22861.818359 395.412994 0.0 395.420441 0.0 395.427917 0.0 396.324463 0.0 396.33194 0.0 396.339417 0.0 396.369354 2145.349121 396.399292 0.0 396.406799 0.0 396.414276 0.0 411.196747 0.0 411.204651 0.0 411.212555 0.0 411.244202 1918.913818 411.275848 0.0 411.283752 0.0 411.291687 0.0 411.315399 0.0 411.323334 0.0 411.331238 0.0 411.362885 3018.644043 411.402466 0.0 411.41037 0.0 411.418304 0.0 412.226868 0.0 412.234802 0.0 412.242737 0.0 412.290375 12891.581055 412.345978 8381.439453 412.385376 0.0 412.393311 0.0 412.401245 0.0 413.212738 0.0 413.220703 0.0 413.228668 0.0 413.284454 84056.289062 413.373413 12196.34082 413.409271 0.0 413.417236 0.0 413.425201 0.0 413.433167 0.0 414.223724 0.0 414.23172 0.0 414.239716 0.0 414.247711 0.0 414.287689 16190.621094 414.343689 0.0 414.351685 0.0 414.359711 0.0 444.433838 0.0 444.442719 0.0 444.45163 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341087 PEPMASS=412.288 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C18:2 (delta mass:262.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C23H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)24-21(23(26)27)19-20-28-2/h15-18,21H,3-14,19-20H2,1-2H3,(H,24,25)(H,26,27) INCHIAUX=WXXNHLUVNUTZHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341087 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341087 SCANS=2682 50.659267 972.101379 50.689564 906.134277 51.937969 987.956848 55.987778 885.519714 56.050072 1726.858032 75.49913 1160.592773 78.353241 1038.709473 86.612541 1076.535645 104.052673 12828.227539 112.434555 1097.179565 133.031906 5651.079102 150.058624 13565.021484 331.453766 1296.063843 364.286133 1882.276611 369.2229 1210.548584 END IONS BEGIN IONS TITLE=CCMSLIB00016341088 PEPMASS=412.305 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C18:1 (delta mass:264.2449) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C23H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h16-17,20H,2-15,18-19H2,1H3,(H,24,25)(H,26,27)(H,28,29) INCHIAUX=KCRNUIBEHZEVAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341088 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341088 SCANS=2683 76.162605 195430.84375 79.054909 2311663.0 79.603722 180234.3125 80.570786 156968.21875 81.070412 10633473.0 82.074127 517735.0625 83.08606 8693354.0 84.044884 119370088.0 84.089203 391121.90625 85.029068 1878506.125 85.042763 364767.59375 85.048241 5809751.0 85.065254 339207.8125 85.101578 674355.625 86.097054 173885.109375 93.070343 4758258.0 93.22007 260885.34375 94.073639 331378.34375 95.085915 13764945.0 96.089172 961489.75 97.065025 1199871.625 97.10157 7256202.0 98.10482 447182.46875 99.08062 448307.3125 101.427437 184895.265625 102.055275 81098776.0 103.051903 303187.46875 103.058609 3459310.5 107.085831 3490612.5 109.09446 359228.90625 109.101379 7185993.5 110.104897 417360.34375 111.080582 1266566.625 111.11692 3016739.5 112.12027 311505.71875 113.095863 207403.828125 114.433739 197237.671875 115.13829 246887.3125 121.101288 9960937.0 122.104713 979409.0 123.116631 2379812.0 125.096466 404272.78125 130.049866 242499872.0 131.034424 1708539.75 131.053299 14554446.0 132.05455 1006147.75 135.116669 8715740.0 136.120026 1179623.625 137.131897 1280109.75 139.111496 394007.5625 148.060272 253887840.0 149.063995 16156370.0 149.132309 3494386.75 150.065094 875169.1875 151.148041 1210332.875 152.151031 203511.75 153.12851 575020.6875 163.147873 1144070.375 165.163544 1142526.625 167.143829 185192.78125 170.091232 308794.3125 177.163925 299190.25 191.180283 284158.125 199.026489 222761.09375 247.241806 3723057.75 248.244797 897095.875 265.252045 10741515.0 266.256073 2437936.0 270.594025 208945.671875 366.298309 899023.625 367.30188 308393.4375 394.294617 1404091.625 395.295807 328600.1875 412.305176 5373323.5 413.308624 1917970.375 414.31543 273982.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016341089 PEPMASS=412.306 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C18:1 (delta mass:264.2458) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C23H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h16-17,20H,2-15,18-19H2,1H3,(H,24,25)(H,26,27)(H,28,29) INCHIAUX=KCRNUIBEHZEVAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341089 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341089 SCANS=2684 77.039459 5764.249512 79.054787 161084.40625 80.049881 4470.509766 80.058311 4533.512207 81.034172 8132.572754 81.070412 341862.6875 82.073685 18376.546875 83.049652 27381.810547 83.086029 164803.421875 84.044907 1351560.5 84.081291 8125.694336 84.089218 4681.20752 85.028908 43279.359375 85.041725 4346.49707 85.048233 66523.0625 85.065262 160707.578125 85.101677 82337.289062 86.060425 7055.200195 86.096725 6653.105469 86.104713 5076.950684 87.044403 7365.858887 88.112747 7163.59375 89.060104 21181.638672 91.054665 247816.171875 92.058044 17056.269531 93.070305 241621.34375 94.073738 15823.830078 95.049438 49146.777344 95.085907 395917.875 96.089249 30889.626953 97.06517 58841.890625 97.101585 126765.398438 98.104996 7774.473633 99.044365 4646.871094 99.080818 46093.359375 100.076004 30445.423828 102.05529 993928.3125 103.059158 42923.019531 104.062042 17399.111328 104.068649 3656.344482 105.070183 407727.25 106.073517 24021.097656 107.04924 17525.320312 107.085785 221907.296875 108.088768 12933.060547 109.065285 25239.626953 109.101402 228183.640625 110.06015 19705.708984 110.104332 14450.077148 111.080696 59839.191406 111.116974 39028.308594 113.096169 32524.404297 115.20166 3576.031738 116.070976 5502.996094 117.070007 142371.734375 117.078346 5188.782227 119.08567 476150.90625 120.088799 38585.257812 121.064972 37398.273438 121.101273 306072.21875 122.104683 27440.822266 123.08062 63192.769531 123.116852 83962.90625 125.096489 56927.757812 125.132057 5711.911133 126.021957 20638.5 127.075409 9376.522461 127.111839 8273.804688 129.069717 7533.161133 130.049896 2831960.75 131.034317 8246.709961 131.053406 184667.359375 131.085495 277645.0 132.055649 7416.664062 132.089294 19897.582031 132.101913 7132.395996 133.062912 4462.441895 133.085495 10058.350586 133.101135 383011.75 134.104492 29523.949219 135.02652 4946.678223 135.080353 32932.886719 135.116776 252075.640625 136.120041 34002.109375 137.0961 59262.710938 137.132294 34005.507812 139.075668 4328.186035 139.111786 41117.105469 141.090836 20068.916016 141.127655 7632.904297 143.084824 8892.265625 144.092712 19485.039062 145.101089 357903.9375 146.104385 25703.970703 147.027023 4255.716309 147.079025 3884.413086 147.105103 5225.418945 147.116669 173139.0625 148.060287 3078314.5 148.120392 20568.798828 149.042221 9014.40918 149.06395 214240.0 149.095947 80277.101562 149.120773 7302.805176 149.132294 145292.0 149.998856 4404.564941 150.06459 24885.742188 150.099594 4392.061523 150.135864 17883.251953 151.021103 18568.240234 151.074646 4526.526367 151.111588 55293.148438 151.14801 26239.03125 152.15097 4990.546387 153.000397 7740.65918 153.127029 15140.25293 157.101303 16421.347656 159.116669 252777.59375 160.120178 28290.783203 161.096024 4793.007324 161.13237 83759.398438 162.135635 8445.317383 163.057266 6604.776855 163.111389 42247.378906 163.147934 84328.578125 164.151901 6777.378906 165.036194 7900.603027 165.127335 25830.193359 165.163437 16275.699219 167.105453 4886.245605 167.142715 8404.80957 169.121887 5087.041504 171.010742 152330.9375 171.101593 4146.589844 171.116669 9163.030273 172.013046 5972.489746 173.132294 208713.265625 174.13533 21246.191406 174.718857 4433.047363 175.14798 1008755.4375 176.151321 105837.179688 177.088806 4620.598633 177.127197 37282.757812 177.163559 17653.626953 179.142685 17278.5625 181.03035 4767.088867 183.100906 18742.585938 183.116318 3898.69043 185.02655 292958.15625 186.029221 8499.503906 187.147675 64290.03125 188.152115 4940.51709 189.11235 4206.570801 189.163376 74897.453125 190.167969 7446.030273 191.052841 6303.223145 191.14296 15989.626953 191.179352 95243.125 192.182373 9297.485352 193.157822 7052.18457 195.047058 25626.683594 195.137253 6851.07666 197.026291 25318.052734 199.025787 5676.446289 199.042282 114730.234375 199.149734 5526.243164 199.168945 24924.919922 200.04538 6661.961914 200.172256 17037.300781 203.178986 4950.841309 205.068405 4338.138184 205.158096 9046.856445 205.194489 5836.016602 209.063385 8712.674805 211.042114 59366.015625 213.057632 70581.835938 215.179169 500444.84375 216.18251 69735.09375 222.147125 4158.59375 223.076569 5533.984375 224.164078 4653.335449 224.20166 6232.532227 225.057251 14886.950195 225.148239 4523.535156 226.178787 4605.508301 227.072525 43362.199219 231.173676 17470.152344 232.178009 5228.324707 233.189713 302696.3125 234.19339 48614.730469 238.216507 8353.599609 240.194794 4673.002441 241.088806 21216.724609 242.176346 4474.448242 245.226349 4396.813965 247.241943 36712.652344 248.244888 6700.367676 249.220245 7035.490234 250.178909 5591.389648 251.200394 26689.861328 254.174576 15775.048828 255.104156 6747.426758 261.219666 5433.227051 264.195007 17106.009766 265.225616 6216.873535 265.252289 116344.125 266.255737 27673.101562 268.190155 15037.566406 269.225952 5915.35498 275.198853 4359.279785 277.216431 16422.429688 278.213837 5413.121582 282.206085 74647.109375 283.207947 9076.217773 287.236542 4631.802246 292.197235 4955.995117 293.210724 120256.328125 294.212616 8670.987305 295.22699 7944.537598 296.220978 42349.234375 297.222534 7700.362305 310.234283 5633.214844 327.928619 3971.70874 330.080597 4241.60498 332.256348 4540.944824 352.177795 3595.563232 353.235046 27429.261719 353.272034 3848.687256 366.297455 17572.570312 368.316223 5153.771484 371.161957 186903.25 372.165619 49419.828125 373.161224 7440.589355 376.258423 4097.513672 394.292511 20935.994141 395.294952 9361.459961 411.284851 5523.538086 412.305328 105506.101562 413.314453 31752.525391 414.311401 17387.326172 END IONS BEGIN IONS TITLE=CCMSLIB00016341090 PEPMASS=412.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Citrulline-C16:1 (delta mass:236.2135) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C22H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(26)25-19(21(27)28)16-15-18-24-22(23)29/h14,17,19H,2-13,15-16,18H2,1H3,(H,25,26)(H,27,28)(H3,23,24,29)/t19-/m0/s1 INCHIAUX=ZYYKAGASDAQBEN-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341090 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341090 SCANS=2685 75.842804 1997.838257 75.919235 2386.222168 77.039032 2487.348389 79.054825 68130.09375 80.058205 3197.713867 81.070442 255654.625 82.0737 19041.832031 83.049767 13771.240234 83.086075 150182.875 84.044968 2509.202881 84.08149 27365.048828 84.08931 13869.099609 85.028816 2324.94043 85.065437 18106.929688 85.10173 17548.431641 86.060493 15189.222656 86.105469 2584.279297 87.092339 3909.899414 89.060043 11103.003906 90.063622 2407.104004 91.054573 15061.69043 93.070328 129576.546875 94.073677 12702.001953 95.049477 25832.001953 95.085945 187186.875 96.044731 9784.644531 96.089348 13373.619141 97.065247 70350.875 97.075958 19981.195312 97.101524 118047.703125 98.059998 4533.59375 98.105156 11258.323242 99.044548 28915.927734 99.08078 23207.433594 105.033791 24253.964844 105.070328 20897.789062 107.049652 2637.121338 107.085854 141831.3125 107.411041 2480.944092 108.089386 10378.612305 109.065071 15618.817383 109.101463 140080.953125 110.10463 10486.149414 111.04438 3586.780273 111.080688 81918.195312 111.117081 36536.410156 112.083878 4740.349121 113.071182 807590.4375 113.096313 14818.584961 114.055161 230253.484375 114.074333 41640.222656 115.058594 9511.475586 115.074654 12797.786133 115.086777 405873.59375 115.111877 11260.131836 116.070763 53233.910156 116.082771 2436.942383 116.090523 19118.103516 116.865372 2418.586182 117.069313 2279.637695 119.085892 22029.058594 121.065529 3629.307861 121.101326 447045.625 122.104668 41773.90625 123.080368 16546.453125 123.109245 4079.437256 123.116936 118963.476562 124.112251 2712.392578 124.120369 13367.25 125.059776 4671.220703 125.096191 48702.679688 125.132828 4060.903076 126.099571 3164.761719 127.075424 5072.320801 127.111877 15930.938477 129.102158 4575.184082 130.050125 2385.847168 130.086838 2822.521484 130.097321 3339.285645 131.08551 4706.460449 133.065048 7861.86377 133.085312 8251.641602 133.101334 24749.1875 135.080582 9611.4375 135.116806 327785.28125 136.120163 42273.167969 137.0961 11909.453125 137.132431 83330.453125 138.135864 8746.871094 139.075455 9684.060547 139.111496 19468.220703 141.065674 34538.859375 141.090454 3437.671875 141.127701 20750.298828 142.049713 16742.046875 142.086441 4972.591797 143.106598 4041.345215 144.684296 2190.392578 145.101303 9626.150391 147.079788 4948.637207 147.116455 13206.396484 149.048279 4752.041016 149.059692 80972.992188 149.096085 14567.339844 149.132324 115033.992188 150.062607 4838.683105 150.135925 13917.770508 151.075912 2757.749268 151.111816 13573.65625 151.147751 10268.168945 152.142441 4254.69043 153.090851 9232.750977 153.127396 5189.745605 155.105698 7257.280273 155.14386 4466.686035 157.100891 5375.820312 158.092697 18493.994141 158.58403 2184.337646 159.076355 2222742.25 160.080063 170954.546875 161.081299 12098.188477 161.095444 2745.572754 161.132797 9551.793945 163.075592 2416.976074 163.111755 13278.05957 163.147995 43734.726562 164.150864 2900.114502 165.090652 9489.65332 165.128784 3372.570312 166.159286 4867.23291 167.106476 4028.059326 169.122345 2999.360352 171.115936 3831.95166 173.132111 3846.593994 175.111359 3758.446533 175.149261 3146.60791 176.102936 34266.53125 177.163574 17399.181641 179.106598 5021.322266 180.174561 3946.160645 181.122284 4169.25293 183.1017 3611.231201 183.11618 2960.174316 185.131607 4113.205078 187.107666 59540.820312 188.111786 4916.379883 189.126984 3172.614746 189.162994 3111.405518 191.142609 2696.311035 191.17926 4483.999023 193.122742 4917.373535 193.158585 2487.730713 195.101517 3289.547119 201.164185 2826.934326 203.128113 2712.537842 205.122482 5511.026855 209.117828 5584.750488 209.152771 3292.419434 215.14212 3174.779785 217.194214 3237.268799 219.210526 261213.90625 220.213959 59906.523438 221.15419 3458.507324 223.133499 9369.950195 225.183563 2855.786865 229.142776 53603.328125 230.146851 4731.713379 236.236557 17140.447266 237.220886 116321.320312 237.243958 4453.967285 238.224564 25372.373047 252.234039 2623.8479 254.247696 17206.960938 277.217224 2527.186035 278.220795 2934.241211 295.227051 2235.287842 303.196075 2316.880615 311.228912 3055.43457 333.290619 10107.030273 349.249146 2824.752686 349.285675 17185.041016 350.291412 3422.19458 351.301208 34567.109375 352.301788 11564.010742 359.258057 2782.477539 369.309631 2997.423584 377.27829 32645.773438 378.284515 9087.354492 395.290009 990464.6875 396.293152 325580.8125 397.296295 31155.703125 411.270844 4295.922852 411.360199 4513.645996 412.363403 4757.694824 413.266846 20826.783203 413.349518 40521.441406 414.265686 5398.94873 414.35199 4612.365234 END IONS BEGIN IONS TITLE=CCMSLIB00016341091 PEPMASS=412.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Citrulline-C16:1 (delta mass:236.2144) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C22H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(26)25-19(21(27)28)16-15-18-24-22(23)29/h14,17,19H,2-13,15-16,18H2,1H3,(H,25,26)(H,27,28)(H3,23,24,29)/t19-/m0/s1 INCHIAUX=ZYYKAGASDAQBEN-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341091 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341091 SCANS=2686 84.082344 152.0 113.071205 144.0 114.056107 80.0 129.101318 113.0 130.089844 85.0 135.114288 100.0 147.113266 140.0 159.075882 499.0 411.365845 117.0 412.254761 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341092 PEPMASS=412.379 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C19:0 (delta mass:280.2769) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C25H49NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)26-23(25(28)29)21-22(2)3/h22-23H,4-21H2,1-3H3,(H,26,27)(H,28,29) INCHIAUX=TWIRWXIKJKYLMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341092 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341092 SCANS=2687 74.252991 0.0 74.253601 0.0 74.254204 0.0 86.091209 0.0 86.091972 0.0 86.092728 0.0 86.093483 0.0 86.097275 32649.849609 86.10186 0.0 86.102615 0.0 86.103371 0.0 86.104134 0.0 87.915474 0.0 87.91626 0.0 87.917038 0.0 87.920166 2545.595459 87.923271 0.0 87.924057 0.0 87.924835 0.0 91.91922 0.0 91.920052 0.0 91.920891 0.0 91.921722 0.0 91.922562 0.0 91.923393 0.0 91.924232 0.0 91.925072 0.0 91.925903 0.0 91.926727 0.0 91.927559 0.0 91.928398 0.0 91.929237 0.0 94.41481 0.0 94.41568 0.0 94.41655 0.0 94.420029 2647.515869 94.423508 0.0 94.424377 0.0 94.425247 0.0 95.081406 0.0 95.082283 0.0 95.08316 0.0 95.086678 2934.442871 95.090126 0.0 95.091003 0.0 95.091881 0.0 107.816628 0.0 107.817688 0.0 107.818748 0.0 107.822998 2559.47168 107.827164 0.0 107.828224 0.0 107.829292 0.0 122.090286 0.0 122.091568 0.0 122.09285 0.0 122.097969 3480.009277 122.10305 0.0 122.104332 0.0 122.105614 0.0 127.847374 0.0 127.848747 0.0 127.850121 0.0 127.855606 2568.387939 127.859589 0.0 127.860954 0.0 127.862328 0.0 132.091095 0.0 132.092529 0.0 132.093964 0.0 132.095413 0.0 132.102615 28903.966797 132.111343 0.0 132.112793 0.0 132.114227 0.0 132.115662 0.0 162.577316 0.0 162.579285 0.0 162.581253 0.0 162.589127 2865.618164 162.597107 0.0 162.599075 0.0 162.601028 0.0 174.137268 0.0 174.13945 0.0 174.141617 0.0 174.150345 3797.567627 174.159058 0.0 174.16124 0.0 174.163422 0.0 175.949524 0.0 175.951736 0.0 175.953949 0.0 175.962799 2892.802002 175.972076 0.0 175.974289 0.0 175.976501 0.0 324.292725 0.0 324.298279 0.0 324.303802 0.0 324.325958 3599.365234 324.348206 0.0 324.353729 0.0 324.359283 0.0 352.290863 0.0 352.29715 0.0 352.303406 0.0 352.328491 3326.80249 352.353668 0.0 352.359955 0.0 352.366211 0.0 370.288208 0.0 370.294983 0.0 370.301727 0.0 370.335541 9790.180664 370.369324 0.0 370.376099 0.0 370.382843 0.0 377.300415 0.0 377.307373 0.0 377.314331 0.0 377.349091 4013.335205 377.376984 0.0 377.383942 0.0 377.3909 0.0 394.272095 0.0 394.27951 0.0 394.286957 0.0 394.324066 11515.616211 394.361206 0.0 394.368652 0.0 394.376068 0.0 412.121307 0.0 412.129242 0.0 412.137177 0.0 412.176849 3612.614014 412.208618 0.0 412.216553 0.0 412.224487 0.0 412.272125 0.0 412.28006 0.0 412.287994 0.0 412.295959 0.0 412.335663 30266.341797 412.407135 5764.270508 412.438934 0.0 412.446869 0.0 412.454803 0.0 444.443237 0.0 444.452118 0.0 444.460999 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341093 PEPMASS=413.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate N-acetylornithine-C16:0 (delta mass:238.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C23H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(27)24-19-16-17-21(23(28)29)25-20(2)26/h21H,3-19H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t21-/m0/s1 INCHIAUX=ZJXCRIOGJUUMNY-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341093 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341093 SCANS=2688 50.266376 1076.228882 55.054844 6618.736328 57.070465 23825.394531 58.073841 1562.997192 59.049633 1050.704224 67.054642 12676.25293 69.070358 16415.804688 70.065567 312603.28125 70.730591 1164.672729 71.049446 9388.977539 71.068962 13349.638672 71.085999 26954.664062 72.081055 1244.808228 73.065216 2019.589233 75.898712 1086.283203 79.054649 7170.01416 81.042267 1220.45874 81.070145 26901.197266 83.049461 5439.062012 83.060547 2244.91333 83.085907 16531.048828 84.044533 6535.608398 85.028748 2057.594727 85.048286 1173.748291 85.065025 8750.795898 85.101341 7155.518066 87.044159 2166.352295 89.060127 12070.9375 89.697929 1360.53894 90.232086 1232.993042 91.054489 5209.623047 93.069984 13518.167969 95.049393 9236.220703 95.085716 30663.78125 96.089233 1417.981934 97.065102 14738.732422 97.101479 12305.498047 98.060265 9106.800781 99.044342 6821.035156 99.080559 14289.19043 101.059776 2032.05603 105.070374 7347.987305 107.085556 16227.53418 109.064674 2181.287842 109.101418 21158.59375 111.080833 6764.323242 111.117073 3047.786865 112.07592 578247.9375 113.060158 2081.697021 113.071648 2986.072266 113.079163 35432.824219 113.096275 1784.297974 115.075249 5808.280273 115.086815 55674.390625 116.070648 18943.822266 116.090317 1755.737061 117.070374 1532.051758 119.085678 8038.175293 121.065102 4749.163086 121.101257 11683.852539 123.080475 7562.77002 123.117065 8460.473633 125.096298 12087.682617 127.075539 2937.30542 127.111916 9034.079102 129.06601 8527.113281 129.102493 66338.390625 130.050232 20092.517578 130.106003 4732.921387 131.053482 5382.088379 131.085938 5660.206055 133.086151 6429.318359 133.101715 8678.770508 135.080795 7748.540039 135.117126 9549.078125 136.120117 2058.246582 137.096481 5198.701172 137.132965 5210.961914 139.075333 2274.085449 139.112 2982.233887 141.091156 5225.242676 141.127655 2772.068848 143.1064 1544.059082 145.101654 5410.524414 147.076981 7266.076172 147.117264 7339.110352 148.08049 1285.827393 149.096466 2453.187012 149.132828 9294.810547 151.11235 6810.246094 151.148865 1856.291382 153.091431 1278.009644 155.010925 3008.128418 155.10733 2629.047119 157.097549 18430.304688 158.081177 2118.863281 158.10347 1662.591553 159.076645 2535.340332 159.117142 6219.34668 160.121628 1179.589844 161.096085 1416.529053 161.132874 3006.811035 163.112778 5469.644531 163.148605 1223.445679 165.09198 2196.649902 165.127975 2327.965576 167.106949 1556.333984 169.12262 1301.293701 173.132675 2107.14502 175.108124 349996.5625 176.111801 28523.492188 179.107224 1992.563477 179.144058 1491.965576 183.139023 1808.524292 187.14859 2379.852295 189.113144 6720.254883 189.165207 1411.476318 191.144714 1643.614014 193.12117 1249.618042 201.148499 2265.398682 203.107178 1258.710205 203.140182 5002.973145 209.117783 3006.423096 217.19516 1610.732178 225.185547 1340.00354 231.139435 1602.164185 263.200958 11388.03125 271.154694 5922.979004 281.084534 1245.494751 281.212006 6747.905762 285.169952 2635.008789 295.229095 1589.185425 335.308105 6619.343262 336.902679 1322.508301 345.23761 15782.459961 347.260345 1493.37915 353.316376 19331.896484 354.316956 6169.8125 361.276337 2218.048096 371.164764 7650.923828 372.165741 2111.312988 391.143707 1712.634277 394.356689 2145.842285 395.284088 2375.179199 395.327606 16541.378906 396.331635 1977.797852 412.368958 2341.688477 413.288544 185262.34375 413.339386 20165.777344 414.291962 49236.3125 414.341492 6305.138184 END IONS BEGIN IONS TITLE=CCMSLIB00016341094 PEPMASS=413.349 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C16:0 (delta mass:238.23) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C22H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(27)26-19(21(28)29)16-15-18-25-22(23)24/h19H,2-18H2,1H3,(H,26,27)(H,28,29)(H4,23,24,25) INCHIAUX=DENIQPHQUIGDJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341094 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341094 SCANS=2689 53.688259 11480.428711 55.054878 31520.763672 57.070423 163033.578125 58.249973 11634.40332 59.147858 11151.344727 60.053043 19165.326172 60.056107 389595.03125 60.354275 19058.572266 60.356796 13329.638672 67.054626 61955.050781 69.070229 92113.328125 70.065483 1818143.0 71.049507 149697.5625 71.085907 136455.25 72.081123 192730.703125 72.786484 18663.169922 74.02401 44716.21875 81.070091 146598.96875 83.085808 110178.304688 83.558777 11962.470703 85.101433 76512.625 88.07592 76827.039062 91.888222 17703.939453 95.060455 90785.335938 95.085617 212945.765625 97.07605 99080.132812 97.101288 82840.65625 98.060036 21244.519531 103.333206 26244.039062 103.339096 26152.296875 109.101234 136394.984375 111.116806 21041.976562 112.087021 959099.3125 113.071045 232486.75 114.102722 277200.59375 115.086685 991968.75 116.070686 1430380.0 116.634903 13885.220703 123.11705 47944.871094 130.097672 256813.03125 133.09726 46429.273438 137.132889 24819.492188 140.082169 33704.097656 141.065842 66574.445312 157.108536 126780.859375 158.092575 3127533.75 159.07663 62791.777344 175.11911 1755679.875 202.455582 18469.802734 238.253235 15881.109375 256.263367 184342.234375 294.774445 13663.21875 299.675568 17168.302734 301.171539 20800.992188 308.296204 22607.349609 309.325531 16752.953125 310.311249 88863.960938 314.174316 20502.666016 334.921387 13203.737305 335.305847 41561.664062 350.316833 53706.339844 352.33255 23686.404297 353.3172 248753.5 354.300598 929685.125 371.326599 16054.314453 395.337982 127740.515625 396.268219 16483.568359 396.322418 838894.0 413.238617 38951.628906 413.258942 130157.515625 413.34906 8645873.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341095 PEPMASS=413.354 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C17:0 (delta mass:252.2466) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C27H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27(30)28-22-21-24-23-29-26-19-17-16-18-25(24)26/h16-19,23,29H,2-15,20-22H2,1H3,(H,28,30) INCHIAUX=OPWRODKDBZEVLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341095 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341095 SCANS=2690 81.070068 7736.574707 82.074013 2474.354736 95.08548 6473.730469 97.101616 3416.631592 109.101082 4639.902344 112.146133 2658.638184 117.069824 8082.772461 118.363228 2784.885742 130.361389 2489.155762 143.042694 2622.64502 143.073196 7037.725586 144.080933 1263202.0 161.107529 111892.96875 172.075897 5850.534668 270.279144 17961.216797 296.293762 4667.320801 304.791443 2733.196777 337.286926 2731.540527 374.696991 2826.493652 396.325836 51357.226562 413.306305 145912.46875 413.354462 66229.140625 438.525024 2610.308838 END IONS BEGIN IONS TITLE=CCMSLIB00016341096 PEPMASS=413.375 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C18:0 (delta mass:266.2617) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C24H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h22H,2-21,25H2,1H3,(H,26,27)(H,28,29) INCHIAUX=VWYVABSAUVXYNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341096 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341096 SCANS=2691 70.065788 1667.692993 71.049652 2220.437012 71.085922 7770.113281 73.065079 1446.43811 77.397324 1350.010986 79.054619 7251.52832 81.06546 1780.954468 81.070175 30380.216797 83.049377 3082.823242 83.085785 11910.344727 83.459839 1656.115479 84.081055 202275.828125 85.064735 3072.611328 85.101189 4730.058105 91.054436 4098.022461 93.069908 11479.642578 95.049202 2735.92627 95.079628 2049.857178 95.085716 36626.296875 97.064995 4563.351074 97.101357 13782.972656 99.044174 1927.303223 99.080643 2866.220459 101.107521 3142.114014 105.070152 10768.518555 107.049133 1635.853516 107.085648 15714.700195 109.065155 1613.000488 109.101341 26471.085938 111.044167 2779.312744 111.116928 6532.494629 112.076431 1799.263794 115.07534 3469.488281 117.070396 2001.66748 119.085823 7027.058105 121.064774 4697.604004 121.101135 9866.852539 123.04203 4405.978027 123.080666 18979.705078 123.117119 11394.71582 125.09655 4233.955566 125.132706 2394.872314 129.069916 1897.43042 129.102463 81683.265625 130.086487 59930.914062 130.096283 3159.978271 131.085526 7712.227051 133.101532 6222.274414 135.081116 10703.416016 135.117325 5617.833496 137.059769 2613.13623 137.097 2197.858398 137.133224 2328.803467 139.112946 1822.992798 143.0858 10315.777344 145.10144 12276.297852 147.11293 27588.445312 149.096054 10253.023438 149.133118 6532.375488 150.100235 4830.20752 151.075653 247089.578125 151.148773 1875.7948 155.086243 2965.682617 157.101471 8990.727539 159.08165 4024.427246 159.117569 6742.151855 161.096603 3061.810791 161.133499 2455.474121 162.067734 1873.420776 163.076096 2984.444824 163.111923 7822.896973 165.091599 15827.664062 169.102142 3957.993652 171.118103 4465.043945 173.095596 7590.414062 173.133438 4672.438965 175.07695 5584.992676 175.112717 6313.720703 175.149139 2332.46875 176.084442 4105.484863 177.09137 51535.914062 177.127563 1982.067017 181.123184 2437.798828 183.117767 3769.409668 185.133453 4021.386719 187.113358 4228.057129 187.149231 3339.314209 188.083603 1953.593628 189.091064 13490.294922 189.128082 3424.211426 191.106918 92968.359375 193.195679 2212.505615 195.118683 2483.284424 199.149475 2079.17749 203.106766 17087.912109 205.12294 27680.5 209.079803 3998.465088 209.133774 2127.644043 211.150406 2038.169678 213.165771 3017.191895 215.145752 1953.274048 217.122223 13773.646484 219.140717 1700.002441 227.180695 1931.882202 229.159821 1789.359009 231.140732 5524.662109 231.177017 1908.595703 241.197144 1958.090942 245.155136 4069.288086 249.262619 1713.329224 251.180344 8515.733398 253.197464 2172.858154 269.19104 16741.675781 271.208618 3585.189697 275.276794 3561.134521 281.228455 3255.09668 287.203278 3189.584229 299.241486 6732.982422 331.265625 1668.651978 336.938721 1960.950684 350.347992 2210.109863 377.359283 2944.539307 385.310852 18022.400391 395.299194 14498.543945 395.337463 9003.390625 396.294983 7257.569824 396.34848 2394.733887 413.224182 4227.662598 413.308533 8694.693359 413.382935 73169.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016341097 PEPMASS=414.13 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutathione-C7:3 (delta mass:106.0394) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=C=CC=CC=CC(=O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C17H23N3O7S/c1-2-3-4-5-6-13(21)19-11(17(26)27)7-8-14(22)20-12(10-28)16(25)18-9-15(23)24/h2-6,11-12,28H,1,7-10H2,(H,18,25)(H,19,21)(H,20,22)(H,23,24)(H,26,27) INCHIAUX=LDUQWIWFTPVBOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341097 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341097 SCANS=2692 76.021255 4119656.5 76.038757 118370.453125 79.053879 38945.253906 84.043892 435389.5625 86.472847 13907.74707 86.989616 56428.785156 88.021126 34276.875 88.038734 15692.384766 91.389923 16185.660156 94.733406 17254.585938 95.048431 61584.164062 99.047935 21237.318359 99.054352 26557.46875 105.724564 16836.640625 107.048424 7960522.5 109.53653 15315.643555 116.015709 829039.25 116.063156 22971.556641 129.064606 68863.40625 130.048965 845501.25 142.031235 287843.65625 144.010437 1161337.0 145.059402 42130.863281 146.026321 37348.5 151.052673 26203.197266 161.037827 18116.591797 162.020889 6126834.5 170.025955 319220.4375 179.047272 12739500.0 182.062164 785381.3125 182.078445 31094.292969 187.051865 178656.921875 188.035736 26817.822266 199.052002 50448.128906 199.069153 16477.125 205.063644 27835.753906 205.55986 20247.251953 215.046982 318365.3125 216.031906 89808.34375 227.048569 38798.476562 233.057587 2569933.5 238.079193 20447.572266 245.057358 478553.59375 268.061462 59055.714844 272.067841 39984.035156 273.052338 28268.300781 285.088409 532736.8125 290.077728 120811.734375 291.033661 23797.923828 291.062439 254020.40625 308.088959 2743813.5 321.086853 26884.314453 339.098206 213548.5625 396.117859 29692.574219 397.106201 24602.335938 414.13028 274237.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016341098 PEPMASS=414.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutathione-C7:3 (delta mass:106.0489) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=C=CC=CC=CC(=O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C17H23N3O7S/c1-2-3-4-5-6-13(21)19-11(17(26)27)7-8-14(22)20-12(10-28)16(25)18-9-15(23)24/h2-6,11-12,28H,1,7-10H2,(H,18,25)(H,19,21)(H,20,22)(H,23,24)(H,26,27) INCHIAUX=LDUQWIWFTPVBOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341098 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341098 SCANS=2693 76.021828 122546.632812 81.033531 1981.123047 84.044655 11376.93457 85.02858 32419.847656 86.181419 1850.102905 91.038818 2071.295654 97.02845 29278.0625 107.049156 243129.453125 111.339676 1758.991943 114.043884 1846.254883 115.039162 22257.414062 116.016411 25920.720703 127.039047 23367.099609 130.049866 24012.158203 131.070267 3165.108887 133.049255 19064.748047 137.023514 14206.478516 142.032425 10858.145508 144.011414 33628.96875 144.06604 2544.798584 145.049667 19612.871094 150.077026 2013.766724 160.874542 1733.628174 162.022064 175619.125 163.059784 2108.474854 166.122406 2586.735596 170.026978 7481.442383 170.277771 1988.775391 175.042786 2544.700684 176.691559 1797.23584 178.485352 1870.237915 179.048569 333137.6875 182.063629 23506.417969 187.05397 3737.281982 188.14447 1827.461792 202.295197 2039.749634 215.048813 8762.716797 227.04953 2316.508545 231.186737 1802.319336 233.059265 63054.714844 233.081039 3476.592529 234.148941 3344.927734 245.059143 11332.973633 248.19162 1823.912354 252.121567 2387.914307 252.159454 9491.425781 259.081116 2979.689697 285.090057 12387.561523 291.064301 4004.753906 295.101135 2230.057373 308.090759 54913.25 414.133911 2937.915771 END IONS BEGIN IONS TITLE=CCMSLIB00016341099 PEPMASS=414.303 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C18:1 (delta mass:264.245) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C23H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)24-21(23(26)27)19-20-28-2/h17-18,21H,3-16,19-20H2,1-2H3,(H,24,25)(H,26,27) INCHIAUX=FYYCCBLIHICLRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341099 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341099 SCANS=2694 53.038918 12957.334961 55.018307 8360.177734 55.054573 428823.0625 55.353966 5814.516602 56.049793 4172982.5 57.033745 35965.324219 57.070137 146114.71875 58.065392 6368.727539 58.995251 8475.026367 61.010883 1681556.25 65.038834 8723.792969 67.054359 483812.09375 69.069977 524198.875 70.065216 12128.710938 71.049248 11016.522461 71.085487 63481.441406 72.080803 7349.015625 74.023682 89153.28125 74.060104 137253.328125 75.026314 12969.035156 79.054245 184229.578125 81.069923 446538.5 83.085526 348250.21875 84.04438 66970.421875 85.010475 11652.271484 85.028473 69106.273438 85.064774 15488.740234 85.101151 25583.068359 86.096214 7245.163574 87.026329 268773.28125 89.041733 7819.165527 90.008354 7191.171387 90.054977 14547.359375 90.364944 6314.712402 91.05407 34085.039062 93.064262 12120.499023 93.069931 277463.4375 95.085548 430638.75 97.064651 33372.480469 97.095245 11745.958008 97.101112 175255.625 99.080452 12317.112305 102.055008 648302.5 104.052826 6124143.0 104.984741 6487.051758 105.000206 7589.876465 105.036888 33100.851562 105.056129 8794.075195 105.069801 11770.449219 106.048698 32444.660156 107.085495 137253.796875 109.101219 166439.359375 111.080444 28718.34375 111.116669 40559.410156 112.075966 6135.339844 119.084961 7304.51416 120.080788 12233.90918 121.10125 224842.71875 123.116318 45590.039062 133.031799 3404849.25 135.027206 25569.048828 135.116776 178223.46875 137.132431 9282.174805 140.143387 7966.984863 149.132614 40493.746094 150.058334 8466331.0 151.061859 7068.026367 151.148026 10897.399414 152.053787 52245.394531 163.147583 6866.72998 247.242477 55747.363281 262.213165 6466.994141 265.252594 99875.242188 290.28363 9288.198242 292.262817 34903.117188 297.297089 8271.873047 320.294617 192642.75 352.247314 6531.82666 366.300079 1152912.75 368.298157 169720.28125 396.293976 45235.742188 414.302368 342470.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016341100 PEPMASS=414.305 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C18:1 (delta mass:264.2466) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C23H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)24-21(23(26)27)19-20-28-2/h17-18,21H,3-16,19-20H2,1-2H3,(H,24,25)(H,26,27) INCHIAUX=FYYCCBLIHICLRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341100 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341100 SCANS=2695 72.365753 1220.628174 74.060478 1541.190918 78.073418 1220.04248 80.948296 5810.388672 81.070335 3975.790039 83.085884 3630.340576 87.026558 2049.983398 90.977226 3175.545898 93.070389 2451.397217 95.0858 4739.092285 97.101868 2127.235596 102.054916 3918.719238 104.053131 46309.054688 109.10154 1759.979004 119.085999 8775.526367 121.101685 2653.425537 133.032181 26333.744141 135.117477 2767.243408 150.058762 57032.53125 151.075882 6182.610352 152.080551 1475.936523 163.148422 2070.24707 220.935577 3493.25415 238.442078 1578.903809 288.921692 2990.14917 343.997742 1273.56311 366.301361 8300.47168 368.300232 1822.9021 414.349243 3592.168457 END IONS BEGIN IONS TITLE=CCMSLIB00016341101 PEPMASS=414.321 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C18:0 (delta mass:266.2606) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C23H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29) INCHIAUX=ATFFFUXLAJBBDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341101 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341101 SCANS=2696 79.054848 56041.585938 80.058426 9557.923828 81.070435 383583.5625 81.698364 7032.07666 82.0737 34627.882812 83.086044 239798.5 84.044899 4005728.5 84.089371 12100.368164 85.028908 74912.507812 85.042374 16450.837891 85.048088 182673.453125 85.065186 10252.772461 85.101616 295877.40625 85.156891 7032.178711 86.104988 29977.599609 89.060097 95342.773438 90.520851 7083.541504 91.054596 29019.888672 93.070366 101991.617188 93.220131 8413.314453 94.073677 12475.8125 95.085892 613343.5 96.089226 56204.9375 97.101509 275642.03125 98.104797 37077.5 99.080673 13718.05957 99.117432 10476.604492 102.055275 2697256.5 103.058678 116742.671875 105.07 17268.066406 106.536621 6522.87207 107.085762 73377.382812 108.089333 13332.240234 109.101349 361391.1875 110.104897 28761.189453 111.116966 143209.296875 114.433449 9121.770508 115.137917 10737.134766 117.091232 11320.993164 119.085464 53295.722656 121.101456 89602.03125 122.104919 17329.478516 123.116905 201065.6875 124.120346 13449.134766 125.132736 34200.816406 130.049866 8575215.0 131.033493 43277.28125 131.053406 515983.5625 132.054428 53450.808594 133.085724 51028.628906 133.101715 14568.12207 135.116592 52574.222656 136.119949 9599.93457 137.132309 95177.125 138.136063 10715.87207 145.103333 8090.70166 147.117004 8592.152344 148.060257 9021472.0 149.063919 599070.0625 149.132172 45100.351562 149.532822 8212.731445 150.064133 55226.429688 150.135681 18587.861328 151.148209 32088.617188 153.163528 9817.736328 159.116669 12706.026367 161.132019 15406.382812 163.147766 18553.417969 164.151321 9402.844727 165.163391 10859.092773 170.091385 10953.553711 175.147827 14062.150391 177.112228 8384.731445 177.16362 16631.46875 179.179306 9959.082031 205.194336 7782.80957 217.194748 9831.455078 219.209396 7505.693359 231.439285 7592.655273 233.22551 51136.507812 234.229431 46159.503906 235.205795 26610.277344 242.346375 8553.431641 250.261292 11908.115234 267.267944 123463.90625 268.271118 43728.265625 279.22998 14002.038086 335.746124 9383.041016 368.313965 10351.566406 396.311249 14185.19043 396.417877 45159.738281 397.308838 13042.683594 397.421417 8528.044922 413.284302 78020.367188 414.286194 76784.585938 414.333221 63396.488281 414.429108 10165.524414 415.3237 42451.988281 END IONS BEGIN IONS TITLE=CCMSLIB00016341102 PEPMASS=414.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Citrulline-C16:0 (delta mass:238.2302) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C22H43N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(26)25-19(21(27)28)16-15-18-24-22(23)29/h19H,2-18H2,1H3,(H,25,26)(H,27,28)(H3,23,24,29)/t19-/m0/s1 INCHIAUX=YOPHBIOXOBEKCU-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341102 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341102 SCANS=2697 55.054848 10556.139648 57.070427 42487.707031 57.073067 3942.99292 67.054771 23263.705078 69.07029 36857.5 70.059875 4359.275391 70.065491 234722.375 71.085861 31820.066406 76.601425 2923.280518 81.070068 65880.046875 83.085762 57168.320312 85.101257 24868.765625 86.060127 19317.074219 89.41983 2596.494385 91.889885 4997.225586 92.974991 2544.607422 95.079361 4527.438965 95.085609 94163.054688 97.075882 7701.327148 97.101219 33907.847656 97.106064 2909.28418 109.101288 53888.039062 111.116783 19199.109375 113.062759 4089.348389 113.071014 270548.25 114.055107 92139.445312 115.086723 166058.140625 116.070854 15102.525391 119.085365 13189.981445 123.116852 31083.320312 125.132507 7464.923828 131.081528 6105.652832 135.081207 3864.855225 137.132278 18528.792969 141.066177 17286.669922 142.050323 4862.04248 151.148529 9883.182617 153.700729 2626.793213 154.775085 2682.989746 158.092941 4958.719238 159.076614 927523.125 165.16452 3521.602051 176.103226 10510.076172 186.199799 2877.691406 221.226028 6098.719238 238.253204 8985.541992 239.236816 2765.125732 242.091415 2686.360352 256.263947 25440.623047 322.275696 3057.690186 325.768005 3373.796387 335.306305 4542.167969 349.725067 2746.039307 353.31662 23036.798828 379.295135 12387.107422 397.306427 185049.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016341103 PEPMASS=414.373 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C20:1 (delta mass:292.277) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC=CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C28H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(30)29-26-25-27-22-19-18-20-23-27/h18-24H,2-17,25-26H2,1H3,(H,29,30) INCHIAUX=IRVWPGMWWUWMCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341103 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341103 SCANS=2698 69.071518 146.0 79.053268 92.0 81.070297 320.0 83.087105 244.0 86.097946 131.0 93.069534 170.0 95.084877 403.0 97.102425 195.0 103.05426 243.0 105.070091 17094.0 106.042953 98.0 106.072884 1451.0 107.085335 311.0 109.102432 293.0 111.077843 142.0 111.115959 150.0 120.079628 91.0 121.100891 188.0 122.096146 5412.0 123.100143 396.0 125.095482 98.0 130.063019 112.0 135.091888 301.0 135.117554 383.0 137.132721 161.0 142.122101 85.0 145.101059 102.0 146.119064 177.0 148.07634 908.0 149.076187 157.0 149.132339 233.0 151.076035 555.0 153.052216 94.0 154.160553 145.0 161.132294 121.0 163.144958 133.0 165.093491 249.0 165.161072 77.0 176.1138 109.0 177.092163 114.0 190.12381 506.0 191.106873 170.0 204.138138 601.0 205.121536 208.0 218.156647 516.0 219.137817 114.0 232.170731 421.0 246.185349 258.0 257.224731 80.0 260.200775 189.0 274.218231 162.0 275.275879 162.0 288.232147 135.0 292.262695 163.0 293.277344 102.0 302.245453 132.0 303.255676 86.0 310.308289 89.0 316.267151 161.0 330.279022 88.0 336.326202 114.0 344.293152 203.0 358.314606 115.0 394.403809 572.0 395.413025 116.0 397.387024 109.0 413.34259 129.0 414.372864 11087.0 415.24234 109.0 415.377563 3114.0 416.379517 564.0 417.390808 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341104 PEPMASS=415.296 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C14:0 (delta mass:210.1987) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C25H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-17-24(28)27-23(25(29)30)18-20-19-26-22-16-14-13-15-21(20)22/h13-16,19,23,26H,2-12,17-18H2,1H3,(H,27,28)(H,29,30) INCHIAUX=KSOVUNXWDVTTAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341104 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341104 SCANS=2699 57.311245 982.996887 65.152756 967.812683 67.643631 1164.274658 69.535408 1083.111206 97.020119 1147.146729 113.899246 1077.624512 116.861534 1063.393311 119.085236 1768.256958 123.079742 1239.425537 146.059677 1830.406738 146.070419 1140.319458 159.091431 10204.305664 163.965591 1262.272705 169.115845 1226.972534 173.169586 1261.228638 177.831894 1516.727051 188.070358 21774.1875 193.450485 1193.431152 205.096756 8021.261719 273.144135 1071.77124 333.948303 1226.828857 425.510071 1655.620239 END IONS BEGIN IONS TITLE=CCMSLIB00016341105 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C16:0 (delta mass:238.2289) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C26H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26(30)27-19-18-22-21-28-25-17-16-23(29)20-24(22)25/h16-17,20-21,28-29H,2-15,18-19H2,1H3,(H,27,30) INCHIAUX=AKQOZSXOPVLUHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341105 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341105 SCANS=2700 109.099724 116.0 115.055916 212.0 117.056587 122.0 132.080994 641.0 133.065369 167.0 134.060043 116.0 141.055527 76.0 142.065567 178.0 143.072998 133.0 148.074036 211.0 159.066391 174.0 160.075485 27654.0 161.078827 2932.0 162.082748 227.0 177.101883 613.0 178.107498 83.0 188.067764 137.0 256.263062 285.0 282.280945 101.0 283.284637 86.0 331.20108 84.0 398.304169 1255.0 399.302002 344.0 415.332886 229.0 416.332245 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341106 PEPMASS=416.29 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C18:3 (delta mass:260.2135) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C24H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-22(24(29)30)18-21-19-25-20-26-21/h12-17,19-20,22H,2-11,18H2,1H3,(H,25,26)(H,27,28)(H,29,30) INCHIAUX=KHZBKEBPHZTMQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341106 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341106 SCANS=2701 50.960762 975.625244 52.740719 1077.644043 55.054733 4025.886475 57.034027 2088.976074 57.070316 1940.994751 62.622822 1185.604858 63.679913 1221.970581 67.054558 8161.564941 68.057907 3462.280762 69.070137 8739.972656 72.081017 1321.40686 75.044243 1283.576172 79.054359 3245.11499 81.070076 14675.535156 81.769653 1993.188599 82.052673 2348.194092 82.073387 3069.046875 83.060463 7285.014648 83.085686 5741.779785 84.088867 2037.684082 85.801788 1173.707153 86.096275 1830.471558 88.039337 1569.181763 90.054787 1962.256104 90.970436 1397.216309 91.054146 2785.56543 93.044472 6697.40625 93.069717 7033.244141 94.073303 1580.864014 95.060349 20419.068359 95.085503 18328.691406 96.088806 4690.205566 97.064888 2923.375 97.101097 4954.457031 98.059853 1544.788208 98.104599 1859.556152 99.080673 2048.603271 105.070206 2912.237793 107.085289 4274.681152 108.08876 1331.446655 109.10099 8142.55127 110.071281 530999.375 110.239044 1254.451782 112.0868 3614.063232 112.120094 1924.624756 118.086281 1650.19458 119.08551 79189.578125 120.080643 4145.092285 120.088768 42635.234375 120.097145 2680.284668 121.100838 7677.968262 122.027031 5601.139648 122.104546 4096.092285 123.080109 2183.430908 123.11657 3902.310791 131.033844 1740.999634 133.101135 3658.899414 134.10434 1864.978271 135.116653 3155.108887 136.12001 1893.445923 138.065857 1996.978394 145.101044 1155.631836 147.116776 2069.785645 148.120895 1821.216431 151.112518 1405.283081 156.076782 398355.625 159.116425 1911.838501 161.132553 2628.283691 162.13562 2722.075439 166.08519 1868.160034 174.135117 1675.054199 175.074936 1590.825928 175.148132 1609.167236 176.079041 1798.92627 178.167267 1366.350342 217.086197 18121.080078 218.089233 18334.355469 248.145691 1319.941895 273.148529 6734.158203 274.151459 11691.111328 342.215515 10976.75293 360.224823 2737.214111 370.285187 28032.300781 398.275574 11679.602539 416.289764 126355.453125 437.283966 1445.686401 END IONS BEGIN IONS TITLE=CCMSLIB00016341107 PEPMASS=416.314 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C17:1 (delta mass:250.2276) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C26H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25(28)27-24(26(29)30)22-23-19-16-15-17-20-23/h15-21,24H,2-14,22H2,1H3,(H,27,28)(H,29,30) INCHIAUX=MGSPPVTXKZFYMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341107 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341107 SCANS=2702 55.054592 1102.012695 62.835705 1076.082275 94.954399 1341.57373 95.086052 1439.501953 119.085548 19898.777344 120.080795 82655.859375 120.088478 4400.638184 121.084038 2115.82251 121.099045 1203.96875 146.543091 1359.747314 149.059296 1397.20166 166.086258 62487.738281 211.449997 1129.801147 218.980881 1302.582031 231.028534 2094.394287 255.547775 1328.006226 314.20575 1443.104858 316.129242 2507.606201 416.313782 81404.4375 417.230652 4139.037109 417.315521 13598.121094 END IONS BEGIN IONS TITLE=CCMSLIB00016341108 PEPMASS=416.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C17:1 (delta mass:250.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C26H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25(28)27-24(26(29)30)22-23-19-16-15-17-20-23/h15-21,24H,2-14,22H2,1H3,(H,27,28)(H,29,30) INCHIAUX=MGSPPVTXKZFYMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341108 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341108 SCANS=2703 63.950279 1034.388306 81.070274 1111.659668 83.086288 1689.96936 88.467194 1229.530518 90.976906 1367.478027 95.08593 1731.516357 115.711311 1147.460327 119.085754 20742.306641 119.092567 1177.624512 120.081009 131514.421875 121.084648 4434.119141 138.393417 1274.634277 149.059967 2395.275391 151.965317 1126.195557 166.086578 88776.164062 166.100662 2868.227539 167.089981 2190.707031 193.124222 1204.619995 221.139389 1181.178467 309.679596 1419.473022 316.131317 1903.524536 372.508148 1312.99292 END IONS BEGIN IONS TITLE=CCMSLIB00016341109 PEPMASS=416.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C17:1 (delta mass:250.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C26H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25(28)27-24(26(29)30)22-23-19-16-15-17-20-23/h15-21,24H,2-14,22H2,1H3,(H,27,28)(H,29,30) INCHIAUX=MGSPPVTXKZFYMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341109 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341109 SCANS=2704 51.822258 1796.97168 55.05479 31152.134766 57.070381 15328.419922 57.183369 1846.783569 66.6278 1491.525391 67.05484 34176.835938 67.401566 1558.528931 69.069977 51880.425781 70.269714 1911.152222 71.085793 2675.060303 74.09684 2252.584229 78.106369 1863.344971 79.054398 20284.28125 81.070381 51426.804688 83.085991 29021.451172 90.841827 1718.248535 90.846748 3684.206299 91.054077 9833.537109 93.069839 34977.082031 95.08551 47048.027344 97.06488 3336.483887 97.101059 22271.480469 97.902962 1897.745117 103.053947 51982.660156 107.04969 14894.537109 107.08532 19444.408203 109.101204 18224.873047 111.117416 2497.988037 119.085739 32209.201172 120.080589 2501264.75 121.101669 27434.162109 123.116295 3563.790771 131.048645 59898.640625 134.097778 1972.039795 135.116669 26274.041016 137.132568 3092.929199 149.059998 44547.265625 149.132645 10308.313477 151.146301 2264.910645 163.148529 2108.658447 166.08728 1376770.25 183.66272 1888.659546 209.211014 2430.189209 230.423645 2179.988525 233.225876 9850.577148 244.627701 2254.039795 244.653107 6974.291504 251.23674 7890.000488 360.187042 7825.785156 370.309143 23644.279297 375.038483 1882.296509 416.319397 32846.113281 416.424774 11381.970703 419.138184 2004.809204 END IONS BEGIN IONS TITLE=CCMSLIB00016341110 PEPMASS=416.319 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C18:0 (delta mass:266.2605) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C23H45NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)24-21(23(26)27)19-20-28-2/h21H,3-20H2,1-2H3,(H,24,25)(H,26,27) INCHIAUX=RYUVEEZMMFRGGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341110 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341110 SCANS=2705 56.049988 39098.199219 57.070351 8781.086914 61.011101 11647.350586 67.054512 1285.7052 69.070007 1474.182373 71.085892 6450.920898 74.060341 2484.884521 76.998535 1246.450195 77.865288 1375.619385 81.069931 4417.24707 83.085594 2369.306641 85.101158 1875.432373 86.096542 1754.792114 95.085793 6547.961426 97.101357 1446.053345 102.054817 6609.407227 104.052834 132503.328125 104.165375 1450.345703 109.10154 1599.366455 119.085579 4563.597168 120.088921 2782.014893 133.031738 76147.9375 150.058304 191800.1875 280.126984 1524.107788 291.570251 1482.536865 322.310455 5602.442871 352.692657 1569.629517 368.315918 29449.875 416.221924 2080.401611 416.314789 2805.222412 417.294434 1907.222656 END IONS BEGIN IONS TITLE=CCMSLIB00016341111 PEPMASS=416.389 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C20:0 (delta mass:294.2923) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccccc1 INCHI=InChI=1S/C28H49NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(30)29-26-25-27-22-19-18-20-23-27/h18-20,22-23H,2-17,21,24-26H2,1H3,(H,29,30) INCHIAUX=NUYAFJQGMLEZCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341111 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341111 SCANS=2706 67.05648 76.0 71.087738 241.0 79.054794 413.0 81.07029 281.0 83.085846 173.0 85.102013 520.0 88.0756 187.0 93.070465 85.0 95.086502 757.0 96.088409 134.0 97.101471 110.0 103.054245 821.0 104.058739 96.0 105.070084 35256.0 106.047188 137.0 106.073586 2903.0 107.049675 315.0 107.07724 172.0 108.055275 206.0 109.065979 79.0 109.101616 637.0 110.103676 173.0 111.044022 160.0 111.078888 82.0 111.117134 166.0 113.13118 93.0 121.062584 84.0 121.101463 166.0 122.042076 102.0 122.096367 11194.0 123.07991 1320.0 123.099625 1209.0 124.084244 208.0 125.059898 123.0 131.083572 105.0 133.068649 97.0 135.079193 528.0 135.117188 209.0 137.059525 419.0 137.131409 194.0 138.067261 349.0 145.100021 233.0 146.094971 99.0 147.120071 81.0 149.055389 111.0 149.095871 348.0 149.130722 157.0 150.067734 4796.0 151.074966 28162.0 151.14888 137.0 151.199982 84.0 152.079834 3467.0 153.054825 385.0 153.081207 372.0 159.080795 178.0 159.116577 146.0 161.097122 184.0 162.068008 202.0 163.074982 571.0 163.109604 369.0 164.082886 713.0 165.061615 89.0 165.089661 955.0 166.094574 91.0 173.095886 343.0 175.075363 511.0 176.083023 287.0 177.091415 2108.0 177.134521 94.0 178.093964 179.0 187.111328 113.0 189.092102 416.0 189.125702 88.0 190.091293 77.0 191.106812 5001.0 192.109894 882.0 193.112564 95.0 193.196762 82.0 201.128922 80.0 203.10994 90.0 204.112442 104.0 205.121796 1371.0 206.126389 237.0 217.122101 89.0 218.128296 92.0 219.135712 216.0 220.144745 145.0 231.139008 134.0 294.280182 83.0 295.294128 101.0 312.326813 2161.0 313.32962 794.0 338.340698 296.0 389.359711 128.0 399.321259 84.0 413.339844 125.0 414.348572 4136.0 415.353333 1402.0 416.255432 158.0 416.388885 23787.0 417.392609 7156.0 418.290161 75.0 418.394043 1110.0 419.349945 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341112 PEPMASS=418.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C16:1 (delta mass:236.2139) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C25H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)26-23(25(29)30)20-21-16-18-22(27)19-17-21/h14-19,23,27H,2-13,20H2,1H3,(H,26,28)(H,29,30) INCHIAUX=DJASRICCRRAOEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341112 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341112 SCANS=2707 55.054688 16885.1875 56.049961 2983.941895 57.03392 1693.765991 57.070305 11451.299805 60.044827 89092.8125 62.06031 2553.114258 62.982082 2375.209961 67.054573 34185.699219 69.07019 29572.296875 71.049507 3741.355225 71.085869 5392.385742 72.081078 2601.69458 74.06028 9151.920898 74.096237 1884.714722 79.054443 17800.083984 81.070053 47397.667969 83.085602 25525.625 85.064835 3686.209229 85.101364 2537.422119 86.096466 21788.824219 88.039406 36590.804688 88.573662 1558.712036 90.290001 1696.156982 91.054161 32118.552734 93.069771 28909.203125 95.049171 3672.642578 95.085518 43868.394531 96.831375 1636.583862 97.064682 9787.456055 97.101189 20757.589844 99.080544 2905.262695 102.055 3279.468018 102.886406 1668.643799 104.968201 3165.021484 105.069916 24721.894531 106.049858 295890.6875 107.049294 3227.648682 107.085487 23040.056641 109.064857 2067.601807 109.101105 25484.472656 111.080643 4267.812012 111.116821 3991.967041 113.059624 2544.650391 113.095352 1542.229248 116.070511 3254.770264 117.069855 14016.041992 118.06488 1965.819336 119.049118 54098.195312 119.085495 21851.701172 120.065971 2215.609131 120.081154 2747.458984 121.064964 3879.091553 121.101128 36334.0 122.09626 5627.510742 122.978485 1950.716553 123.043907 67227.84375 123.080757 2469.649658 123.116798 11485.147461 126.021729 12407.268555 127.025398 3467.536377 128.017838 16179.757812 128.026093 3237.776611 129.070007 4729.598145 131.08551 23156.615234 132.101685 16204.556641 133.101074 23902.240234 134.08075 10600.71582 135.11673 33780.285156 136.075653 793161.375 137.079422 4035.923096 137.132538 7476.652832 138.091583 2528.172119 139.111374 1846.715576 141.070129 1898.946411 143.085541 6449.550293 145.101151 25908.126953 147.04393 54672.566406 147.08046 2844.303223 147.116852 15527.107422 149.095856 5306.37793 149.132339 13473.541016 155.085602 2726.523926 157.100922 9862.341797 159.116852 22934.734375 161.095978 2291.874268 161.132599 12527.223633 163.111984 2193.724121 163.147736 7588.608887 165.054596 491932.59375 168.101807 3585.874756 169.101395 4990.210938 171.116638 11839.863281 173.132233 19159.564453 175.148865 8320.356445 177.090714 2045.289795 177.163513 3592.435791 182.081116 597028.0 183.117065 3529.140869 185.132339 7723.912598 187.148376 11497.576172 189.127762 3535.418213 189.162964 10667.619141 197.131348 4278.729492 199.148315 7042.807617 201.163376 16185.180664 203.14267 2873.232666 203.178864 9564.576172 211.147675 6538.580078 213.163391 8601.980469 215.179764 13492.774414 217.160324 2385.398438 219.209961 4568.163574 225.163818 4660.941406 227.179245 3108.995605 229.194458 9061.310547 231.174423 1859.370605 237.221619 6459.22168 239.178284 3177.505615 241.19725 1587.858398 253.194565 2316.039062 269.225006 2930.722656 282.16861 2015.527832 285.222046 3754.375977 285.256958 2586.283203 287.236237 3364.21167 295.24176 13492.555664 301.217133 2307.349121 313.25235 43777.726562 324.133667 1994.243774 331.260986 2118.931152 353.318512 1630.331909 372.290009 12502.305664 373.208466 2908.142334 400.2854 6377.548828 418.232635 37486.941406 418.292297 66735.054688 419.247925 32200.322266 END IONS BEGIN IONS TITLE=CCMSLIB00016341113 PEPMASS=418.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C16:1 (delta mass:236.2139) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C25H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)26-23(25(29)30)20-21-16-18-22(27)19-17-21/h14-19,23,27H,2-13,20H2,1H3,(H,26,28)(H,29,30) INCHIAUX=DJASRICCRRAOEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341113 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341113 SCANS=2708 53.868721 1392.391602 55.373653 1570.484985 55.919678 1630.997437 66.850029 1931.812378 79.78405 1909.830811 81.609627 2027.354858 136.075806 42362.628906 165.054443 34392.425781 182.081345 34759.894531 353.200989 8194.78125 418.437531 2598.345459 439.676453 2360.689453 END IONS BEGIN IONS TITLE=CCMSLIB00016341114 PEPMASS=418.306 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C18:2 (delta mass:262.2289) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C24H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-22(24(29)30)18-21-19-25-20-26-21/h14-17,19-20,22H,2-13,18H2,1H3,(H,25,26)(H,27,28)(H,29,30) INCHIAUX=DTUIXFYVNHKYSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341114 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341114 SCANS=2709 74.253311 0.0 74.253922 0.0 74.254524 0.0 79.0494 0.0 79.050064 0.0 79.050728 0.0 79.054062 3028.099121 79.057373 0.0 79.058044 0.0 79.058708 0.0 81.039505 0.0 81.040199 0.0 81.040886 0.0 81.045044 3416.246338 81.048584 0.0 81.049271 0.0 81.049965 0.0 81.064499 0.0 81.065193 0.0 81.065887 0.0 81.070038 18125.849609 81.074112 0.0 81.074799 0.0 81.075493 0.0 81.7668 0.0 81.767502 0.0 81.768204 0.0 81.771713 2424.424316 81.774513 0.0 81.775215 0.0 81.775917 0.0 82.047348 0.0 82.048058 0.0 82.048759 0.0 82.052284 3464.417969 82.055809 0.0 82.056519 0.0 82.05722 0.0 82.069206 0.0 82.069916 0.0 82.070618 0.0 82.073441 1619.069214 82.076324 0.0 82.077026 0.0 82.077736 0.0 83.05336 0.0 83.054077 0.0 83.054802 0.0 83.060539 65360.472656 83.064774 0.0 83.065498 0.0 83.066216 0.0 83.081299 0.0 83.082016 0.0 83.082733 0.0 83.085609 2097.51123 83.088448 0.0 83.089165 0.0 83.089882 0.0 86.091377 0.0 86.09214 0.0 86.092896 0.0 86.095924 2022.171265 86.099663 0.0 86.100418 0.0 86.101181 0.0 91.047882 0.0 91.048706 0.0 91.04953 0.0 91.05365 5766.587891 91.058586 0.0 91.05941 0.0 91.060234 0.0 91.92186 0.0 91.922691 0.0 91.923531 0.0 91.924362 0.0 91.925201 0.0 91.926033 0.0 91.926872 0.0 91.927711 0.0 91.928543 0.0 91.929474 0.0 91.930313 0.0 91.931152 0.0 91.931984 0.0 93.03714 0.0 93.037994 0.0 93.038841 0.0 93.0448 52976.960938 93.050697 0.0 93.051552 0.0 93.052406 0.0 93.063477 0.0 93.064323 0.0 93.065178 0.0 93.07029 6752.63623 93.074532 0.0 93.075386 0.0 93.076241 0.0 94.041916 0.0 94.042786 0.0 94.043648 0.0 94.047974 2515.932129 94.05233 0.0 94.053192 0.0 94.054062 0.0 95.050858 0.0 95.051735 0.0 95.052612 0.0 95.060524 84421.398438 95.066635 2022.332764 95.068466 0.0 95.069351 0.0 95.070229 0.0 95.071106 0.0 95.07814 0.0 95.079018 0.0 95.079903 0.0 95.085175 14166.570312 95.090378 0.0 95.091255 0.0 95.09214 0.0 95.355682 0.0 95.35656 0.0 95.357445 0.0 95.360977 1268.735107 95.364502 0.0 95.365387 0.0 95.366272 0.0 96.057281 0.0 96.058174 0.0 96.059067 0.0 96.06353 2917.005859 96.068039 0.0 96.068932 0.0 96.069824 0.0 97.095291 0.0 97.096199 0.0 97.097107 0.0 97.100739 1883.192627 97.104347 0.0 97.105255 0.0 97.106163 0.0 98.978096 0.0 98.979027 0.0 98.979965 0.0 98.983696 2034.700195 98.987434 0.0 98.988373 0.0 98.989304 0.0 99.074371 0.0 99.07531 0.0 99.076241 0.0 99.079987 1744.338867 99.084709 0.0 99.085648 0.0 99.086578 0.0 105.06221 0.0 105.063232 0.0 105.064255 0.0 105.069359 3063.386963 105.074448 0.0 105.07547 0.0 105.076492 0.0 107.077499 0.0 107.078545 0.0 107.079597 0.0 107.084854 5309.620117 107.091202 0.0 107.092255 0.0 107.0933 0.0 109.057343 0.0 109.058418 0.0 109.059502 0.0 109.064903 2191.679688 109.069221 0.0 109.070305 0.0 109.071388 0.0 109.093002 0.0 109.094078 0.0 109.095161 0.0 109.101646 8614.306641 109.107117 0.0 109.1082 0.0 109.109276 0.0 110.057014 0.0 110.058105 0.0 110.059204 0.0 110.060295 0.0 110.071251 2246516.5 110.081032 0.0 110.08213 0.0 110.083229 0.0 110.08432 0.0 110.085419 0.0 110.08651 0.0 110.087608 0.0 110.088707 0.0 110.089798 0.0 110.090897 0.0 110.091988 0.0 110.093086 0.0 110.094185 0.0 110.095276 0.0 110.096375 0.0 110.097473 0.0 110.098564 0.0 110.099663 0.0 110.100754 0.0 110.101852 0.0 110.102951 0.0 110.104042 0.0 110.105141 0.0 110.106239 0.0 110.107323 0.0 110.108421 0.0 110.109512 0.0 110.110611 0.0 111.048134 0.0 111.049248 0.0 111.050354 0.0 111.054794 2514.558838 111.060349 0.0 111.061455 0.0 111.062569 0.0 111.068123 18480.664062 111.074806 120115.476562 111.083443 0.0 111.084549 0.0 111.085663 0.0 112.077324 0.0 112.078453 0.0 112.079575 0.0 112.086327 13002.72168 112.093307 0.0 112.094437 0.0 112.095566 0.0 118.078568 0.0 118.079781 0.0 118.081001 0.0 118.085869 1863.20752 118.09079 0.0 118.09201 0.0 118.093224 0.0 119.075577 0.0 119.076813 0.0 119.078041 0.0 119.085442 15960.231445 119.092827 0.0 119.094063 0.0 119.095299 0.0 120.080215 0.0 120.081467 0.0 120.082718 0.0 120.088959 3107.408203 120.093941 0.0 120.095192 0.0 120.096436 0.0 121.091309 0.0 121.092567 0.0 121.093834 0.0 121.100151 4755.84375 121.107727 0.0 121.108986 0.0 121.110252 0.0 123.108109 0.0 123.109406 0.0 123.110703 0.0 123.11718 2502.327393 123.122437 0.0 123.123734 0.0 123.125031 0.0 131.076843 0.0 131.078262 0.0 131.079697 0.0 131.085388 1545.545532 131.091064 0.0 131.092484 0.0 131.093918 0.0 133.091171 0.0 133.092636 0.0 133.094086 0.0 133.101364 3574.97168 133.108643 0.0 133.110092 0.0 133.111557 0.0 135.10611 0.0 135.10759 0.0 135.109085 0.0 135.116531 5780.437012 135.124039 0.0 135.125534 0.0 135.127014 0.0 137.084961 0.0 137.086487 0.0 137.088013 0.0 137.095627 2937.90625 137.102814 0.0 137.10434 0.0 137.105865 0.0 138.05336 0.0 138.054886 0.0 138.056427 0.0 138.065659 14256.746094 138.075363 0.0 138.076904 0.0 138.078445 0.0 147.033279 0.0 147.034973 0.0 147.036667 0.0 147.043427 2463.768555 147.052246 0.0 147.05394 0.0 147.055634 0.0 149.046234 0.0 149.047958 0.0 149.049683 0.0 149.060043 13691.068359 149.068405 0.0 149.070129 0.0 149.071854 0.0 149.120209 0.0 149.121933 0.0 149.123657 0.0 149.132294 3569.974854 149.140915 0.0 149.142639 0.0 149.144363 0.0 154.996994 0.0 154.998825 0.0 155.000656 0.0 155.009796 5832.157227 155.018951 0.0 155.020782 0.0 155.022614 0.0 156.040039 0.0 156.041885 0.0 156.043732 0.0 156.045593 0.0 156.04744 0.0 156.049286 0.0 156.051132 0.0 156.052979 0.0 156.05484 0.0 156.056686 0.0 156.077087 1632732.5 156.095627 0.0 156.097473 0.0 156.099335 0.0 156.101181 0.0 156.103027 0.0 156.104874 0.0 156.106735 0.0 156.108582 0.0 156.110428 0.0 156.112274 0.0 156.114136 0.0 156.119675 0.0 156.121536 0.0 156.123383 0.0 156.125229 0.0 156.127075 0.0 156.128937 0.0 156.130783 0.0 156.132629 0.0 156.134476 0.0 156.136337 0.0 156.138733 0.0 156.140579 0.0 156.142426 0.0 156.144272 0.0 157.062561 0.0 157.064438 0.0 157.066299 0.0 157.068161 0.0 157.081238 109443.875 157.091888 0.0 157.093765 0.0 157.095627 0.0 158.069458 0.0 158.071335 0.0 158.073227 0.0 158.080765 1928.518677 158.088303 0.0 158.090195 0.0 158.092072 0.0 159.103745 0.0 159.105652 0.0 159.107559 0.0 159.117065 5911.407227 159.126587 0.0 159.128494 0.0 159.130386 0.0 161.119568 0.0 161.121506 0.0 161.123444 0.0 161.133148 2496.234375 161.14093 0.0 161.142868 0.0 161.144806 0.0 167.05777 0.0 167.05983 0.0 167.061874 0.0 167.070068 2090.355469 167.078278 0.0 167.080338 0.0 167.082382 0.0 173.103378 0.0 173.10553 0.0 173.107697 0.0 173.1185 2879.042969 173.127121 0.0 173.129288 0.0 173.131439 0.0 177.11203 0.0 177.114273 0.0 177.116501 0.0 177.127686 3293.829346 177.138901 0.0 177.141129 0.0 177.143372 0.0 184.057419 0.0 184.059784 0.0 184.062149 0.0 184.071625 1401.191162 184.0811 0.0 184.083466 0.0 184.085831 0.0 187.119751 0.0 187.122177 0.0 187.124603 0.0 187.134308 1787.414062 187.14418 0.0 187.146606 0.0 187.149033 0.0 213.054825 0.0 213.05777 0.0 213.060715 0.0 213.07547 6392.95166 213.090302 0.0 213.093246 0.0 213.096207 0.0 237.139557 0.0 237.143021 0.0 237.146484 0.0 237.163818 2417.875488 237.177673 0.0 237.181137 0.0 237.184601 0.0 238.321671 0.0 238.325165 0.0 238.328659 0.0 238.3461 2786.344727 238.362778 0.0 238.366272 0.0 238.369751 0.0 241.151642 0.0 241.155197 0.0 241.158752 0.0 241.180069 11111.954102 241.198334 0.0 241.201889 0.0 241.205444 0.0 277.183136 0.0 277.1875 0.0 277.191895 0.0 277.213776 3059.628174 277.235626 0.0 277.240021 0.0 277.244385 0.0 293.105743 0.0 293.110504 0.0 293.115265 0.0 293.134308 1514.167847 293.154205 0.0 293.158966 0.0 293.163727 0.0 356.259277 0.0 356.265656 0.0 356.272034 0.0 356.303925 3145.068115 356.335907 0.0 356.342285 0.0 356.348663 0.0 372.231598 0.0 372.238403 0.0 372.245239 0.0 372.299744 114119.4375 372.354889 0.0 372.361694 0.0 372.36853 0.0 373.242462 0.0 373.249298 0.0 373.256134 0.0 373.304016 37742.445312 373.34436 0.0 373.351196 0.0 373.358032 0.0 374.262939 0.0 374.269806 0.0 374.276672 0.0 374.311035 2187.166016 374.345398 0.0 374.352264 0.0 374.359131 0.0 394.75058 0.0 394.758026 0.0 394.765442 0.0 394.795227 1534.214966 394.824707 0.0 394.832153 0.0 394.8396 0.0 400.22998 0.0 400.237579 0.0 400.245178 0.0 400.29837 36945.789062 400.344238 3007.912598 400.375336 0.0 400.382935 0.0 400.390533 0.0 401.235382 0.0 401.243011 0.0 401.250641 0.0 401.296387 15537.956055 401.341431 0.0 401.34906 0.0 401.356689 0.0 403.139679 0.0 403.147339 0.0 403.155029 0.0 403.18573 1648.975464 403.216919 0.0 403.224609 0.0 403.232269 0.0 418.198456 0.0 418.206573 0.0 418.214691 0.0 418.222809 0.0 418.303925 739196.4375 418.385193 0.0 418.393311 0.0 418.401428 0.0 419.206268 0.0 419.214417 0.0 419.222534 0.0 419.312134 248071.640625 419.384857 0.0 419.393005 0.0 419.401154 0.0 420.184357 0.0 420.192535 0.0 420.200714 0.0 420.233398 2210.553711 420.265564 0.0 420.314606 18622.076172 420.363647 0.0 420.371826 0.0 420.380005 0.0 449.483063 0.0 449.492096 0.0 449.50116 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341115 PEPMASS=418.33 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C17:0 (delta mass:252.2437) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25(28)27-24(26(29)30)22-23-19-16-15-17-20-23/h15-17,19-20,24H,2-14,18,21-22H2,1H3,(H,27,28)(H,29,30) INCHIAUX=OXZXMKVMGRIFAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341115 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341115 SCANS=2710 83.08564 1929.025024 88.923119 1800.844238 113.574844 1594.104004 120.08075 49076.265625 166.086472 32862.292969 184.89299 1543.447388 190.031891 21989.554688 191.03537 15753.508789 207.058456 6616.954102 208.06131 3379.618652 219.786346 1830.041992 234.47142 1568.000122 377.251831 14309.451172 418.263489 24317.537109 418.323059 20355.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016341116 PEPMASS=418.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C20:4 (delta mass:286.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C26H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-24(26(29)30)22-23(2)3/h14-21,23-24H,4-13,22H2,1-3H3,(H,27,28)(H,29,30) INCHIAUX=UJZYPSKFUTZDCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341116 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341116 SCANS=2711 50.021652 3382.563477 55.018394 4587.126465 55.054737 57160.679688 56.049992 3991.703369 56.862377 3416.935547 57.07037 77680.070312 60.523808 6343.633789 67.054604 247511.21875 68.058029 4786.233398 69.070236 155952.546875 71.049522 9568.107422 71.085823 51153.964844 77.0383 4661.314453 79.054443 164203.96875 81.070068 303756.8125 83.049164 7458.634766 83.085693 75249.835938 85.06498 68666.90625 85.101349 47314.203125 86.060272 8163.969727 86.096565 3557412.5 87.099808 64718.957031 88.112045 54473.050781 91.048523 7915.682129 91.05426 247463.8125 92.057602 6634.998535 93.069954 228834.21875 95.04911 10106.647461 95.085609 295104.15625 96.088661 5806.270996 97.065109 35899.539062 97.101204 36282.851562 99.080666 10511.620117 105.069962 289684.8125 106.073708 5198.49707 107.049301 5722.44873 107.085556 151815.515625 109.064781 8438.258789 109.101196 123526.953125 111.080978 19227.029297 111.117134 6013.460449 113.096054 5624.003906 117.069962 106572.585938 119.085648 403030.25 120.089149 6751.402832 121.064789 11210.557617 121.101265 270762.625 122.104332 6281.293457 123.0802 9751.206055 123.116646 57281.945312 125.096474 9802.603516 127.111931 6227.768066 129.070038 69447.796875 131.085602 206070.046875 132.102005 2150671.5 133.100967 364868.84375 134.10437 6731.423828 135.080536 51537.214844 135.116714 111349.914062 137.095673 33613.238281 137.132477 27289.623047 143.085724 102717.117188 145.101273 135799.65625 147.080765 24285.71875 147.116959 189870.90625 149.096542 87766.101562 149.132828 50611.613281 151.112106 9037.141602 151.14859 18676.292969 152.106934 9210.314453 154.084213 7243.197266 154.122284 17225.734375 157.101364 136031.90625 159.116791 84036.210938 160.120865 5000.206543 161.095963 44403.53125 161.132492 132909.109375 163.112015 38167.832031 163.148254 42234.34375 165.128082 5030.561035 168.138535 7154.248047 169.101547 5707.569336 171.117004 219309.1875 172.121109 5695.210938 173.132812 58393.203125 175.112061 72793.15625 175.148239 130601.28125 177.127502 10693.615234 177.163818 59736.035156 183.116623 4814.178223 185.132492 150691.09375 186.135178 4774.479492 187.148285 78151.039062 189.127701 56940.941406 189.163818 173718.3125 191.179977 45711.636719 194.155075 5976.835449 198.112656 23447.117188 199.148346 95599.0 200.128265 18866.402344 201.164185 49329.085938 203.144638 35403.875 203.179626 413505.28125 204.183395 24245.087891 205.1586 10075.347656 205.194992 10351.879883 213.163589 57913.34375 214.144562 8565.546875 215.179749 9821.740234 217.158646 6978.126465 219.174896 5852.408203 221.225296 5823.445801 227.17981 29291.886719 231.175293 5912.428711 234.185959 9550.111328 236.202545 4733.427734 241.194931 10126.69043 243.210953 44136.234375 245.226547 138336.234375 246.22998 8019.020996 259.205963 31589.128906 259.241821 88293.929688 267.210144 6671.555176 269.197021 9422.146484 269.226227 281370.71875 270.230194 27197.101562 280.191437 5486.378906 287.236603 380511.78125 288.23999 33152.917969 372.326508 41712.484375 417.316772 207382.21875 417.357941 9928.503906 418.327759 174972.140625 419.323761 8920.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016341117 PEPMASS=418.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C17:0 (delta mass:252.2456) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25(28)27-24(26(29)30)22-23-19-16-15-17-20-23/h15-17,19-20,24H,2-14,18,21-22H2,1H3,(H,27,28)(H,29,30) INCHIAUX=OXZXMKVMGRIFAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341117 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341117 SCANS=2712 51.875362 3098.947021 55.054729 18372.990234 57.070366 125879.554688 62.065151 3224.894531 64.266846 7330.072754 67.05452 43532.960938 69.070221 53658.667969 71.082436 4055.871826 71.085854 107248.523438 77.038704 5454.677246 81.07003 97006.03125 83.085739 73563.429688 85.101387 62077.109375 85.738144 8504.868164 87.873573 3336.94751 88.198097 3747.350342 90.976692 5293.882812 91.053986 17544.791016 91.434898 3557.496826 93.069954 14167.989258 95.085556 140765.390625 97.101067 42663.15625 103.054008 54224.730469 109.101311 84588.875 111.116928 8106.782715 120.080841 9319300.0 121.064896 234972.828125 121.084167 354177.125 122.06781 8259.895508 123.117233 28664.785156 131.049286 169336.671875 132.052948 4298.989258 135.080627 19018.083984 137.132217 8974.879883 148.076004 5730.096191 151.148254 6589.382812 154.506989 3913.879883 163.075531 344075.28125 164.078979 23570.375 166.086121 4422.078613 176.276657 3712.999023 180.102005 6034728.0 181.105392 309917.8125 181.121918 5939.054688 214.849106 4311.164551 299.60611 6664.455078 311.447144 3821.733643 334.266022 3699.342529 358.311279 58195.582031 386.305573 20462.828125 418.331604 51391.125 END IONS BEGIN IONS TITLE=CCMSLIB00016341118 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C19:0 (delta mass:280.2762) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C27H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(30)28-24-23-25-19-21-26(29)22-20-25/h19-22,29H,2-18,23-24H2,1H3,(H,28,30) INCHIAUX=VCYUNNUDNZABAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341118 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341118 SCANS=2713 55.448189 3641.973877 57.070766 42806.328125 67.226707 2951.34082 68.156433 4145.479004 69.070625 3691.922119 71.086334 43430.058594 72.639816 3536.895264 80.408836 3601.249756 81.070312 6434.547363 85.101982 28703.6875 93.070496 6103.029785 97.665237 3764.101074 102.465187 3758.990479 111.020592 3696.753174 121.065041 178759.984375 125.089706 3339.147705 138.091171 42074.714844 138.824799 4231.784668 184.577271 4036.02832 254.660965 3741.043945 268.823425 4133.908691 331.288513 3422.925781 377.842896 6090.895508 377.883209 12397.533203 418.368286 115066.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016341119 PEPMASS=419.314 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C18:4 (delta mass:258.2063) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC=CC=CC=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C28H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h10-21,24,30H,2-9,22-23H2,1H3,(H,29,31) INCHIAUX=CZGBNTCKDLDMIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341119 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341119 SCANS=2714 75.661835 1597.693115 79.054352 4616.817383 81.069801 4984.779297 82.248123 1527.298706 83.085686 2089.338379 90.976936 2911.196777 91.054192 1686.81958 93.069984 2706.246582 95.085648 6611.575684 95.741516 1676.59668 97.064728 6222.624023 99.043671 3980.516602 99.081078 2172.032471 101.059807 2759.544678 105.069809 3207.980957 107.085442 4004.821289 109.064636 2046.158936 109.101089 3834.796875 111.079887 2153.006348 115.075356 2130.07959 117.070015 5047.819336 119.085419 3048.444824 121.101967 4502.844238 123.033379 2740.883301 123.041725 42499.980469 123.08007 4189.814453 123.116348 2079.55249 125.021118 2081.767334 133.101089 2286.927002 135.116898 2005.007568 136.049423 2189.125 137.057541 22233.597656 139.073792 2969.4375 143.073883 2416.687256 144.080872 401053.03125 147.116852 2129.827148 151.073196 4260.820312 151.112076 2246.668457 153.040222 5662.728027 161.107376 21685.625 165.052292 3626.266113 168.080872 2031.552124 179.067993 7745.88916 180.080215 4187.908691 181.085785 2175.607666 188.7547 1745.212036 193.086166 3289.952881 194.096451 5937.733398 197.078232 22211.21875 206.095993 5343.06543 207.1035 1918.041748 208.111237 8596.87793 210.606339 1863.963135 211.094193 11152.259766 220.113251 5108.376953 222.12793 3285.016846 239.08902 2659.712646 253.105347 2442.190674 255.120636 2263.719238 267.1203 2886.369385 271.115387 14903.999023 283.118469 2182.227539 331.297363 19384.435547 345.155609 5418.707031 351.180023 3031.288574 351.252197 5459.725586 357.314972 5792.628906 359.182861 2731.604736 359.254761 2021.307861 361.162415 2337.022705 361.234589 3657.54541 361.273438 6057.124023 374.286865 6221.506836 383.29599 2166.394775 401.304077 27427.863281 402.280426 20473.986328 419.194885 18064.367188 419.315552 188996.296875 436.691498 2003.950806 END IONS BEGIN IONS TITLE=CCMSLIB00016341120 PEPMASS=420.31 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C16:0 (delta mass:238.2285) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C25H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)26-23(25(29)30)20-21-16-18-22(27)19-17-21/h16-19,23,27H,2-15,20H2,1H3,(H,26,28)(H,29,30) INCHIAUX=IPAZGTSTZYXZAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341120 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341120 SCANS=2715 60.647835 1196.19104 61.083 964.717834 71.435349 1172.2052 80.94809 2769.565674 85.101227 1104.828735 90.976753 6315.546387 95.085716 1588.338135 123.043884 1149.635986 129.634415 1196.300903 136.075897 20365.324219 137.078918 1497.228394 165.055069 11313.445312 165.091248 4579.596191 177.304489 1283.869385 182.08139 15411.535156 226.953674 1336.123535 325.582733 1280.834473 421.232819 1776.279907 END IONS BEGIN IONS TITLE=CCMSLIB00016341121 PEPMASS=420.31 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C16:0 (delta mass:238.229) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C25H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)26-23(25(29)30)20-21-16-18-22(27)19-17-21/h16-19,23,27H,2-15,20H2,1H3,(H,26,28)(H,29,30) INCHIAUX=IPAZGTSTZYXZAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341121 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341121 SCANS=2716 50.78186 2180.628662 55.054676 9292.163086 57.033943 7193.208984 57.070354 60791.257812 58.07346 1723.813232 67.054558 25387.748047 69.070107 25239.662109 71.049553 2008.257812 71.085777 46997.40625 72.089058 1835.116211 73.028336 1620.394409 75.044029 1510.252075 79.054382 7769.046387 81.069977 42418.53125 82.073288 1732.386475 83.04924 2677.069336 83.085609 25377.269531 85.064857 7126.111328 85.10125 34371.222656 86.104774 1455.5979 89.059685 30343.841797 91.054108 32518.333984 92.05764 2476.100586 93.069801 18096.824219 95.049156 3169.218262 95.085495 69693.132812 95.091576 2321.015381 96.08886 2074.958496 97.101173 15052.777344 99.080322 2011.218994 103.039009 2534.937744 105.069817 14772.424805 106.065239 27256.617188 107.049141 2528.473389 107.069786 1704.254639 107.085686 21422.628906 109.10128 44144.621094 110.10479 2093.746826 111.116722 7389.355957 117.069908 6362.253906 119.049248 75769.515625 119.085594 17755.537109 120.052467 6649.608398 120.080849 8337.588867 121.101128 22772.330078 123.044197 86701.3125 123.053215 3444.826172 123.116928 16361.932617 124.047653 3004.796875 127.111618 6903.58252 129.07019 5205.123047 131.085556 12161.037109 133.086182 17392.792969 133.101242 17845.525391 134.105011 2265.701904 135.117126 14152.316406 136.075943 1180996.125 137.061386 2596.998535 137.079376 107423.789062 137.132355 6647.0 138.037415 2948.292969 143.085892 5536.103516 145.10141 19185.675781 146.104294 1603.223877 147.044174 68561.078125 147.116852 15111.200195 148.047256 8545.53125 149.096176 1892.146362 149.132523 13237.69043 151.112137 1987.220337 151.148529 1832.731689 155.011002 3244.514648 157.101181 6210.545898 159.117126 14640.675781 160.078293 1859.307373 161.132629 9793.553711 163.111786 2126.678711 163.148056 9601.249023 165.054688 721559.5 165.090714 33889.898438 166.057999 84486.875 166.0849 2352.682861 167.059433 2376.975098 171.116913 14372.137695 173.132614 9817.178711 174.136429 2251.98877 175.147842 8279.523438 177.112076 2244.61377 177.164047 3334.270996 179.106934 3060.761719 182.081406 1047989.4375 183.084732 117621.515625 183.101395 3220.187012 183.116989 2193.006348 184.086731 8137.629395 185.132141 7690.929688 186.136124 2539.215332 187.148224 9255.331055 189.163956 6916.564941 191.142197 1871.004517 191.178848 2245.622803 195.122925 6387.868164 197.132843 3068.617676 199.148804 6785.793945 201.126266 1486.727661 201.164169 9325.206055 203.17984 5801.243652 205.121506 8574.970703 213.164062 8861.056641 215.179718 3423.393799 216.136276 1827.234619 217.193588 1836.51416 225.163208 2412.496094 227.180191 2245.560547 229.196259 2159.260254 230.989075 1535.053223 234.381393 1402.373901 239.148193 3114.826172 239.176544 1853.376831 239.235413 2817.0625 241.197617 1389.533813 243.138336 1421.656738 253.195786 2708.578613 255.211884 1877.243408 257.226501 1683.775757 259.203674 1943.265503 295.240967 3395.664307 335.171509 1772.053589 365.321075 1906.372314 374.304565 7493.128418 375.308014 1829.064697 377.326752 2532.920898 383.328278 6889.791504 384.33313 5412.456543 401.340912 2824.4646 402.346558 1900.41748 420.314117 5317.047363 421.343323 12491.027344 447.346649 16919.134766 448.349854 6247.397949 END IONS BEGIN IONS TITLE=CCMSLIB00016341122 PEPMASS=420.31 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C16:0 (delta mass:238.229) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C25H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)26-23(25(29)30)20-21-16-18-22(27)19-17-21/h16-19,23,27H,2-15,20H2,1H3,(H,26,28)(H,29,30) INCHIAUX=IPAZGTSTZYXZAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341122 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341122 SCANS=2717 50.627304 1833.574097 53.038998 2740.991455 55.054535 23307.517578 56.649353 1779.643921 57.070183 98871.335938 59.629765 1795.668457 59.954926 1976.577637 60.044609 11292.983398 62.060261 2247.400879 65.038841 3622.403564 67.054337 41982.125 69.070007 23464.734375 70.065224 3858.096436 71.085571 57281.101562 79.054314 3867.885498 81.069977 45646.332031 83.085587 25137.978516 84.080963 4792.116699 85.064346 2460.881592 85.101212 23097.953125 86.096588 3791.819824 91.054207 226685.875 93.069832 7287.262207 94.376671 1940.41272 95.049133 46175.929688 95.085518 55486.527344 96.654869 2348.906006 97.101051 14964.523438 97.949501 2095.356201 103.054138 3628.498047 105.069572 4140.137695 106.049896 13005.538086 107.0494 7572.103516 107.085564 2810.646484 109.06498 5036.43457 109.101364 22240.574219 111.116783 2274.427002 118.065186 10130.751953 119.049156 333856.3125 119.085381 10540.072266 119.679375 1971.782349 121.064613 9944.350586 121.100624 2468.55542 123.043999 350795.84375 123.116547 4872.345703 126.021797 12497.551758 133.101349 2416.132568 136.075729 1651555.375 137.059357 2410.899414 139.857025 2390.286133 145.100906 3437.984619 147.043991 162958.453125 151.377335 2209.772949 157.101456 4064.980957 159.116928 3002.809814 165.054611 678379.9375 171.116745 9202.289062 173.132202 2329.101074 177.831833 1885.225464 182.081207 1218030.625 183.116592 2462.737549 185.132263 2618.068359 198.135925 1950.442993 206.859329 2495.96582 208.06398 2221.211914 211.241394 1990.963379 227.620682 2563.582275 230.195389 2097.797119 239.235001 7498.484375 250.301132 2186.85083 266.283691 18096.927734 271.980255 2047.412354 277.194092 8820.492188 295.20517 17929.816406 296.130585 2435.086914 315.26767 1941.055298 374.306 21525.160156 397.442932 2568.500244 420.218719 5277.713379 420.277588 13908.527344 420.308289 13890.399414 END IONS BEGIN IONS TITLE=CCMSLIB00016341123 PEPMASS=420.31 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C16:0 (delta mass:238.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C25H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)26-23(25(29)30)20-21-16-18-22(27)19-17-21/h16-19,23,27H,2-15,20H2,1H3,(H,26,28)(H,29,30) INCHIAUX=IPAZGTSTZYXZAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341123 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341123 SCANS=2718 51.380077 886.922546 54.758957 974.061523 57.070293 2940.395264 67.054794 2254.672119 67.520897 1045.697632 67.607727 1104.212646 69.034042 2343.324219 69.070175 2929.783936 71.085823 6200.193848 81.069954 2289.127441 83.049026 1266.102661 83.085884 1739.477661 91.054611 1880.841919 95.085648 6435.046875 99.044228 1102.609741 109.10128 2406.604248 119.049248 4859.150391 123.043785 7975.13916 129.054611 2338.965332 136.065247 2737.405273 136.075684 79637.773438 137.078995 1864.87793 141.599716 1045.633911 147.044098 5211.382324 155.009888 1486.043823 165.054596 50208.867188 166.058151 1674.925537 182.081039 72535.820312 183.085297 1421.293701 211.54718 1450.911377 321.209656 20930.863281 337.206055 15752.883789 338.210785 8964.125 339.220856 30673.238281 355.216614 6494.489258 356.21936 7004.315918 357.231964 4880.379883 362.23645 2994.474365 378.234253 2853.415771 380.248535 1662.007935 388.248993 1900.248779 419.313385 5454.289062 420.311951 2002.210815 END IONS BEGIN IONS TITLE=CCMSLIB00016341124 PEPMASS=420.31 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C16:0 (delta mass:238.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C25H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)26-23(25(29)30)20-21-16-18-22(27)19-17-21/h16-19,23,27H,2-15,20H2,1H3,(H,26,28)(H,29,30) INCHIAUX=IPAZGTSTZYXZAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341124 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341124 SCANS=2719 74.253212 0.0 74.253815 0.0 74.254425 0.0 79.049286 0.0 79.04995 0.0 79.050621 0.0 79.053955 22030.621094 79.058075 0.0 79.058739 0.0 79.05941 0.0 81.063759 0.0 81.064453 0.0 81.065147 0.0 81.069992 133438.8125 81.07399 0.0 81.074684 0.0 81.075378 0.0 82.069092 0.0 82.069801 0.0 82.070503 0.0 82.073326 4698.20459 82.07634 0.0 82.077049 0.0 82.077751 0.0 83.079231 0.0 83.079948 0.0 83.080673 0.0 83.085701 72916.539062 83.090012 0.0 83.090729 0.0 83.091446 0.0 85.094772 0.0 85.09552 0.0 85.09626 0.0 85.101471 96379.421875 85.105095 0.0 85.105843 0.0 85.106583 0.0 85.10733 0.0 89.052498 0.0 89.053299 0.0 89.054092 0.0 89.059677 105321.539062 89.064262 0.0 89.065063 0.0 89.065857 0.0 91.044456 0.0 91.04528 0.0 91.046104 0.0 91.048576 8510.436523 91.054443 205837.8125 91.05928 0.0 91.060104 0.0 91.060928 0.0 92.051437 0.0 92.052277 0.0 92.053116 0.0 92.057304 21604.306641 92.061592 0.0 92.062431 0.0 92.063271 0.0 93.062561 0.0 93.063408 0.0 93.064262 0.0 93.069374 57900.050781 93.074394 0.0 93.075249 0.0 93.076096 0.0 95.041893 0.0 95.04277 0.0 95.043648 0.0 95.048927 33351.359375 95.053467 0.0 95.054344 0.0 95.055222 0.0 95.076324 0.0 95.077202 0.0 95.078087 0.0 95.085121 198238.171875 95.091576 0.0 95.092453 0.0 95.09333 0.0 97.094666 0.0 97.095573 0.0 97.096481 0.0 97.101013 38234.144531 97.106956 5197.45752 97.11058 0.0 97.111488 0.0 97.112396 0.0 103.047501 0.0 103.048492 0.0 103.049484 0.0 103.053459 5665.48877 103.058456 0.0 103.059448 0.0 103.06044 0.0 105.062065 0.0 105.063087 0.0 105.06411 0.0 105.070236 42545.171875 105.075325 0.0 105.076347 0.0 105.07737 0.0 107.041626 0.0 107.042671 0.0 107.043724 0.0 107.048973 7576.837402 107.053307 0.0 107.054352 0.0 107.055405 0.0 107.076424 0.0 107.077477 0.0 107.078522 0.0 107.085884 76995.007812 107.092102 0.0 107.093155 0.0 107.0942 0.0 109.05719 0.0 109.058266 0.0 109.059349 0.0 109.064751 23131.580078 109.070137 0.0 109.07122 0.0 109.072304 0.0 109.091751 0.0 109.092834 0.0 109.09391 0.0 109.101479 131189.28125 109.107964 0.0 109.109047 0.0 109.110123 0.0 111.109055 0.0 111.110168 0.0 111.111275 0.0 111.116829 9326.919922 111.122398 0.0 111.123512 0.0 111.124619 0.0 117.061478 0.0 117.062675 0.0 117.063881 0.0 117.069885 9209.366211 117.074829 0.0 117.076027 0.0 117.077232 0.0 119.036072 0.0 119.037308 0.0 119.038536 0.0 119.049629 332633.0625 119.058159 6482.150879 119.060783 0.0 119.062012 0.0 119.063248 0.0 119.064476 0.0 119.074341 0.0 119.075569 0.0 119.076805 0.0 119.085434 93775.117188 119.092506 0.0 119.093742 0.0 119.094971 0.0 120.042458 0.0 120.043709 0.0 120.04496 0.0 120.052444 34925.347656 120.05883 0.0 120.060074 0.0 120.061325 0.0 121.055756 0.0 121.057014 0.0 121.058281 0.0 121.064598 10869.941406 121.071083 0.0 121.072342 0.0 121.073608 0.0 121.090034 0.0 121.091301 0.0 121.092567 0.0 121.10141 86551.773438 121.108917 0.0 121.110184 0.0 121.111443 0.0 123.02774 0.0 123.029037 0.0 123.030334 0.0 123.043274 347377.34375 123.050949 6219.445801 123.053535 7663.214355 123.056076 0.0 123.057373 0.0 123.05867 0.0 123.059967 0.0 123.10659 0.0 123.107887 0.0 123.109184 0.0 123.116959 66026.3125 123.12484 0.0 123.126129 0.0 123.127426 0.0 124.03701 0.0 124.038322 0.0 124.039635 0.0 124.047493 29434.337891 124.054031 0.0 124.055344 0.0 124.056648 0.0 126.559219 0.0 126.56057 0.0 126.56192 0.0 126.567329 4835.351562 126.572762 0.0 126.574112 0.0 126.575462 0.0 131.073807 0.0 131.075241 0.0 131.07666 0.0 131.085205 34114.855469 131.094055 0.0 131.09549 0.0 131.096909 0.0 133.073837 0.0 133.075302 0.0 133.076752 0.0 133.085495 57921.363281 133.092407 0.0 133.101151 75897.929688 133.109909 0.0 133.111359 0.0 133.112823 0.0 135.070175 0.0 135.071655 0.0 135.073151 0.0 135.080597 9011.329102 135.086838 0.0 135.088318 0.0 135.089813 0.0 135.104706 0.0 135.106201 0.0 135.107681 0.0 135.116623 59789.34375 135.125351 0.0 135.126831 0.0 135.128326 0.0 136.044815 0.0 136.046326 0.0 136.047836 0.0 136.049332 0.0 136.050842 0.0 136.052353 0.0 136.053848 0.0 136.055359 0.0 136.05687 0.0 136.058456 0.0 136.059967 0.0 136.075012 4151480.75 136.091492 0.0 136.093002 0.0 136.094498 0.0 136.096008 0.0 136.097519 0.0 136.099014 0.0 136.100525 0.0 136.10202 0.0 136.103531 0.0 136.105042 0.0 136.106552 0.0 137.054337 0.0 137.055847 0.0 137.057373 0.0 137.058899 0.0 137.060425 0.0 137.061935 0.0 137.063461 0.0 137.064987 0.0 137.066513 0.0 137.078888 385623.3125 137.094009 39040.871094 137.104568 0.0 137.106094 0.0 137.10762 0.0 137.121323 0.0 137.122849 0.0 137.124359 0.0 137.131989 10199.789062 137.139587 0.0 137.141113 0.0 137.142639 0.0 138.070511 0.0 138.072037 0.0 138.073578 0.0 138.081284 5980.210938 138.087509 0.0 138.089035 0.0 138.090576 0.0 143.07312 0.0 143.074738 0.0 143.07637 0.0 143.086105 21541.544922 143.09433 0.0 143.095947 0.0 143.09758 0.0 145.087631 0.0 145.089294 0.0 145.090942 0.0 145.100891 75377.65625 145.110825 0.0 145.112488 0.0 145.114136 0.0 147.026428 0.0 147.028122 0.0 147.0298 0.0 147.043335 312639.5 147.056778 0.0 147.058472 0.0 147.06015 0.0 147.102463 0.0 147.104156 0.0 147.105835 0.0 147.115997 101811.898438 147.127823 0.0 147.129517 0.0 147.13121 0.0 148.034225 0.0 148.035934 0.0 148.037643 0.0 148.047897 34191.855469 148.056549 0.0 148.058258 0.0 148.059967 0.0 149.08374 0.0 149.085464 0.0 149.087189 0.0 149.095825 23337.255859 149.104584 0.0 149.106308 0.0 149.108047 0.0 149.118408 0.0 149.120132 0.0 149.121857 0.0 149.132217 41372.539062 149.142441 0.0 149.14418 0.0 149.145905 0.0 151.1017 0.0 151.103455 0.0 151.105225 0.0 151.112274 5390.01709 151.1194 0.0 151.121155 0.0 151.122925 0.0 157.087936 0.0 157.089813 0.0 157.091675 0.0 157.101013 19133.572266 157.110291 0.0 157.112167 0.0 157.114029 0.0 159.101562 0.0 159.10347 0.0 159.105377 0.0 159.116791 62942.957031 159.128265 0.0 159.130173 0.0 159.13208 0.0 160.107635 0.0 160.109558 0.0 160.111481 0.0 160.119171 7417.360352 160.128708 0.0 160.13063 0.0 160.132553 0.0 161.11734 0.0 161.119278 0.0 161.121216 0.0 161.132858 60882.765625 161.144547 0.0 161.1465 0.0 161.148438 0.0 163.096634 0.0 163.098602 0.0 163.100586 0.0 163.112442 19747.568359 163.122314 0.0 163.124298 0.0 163.126266 0.0 163.134171 0.0 163.136154 0.0 163.138123 0.0 163.14801 11392.852539 163.157928 0.0 163.159897 0.0 163.16188 0.0 165.030121 0.0 165.032135 0.0 165.034134 0.0 165.054245 2619050.75 165.074371 0.0 165.076385 0.0 165.0784 0.0 165.090454 946904.75 165.106567 6575.878906 165.112488 0.0 165.114502 0.0 165.116516 0.0 166.0401 0.0 166.04213 0.0 166.044159 0.0 166.058365 274451.625 166.074707 0.0 166.076736 0.0 166.078766 0.0 166.080795 0.0 166.095016 62717.710938 166.107193 0.0 166.109222 0.0 166.111252 0.0 167.045258 0.0 167.047302 0.0 167.049347 0.0 167.059586 11475.076172 167.069824 0.0 167.071884 0.0 167.073929 0.0 167.094406 0.0 167.096466 0.0 167.098511 0.0 167.106705 6126.675293 167.114883 0.0 167.116943 0.0 167.118988 0.0 171.102875 0.0 171.105011 0.0 171.107132 0.0 171.117737 11907.625977 171.128067 0.0 171.130188 0.0 171.132324 0.0 173.115768 0.0 173.11792 0.0 173.120087 0.0 173.133041 40133.816406 173.14418 0.0 173.146332 0.0 173.148499 0.0 175.096848 0.0 175.099045 0.0 175.101242 0.0 175.110031 7394.494141 175.121216 0.0 175.123428 0.0 175.125626 0.0 175.13002 0.0 175.132217 0.0 175.134415 0.0 175.147598 39226.003906 175.160324 0.0 175.162521 0.0 175.164719 0.0 177.073517 0.0 177.07576 0.0 177.077988 0.0 177.0914 52171.449219 177.105087 0.0 177.107315 0.0 177.109558 0.0 177.149796 0.0 177.152039 0.0 177.154282 0.0 177.163223 6322.368652 177.17215 0.0 177.174393 0.0 177.17662 0.0 179.088928 0.0 179.091202 0.0 179.093475 0.0 179.107117 47365.457031 179.120773 0.0 179.123047 0.0 179.12532 0.0 181.108643 0.0 181.110962 0.0 181.113266 0.0 181.122513 5191.850586 181.131805 0.0 181.134125 0.0 181.136444 0.0 182.032333 0.0 182.034668 0.0 182.036987 0.0 182.039322 0.0 182.041656 0.0 182.043976 0.0 182.04631 0.0 182.048645 0.0 182.050964 0.0 182.053238 0.0 182.055573 0.0 182.057907 0.0 182.081207 3659643.25 182.104584 0.0 182.106918 0.0 182.109253 0.0 183.061707 0.0 183.064056 0.0 183.066406 0.0 183.085205 386211.4375 183.103989 0.0 183.106339 0.0 183.108688 0.0 184.069 0.0 184.071365 0.0 184.073746 0.0 184.085587 28364.060547 184.097427 0.0 184.099792 0.0 184.102173 0.0 184.104538 0.0 185.118103 0.0 185.120483 0.0 185.122879 0.0 185.132431 6945.048828 185.144379 0.0 185.146774 0.0 185.149155 0.0 185.47937 0.0 185.481766 0.0 185.484161 0.0 185.493744 5777.275391 185.503326 0.0 185.505722 0.0 185.508118 0.0 187.129196 0.0 187.131622 0.0 187.134048 0.0 187.148621 29624.638672 187.160767 0.0 187.163193 0.0 187.165619 0.0 189.072098 0.0 189.07457 0.0 189.077042 0.0 189.091827 19235.566406 189.104172 0.0 189.106628 0.0 189.1091 0.0 189.111557 0.0 189.114029 0.0 189.116501 0.0 189.126373 7689.758301 189.138519 0.0 189.140991 0.0 189.143463 0.0 189.14592 0.0 189.148392 0.0 189.163193 37701.140625 189.178177 0.0 189.180649 0.0 189.183121 0.0 190.079773 0.0 190.08226 0.0 190.084747 0.0 190.097183 6182.706055 190.108047 0.0 190.110535 0.0 190.113022 0.0 191.086441 0.0 191.088943 0.0 191.091446 0.0 191.106491 45722.527344 191.120621 0.0 191.123123 0.0 191.125626 0.0 199.130615 0.0 199.133286 0.0 199.135956 0.0 199.146622 8797.84375 199.159729 0.0 199.162384 0.0 199.165054 0.0 201.139191 0.0 201.141891 0.0 201.144592 0.0 201.163544 127643.898438 201.182693 0.0 201.18541 0.0 201.18811 0.0 202.14975 0.0 202.152481 0.0 202.155212 0.0 202.166122 7754.894531 202.179749 0.0 202.18248 0.0 202.185196 0.0 203.085358 0.0 203.088104 0.0 203.090851 0.0 203.10733 32497.171875 203.120667 0.0 203.123398 0.0 203.126144 0.0 203.159103 0.0 203.16185 0.0 203.164597 0.0 203.178329 47796.847656 203.195374 0.0 203.19812 0.0 203.200867 0.0 205.087723 0.0 205.090515 0.0 205.093292 0.0 205.096085 0.0 205.101654 8291.412109 205.121033 269881.375 205.14624 0.0 205.149017 0.0 205.15181 0.0 206.10556 0.0 206.108368 0.0 206.111176 0.0 206.125198 25230.185547 206.142044 0.0 206.144852 0.0 206.147659 0.0 208.112823 0.0 208.115662 0.0 208.118515 0.0 208.132751 33982.109375 208.149841 0.0 208.152695 0.0 208.155533 0.0 209.095917 0.0 209.09877 0.0 209.101639 0.0 209.115982 26943.646484 209.133362 0.0 209.13623 0.0 209.139099 0.0 215.158585 0.0 215.161575 0.0 215.164581 0.0 215.17955 10429.167969 215.194519 0.0 215.19751 0.0 215.2005 0.0 217.099487 0.0 217.102524 0.0 217.10556 0.0 217.123764 24686.585938 217.138931 0.0 217.141968 0.0 217.145004 0.0 219.115982 0.0 219.119064 0.0 219.122131 0.0 219.137512 18166.224609 219.152832 0.0 219.155914 0.0 219.158981 0.0 231.111771 0.0 231.115097 0.0 231.118439 0.0 231.138428 27047.068359 231.155106 0.0 231.158432 0.0 231.161774 0.0 233.127777 0.0 233.131149 0.0 233.134521 0.0 233.154785 29144.871094 233.171661 0.0 233.175034 0.0 233.178421 0.0 239.122513 0.0 239.126022 0.0 239.129532 0.0 239.147064 11461.40332 239.168106 0.0 239.171616 0.0 239.175125 0.0 241.176956 0.0 241.180511 0.0 241.184052 0.0 241.198273 5443.576172 241.212418 0.0 241.215973 0.0 241.219528 0.0 243.182358 0.0 243.185959 0.0 243.18956 0.0 243.211136 32125.296875 243.232727 0.0 243.236328 0.0 243.239929 0.0 245.132843 0.0 245.13649 0.0 245.140121 0.0 245.154694 7721.379395 245.168961 0.0 245.172607 0.0 245.176239 0.0 250.103302 0.0 250.107056 0.0 250.110809 0.0 250.144577 352392.46875 250.174881 0.0 250.178635 0.0 250.182388 0.0 255.188416 0.0 255.192276 0.0 255.196136 0.0 255.211609 6509.823242 255.227081 0.0 255.230942 0.0 255.234818 0.0 257.128906 0.0 257.132812 0.0 257.136719 0.0 257.152374 7585.770508 257.171936 0.0 257.175842 0.0 257.179749 0.0 257.19931 0.0 257.203217 0.0 257.207153 0.0 257.226715 21404.410156 257.246185 0.0 257.250092 0.0 257.253998 0.0 268.130951 0.0 268.135101 0.0 268.139282 0.0 268.155945 5547.660645 268.172577 0.0 268.176758 0.0 268.180908 0.0 269.196075 0.0 269.200256 0.0 269.204468 0.0 269.225403 10885.648438 269.246155 0.0 269.250336 0.0 269.254517 0.0 297.15451 0.0 297.159363 0.0 297.164215 0.0 297.183655 5226.215332 297.203094 0.0 297.207947 0.0 297.212799 0.0 300.25415 0.0 300.259064 0.0 300.264008 0.0 300.288696 11651.290039 300.313354 0.0 300.318268 0.0 300.323212 0.0 310.129272 0.0 310.13446 0.0 310.139648 0.0 310.165558 20935.339844 310.191925 0.0 310.197083 0.0 310.202271 0.0 317.205933 0.0 317.211273 0.0 317.216644 0.0 317.243439 12037.313477 317.269653 0.0 317.275024 0.0 317.280396 0.0 335.202637 0.0 335.208466 0.0 335.214264 0.0 335.255035 213895.0625 335.297699 0.0 335.303528 0.0 335.309357 0.0 336.213898 0.0 336.219757 0.0 336.225586 0.0 336.260681 40831.335938 336.289093 0.0 336.294952 0.0 336.300812 0.0 365.200104 0.0 365.206696 0.0 365.213318 0.0 365.246429 7934.494141 365.274261 0.0 365.280884 0.0 365.287506 0.0 374.256897 0.0 374.263763 0.0 374.27063 0.0 374.304993 34670.417969 374.344849 0.0 374.351715 0.0 374.358582 0.0 375.260254 0.0 375.267151 0.0 375.274048 0.0 375.308502 9872.310547 375.336121 0.0 375.343018 0.0 375.349915 0.0 377.177551 0.0 377.184509 0.0 377.191437 0.0 377.198395 0.0 377.205353 0.0 377.21228 0.0 377.267517 824270.9375 377.337433 0.0 377.344391 0.0 377.351349 0.0 378.208008 0.0 378.214996 0.0 378.221985 0.0 378.270813 151277.296875 378.319672 0.0 378.32663 0.0 378.333618 0.0 403.231262 0.0 403.238922 0.0 403.246613 0.0 403.285034 20394.410156 403.323456 0.0 403.331116 0.0 403.338806 0.0 419.253967 0.0 419.262115 0.0 419.270264 0.0 419.310974 26077.800781 419.351685 0.0 419.359833 0.0 419.367981 0.0 420.249146 0.0 420.257324 0.0 420.265472 0.0 420.306366 26282.328125 420.355591 0.0 420.36377 0.0 420.371918 0.0 421.166046 0.0 421.174255 0.0 421.182465 0.0 421.190643 0.0 421.256256 1276205.625 421.305267 149420.453125 421.346283 0.0 421.354492 0.0 421.362701 0.0 421.370911 0.0 422.200775 0.0 422.209015 0.0 422.217224 0.0 422.225464 0.0 422.258392 98430.367188 422.291321 221148.65625 422.333008 0.0 422.341248 0.0 422.349487 0.0 422.357697 0.0 447.277069 0.0 447.286041 0.0 447.295044 0.0 447.348877 59108.707031 447.402191 0.0 447.411194 0.0 447.420166 0.0 448.283173 0.0 448.292175 0.0 448.301178 0.0 448.355225 19056.935547 448.400238 0.0 448.409241 0.0 448.418274 0.0 454.532745 0.0 454.541931 0.0 454.551147 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341125 PEPMASS=420.31 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C16:0 (delta mass:238.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C25H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)26-23(25(29)30)20-21-16-18-22(27)19-17-21/h16-19,23,27H,2-15,20H2,1H3,(H,26,28)(H,29,30) INCHIAUX=IPAZGTSTZYXZAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341125 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341125 SCANS=2720 51.137863 935.79657 57.070461 1090.835938 67.054634 1296.481445 71.94735 1339.037842 79.296814 1204.716309 81.069946 1376.561035 83.085915 1310.633301 90.976982 1417.408447 91.054451 1539.502808 93.069908 1660.147217 95.085449 2150.596436 100.406631 1030.499634 109.100914 1645.863647 116.349884 1141.936768 118.362183 1234.020142 119.085442 1708.010132 120.066612 1157.323486 121.100845 1920.258545 123.044113 1990.089111 136.075699 26356.478516 142.683258 1453.53772 147.044144 1240.744629 165.054962 13807.467773 165.091354 10810.414062 182.081268 21847.429688 201.164459 1387.413574 205.12204 2122.725098 321.209503 1897.220947 339.22052 10951.942383 357.230225 10279.023438 379.17691 4891.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016341126 PEPMASS=420.311 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C22:4 (delta mass:314.2611) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C25H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)26-23(22-27)25(29)30/h14-21,23,27H,2-13,22H2,1H3,(H,26,28)(H,29,30) INCHIAUX=KKNAZAWRYOUHQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341126 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341126 SCANS=2721 50.020248 873.566772 55.054909 1378.365845 57.070442 2847.208984 60.044872 8851.085938 64.253868 1117.335693 67.054688 7407.142578 69.070267 4893.479004 71.287941 1042.74353 74.096817 1124.295654 79.054512 8388.533203 80.948212 1335.802002 81.070061 10739.519531 83.08567 1168.866455 88.039429 4536.885254 89.059883 2216.531738 91.054543 9194.610352 93.069992 11566.5 95.085564 10725.829102 101.070808 1341.392212 105.069801 7544.919434 106.050003 23283.925781 107.085716 7375.337402 109.101326 6500.006348 117.069962 2625.182617 119.086029 9561.449219 119.483368 1218.62207 121.101196 8292.833984 125.25898 1485.944336 126.352486 1375.286621 129.018188 2750.700928 129.07016 2934.892334 131.085587 9911.708008 133.101166 8660.263672 135.080948 1263.21228 135.116837 5160.213867 143.085236 4896.111816 145.101166 2666.980713 147.117355 4909.937988 149.096573 2823.582031 155.010773 2533.495361 155.086533 1506.350586 157.101288 5021.435059 159.117142 5460.657715 161.132614 2884.624023 161.636444 1216.614868 171.117188 5275.972656 173.132065 2121.427246 175.148453 1847.482788 175.914703 1184.45105 185.081573 1447.046021 185.132782 5550.808105 187.14888 1327.78833 199.1483 1793.52832 315.267029 2294.862549 335.948944 1331.064941 419.257721 7661.868652 420.258423 2423.001953 END IONS BEGIN IONS TITLE=CCMSLIB00016341127 PEPMASS=420.314 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Taurine-C20:0 (delta mass:294.2918) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C22H45NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h2-21H2,1H3,(H,23,24)(H,25,26,27) INCHIAUX=VQNADUSXOPUIFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341127 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341127 SCANS=2722 79.054497 4139.0625 81.069984 18637.171875 83.085701 6765.283203 85.101135 3185.054932 87.977173 2175.611816 88.677902 2469.381348 91.054161 4728.210938 93.070221 3100.69043 95.085442 20506.230469 97.101189 11328.860352 105.069519 3830.198975 108.011086 5738.812012 109.101013 12850.674805 111.116989 11055.836914 119.085587 3802.435303 121.101059 3402.216064 123.116531 12008.025391 125.132301 2574.033691 126.021858 90720.195312 131.085693 3114.94165 133.100876 4053.224609 137.096664 2185.835693 137.132416 2820.60376 140.941879 2403.561768 145.101151 2786.835449 151.148941 3738.983154 169.050385 2535.734619 169.101135 2800.204834 185.13269 3324.934814 221.466461 2520.38501 222.396286 2797.012207 243.587982 2651.363037 255.876968 2533.48584 420.325256 6882.899414 443.790131 3230.143799 444.923126 2426.244873 END IONS BEGIN IONS TITLE=CCMSLIB00016341128 PEPMASS=420.322 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C18:1 (delta mass:264.2448) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C24H41N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-22(24(29)30)18-21-19-25-20-26-21/h16-17,19-20,22H,2-15,18H2,1H3,(H,25,26)(H,27,28)(H,29,30) INCHIAUX=YUJUNLMIUGXIII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341128 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341128 SCANS=2723 54.02145 4331.546387 55.018127 6257.621094 55.054642 13779.601562 56.049858 7584.01416 57.034016 4990.896973 57.070374 11954.033203 62.410007 5407.032227 67.054543 18051.642578 68.26664 4812.337891 69.070168 29396.904297 70.083572 4367.819336 71.085831 4845.537598 72.081139 7039.220215 78.386444 4408.256348 79.054398 20198.787109 81.07 25622.457031 83.060509 52054.488281 83.085571 21891.044922 85.064926 5274.136719 86.096527 20637.371094 91.053772 10527.900391 93.044594 47699.769531 93.069725 13174.676758 95.060356 126001.15625 95.085464 24310.15625 97.064972 8113.98877 97.101357 8327.963867 104.967834 9334.603516 105.069809 204509.3125 107.049332 5563.910645 107.08551 16299.287109 109.064552 10157.34668 109.101028 12152.204102 110.071243 3566409.75 111.074409 8347.828125 112.086739 16678.693359 115.08844 5508.709473 117.070129 9758.902344 119.085617 13107.958984 119.496902 5555.967285 121.06469 7062.063965 121.100929 14748.066406 122.096283 118332.6875 129.069534 12420.013672 131.085373 15652.964844 132.101761 14644.592773 133.101517 9394.448242 135.117157 9064.288086 138.066132 22615.630859 139.049606 6525.055176 141.069336 9815.932617 145.100815 14002.642578 147.081207 5736.99707 149.096786 10377.878906 155.085953 7256.493652 156.034424 31913.542969 156.076767 2553769.0 157.080307 6007.000488 157.101181 9161.672852 159.116318 6158.873047 161.0952 4643.462891 165.126755 7079.30127 168.066162 5949.342285 169.101593 9883.588867 173.132233 5449.564453 183.117035 5931.532715 185.132202 8014.94873 190.123032 8438.410156 215.142822 5223.447266 238.348526 5791.871094 242.421082 6658.701172 253.195297 9111.827148 266.491821 5224.332031 281.190338 9071.506836 289.216766 6611.075195 299.201355 10514.579102 303.233429 7833.522461 358.32254 9700.842773 374.316681 133459.0 402.241516 9960.072266 402.311279 54106.289062 420.256989 49667.703125 420.322052 928343.625 421.326294 6921.31543 END IONS BEGIN IONS TITLE=CCMSLIB00016341129 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C20:3 (delta mass:288.2452) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C26H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-24(26(29)30)22-23(2)3/h16-21,23-24H,4-15,22H2,1-3H3,(H,27,28)(H,29,30) INCHIAUX=ZBLRUDATZYQXMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341129 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341129 SCANS=2724 78.095932 1197.644165 79.05442 32949.5 81.070061 52536.597656 82.065201 6202.862305 83.085724 13567.961914 85.065071 3142.910156 85.10125 5456.277344 86.096542 693281.1875 88.112175 6401.748535 91.05423 16838.039062 92.182823 1278.661499 93.069977 47481.941406 95.049332 2021.875366 95.085617 60161.644531 97.06501 12644.725586 97.101166 8951.685547 99.080467 2196.626465 105.070015 22377.748047 107.085556 41084.203125 109.064873 2414.199707 109.101326 35670.871094 111.080666 2246.529297 113.096184 2563.817871 117.07 7907.968262 119.085533 22525.525391 121.101189 66580.671875 123.116966 17037.599609 127.111732 1995.35083 131.085587 37654.34375 132.101929 550246.6875 133.101059 22533.677734 135.080353 2894.798584 135.116806 30903.414062 137.096252 9107.09668 137.132324 6193.745605 145.101303 41140.136719 147.11702 11127.015625 149.096008 7776.404297 149.132965 12500.030273 151.111877 2001.891968 151.148697 2342.413818 155.143082 1472.88208 156.476929 1405.658081 159.116959 24931.28125 161.132309 11190.055664 163.111099 2671.174561 163.148376 6818.111328 165.150848 1615.285645 165.163895 3118.352783 171.138412 6483.113281 173.132553 35653.730469 175.1483 14456.025391 177.16362 7677.317871 179.17865 1870.956543 185.132187 1532.367188 187.148178 19454.142578 189.163132 12421.010742 191.179932 13706.666016 193.158981 1482.528442 201.16362 8908.498047 203.179642 6756.991211 205.195496 30299.011719 214.144165 1801.91272 215.179825 7188.756836 229.195358 1809.851807 242.1763 2496.182617 243.211166 2459.236084 245.225601 5044.101074 247.240295 1553.498657 250.252151 10045.755859 259.244965 1648.270142 261.258087 2839.641602 262.252808 119212.429688 268.190582 1509.415405 271.241913 84508.117188 280.263397 12053.626953 287.23819 2154.946045 289.252411 45993.53125 290.813293 1672.242554 352.229279 1468.104614 357.313843 1940.565674 374.341949 36911.96875 402.335907 3121.899658 420.348572 52111.597656 443.203186 1605.11377 END IONS BEGIN IONS TITLE=CCMSLIB00016341130 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C20:3 (delta mass:288.2455) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C26H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-24(26(29)30)22-23(2)3/h16-21,23-24H,4-15,22H2,1-3H3,(H,27,28)(H,29,30) INCHIAUX=ZBLRUDATZYQXMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341130 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341130 SCANS=2725 63.89917 995.860535 67.054657 1516.633667 72.336739 1275.760376 77.969231 1233.46228 80.948112 6755.051758 81.070198 1294.690796 86.096596 27187.433594 90.976669 10906.886719 92.974953 1428.574585 115.800423 1013.864624 117.090866 1212.141357 121.101288 1549.181519 132.10202 19144.214844 145.102402 1436.101685 158.96463 4882.478027 182.870697 1211.330566 199.02681 1179.980225 210.203003 1142.122314 216.923111 2858.485596 271.242523 1559.567627 351.230438 1704.382935 352.230103 1492.732788 421.215668 10031.87207 END IONS BEGIN IONS TITLE=CCMSLIB00016341131 PEPMASS=422.34 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C18:0 (delta mass:266.2632) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C24H43N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-22(24(29)30)18-21-19-25-20-26-21/h19-20,22H,2-18H2,1H3,(H,25,26)(H,27,28)(H,29,30) INCHIAUX=FGJOQQQRZNFKBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341131 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341131 SCANS=2726 50.337669 1254.163574 52.324963 1235.837646 54.068398 1167.143433 55.054729 19192.355469 57.033932 3104.798828 57.070393 28313.578125 58.073669 1886.504395 67.054558 38596.863281 68.05793 1783.767944 69.070221 43457.679688 70.065308 2021.484131 70.073486 2045.266357 71.049446 7754.309082 71.085907 28972.041016 72.081001 2201.218262 79.054283 16754.576172 81.044846 1809.32373 81.070061 80818.664062 81.074837 2611.212646 82.052795 2630.278076 82.073143 2881.513672 83.04921 9627.365234 83.06044 16740.033203 83.085617 34258.363281 84.080704 3305.945068 85.028519 10173.901367 85.064911 9203.630859 85.101173 12776.654297 87.044075 2563.360352 89.059853 1675.828125 91.054024 13488.097656 93.044769 11500.541992 93.069931 36034.144531 94.073334 2783.079102 95.049385 6287.73584 95.060417 35185.589844 95.085526 78467.929688 96.088921 6076.007324 97.064873 23058.960938 97.101212 28098.638672 98.104187 2227.80542 98.984093 23202.109375 99.043915 3148.023438 99.080528 13399.848633 100.075661 1849.98584 101.059792 2380.58667 105.069756 20503.921875 107.049164 2709.993164 107.078972 2394.718018 107.085609 39353.957031 109.064827 7919.322754 109.101181 63759.902344 110.071281 1192930.375 111.04454 2897.547607 111.068092 2465.196533 111.074448 14597.02832 111.080803 7313.809082 111.11673 9110.794922 112.039284 2742.635498 112.087044 7280.625977 113.059967 2144.436523 113.095779 1569.082153 115.075165 3415.810547 117.069893 6465.609863 118.086327 2827.989258 119.085358 24705.865234 121.064613 6444.787598 121.101059 42204.613281 123.080582 7553.970215 123.116867 26596.896484 124.120354 2330.254395 125.060135 15078.085938 125.096115 12160.276367 126.021957 14465.429688 127.111824 1880.911987 129.070023 6773.465332 130.065231 5768.786133 131.085526 15557.93457 132.726059 1813.704346 133.101242 36198.386719 134.104828 3018.813965 135.080353 9594.811523 135.11673 37659.039062 136.083954 2011.553589 136.120316 2391.185547 137.059372 2227.562988 137.096115 8012.231445 137.132339 11776.759766 138.065872 11139.463867 138.091461 1554.856323 139.074707 2174.325928 139.111649 2383.209229 139.67305 1697.91272 140.034393 20222.919922 140.068695 8265.529297 141.090958 1626.409912 141.127151 1927.374268 142.049759 2099.496826 143.070358 11510.013672 143.085419 2393.440674 145.101334 19396.609375 146.10527 2211.40918 147.080414 6622.82959 147.11702 23087.962891 148.120667 2295.659912 149.096207 50287.738281 149.132477 21944.988281 151.075027 15011.357422 151.112305 8794.360352 151.147781 2863.056152 152.07048 8038.203125 153.091095 2423.932617 153.128159 2466.603027 155.010437 46671.144531 155.085007 1848.239258 155.106003 3490.565918 156.076874 870243.3125 157.080963 16847.107422 157.101196 7264.667969 159.116714 23053.242188 160.12059 2177.543701 161.096313 8365.418945 161.132339 20834.65625 163.075516 3083.738281 163.112106 7566.177734 163.147797 11984.750977 164.070786 6573.624023 165.07872 2856.583252 165.090988 29052.703125 165.126541 2079.530518 167.07016 11214.755859 167.082458 2668.956787 169.100677 2750.3125 171.117126 8788.921875 173.132629 15652.71875 175.074814 2748.85376 175.111923 3931.479004 175.148422 22401.664062 177.091019 9397.499023 177.127731 6304.563965 177.164032 6032.055176 179.107178 3095.157227 181.122894 1826.825439 183.11702 2338.922119 184.119598 1740.440308 185.132843 8614.566406 186.058533 13918.333984 187.112244 3176.588379 187.148575 10892.360352 189.092087 2529.589111 189.127121 11277.470703 189.163467 12036.399414 191.106049 11505.452148 191.14357 2219.594727 191.179794 3233.18042 192.109985 2797.230957 193.122833 3413.797363 195.117569 2694.463135 197.080917 2285.321289 197.13382 1895.666382 198.057968 39407.8125 199.110809 2984.562256 199.148438 7572.53125 200.153015 2320.421387 201.127243 2231.973633 201.163727 11531.78125 203.143326 4015.156982 203.178772 11239.448242 205.122787 12314.206055 205.159134 3113.4021 207.136841 1889.526245 213.16423 6773.472656 215.180023 8962.538086 217.157516 2930.899658 217.196396 2713.354004 219.138535 2917.42334 221.15332 2520.091309 223.169525 2146.172852 227.179184 7181.572266 227.19986 3876.257568 229.195541 2795.574219 231.2108 2196.611328 233.153122 2348.584717 236.165543 1974.564819 237.186554 3044.681641 238.181198 2774.915771 241.194443 6513.01709 243.210175 3994.491455 245.190918 2693.083008 245.226822 9947.041992 255.209671 2283.142578 257.226379 3537.048828 259.204132 5282.44873 261.220673 2698.177734 263.236176 8660.833008 267.210693 2474.639893 269.226807 2200.827393 273.187866 3392.794678 273.221252 1718.377075 277.215881 3333.993652 279.233002 2292.746338 287.236755 2177.469971 293.250397 1855.247314 296.147827 7890.822754 297.218506 1906.975586 305.210602 1817.46521 311.264679 1822.093506 323.255096 3905.510498 331.309387 2598.198486 349.031525 1893.496948 360.335693 2470.508545 362.314514 1999.238892 369.278717 2184.645996 376.33194 31822.0625 377.336243 2469.256836 385.310791 12994.27832 386.314178 8906.193359 387.330139 2988.140381 403.326569 11731.731445 403.369141 5224.114746 404.327179 22525.306641 404.372162 3356.497559 421.33197 15540.614258 421.38031 18559.347656 422.336182 376406.6875 423.349365 28536.322266 447.345856 13592.193359 448.352539 3850.569824 END IONS BEGIN IONS TITLE=CCMSLIB00016341132 PEPMASS=422.363 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C20:2 (delta mass:290.261) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C26H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-24(26(29)30)22-23(2)3/h18-21,23-24H,4-17,22H2,1-3H3,(H,27,28)(H,29,30) INCHIAUX=GBBFFBJKERYYDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341132 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341132 SCANS=2727 74.254028 0.0 74.254631 0.0 74.255241 0.0 76.447563 0.0 76.448196 0.0 76.44883 0.0 76.45137 2837.432617 76.453896 0.0 76.454529 0.0 76.455162 0.0 78.188591 0.0 78.189247 0.0 78.189903 0.0 78.192528 2838.75293 78.195137 0.0 78.195793 0.0 78.196449 0.0 81.065216 0.0 81.06591 0.0 81.066605 0.0 81.070068 19573.623047 81.074211 0.0 81.074898 0.0 81.075592 0.0 83.080688 0.0 83.081413 0.0 83.08213 0.0 83.085724 5441.187012 83.089325 0.0 83.09005 0.0 83.090767 0.0 86.088516 0.0 86.089272 0.0 86.090034 0.0 86.09079 0.0 86.096848 674479.3125 86.103638 0.0 86.104393 0.0 86.105148 0.0 86.265289 0.0 86.266045 0.0 86.266808 0.0 86.269852 2720.536621 86.272881 0.0 86.273636 0.0 86.274399 0.0 88.106842 0.0 88.107628 0.0 88.108414 0.0 88.112335 5404.397461 88.116249 0.0 88.117035 0.0 88.117821 0.0 89.014351 0.0 89.015152 0.0 89.015945 0.0 89.019135 3915.22583 89.023117 0.0 89.023911 0.0 89.024712 0.0 89.054199 0.0 89.054993 0.0 89.055794 0.0 89.059776 12287.474609 89.064537 0.0 89.065331 0.0 89.066132 0.0 93.0653 0.0 93.066154 0.0 93.067009 0.0 93.070412 3326.491455 93.073891 0.0 93.074745 0.0 93.075592 0.0 95.07917 0.0 95.080048 0.0 95.080933 0.0 95.086205 25375.767578 95.090439 0.0 95.091316 0.0 95.092201 0.0 109.09301 0.0 109.094086 0.0 109.095169 0.0 109.101654 19858.626953 109.106987 0.0 109.10807 0.0 109.109154 0.0 121.092522 0.0 121.093781 0.0 121.095047 0.0 121.101364 7114.397461 121.107674 0.0 121.10894 0.0 121.110207 0.0 123.108063 0.0 123.10936 0.0 123.110657 0.0 123.117134 6270.367188 123.123604 0.0 123.124901 0.0 123.126198 0.0 132.086075 0.0 132.087524 0.0 132.088959 0.0 132.101913 1080040.375 132.114838 0.0 132.116272 0.0 132.117722 0.0 133.076477 0.0 133.077942 0.0 133.079391 0.0 133.08522 4841.208984 133.092499 0.0 133.093948 0.0 133.095398 0.0 135.105988 0.0 135.107483 0.0 135.108963 0.0 135.116409 6129.456055 135.123856 0.0 135.125351 0.0 135.126831 0.0 137.121338 0.0 137.122864 0.0 137.124374 0.0 137.132004 4214.765137 137.138168 0.0 137.139679 0.0 137.141205 0.0 149.012985 0.0 149.014709 0.0 149.016434 0.0 149.023346 3396.943848 149.030212 0.0 149.031937 0.0 149.033661 0.0 154.998657 0.0 155.000488 0.0 155.002319 0.0 155.009644 3564.217041 155.017181 0.0 155.019012 0.0 155.020844 0.0 183.024429 0.0 183.026779 0.0 183.029129 0.0 183.040878 12628.282227 183.052612 0.0 183.054962 0.0 183.057312 0.0 184.029068 0.0 184.031448 0.0 184.033813 0.0 184.043289 3119.346924 184.052811 0.0 184.055191 0.0 184.057556 0.0 195.104507 0.0 195.107086 0.0 195.109665 0.0 195.122604 18620.998047 195.135544 0.0 195.138123 0.0 195.140717 0.0 207.193665 0.0 207.196503 0.0 207.199326 0.0 207.210648 3712.418945 207.22197 0.0 207.224792 0.0 207.227631 0.0 227.177505 0.0 227.180756 0.0 227.184006 0.0 227.200241 7028.171387 227.21637 0.0 227.21962 0.0 227.22287 0.0 255.200897 0.0 255.204758 0.0 255.208633 0.0 255.231827 39754.222656 255.254456 0.0 255.258316 0.0 255.262192 0.0 273.225525 0.0 273.229797 0.0 273.23407 0.0 273.255493 20121.382812 273.282074 0.0 273.286346 0.0 273.290649 0.0 278.409668 0.0 278.414062 0.0 278.418488 0.0 278.436096 3050.407959 278.453735 0.0 278.45813 0.0 278.462555 0.0 283.234802 0.0 283.239319 0.0 283.243835 0.0 283.261932 3822.010498 283.280182 0.0 283.284698 0.0 283.289215 0.0 291.231506 0.0 291.236206 0.0 291.240936 0.0 291.269226 24398.125 291.292694 0.0 291.297394 0.0 291.302124 0.0 376.285126 0.0 376.292023 0.0 376.29895 0.0 376.35437 148651.734375 376.409973 0.0 376.416901 0.0 376.423828 0.0 377.284302 0.0 377.29126 0.0 377.298187 0.0 377.326019 4859.317383 377.358124 0.0 377.365082 0.0 377.37204 0.0 404.293549 0.0 404.30127 0.0 404.30896 0.0 404.347534 27065.78125 404.396545 0.0 404.404236 0.0 404.411957 0.0 405.308289 0.0 405.31604 0.0 405.323761 0.0 405.354736 12109.496094 405.39389 0.0 405.401642 0.0 405.409363 0.0 422.278625 0.0 422.286865 0.0 422.295105 0.0 422.360962 219669.484375 422.426819 0.0 422.435059 0.0 422.443298 0.0 454.537109 0.0 454.546295 0.0 454.555511 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341133 PEPMASS=423.338 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C18:2 (delta mass:262.2303) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) INCHIAUX=ZEHCKAYEWPPYFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341133 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341133 SCANS=2728 70.80574 1577.164429 71.679611 1650.320923 79.054581 7509.352051 81.07016 30625.431641 83.085732 6324.397461 89.915375 1636.507568 91.054283 11063.316406 93.069946 10628.416016 95.085678 29939.019531 97.065109 3235.76001 97.101433 5975.495117 105.06958 3781.068848 107.085648 8395.112305 109.101059 15067.59668 111.080353 2252.44873 115.054405 7087.895508 117.056885 2877.780518 117.070091 40315.0625 118.065208 6132.558594 119.085648 6475.266113 121.062889 1860.535889 121.101341 6389.671387 123.080193 2258.667236 123.11689 8163.585938 130.065216 19574.615234 131.085495 2016.940918 132.080811 15806.268555 133.101166 7334.308105 135.117447 2145.360596 137.132278 3153.593018 143.073395 23553.955078 144.080978 2667548.5 145.064835 8103.688965 145.084213 2852.32959 147.117142 3030.25293 149.132767 2110.817139 155.059769 3896.5271 156.081192 14786.90332 158.096573 5770.265625 159.092285 13466.602539 159.11673 2218.521973 161.107498 187000.4375 163.1492 2479.4729 168.082397 1906.964355 170.097153 3714.040771 172.07576 4118.907227 175.148636 2533.826172 182.096924 6215.896973 183.10405 2220.63501 184.112381 3785.313965 189.165009 1834.647949 198.128586 2560.996338 226.160629 5492.554199 240.175018 3999.035156 245.226746 6068.58252 263.237427 5019.657227 280.263702 5920.425293 306.279419 6814.395996 374.9151 2442.121094 378.316345 4926.243652 406.311188 68380.976562 423.196564 5201.041504 423.337219 166927.140625 447.342316 2736.698975 END IONS BEGIN IONS TITLE=CCMSLIB00016341134 PEPMASS=424.284 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:4 (delta mass:258.1978) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC=CC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h10-22,25H,2-9,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=MRXTUENVAWOVAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341134 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341134 SCANS=2729 75.038124 3051.331055 81.070396 4946.579102 85.101578 3381.648926 89.060165 18341.285156 91.054741 5782.751465 93.070328 4720.212891 95.086258 3969.82959 105.070129 7100.716797 119.085892 19511.619141 120.080902 201202.765625 121.101387 15124.365234 129.068542 2963.90332 131.049332 3714.924805 131.085938 5727.666016 133.085999 23544.289062 133.101334 17260.287109 135.116898 5690.824219 145.101196 3959.146729 147.116898 19054.236328 149.059753 4629.046387 149.097214 3170.237305 149.132477 4852.020508 157.100632 3039.220703 159.116425 5009.192383 161.132507 34508.898438 163.148239 4669.609863 166.086166 252571.65625 171.116791 5191.205078 173.132355 5904.634277 175.111832 3787.11084 175.147903 46601.847656 185.132462 3615.318604 199.148193 4556.835938 201.163834 3285.592773 217.193832 6943.868164 231.210617 5054.039062 239.148712 46394.34375 241.194275 36376.601562 259.205627 51334.984375 332.02005 2941.62915 333.38974 2939.543701 378.276917 6543.080078 407.336334 3720.949951 424.282806 48114.695312 424.330048 6280.417969 END IONS BEGIN IONS TITLE=CCMSLIB00016341135 PEPMASS=424.306 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C19:2 (delta mass:276.2454) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC=CC=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C24H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)25-21(24(29)30)19-20-23(27)28/h15-18,21H,2-14,19-20H2,1H3,(H,25,26)(H,27,28)(H,29,30) INCHIAUX=NXWNHBHOCAZTQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341135 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341135 SCANS=2730 55.054867 9059.182617 56.050056 4604.138184 57.070427 16787.248047 67.054657 41679.285156 69.070366 14586.699219 69.772873 1596.325073 71.085831 9077.882812 77.14196 1544.637451 78.519279 1594.181763 79.054619 8848.551758 79.523537 1431.958618 81.070152 68743.507812 82.475945 1625.1073 83.085785 17823.433594 84.044632 199288.015625 84.08078 1948.74585 85.028572 2433.448975 85.065109 2667.589844 85.10141 6810.978516 86.096588 3194.99585 86.840492 1735.626221 87.603333 1654.386597 89.139427 1770.764404 91.054398 9904.165039 91.581764 1802.363281 93.070045 13390.496094 93.217506 1711.829224 95.085709 74652.5625 97.065147 9654.952148 97.10144 14804.894531 99.080612 2826.991699 102.055145 177733.234375 105.070015 9042.592773 107.085854 19051.556641 109.101379 40959.292969 111.080574 5287.572266 111.117088 5235.643555 119.085846 13394.963867 119.5354 1672.615112 121.101433 21506.376953 123.116989 24089.9375 126.09108 2978.794434 130.05011 482969.90625 130.76059 1558.693481 131.034668 2140.132812 133.101364 17208.617188 135.117233 13683.688477 137.132462 10583.601562 147.117081 14149.688477 148.060669 581315.4375 149.132858 6096.556152 151.1483 3541.114014 155.143112 2645.297119 161.132904 18499.179688 163.147919 9509.780273 165.163879 3414.399658 169.159622 4092.76123 170.084427 2635.167236 172.040207 1825.001953 175.148453 13038.568359 177.164062 7007.418457 179.180206 3239.15625 189.164139 3010.944092 191.179108 2246.880127 193.195206 3390.457031 203.179306 3257.048828 217.196121 2056.600098 259.242706 29708.21875 277.033234 3725.625977 277.253204 36472.671875 343.262634 2897.907471 360.20108 1879.74707 360.290466 3447.04834 378.2995 8648.830078 406.300354 3019.956299 419.817047 1727.318115 424.249451 23736.707031 424.30658 15036.666992 447.348633 2656.757324 END IONS BEGIN IONS TITLE=CCMSLIB00016341136 PEPMASS=424.38 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C20:1 (delta mass:292.2778) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C26H49NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-24(26(29)30)22-23(2)3/h20-21,23-24H,4-19,22H2,1-3H3,(H,27,28)(H,29,30) INCHIAUX=WUDXVUVDYLYQFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341136 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341136 SCANS=2731 70.073586 3424.427246 71.085693 10514.774414 72.22789 1958.18335 74.096672 2428.102295 75.316101 1836.243896 79.054527 19170.007812 79.405891 1818.375122 81.070145 84944.492188 82.073433 10751.698242 83.049469 1972.875854 83.085777 45572.105469 84.089226 2572.539062 85.064941 3535.882324 85.101395 5490.657227 86.060204 6371.239746 86.096634 2433827.75 91.054398 6595.329102 93.070038 38403.484375 94.073395 3817.789062 95.08567 95240.03125 96.089226 11977.560547 97.064827 6092.094727 97.101372 31476.097656 99.080406 1852.118896 100.039703 2097.920654 105.070023 9598.327148 106.073441 3371.433594 107.085678 37616.378906 108.089134 7002.479004 109.065094 2200.132568 109.101341 60341.21875 110.096672 5433.405762 110.104584 14177.121094 111.080261 5575.856445 111.117004 11893.44043 114.127922 7847.071777 117.06974 2175.579834 119.08567 21506.134766 120.089142 5793.193359 121.101204 46291.722656 122.096451 5144.260254 122.104713 8678.175781 123.116875 32951.171875 124.120293 7307.435059 125.132645 2649.404053 131.085876 6247.074219 132.102051 1339384.25 133.101349 14922.714844 134.104507 6121.024414 135.116943 37061.230469 136.120636 6039.451172 137.09613 6637.478027 137.132812 13622.050781 138.099884 2485.395996 138.136139 4979.739746 143.085434 2246.905762 145.101379 9833.890625 146.104263 3329.519043 147.11676 12965.722656 148.120651 5194.04248 149.096237 7100.776367 149.132751 23826.75 150.136215 8834.667969 151.148651 2479.136475 158.105759 2257.973389 159.117065 9041.289062 160.120193 3278.20752 161.132675 8101.294434 162.135635 4920.143066 163.111038 2239.87085 163.148315 8362.49707 164.151917 4191.220215 165.091171 78317.484375 166.094543 37561.328125 170.107483 1880.334351 171.116943 2714.446533 172.121445 3177.042725 173.131744 7084.563965 174.136154 3002.114258 175.147964 6122.184082 176.153076 2649.950928 177.091385 4464.220215 177.164185 6697.827148 178.094421 2892.781738 178.167374 3750.281738 179.10701 4683.330078 185.132294 2748.029053 186.135178 4267.621582 187.148422 3900.245605 188.151566 2935.468506 189.164154 4020.312988 190.131424 2757.537354 191.106171 3549.958008 191.179855 6152.399414 199.14769 2669.794678 201.163696 5406.884277 202.167618 3827.609863 203.105652 2606.456299 203.180267 5446.541992 204.184311 4499.876953 205.122116 8969.96582 206.125977 5289.267578 206.197693 2604.544189 215.141266 1960.730713 215.179825 3968.868408 216.183319 2794.362061 218.19902 2194.401855 227.179703 2423.89624 227.922363 3153.239502 230.198166 1975.853149 232.141953 2332.950195 244.142151 2154.862549 246.230087 2153.463623 260.246246 2006.735474 275.274017 6662.716797 285.221588 2518.957764 293.285004 13958.945312 331.442322 2029.74939 378.373688 67070.054688 380.225128 2322.010742 406.363434 8446.62207 423.379395 9440.960938 424.332397 6696.785156 424.385071 145066.109375 425.316772 2788.535156 425.377991 2585.563232 447.346985 3961.438965 END IONS BEGIN IONS TITLE=CCMSLIB00016341137 PEPMASS=424.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C23:0 (delta mass:336.3392) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C28H57NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28(30)29-27-25-6-4-2/h3-27H2,1-2H3,(H,29,30) INCHIAUX=RFHVMTVFVSAXGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341137 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341137 SCANS=2732 55.054501 6457.78125 57.070271 16714.648438 67.05423 3347.022949 69.069931 8026.663086 69.785721 2575.319824 69.790276 3262.461182 69.793556 2735.806396 71.085716 11894.543945 74.060043 4325.004395 81.069664 3207.769043 83.085258 5192.17627 85.101067 5164.614258 88.075729 13121.173828 88.112457 2769.00415 95.085449 5284.766113 97.10112 3391.72998 102.091248 9009.132812 116.106865 3207.740723 121.942886 2032.275513 158.153137 2287.94751 165.978134 3610.85083 166.985962 2159.685547 199.965027 11134.044922 247.078934 2317.612061 264.405701 2254.651367 354.374146 27038.726562 365.197235 2716.668213 420.558899 2391.817627 422.523682 2730.862793 424.451385 284763.6875 425.215149 4638.198242 425.287292 7428.960449 425.45285 2753.505859 439.468842 2326.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016341138 PEPMASS=425.349 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C17:1 (delta mass:250.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C23H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(28)27-20(22(29)30)17-16-19-26-23(24)25/h15,18,20H,2-14,16-17,19H2,1H3,(H,27,28)(H,29,30)(H4,24,25,26) INCHIAUX=OLIFIQJZMTWBAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341138 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341138 SCANS=2733 53.239983 2778.564697 55.054775 18206.943359 57.070374 13000.362305 57.84177 2588.963623 58.183857 2405.442871 60.05307 4560.640137 60.056133 92396.3125 60.851009 3016.554199 61.014889 5077.016602 64.97757 3600.18457 65.837296 2571.275635 65.84108 2997.307861 67.054672 22870.691406 69.070259 46247.21875 70.065498 416861.625 70.06842 7517.465332 71.049538 30329.566406 71.085915 6783.214844 71.599792 3164.007568 72.07756 4544.250488 72.081169 44752.425781 74.023903 10724.210938 79.05442 10969.327148 81.070114 47419.8125 83.085815 32716.1875 84.080673 4141.443848 85.076332 5448.129395 85.101425 3233.912354 88.075943 15831.582031 91.887184 4232.174805 93.07003 18452.101562 95.060425 14471.616211 95.08567 51148.855469 97.076111 22695.023438 97.101273 24123.208984 98.060005 4826.766602 99.044395 3052.560547 99.080681 2928.987549 106.33313 5886.310059 106.338867 4331.538574 107.085709 14353.853516 109.101196 21720.017578 111.080795 4571.717773 111.116936 7415.499023 112.087044 236153.03125 112.093071 2709.612549 113.07103 45588.558594 114.102783 55467.5 115.086746 199676.171875 115.093521 2850.781982 116.070709 323481.34375 121.101166 30446.070312 123.116791 9535.457031 125.096695 3715.361572 125.669464 2955.025391 130.097626 59380.25 133.097168 5935.947266 135.117096 28250.734375 137.132507 9812.068359 140.081696 14751.05957 141.065933 8599.626953 141.127167 3297.277832 149.132812 15730.077148 157.108734 28587.03125 158.092606 650811.875 159.076401 13094.084961 163.148163 6209.613281 175.119186 362193.84375 181.730545 3313.016846 184.500061 3473.048096 198.488373 4860.740723 233.226456 7472.322754 247.769302 3483.700928 251.237717 7900.036621 268.263153 5757.627441 319.309418 3678.48999 320.294861 6245.793945 321.328339 5287.039062 322.310364 13558.852539 326.131104 3675.126953 340.413971 3232.240723 362.315826 6095.429688 365.316895 40761.339844 366.300842 123887.3125 407.334747 18471.476562 408.322998 98335.320312 408.376801 6832.961914 425.349121 1578511.875 425.467834 13220.847656 END IONS BEGIN IONS TITLE=CCMSLIB00016341139 PEPMASS=425.353 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C18:1 (delta mass:264.2458) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) INCHIAUX=ROMUWVQJZNLTMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341139 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341139 SCANS=2734 118.070145 82.0 143.074966 121.0 144.080429 3761.0 145.084442 795.0 159.116165 120.0 161.105896 109.0 184.076492 196.0 390.353516 97.0 408.327576 85.0 422.376648 127.0 424.321136 79.0 424.427795 77.0 426.36972 147.0 427.384857 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341140 PEPMASS=425.353 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C18:1 (delta mass:264.2461) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) INCHIAUX=ROMUWVQJZNLTMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341140 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341140 SCANS=2735 71.085899 4753.326172 72.081032 1890.564087 74.096817 3213.593994 77.039192 2298.72583 79.054634 12719.232422 81.070137 28340.955078 83.085831 24629.195312 85.101181 2347.099121 90.976868 5530.277344 91.054207 8098.1875 93.070023 15892.80957 95.049065 1959.253174 95.085732 29977.859375 97.06501 4970.737793 97.101402 16555.748047 103.054474 3096.795898 107.085342 12031.083008 109.101189 15030.546875 111.116913 4951.516602 115.054382 18147.435547 116.049484 2294.579102 117.056976 7355.789551 117.070053 81923.226562 118.065277 9210.579102 119.085716 3292.053223 121.101494 18340.490234 123.041832 4687.084961 123.116737 3730.650146 125.097557 2234.060547 127.054024 4496.54248 128.049118 3611.391113 130.065338 25789.480469 132.080887 25802.320312 135.117004 14967.076172 137.132019 2647.969482 143.073196 47983.605469 144.080948 5548922.0 145.064728 19864.275391 145.084274 8699.870117 149.132446 6819.098633 155.059937 12231.224609 156.081314 5591.836426 158.060501 3523.047363 158.096893 4037.851074 159.092224 3534.918457 161.107498 486561.9375 163.148453 2502.336426 170.059448 2929.156006 170.096191 6187.419434 172.076126 14687.735352 182.097794 3486.666992 184.112076 3033.875977 193.083817 2245.343018 198.092056 3430.710449 237.11084 3767.293701 240.263977 2281.287598 247.241333 5557.316895 265.252106 4684.313965 282.279297 21144.076172 308.296204 16907.957031 310.25174 2612.803467 380.333282 2422.695312 408.326324 135299.21875 425.216522 7571.75293 425.352936 332460.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016341141 PEPMASS=425.353 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C18:1 (delta mass:264.2462) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) INCHIAUX=ROMUWVQJZNLTMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341141 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341141 SCANS=2736 70.065369 1631.527344 71.085983 4268.07666 72.0812 71230.09375 75.67157 1789.347412 78.079193 1654.260864 79.054611 9228.430664 81.070152 34372.496094 81.586075 1785.741455 83.049324 2556.990234 83.085823 21950.138672 85.101608 4020.681885 91.054428 5755.363281 93.070183 20467.359375 94.035889 2373.642334 95.049057 2917.092773 95.085854 32186.169922 97.0653 3209.281738 97.10154 14773.394531 105.070198 7553.614746 107.085678 16377.453125 109.101425 22292.083984 111.081024 2828.30249 111.117157 5145.378906 115.05407 8981.673828 116.049332 2090.833008 117.057365 4942.401367 117.070114 54058.410156 118.065323 7602.644043 118.073242 2083.439209 118.086487 47544.023438 118.095055 2696.468506 119.085899 8598.527344 121.101181 19961.306641 123.042404 2768.332031 123.116852 8057.402344 128.048965 2549.348633 130.065521 18753.419922 131.086395 2243.021973 132.081284 22484.4375 133.101715 6836.790527 135.117325 14007.302734 137.132629 5151.825684 143.073456 24774.427734 143.084671 2776.319824 144.081055 3470184.25 145.064636 10582.322266 145.083954 3576.651367 145.101654 3375.976318 146.096786 2361.464844 147.117035 8469.5625 149.132874 6524.353027 155.060104 4147.390625 156.081329 2535.074707 157.10141 2166.864258 158.060318 3598.165527 159.117645 4998.277832 161.10762 280758.34375 163.149078 5227.955566 165.091064 6497.942871 170.060104 3554.873779 171.117462 2650.176758 172.075836 7963.872559 173.132416 3784.358154 175.148132 2908.936279 177.164398 2992.306152 182.098419 2619.194336 185.134583 2088.128662 187.14888 2997.936768 189.164642 4302.716797 191.180832 2755.658447 215.180542 2042.121216 227.181046 2612.958252 229.195129 2446.142822 231.211365 2462.075684 247.240891 2525.857422 265.252075 3931.928467 269.226257 3283.121338 271.243011 2473.61792 282.278778 8033.346191 308.295166 10187.541016 338.343597 2772.504883 373.684906 2283.19751 380.330963 3165.447998 384.344818 7997.569824 396.326477 2850.606201 408.326996 82429.8125 425.351624 198694.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016341142 PEPMASS=425.354 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C18:1 (delta mass:264.247) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) INCHIAUX=ROMUWVQJZNLTMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341142 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341142 SCANS=2737 72.081116 2422.522705 81.070305 8083.993652 83.08593 5277.880859 90.976852 4582.399902 93.070137 5276.460938 93.121742 1370.159668 95.085648 7188.927246 96.14782 1717.780029 97.101448 1647.267578 97.470467 1444.126221 107.085686 3200.27124 109.101425 7610.333008 111.117149 1388.280273 115.054169 1658.360718 117.070213 6249.379883 118.0867 2282.92334 119.086151 2473.62915 121.101372 6536.851074 123.041664 5584.48291 123.117203 2515.053467 130.065689 2637.858887 132.080948 2554.578613 133.101685 2684.197754 135.116837 3416.352295 137.058029 2200.585449 143.074005 3570.260254 144.081177 539830.4375 145.101944 1893.630249 147.116623 2960.530762 149.133011 3531.871094 155.061188 1906.827881 161.107849 40053.824219 161.132828 2120.450195 163.148056 1601.919189 165.091278 3781.105469 181.084488 2220.262207 220.935516 2436.938965 267.380554 1729.39209 282.279633 2321.106689 288.922791 1642.807617 295.14975 1644.26416 407.364288 1929.347046 408.327179 14002.868164 425.213806 5667.093262 425.35022 33318.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016341143 PEPMASS=426.3 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:3 (delta mass:260.2136) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h12-22,25H,2-11,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ZMJGABYZULDFSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341143 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341143 SCANS=2738 55.01828 1835.398071 55.054688 28602.455078 57.033989 4824.330078 57.070312 44340.644531 58.016762 1661.373169 60.081173 30485.46875 62.060425 2669.856934 65.039131 2637.303955 67.05452 120876.078125 69.033791 3878.196533 69.07016 121785.773438 70.028915 1949.495728 70.065468 2542.946045 71.0494 9287.163086 71.085762 47363.644531 71.117973 2332.806885 72.465576 2198.292236 74.096741 3299.857178 77.038765 3515.643555 79.054337 75917.054688 81.069962 174145.390625 82.073219 3513.265381 83.049423 4448.727539 83.08564 59927.679688 83.090767 1931.089355 84.044685 4929.104004 84.080872 3324.970215 85.02845 254198.65625 85.06485 10097.117188 85.101273 28352.212891 86.096848 2642.05835 87.044334 14501.423828 89.059731 19016.5625 90.846344 4662.779785 91.054108 66014.210938 91.059608 2721.182129 91.407784 1870.427979 93.069832 154933.171875 94.073387 4819.140625 95.048988 9310.237305 95.085472 163021.484375 96.089058 4152.537109 97.064751 12228.220703 97.101082 23022.546875 99.080185 10043.78418 100.075401 2916.041016 101.058952 2111.892822 102.054794 8005.761719 103.054138 51746.820312 105.069901 84936.046875 106.072418 2169.86084 107.049004 23456.416016 107.085487 145213.4375 109.064568 4220.36084 109.101212 122386.71875 110.104347 2663.498291 111.08007 9016.808594 111.116768 4312.006836 113.095619 7262.222656 116.070023 2351.066162 116.985672 2853.869141 117.069641 33134.683594 119.085464 56467.105469 120.080742 5508888.0 121.065117 34822.394531 121.084137 172626.734375 121.101036 164933.234375 122.067688 3090.921387 122.096519 32847.410156 122.104347 4959.430176 123.080956 2670.209473 123.116898 52689.960938 125.096031 3622.789795 125.132233 9022.15625 127.077072 2181.68042 129.069473 4273.113281 130.049545 14986.198242 131.049072 113988.65625 131.085419 63750.183594 132.05246 2382.490479 133.085907 13051.626953 133.101089 62694.925781 133.110428 2949.865479 135.08017 8226.058594 135.116684 140368.265625 136.120392 3436.047119 137.096497 4572.434082 137.132034 18589.806641 139.111221 4845.205566 141.069473 24006.195312 143.085297 12054.629883 144.102173 8985.381836 145.100983 62243.765625 146.062927 3252.985107 147.046402 3120.599609 147.080734 3936.643311 147.116837 55661.921875 148.060226 16727.720703 148.075119 4368.004395 149.059708 147515.515625 149.096115 4576.992676 149.132462 81005.929688 149.144226 2844.026611 150.13559 3675.759521 151.11142 9485.631836 151.148148 8850.454102 153.126816 3626.556641 155.085541 4849.354492 157.101105 10661.501953 159.117111 54870.558594 160.120972 3115.974609 161.132462 44416.726562 162.137039 2245.948242 163.112152 8655.501953 163.147888 52399.644531 164.150513 3288.145752 165.091141 8649.791016 165.126556 7802.444336 165.165222 2720.25708 166.086243 4483444.0 167.089706 182919.28125 167.104706 4155.242676 169.100967 12815.727539 171.116791 4536.20752 171.137985 3168.018066 173.095627 8539.258789 173.132584 60310.625 174.135559 2262.494873 175.11203 7877.568848 175.148361 19931.601562 177.12706 3899.82251 177.163727 31452.453125 179.142715 4120.020996 181.10141 7963.507324 183.116821 7950.563477 185.133347 3437.262939 187.148117 27405.953125 189.164459 3976.630371 191.106522 9697.418945 191.143677 2849.850342 191.179184 4141.005371 193.810867 2269.139404 195.11731 8987.495117 195.137802 4475.615234 197.13205 4740.350098 199.148254 3360.833252 201.16301 10471.742188 209.116486 6738.853027 209.131638 5736.927734 211.148346 4516.931641 215.179337 10329.638672 221.132278 2452.22998 223.149185 3304.859619 225.163528 4367.40918 227.127625 2649.331787 233.191071 3003.902588 233.225464 14280.702148 237.16423 8126.185547 241.194107 2947.02002 243.21048 69313.296875 244.214508 3038.449219 244.650772 3211.674561 247.204987 11317.933594 248.208008 2612.001953 259.206573 4512.162109 261.220978 166649.59375 262.223358 15181.879883 265.252075 2663.969482 267.171997 22606.292969 276.156403 2260.381348 285.18396 4350.588867 290.1763 3241.429199 291.230377 2726.084717 304.189972 2838.066895 305.248474 3273.307129 309.280487 2732.691895 318.204651 9254.456055 321.209198 23849.212891 339.220642 53058.546875 340.224854 4998.752441 357.2323 37828.804688 358.237396 3439.375732 363.268402 26769.591797 367.283661 4462.152832 377.353058 2780.845459 380.247101 3859.439941 380.295074 82647.421875 381.29361 4626.180176 386.262482 16779.599609 391.295563 4086.285156 407.360718 3963.291992 408.291504 7261.501953 409.310089 16579.435547 425.262207 24861.074219 425.29837 5288.030762 425.315521 4487.590332 426.299042 50544.777344 426.357941 101316.765625 427.303314 283299.90625 427.358368 13470.661133 447.346497 27826.046875 448.35318 7465.330566 END IONS BEGIN IONS TITLE=CCMSLIB00016341144 PEPMASS=426.32 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C19:1 (delta mass:278.2596) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C24H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)25-21(24(29)30)19-20-23(27)28/h17-18,21H,2-16,19-20H2,1H3,(H,25,26)(H,27,28)(H,29,30) INCHIAUX=RHXLKUJUGLIHBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341144 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341144 SCANS=2739 76.46051 2914.143799 79.05481 45256.414062 81.070435 285277.15625 82.029373 4130.313477 82.073936 29291.126953 83.049759 14815.28125 83.086067 174176.671875 84.044922 912893.6875 84.081833 2296.575439 84.089294 11503.014648 85.028931 422854.03125 85.04818 34404.59375 85.065315 33207.257812 85.101669 70729.617188 86.032448 15148.548828 86.096817 6307.145996 87.080765 3033.144775 89.060081 11836.241211 91.054657 33732.996094 93.07029 143279.46875 94.073685 6852.691895 95.049728 24692.023438 95.085938 350550.6875 96.089195 23841.322266 97.065323 36443.035156 97.101578 155727.03125 97.10804 3778.762695 98.060349 2785.872314 98.104691 6449.588867 99.044418 17242.591797 99.080971 24313.644531 99.117508 3213.547852 100.039536 11895.998047 101.059731 3841.061035 101.071266 2801.092041 102.055313 640122.6875 103.058723 26098.341797 105.070137 78753.6875 106.073494 5641.499512 107.085854 165297.1875 108.089333 18013.402344 109.064972 40286.824219 109.10144 263783.375 110.104858 25663.941406 111.044159 6097.282715 111.080742 44994.234375 111.117065 82230.390625 111.124809 4637.526367 112.084084 2935.600586 112.120552 3964.733887 113.09639 15754.322266 116.070854 26545.611328 117.070007 11505.897461 118.050369 5203.879395 118.086349 3226.056885 119.049774 2705.760742 119.085663 131547.734375 120.081093 61477.132812 120.089218 12375.398438 121.065086 14408.693359 121.101295 217702.09375 122.104652 23223.273438 123.080124 25766.015625 123.11692 140040.28125 124.120331 13829.998047 125.059296 3785.341553 125.096092 48896.417969 125.132172 28808.507812 127.075142 6287.996094 127.112022 6288.932617 128.034317 59744.449219 129.054901 2613.139893 129.06987 5109.099609 130.049927 1920377.375 130.159424 2642.553711 131.034164 5788.582031 131.053558 94939.65625 131.085419 42017.457031 132.054245 5754.57666 132.089386 3978.110352 133.064804 4171.587402 133.101196 101194.054688 134.10437 15763.208008 135.080719 33632.816406 135.116837 188445.203125 136.120117 21476.765625 137.095886 32016.259766 137.132339 55675.128906 139.111526 31738.328125 140.115158 3964.864746 141.090271 3819.606201 143.085083 23440.474609 144.065964 6048.426758 144.1017 15973.269531 145.101105 81810.0625 145.133591 3976.186279 146.044525 55650.652344 146.104431 10749.171875 147.046875 4629.633789 147.079895 14700.710938 147.116821 97640.578125 148.060333 2193310.75 148.120178 14128.897461 149.044601 6885.844727 149.06398 126555.921875 149.095901 29641.080078 149.132385 126050.601562 150.064774 7092.678223 150.135559 20203.398438 151.075287 15303.425781 151.11171 27082.138672 151.148285 23790.285156 153.090607 4123.873047 153.127563 16188.391602 155.085632 7092.16748 155.106491 5310.242188 157.100906 49246.710938 159.080215 15144.882812 159.116623 82111.851562 160.120636 15281.455078 161.05983 2881.398682 161.096008 17834.09375 161.132339 85858.734375 162.075684 4667.349609 162.135834 11753.136719 163.074478 4956.234375 163.111404 15595.186523 163.147873 66361.96875 164.055664 13257.705078 164.151764 6466.270996 165.090927 23124.996094 165.12793 7003.416016 165.163849 15058.769531 166.085953 54867.527344 167.055252 19046.617188 167.068161 2989.145508 167.088745 4969.861816 167.105484 9183.704102 167.142761 3808.562744 168.056046 3609.398438 169.100769 22873.701172 170.105759 2870.058594 171.080307 11444.657227 171.116882 41127.398438 172.120865 3615.422852 173.095947 43902.984375 173.132294 57740.382812 174.136093 5349.179688 174.792603 3103.883545 175.111588 26695.138672 175.148026 43874.449219 176.151581 4817.104004 177.09082 14348.049805 177.127594 22639.361328 177.163391 35991.96875 178.166672 4648.971191 179.106323 10964.619141 179.143097 6988.559082 179.179428 6259.540527 181.101303 6845.492188 181.158325 5698.402344 183.11673 17947.306641 185.096222 5726.09082 185.132217 34453.535156 187.111984 31224.164062 187.148102 49808.589844 188.151947 11085.141602 189.091339 6793.296875 189.127441 15532.723633 189.163803 42401.636719 191.106049 30452.818359 191.143265 13472.232422 191.179306 24168.208984 193.122086 4454.661133 193.159027 5762.594238 195.116776 13122.295898 195.137024 3999.499268 197.132599 24434.097656 199.112579 10049.217773 199.147751 30152.537109 200.151001 5478.911133 200.735214 2829.42627 201.127655 4189.155273 201.163864 44092.867188 203.107224 4461.884277 203.143219 14542.573242 203.179459 38435.113281 205.122375 15024.358398 205.158752 13065.318359 205.195847 7116.530273 209.132324 14071.405273 211.111588 6104.897461 211.147354 17767.925781 212.150742 4511.425293 213.127151 13555.393555 213.16423 36372.277344 214.167023 3887.009033 215.1427 12803.183594 215.179077 26070.759766 216.182648 11385.339844 217.122101 11212.737305 217.159592 10925.795898 217.195511 32468.734375 218.199463 4772.757812 219.137909 5374.072266 219.174149 10690.703125 219.210114 4695.003906 221.132904 6703.61377 221.153152 3669.915283 221.189926 3344.169922 223.148575 15387.794922 225.12764 4650.865723 225.16394 17808.28125 227.143021 6541.078613 227.179733 24302.130859 229.159286 7096.243164 229.194077 15105.648438 230.197479 3792.067139 231.137497 12873.853516 231.174225 4976.780762 231.210922 12794.864258 233.153412 3882.926758 235.148148 4257.174805 235.241974 4230.5625 237.163437 12506.53125 239.143997 11895.345703 239.179123 11906.345703 241.158875 5572.081543 241.194717 13595.464844 243.137726 10346.101562 243.174591 12209.567383 243.209671 5240.0 245.154053 4085.219482 245.190109 4896.467773 245.22673 4964.329102 247.242157 4607.209961 251.179688 5964.585449 253.159363 3223.145508 253.194382 11847.067383 255.136948 4026.380127 255.174362 6910.700684 255.210495 11890.667969 257.155365 4928.582031 257.188049 4635.980957 257.226746 4706.882812 259.206146 4633.155762 259.240112 3427.059082 261.221588 3926.997559 261.25766 35012.40625 262.261047 5687.648926 263.27359 10919.84375 265.194275 5861.279785 265.251862 11498.412109 266.161011 3962.247559 267.173676 24525.355469 267.211182 4760.730469 269.189789 3599.371826 269.225891 5018.84668 271.242889 5059.200195 273.028625 11055.515625 279.174866 3662.165771 279.207825 4545.578613 279.267639 68548.851562 280.27063 18974.271484 281.18924 3558.495605 281.225555 4626.751465 283.167694 12020.874023 283.204956 6277.394043 283.240631 5684.225586 285.184326 5855.981445 297.220367 3727.977295 297.255035 3584.361816 299.200134 3878.251953 300.16272 4078.468994 301.21579 3154.666992 307.203247 3946.841064 307.241302 3689.160645 317.246552 3239.658447 317.282227 3800.417236 319.228241 3584.886475 324.326355 5046.174316 327.23111 3187.108398 335.294891 5521.964355 339.232605 4220.316895 362.305145 5202.70752 363.266754 4206.45752 365.19397 4492.916504 365.283356 6261.596191 367.286713 5962.740234 371.314667 4181.772461 380.309265 13117.621094 381.278992 12759.837891 381.316162 15139.097656 382.275024 3605.371338 384.94754 3296.932373 385.2146 3410.078613 387.23111 5528.22998 389.287262 4012.075684 391.255035 19767.994141 391.300262 17602.40625 392.265869 4359.556152 403.94165 3478.776367 407.292053 20290.589844 407.337128 5364.802734 408.295563 28909.371094 409.21759 10837.063477 409.27066 15905.119141 409.311432 75260.34375 410.268219 3856.518066 410.31488 6359.654785 425.209625 8401.791992 425.300598 54150.5 425.350403 4131.646484 426.163727 6819.689941 426.308685 64768.484375 426.356506 168862.921875 427.176971 6529.303711 427.224457 30016.689453 427.318085 308631.25 428.225616 8956.436523 428.272736 10243.589844 428.322113 60689.871094 428.375092 6601.804199 447.345947 58570.636719 448.350189 12729.017578 END IONS BEGIN IONS TITLE=CCMSLIB00016341145 PEPMASS=426.336 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C20:3 (delta mass:288.2446) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C28H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h14-23,30H,2-13,24-25H2,1H3,(H,29,31) INCHIAUX=AUUGXXYZJUDMIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341145 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341145 SCANS=2740 79.054253 5164.648926 81.069923 25854.158203 83.085678 2790.959961 85.064735 1434.623901 86.060158 1839.515503 88.874191 1120.56897 91.054115 7602.041016 93.069847 23272.916016 95.085403 27333.845703 97.101097 5390.180664 97.419266 1308.250488 103.054031 4869.617188 105.069862 1980.184692 107.085518 11006.005859 109.100967 15972.576172 111.03437 1174.374512 111.080376 1350.164062 121.064659 380952.78125 121.100899 12843.137695 123.116562 6300.802734 131.0858 2091.634277 133.100632 1671.709839 135.080612 1267.416016 135.116653 6873.82373 136.075516 10248.743164 137.132233 1817.357178 138.091202 112652.007812 145.101151 4695.116211 147.11647 2263.947998 149.13237 4292.04541 151.148376 1694.321167 159.116913 4531.350098 163.14743 1552.636353 164.070038 4779.182617 173.132767 4931.22998 177.163483 1977.401367 187.148529 1459.437744 197.941818 2470.861572 205.194778 1427.729858 206.118011 1909.944458 215.952469 1826.484253 220.133469 2868.438477 248.164093 2908.033691 256.270935 1490.557861 262.179138 2402.525635 271.241608 6365.666504 276.195587 2681.915771 289.253021 5288.884277 302.210693 1428.076782 305.134186 1391.083496 306.139832 2407.107422 344.259094 1567.190796 373.309326 2508.032959 385.253632 1832.30188 391.316803 2103.509521 409.374084 1372.032593 426.217316 2109.252441 426.340942 13104.745117 END IONS BEGIN IONS TITLE=CCMSLIB00016341146 PEPMASS=426.337 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Citrulline-C17:1 (delta mass:250.234) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC=CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C23H43N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(27)26-20(22(28)29)17-16-19-25-23(24)30/h15,18,20H,2-14,16-17,19H2,1H3,(H,26,27)(H,28,29)(H3,24,25,30)/t20-/m0/s1 INCHIAUX=QMMPRNOLNVMBTM-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341146 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341146 SCANS=2741 55.054733 3923.488037 57.070286 3640.819092 59.499043 2269.660889 60.743099 2232.058838 61.07436 2546.356201 62.406479 2186.75415 62.505703 2411.137939 67.054695 8372.980469 69.070244 10266.969727 70.065468 41705.480469 71.700241 2584.023438 74.993721 2418.596191 79.677834 2192.052734 81.070175 15157.493164 83.085777 7257.916016 84.034645 2239.094238 93.07003 6216.220703 95.085609 18097.435547 97.101471 5349.735352 101.931213 2280.690674 107.08564 3317.34668 109.101364 8055.333008 111.08046 2422.466553 111.116913 4225.629883 113.071053 46475.949219 114.05513 15379.888672 115.086815 32301.681641 120.080902 19986.431641 121.101418 7294.558594 123.117188 3462.422119 131.009415 2569.102295 131.853638 2500.914795 132.102264 4391.56543 135.116959 11423.789062 149.132858 7071.815918 151.148239 2907.935547 159.06308 4643.37207 159.076569 123278.695312 163.148239 3027.066406 166.086349 19845.125 195.152359 2899.212158 233.226395 7642.629883 251.237778 7945.864258 268.4534 2537.666992 363.301086 2806.822266 391.300476 3328.154541 409.307129 22817.083984 426.410767 3471.756348 END IONS BEGIN IONS TITLE=CCMSLIB00016341147 PEPMASS=426.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C22:4 (delta mass:314.2601) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC=CC=CC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C27H43N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)29-23-22-26-24-28-25-30-26/h14-21,24-25H,2-13,22-23H2,1H3,(H,28,30)(H,29,31) INCHIAUX=KCJQLXBVMCKUQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341147 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341147 SCANS=2742 79.538391 1250.339478 79.992912 1143.902954 81.069916 5163.944824 83.060402 15971.987305 84.968117 1167.45813 85.065125 1533.783081 89.059662 2757.517822 91.053894 2696.622803 93.069962 2037.172241 95.060295 611332.875 103.075188 2327.073242 105.070068 1945.424927 107.085472 2376.073975 109.101234 3052.673828 112.0868 478527.21875 114.568779 1147.848877 119.424042 1162.855713 120.08046 2308.718262 121.101295 3063.318359 135.11673 5029.192383 137.132492 1827.520386 147.101578 1394.70813 149.132339 1478.962402 161.131607 1994.498047 161.601349 1600.40625 166.086655 1687.249023 211.740219 1357.881958 223.919846 1350.163452 299.250458 1316.900757 341.23175 4006.042969 355.264832 1736.567017 368.065125 1547.940796 373.312927 1700.069824 385.237396 1350.212402 391.28125 5105.544922 408.336884 23765.578125 426.347473 561012.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016341149 PEPMASS=426.395 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C20:0 (delta mass:294.2933) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C26H51NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-24(26(29)30)22-23(2)3/h23-24H,4-22H2,1-3H3,(H,27,28)(H,29,30) INCHIAUX=HZJVLRUHURQUMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341149 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341149 SCANS=2744 71.085915 17684.517578 79.054657 7434.251953 80.049797 5840.971191 81.057495 1707.840942 81.070183 21969.746094 83.085701 10263.234375 85.101456 14345.592773 86.096687 970568.0 91.054398 53746.902344 93.070122 6730.067383 94.065102 8023.284668 95.049179 2282.408936 95.085785 30726.957031 96.089378 1939.045654 97.065163 2012.867676 97.101555 8338.910156 103.054482 23805.242188 105.070038 12274.646484 107.049469 10062.824219 107.085686 6329.371094 109.06469 2422.483643 109.101273 14719.717773 110.103973 1865.830444 111.117065 4921.697754 117.070084 3048.838379 119.086128 2851.215332 120.081184 2539.397949 121.064125 2427.679443 121.101295 5847.515137 122.060944 1845.010986 122.104942 2244.915283 123.04187 3947.293701 123.116798 6113.782715 131.049377 14194.329102 132.102127 548867.75 133.101547 3306.500244 135.116745 3460.936768 137.059845 4191.555664 138.055054 3117.583984 142.14003 1645.894409 143.085022 2177.831543 145.100388 2393.096436 149.132904 2836.157959 151.148056 2486.005859 161.132889 1756.193359 165.091309 10570.976562 166.095612 2024.221802 168.080917 6883.516602 170.096649 28693.642578 175.07431 1811.95166 177.16362 1798.947876 184.112213 27322.839844 216.102264 16156.9375 278.285004 10924.551758 283.981384 2405.398438 290.285553 3061.252197 378.314697 7798.021484 380.28537 3505.873291 380.330627 50376.78125 380.386841 11500.477539 408.377411 2827.818115 426.336578 274957.75 427.355865 26026.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016341150 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C17:0 (delta mass:252.2453) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C23H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(28)27-20(22(29)30)17-16-19-26-23(24)25/h20H,2-19H2,1H3,(H,27,28)(H,29,30)(H4,24,25,26) INCHIAUX=WWBHFCGQCATENY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341150 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341150 SCANS=2745 51.845051 1088.348145 55.054718 2035.958374 57.07045 17410.59375 60.056087 39900.777344 61.12429 1294.82605 63.87833 1291.078979 67.054565 6685.594238 69.070175 6242.913574 70.065483 167652.609375 71.049423 15293.785156 71.068779 2032.165161 71.085892 16055.275391 72.081161 16789.304688 73.028618 1721.643066 74.024147 1678.261719 79.417557 1274.963867 80.948257 1740.485596 81.070175 15592.913086 83.085747 14008.163086 85.06488 1795.913818 85.075989 1341.763306 85.10128 9038.878906 88.075615 6808.969238 95.060394 5574.475586 95.085579 23209.978516 97.076134 8783.349609 97.101372 10990.146484 98.060051 2575.47168 109.101135 14021.376953 111.116425 2339.199463 112.086998 88238.898438 113.070992 22729.226562 114.102737 24551.029297 115.086693 89589.234375 116.070671 124705.351562 123.116631 9182.828125 129.11496 1621.490723 130.097504 23511.435547 131.183502 1400.420044 133.097443 1654.310059 135.116852 1654.139526 137.132477 3460.952637 140.081573 2618.738037 140.107468 1998.072998 141.065628 5886.110352 143.246841 1292.136475 157.108688 12863.164062 158.092621 272747.40625 159.076218 3514.4104 159.096283 7336.996094 175.119141 153472.203125 176.122391 1507.489258 202.720367 1354.745361 253.414261 1356.346313 270.280212 10284.411133 279.078979 1501.266968 324.328674 2970.820068 364.330627 2468.393311 367.332794 20814.498047 368.316162 81052.546875 369.319489 9068.085938 406.006775 1552.84082 409.353851 12558.583008 410.337891 76186.664062 411.339539 8982.500977 427.364655 882027.8125 428.367432 102608.242188 END IONS BEGIN IONS TITLE=CCMSLIB00016341151 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C18:0 (delta mass:266.2609) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) INCHIAUX=AIIVCXFBTONHDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341151 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341151 SCANS=2746 81.069992 10385.595703 83.085548 7810.681152 85.101234 9961.24707 91.054573 3833.233398 95.08551 14436.825195 97.101059 6171.595215 103.054306 4641.943848 109.101028 8968.833984 111.116676 3992.005615 115.054131 11169.505859 117.06987 36763.304688 118.06501 6106.839844 132.080551 23762.880859 143.073334 22778.626953 144.080719 4711010.5 145.064529 7778.994629 147.965134 3628.109131 155.060074 9808.766602 161.107254 458874.375 172.076096 20025.818359 284.294373 65010.707031 310.310333 26655.958984 410.341644 205616.9375 427.368042 238398.296875 440.841705 3620.731934 447.421295 3340.328369 END IONS BEGIN IONS TITLE=CCMSLIB00016341152 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2281) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341152 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341152 SCANS=2747 90.499413 5271.645508 120.080765 94074.375 141.18837 5919.925781 166.08577 54732.933594 223.425537 6600.468262 385.7388 6422.527344 428.309265 9457.140625 430.106476 7914.098145 END IONS BEGIN IONS TITLE=CCMSLIB00016341153 PEPMASS=428.315 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2284) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341153 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341153 SCANS=2748 53.002514 10451.451172 53.038963 4537.070312 53.138657 1848.523926 55.051891 3217.168945 55.054569 98315.296875 56.057903 15007.566406 56.376743 1893.468262 57.033699 4770.879883 57.07019 57371.089844 58.073414 8128.47168 59.049419 11837.397461 60.080868 7430.3125 67.054367 91105.6875 68.057739 12205.533203 69.069984 296514.25 70.065338 8611.854492 70.073303 51388.722656 70.926392 3743.563965 71.049088 3506.591309 71.085732 26913.714844 72.080772 2984.697754 72.089256 2037.418823 75.026352 7867.958984 76.496841 1977.071899 79.054337 30153.693359 80.057648 4337.168945 81.069923 122840.9375 82.07341 17364.78125 82.077492 2907.208252 83.049339 8369.016602 83.085526 100833.210938 84.088707 16212.004883 85.028404 54959.125 85.06469 2202.67749 85.101189 8398.098633 86.096413 10284.328125 87.809235 1987.764771 91.054108 26563.277344 92.057602 2354.531982 93.069908 49924.726562 94.073334 9985.773438 95.048988 2148.458252 95.085548 89012.757812 96.088951 24711.960938 97.064774 10817.59668 97.101036 44097.34375 97.106209 2688.658203 98.104378 14695.571289 99.080376 2267.959473 103.054283 25600.515625 105.069817 35080.191406 106.065475 3986.501465 106.073242 5020.960938 107.049339 9569.408203 107.085587 42725.792969 108.089012 12818.37207 109.064819 3636.159668 109.101265 70497.671875 110.104546 21013.621094 111.080109 2156.161865 111.116737 19775.046875 112.119804 4716.529297 116.070312 3020.166504 117.070107 4195.04834 119.085854 33962.726562 120.080803 582356.375 121.064476 10237.804688 121.101189 37499.234375 122.072998 2681.355225 122.104477 9111.881836 123.080811 3716.893799 123.117012 24343.728516 124.120277 10682.602539 125.059517 2960.843262 125.132637 2704.546387 126.021919 11042.296875 129.069763 2957.637207 131.049118 14021.987305 131.070236 4948.935547 131.085526 11105.120117 132.088974 2693.33252 133.101303 13388.109375 134.104828 2258.605713 135.080673 29731.974609 135.116974 22744.623047 136.084366 9015.793945 136.119675 3591.072754 137.059784 3600.909424 137.096191 73046.273438 137.132446 9338.425781 138.099472 29028.777344 139.075485 8926.172852 143.085083 4241.490234 145.101181 12994.838867 146.104996 6911.179199 147.116776 12216.564453 148.120438 2690.175781 149.05986 8347.025391 149.096161 79828.25 149.132431 14128.871094 150.099319 44509.804688 150.135544 2973.138672 151.075424 51907.925781 151.112305 2679.832764 152.078552 20180.072266 157.100311 4227.048828 158.105026 3506.408203 159.079895 3031.058105 159.116638 11394.924805 160.086868 2038.690918 160.119904 4231.34082 161.095535 4084.916016 161.132187 9979.875977 162.067978 2032.663818 162.099518 2114.111816 163.074463 9681.833984 163.111801 43387.367188 163.147934 3163.073242 164.082504 17553.667969 164.115067 27697.183594 165.091049 680862.1875 166.085007 167813.875 166.094894 241154.171875 166.830399 1989.873047 171.11705 4904.077637 172.122269 2984.785156 173.095322 10159.925781 173.132202 11756.354492 174.10022 3226.691406 174.135635 3277.381104 175.075211 8751.083008 175.111221 21458.828125 175.147995 4494.125 176.081329 10103.350586 176.114731 13796.551758 177.090988 47756.109375 177.126862 3869.014893 177.668625 1999.045532 178.094696 24627.314453 179.106735 13760.158203 180.110107 4924.813965 185.095749 2171.371826 185.132919 3902.130859 187.111298 13792.826172 188.115585 9536.951172 189.0914 20536.837891 189.127228 13407.71875 189.163498 2710.705078 190.09584 19432.861328 190.13031 9519.232422 191.106506 58471.75 192.110199 33693.035156 199.111343 4066.861816 200.115631 3534.998779 201.127792 8791.487305 202.096954 2771.242676 202.130341 8482.086914 203.106323 53970.988281 203.143143 8376.456055 204.11058 36864.144531 204.146667 3586.005615 205.122101 62626.871094 206.125687 49771.90625 215.141983 2423.308105 216.112579 3147.051514 217.121826 3616.848145 218.125702 5063.407715 218.158096 2408.814941 219.137543 15562.883789 220.141312 13441.720703 231.137527 8957.067383 232.141571 15833.470703 233.153198 5000.224609 234.157532 4103.66748 245.154266 3069.638916 246.157379 4093.784912 249.184982 2803.648438 263.237305 3348.914795 273.124237 2488.570312 289.217194 2403.026611 290.218628 4120.583008 302.219421 4502.800293 317.247742 2092.799805 332.265625 4763.049316 345.275696 2605.595947 346.280548 15204.178711 358.281067 2523.854248 360.296265 8364.829102 372.297791 10403.389648 382.310059 13034.900391 384.278076 3150.579102 400.325867 11447.223633 410.347839 12922.932617 413.335358 2914.836914 428.20816 11982.086914 428.297638 59065.402344 428.358856 148109.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016341154 PEPMASS=428.315 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2288) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341154 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341154 SCANS=2749 57.335552 1042.54248 61.538818 909.338379 63.003208 981.319763 67.05455 1521.919922 81.070068 1284.043457 88.039154 1051.232544 95.085739 2579.036865 109.340385 1184.377686 120.080933 51323.023438 130.515289 1091.798218 166.086563 39363.117188 183.212891 1481.786499 427.281494 2940.665527 429.29892 5213.244141 END IONS BEGIN IONS TITLE=CCMSLIB00016341155 PEPMASS=428.315 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2289) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341155 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341155 SCANS=2750 55.05497 21544.650391 57.034103 2989.310059 57.070541 35916.832031 60.081444 2839.154541 67.054817 73666.3125 69.070435 30439.867188 71.086128 13916.732422 72.08136 35320.039062 74.000061 2385.612305 79.054733 22373.613281 81.070328 88752.890625 82.073723 4567.145996 82.956871 2251.339355 83.086052 14904.201172 85.028862 16762.292969 85.101707 4400.707031 86.096909 12690.90332 87.056396 2292.763428 91.05455 26611.880859 93.070259 28920.744141 94.073601 3529.164307 95.04969 3613.676758 95.085815 64687.414062 97.065315 4667.309082 97.101273 9775.280273 103.054352 43238.964844 105.069916 19691.529297 107.049248 13365.749023 107.078674 3176.428711 107.085472 20289.679688 109.101341 29432.732422 118.086388 9219.578125 119.085632 16995.642578 120.080811 1242553.0 121.065125 3900.500488 121.076027 5143.644531 121.084236 94324.140625 121.101486 21933.320312 122.096527 3570.773193 123.116631 6144.579102 125.00016 10565.918945 131.048981 32660.357422 131.085663 4967.239258 132.052261 3337.398193 133.100952 18374.974609 135.116318 10568.22168 137.095993 10879.043945 137.132355 4998.711914 147.116776 4323.430664 149.059586 17545.589844 149.095581 4723.530273 159.115601 4237.859375 161.13176 5003.020996 163.112 4176.703125 163.147903 5064.82373 165.077271 4625.296875 165.090881 107000.921875 166.086014 687105.625 167.089661 60406.859375 175.147964 5540.57666 177.090469 3654.62793 179.180237 3009.080322 184.073334 43905.167969 184.949051 2650.091797 191.106766 2945.643555 197.080811 3078.827393 205.121704 4651.859863 209.249512 2617.135254 232.184052 2497.32959 245.225693 20524.744141 247.671753 2681.937012 254.53421 2679.851074 263.237305 10118.878906 382.309052 26337.394531 427.301147 3649.539307 427.357941 3329.092285 428.314453 32351.804688 428.369812 10124.244141 429.308105 13204.805664 429.371948 31610.726562 430.380615 4704.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016341156 PEPMASS=428.315 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2289) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341156 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341156 SCANS=2751 53.479176 905.321716 63.730976 1157.079346 75.559036 979.134399 77.870827 974.862854 81.069969 1986.039673 95.084999 1084.768677 113.711746 1287.266724 120.080696 43475.53125 120.089211 1872.988281 121.101448 1322.2323 123.116188 1479.185181 132.02211 1515.803223 166.08609 31999.488281 167.089539 1560.564697 357.699463 1241.061035 394.548706 1206.191162 405.71463 1288.778198 END IONS BEGIN IONS TITLE=CCMSLIB00016341157 PEPMASS=428.315 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341157 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341157 SCANS=2752 51.023354 25773.015625 53.038948 38240.300781 55.054543 681021.0625 57.034012 31743.533203 57.070107 231062.5 60.006943 26281.390625 65.038811 84794.945312 67.054329 2801540.5 69.066292 38773.828125 69.069939 596351.75 70.934685 48548.179688 71.085609 121552.054688 77.038429 71899.6875 79.054245 943121.3125 81.06987 2910666.5 83.049255 35120.421875 83.085495 498298.5 85.064415 38130.222656 85.100899 42486.167969 85.404533 23210.107422 91.054146 914893.0 93.069855 1210581.625 95.048874 34305.679688 95.08548 2435085.5 97.064789 169859.6875 97.101143 220752.390625 99.080582 42637.8125 103.054192 2205415.25 105.069839 524192.375 107.049179 571627.4375 107.085472 400472.75 109.101234 939595.625 111.080574 55239.140625 111.117226 36829.066406 117.070198 29025.216797 118.064728 31281.060547 119.085411 335094.40625 120.080711 55906764.0 121.065208 34287.304688 121.101151 433473.25 122.096397 142934.359375 123.116852 408982.21875 131.049133 1338403.625 133.101151 347942.28125 135.116638 219021.3125 137.096329 35517.5625 137.131958 164310.921875 141.12738 36685.558594 145.101227 27829.925781 147.116928 220450.921875 149.059631 632319.125 149.132675 162628.09375 151.112854 28101.308594 151.148239 105244.3125 155.143311 46434.757812 161.132324 291806.15625 163.148087 149244.4375 165.091492 174004.046875 165.163406 55471.867188 166.086182 29487100.0 175.14769 171738.859375 177.162903 29762.539062 179.179565 110904.09375 189.164749 89764.609375 245.226562 712141.4375 263.237396 528067.1875 322.567291 25278.71875 344.258667 37874.808594 365.283295 106664.929688 382.310303 1073850.25 410.309113 43384.671875 428.315918 1080759.5 END IONS BEGIN IONS TITLE=CCMSLIB00016341158 PEPMASS=428.315 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341158 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341158 SCANS=2753 55.054722 4261.487305 57.070274 9023.750977 60.04475 1846.01062 67.054565 6114.552734 69.07016 23663.523438 70.073517 5794.864746 71.085808 6112.115234 72.363037 1204.051514 79.054298 1779.550171 81.069931 12768.112305 82.073135 2493.759277 83.049393 1602.858887 83.085732 10304.186523 85.065269 1408.130371 85.101418 2308.205322 87.044182 1323.657593 91.054245 2350.324463 91.869888 1244.657227 93.069855 4273.855957 94.464951 1278.037109 95.085693 10832.212891 97.06485 4626.686035 97.101273 4798.307617 99.080254 1924.64563 103.054604 1401.463989 105.069778 1885.547485 107.085487 5445.733887 108.088982 2071.95752 109.064857 4029.18335 109.101326 10498.30957 117.706093 1307.493042 119.085602 3196.343506 120.08078 101576.835938 121.101196 5400.499512 122.105362 1346.655029 123.116798 4547.045898 126.055107 1997.967041 128.838226 1130.311035 131.049454 1616.473267 133.100861 6425.381836 135.116608 3103.9104 143.085571 1283.882812 145.101212 3878.29834 146.104446 2271.394043 147.116745 2992.660156 148.120285 1755.319824 149.059784 2578.006348 149.132538 1795.005493 157.101364 1814.262451 159.117676 1941.237793 160.120621 1520.954224 166.086227 72234.078125 172.132858 1831.921143 182.080994 6674.193359 208.09729 2881.663574 225.161865 1842.724976 240.183243 1860.897217 245.225342 2808.167725 263.23526 1873.677002 285.184448 1980.850098 286.186615 2281.484619 369.314117 7758.701172 382.312775 3003.73999 410.308441 4242.058594 410.355072 2310.36499 428.314026 17328.994141 429.281158 3672.54126 434.454285 1607.626953 END IONS BEGIN IONS TITLE=CCMSLIB00016341159 PEPMASS=428.315 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341159 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341159 SCANS=2754 55.09549 1148.030884 73.745094 969.651367 95.085754 1331.623901 105.485146 1284.146118 114.53038 1162.137939 120.080772 46931.976562 120.089088 1942.270752 125.133591 1260.405762 166.086227 36135.933594 206.557129 1383.128418 267.76236 1236.925293 304.27417 1287.22644 428.317078 2272.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016341160 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341160 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341160 SCANS=2755 81.070374 98233.382812 83.085999 13271.212891 83.77536 6040.282227 88.136696 5923.557129 90.844162 6923.571777 91.054344 9619.088867 93.070175 15336.538086 95.085869 101326.992188 96.110512 7454.511719 103.054558 12873.569336 105.069984 11260.666016 109.101379 77575.351562 119.085907 12204.878906 120.080879 2605992.25 121.101151 41215.179688 122.096527 11814.710938 123.116974 51635.355469 123.842155 6717.443359 130.653732 7087.203125 131.049164 38463.851562 133.101456 16540.703125 135.116272 24980.646484 137.132477 14555.849609 141.126556 8925.250977 147.116348 27539.974609 149.059891 62585.714844 149.132477 27844.568359 151.148697 8400.754883 155.142776 12467.629883 161.132538 41791.730469 163.148041 14081.567383 165.163284 10533.860352 166.086121 5080258.0 175.147369 14202.694336 179.179092 32439.083984 205.756073 7472.593262 209.188263 6733.727051 216.466705 6942.900391 244.641006 13476.993164 244.662582 10836.773438 245.225769 112396.25 263.236481 100157.257812 365.283112 14322.324219 382.309937 308314.0 405.207397 7259.835449 410.304077 37366.953125 428.315125 561601.5 END IONS BEGIN IONS TITLE=CCMSLIB00016341161 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341161 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341161 SCANS=2756 77.039467 5837.56543 79.054871 35283.648438 81.070541 157354.515625 81.379509 3583.426025 82.073891 7123.223633 83.086143 44757.03125 84.987976 3262.401855 85.065453 5518.071777 85.101944 10354.93457 86.097176 6130.814941 90.091698 5854.664551 90.846962 7097.717773 91.054741 32635.007812 92.822166 3542.42627 93.070457 67537.34375 95.049866 11049.797852 95.086037 154781.671875 96.089149 3788.931885 97.065353 10326.086914 97.101601 28980.191406 99.080803 7006.689453 103.05455 73658.59375 103.061424 3634.431152 104.992798 13280.438477 105.070282 24022.585938 107.049271 15756.041992 107.085991 35598.910156 109.064934 3253.238037 109.101601 88383.476562 109.109055 5952.044434 110.104515 4462.554688 111.080727 8750.003906 111.117165 11846.62207 113.096466 5779.066406 118.274139 3661.438965 119.085899 24027.154297 120.081062 3388111.5 121.065132 4034.383545 121.101486 54559.035156 122.097023 15980.054688 122.104599 4359.546387 123.117111 53861.28125 125.09626 7980.511719 125.132454 7529.155273 129.069244 4054.049316 131.049347 69748.4375 131.08551 8193.796875 133.100876 30087.587891 135.080292 4105.414551 135.116928 32068.263672 137.095993 7380.678711 137.132553 22071.597656 139.111771 6704.230469 141.127258 4839.467773 143.085205 5342.095215 147.116882 26669.089844 148.074936 3955.374512 149.059723 76172.757812 149.095673 22045.802734 149.133118 24312.548828 150.099686 7871.107422 151.075348 9935.15625 151.110855 5232.342285 151.148102 13244.960938 152.078293 4390.687988 159.117203 4693.753906 161.132645 29679.714844 163.112305 4224.318359 163.147919 22399.605469 165.091171 175764.890625 165.164093 3591.416748 166.086197 2468388.75 172.169342 13418.149414 175.148178 22163.396484 177.0905 10509.222656 177.128403 4534.549805 177.162674 6853.319824 179.179642 11101.779297 185.132812 4329.237793 188.533096 3419.474609 189.090057 4524.293457 189.125916 4501.95166 189.163376 10316.132812 191.106262 9291.505859 192.10994 7496.220215 193.121506 3664.959717 197.968277 3481.59668 203.106689 3471.669189 203.177902 3281.316406 205.121658 14863.047852 206.12558 13177.240234 217.192642 4513.677246 233.152557 3772.20459 233.704285 4163.311523 244.650162 9000.199219 245.204483 3349.847656 245.227066 43045.691406 263.237091 31442.070312 264.267883 11077.136719 282.277252 13525.168945 300.287506 10559.454102 309.006897 3431.898682 327.225769 18418.800781 330.240753 4409.25293 365.280182 10938.105469 369.31076 5376.259277 382.310791 68204.765625 387.245148 22715.054688 387.288605 6228.024902 393.333496 3890.180176 396.363129 4556.077637 410.306641 10865.419922 428.310516 102587.703125 428.386261 55756.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016341162 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341162 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341162 SCANS=2757 74.253242 0.0 74.253845 0.0 74.254456 0.0 79.048653 0.0 79.049316 0.0 79.049988 0.0 79.054649 76686.109375 79.058617 0.0 79.05928 0.0 79.059944 0.0 81.061554 0.0 81.062248 0.0 81.062943 0.0 81.063629 0.0 81.064323 0.0 81.065018 0.0 81.069832 334590.9375 81.076088 0.0 81.076775 0.0 81.077469 0.0 82.068405 0.0 82.069107 0.0 82.069817 0.0 82.073341 8839.030273 82.076149 0.0 82.076859 0.0 82.07756 0.0 83.044571 0.0 83.045296 0.0 83.046013 0.0 83.048882 8227.582031 83.052528 0.0 83.053246 0.0 83.053963 0.0 83.079819 0.0 83.080536 0.0 83.081253 0.0 83.085564 50655.875 83.089798 0.0 83.090515 0.0 83.091232 0.0 85.05957 0.0 85.060318 0.0 85.061058 0.0 85.064781 9182.045898 85.068504 0.0 85.069244 0.0 85.069992 0.0 85.096794 0.0 85.097534 0.0 85.098282 0.0 85.101257 9028.616211 85.104973 0.0 85.105721 0.0 85.106461 0.0 86.054916 0.0 86.055679 0.0 86.056435 0.0 86.060219 7014.617188 86.063248 0.0 86.064003 0.0 86.064766 0.0 86.091278 0.0 86.092033 0.0 86.092789 0.0 86.096581 10499.613281 86.100319 0.0 86.101074 0.0 86.101837 0.0 87.073967 0.0 87.074738 0.0 87.075508 0.0 87.076279 0.0 87.080132 58645.765625 87.084785 0.0 87.085556 0.0 87.086327 0.0 88.070518 0.0 88.071304 0.0 88.07209 0.0 88.076004 12084.49707 88.079895 0.0 88.080681 0.0 88.081467 0.0 90.836357 0.0 90.837173 0.0 90.837997 0.0 90.842102 6507.931641 90.847031 10951.797852 90.85099 0.0 90.851814 0.0 90.852631 0.0 91.047623 0.0 91.048447 0.0 91.049271 0.0 91.054214 72143.1875 91.059296 0.0 91.06012 0.0 91.060944 0.0 91.922585 0.0 91.923416 0.0 91.924255 0.0 91.925087 0.0 91.925926 0.0 91.926758 0.0 91.927597 0.0 91.928436 0.0 91.929268 0.0 91.93013 0.0 91.930969 0.0 91.931801 0.0 91.93264 0.0 93.0625 0.0 93.063347 0.0 93.064201 0.0 93.07016 123678.046875 93.075264 0.0 93.076118 0.0 93.076965 0.0 95.076195 0.0 95.07708 0.0 95.077957 0.0 95.085869 281521.6875 95.092018 0.0 95.092896 0.0 95.093773 0.0 96.082169 0.0 96.083069 0.0 96.083961 0.0 96.089317 26145.802734 96.09388 0.0 96.094772 0.0 96.095665 0.0 97.058029 0.0 97.058937 0.0 97.059845 0.0 97.064377 38605.976562 97.06971 0.0 97.070618 0.0 97.071526 0.0 97.094208 0.0 97.095116 0.0 97.096024 0.0 97.101471 52786.839844 97.106041 0.0 97.106949 0.0 97.107857 0.0 99.073318 0.0 99.074249 0.0 99.075188 0.0 99.080803 21056.03125 99.085304 0.0 99.086243 0.0 99.087181 0.0 103.045357 0.0 103.046349 0.0 103.04734 0.0 103.048332 0.0 103.054283 140950.40625 103.061508 0.0 103.0625 0.0 103.063492 0.0 105.061119 0.0 105.062141 0.0 105.063164 0.0 105.064186 0.0 105.070312 77924.90625 105.07637 0.0 105.077393 0.0 105.078415 0.0 107.041641 0.0 107.042694 0.0 107.043747 0.0 107.048996 26166.361328 107.054268 0.0 107.055321 0.0 107.056374 0.0 107.07634 0.0 107.077385 0.0 107.078438 0.0 107.085793 110541.296875 107.092072 0.0 107.093124 0.0 107.094177 0.0 108.081772 0.0 108.08284 0.0 108.083908 0.0 108.089233 8895.914062 108.093483 0.0 108.094551 0.0 108.095612 0.0 109.091721 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0.0 411.283813 0.0 411.31546 10420.40332 411.355042 0.0 411.362946 0.0 411.37085 0.0 412.330139 0.0 412.338074 0.0 412.346039 0.0 412.377808 7307.60498 412.409576 0.0 412.417542 0.0 412.425476 0.0 427.190094 0.0 427.198486 0.0 427.206848 0.0 427.240356 5938.016113 427.315735 39599.171875 427.367676 0.0 427.376038 0.0 427.38443 0.0 428.24054 0.0 428.248932 0.0 428.257355 0.0 428.316193 82213.648438 428.365021 0.0 428.373444 0.0 428.381836 0.0 429.198792 0.0 429.207214 0.0 429.215637 0.0 429.257812 21348.888672 429.323944 38828.296875 429.367523 0.0 429.375946 0.0 429.384399 0.0 430.204193 0.0 430.212677 0.0 430.22113 0.0 430.255005 7640.644043 430.288849 0.0 430.297333 0.0 430.305786 0.0 430.331177 10277.547852 430.391937 161369.421875 430.441315 0.0 430.449768 0.0 430.458252 0.0 447.285614 0.0 447.294586 0.0 447.303558 0.0 447.34845 24930.423828 447.393311 0.0 447.402283 0.0 447.411255 0.0 448.292267 0.0 448.30127 0.0 448.310272 0.0 448.346313 9277.835938 448.391327 0.0 448.40033 0.0 448.409332 0.0 452.426086 0.0 452.435211 0.0 452.444336 0.0 452.480865 6235.867676 452.517365 0.0 452.52652 0.0 452.535645 0.0 459.584076 0.0 459.593414 0.0 459.602783 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341163 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341163 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341163 SCANS=2758 81.070488 5157.45166 95.086128 6882.408203 98.043762 2416.321533 116.527283 2568.962891 120.081078 132461.171875 121.101624 2956.086914 128.21608 2693.483887 165.091064 10997.369141 166.086075 92809.265625 196.50032 2623.036133 245.225891 2446.072021 353.692688 2543.571045 428.314423 4442.29834 END IONS BEGIN IONS TITLE=CCMSLIB00016341164 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341164 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341164 SCANS=2759 54.143768 15648.383789 55.054749 147444.28125 56.877747 18237.240234 57.033997 24750.599609 57.070358 205265.96875 58.308094 19162.697266 60.081219 150841.796875 66.739426 24878.287109 67.054619 1091452.375 69.070244 357490.5 71.049362 22547.539062 71.085861 119074.257812 71.615593 18085.560547 77.03862 36993.339844 77.870483 17563.130859 79.054413 294003.90625 81.070091 1434031.875 81.857063 19086.666016 83.085716 353864.21875 85.028587 1264854.625 85.06472 41995.445312 85.101341 88317.335938 90.846558 49470.105469 91.054337 315988.875 93.070015 438743.15625 95.085609 1418559.25 97.064781 120479.703125 97.101433 209160.5625 99.080482 35617.382812 103.054131 382085.28125 105.070076 288290.46875 107.049225 133647.734375 107.080414 17856.455078 107.0858 317398.28125 109.101379 704823.875 110.104004 26934.236328 111.080795 37833.085938 111.116707 29166.082031 119.085724 240015.59375 120.08091 39707524.0 121.084343 1095690.0 121.101173 424225.625 122.096741 168431.46875 123.116966 436769.84375 131.049316 826888.1875 133.101212 408904.34375 135.116623 242001.609375 137.096954 32291.416016 137.132584 130490.210938 141.126801 37574.683594 145.101898 23596.779297 147.117081 283220.59375 148.07634 32937.511719 149.048355 36928.914062 149.059891 877756.25 149.132782 193046.953125 150.063232 26923.666016 150.1362 20957.861328 151.148666 42285.476562 155.143005 45246.679688 161.132568 299213.4375 163.147812 165896.46875 166.086502 30928586.0 167.090088 856643.1875 175.148315 195412.375 177.163895 29561.759766 179.179169 98040.65625 189.164215 79446.84375 203.179184 22935.689453 244.652359 84612.351562 245.226395 335210.0625 263.23703 289947.34375 330.242676 31271.902344 365.284088 93751.039062 369.295349 31748.806641 382.310699 574154.1875 383.311829 33202.273438 427.307434 118762.335938 428.314453 268744.125 428.37326 454051.53125 429.371368 25496.210938 447.343994 34901.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016341165 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2294) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341165 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341165 SCANS=2760 55.054653 25708.947266 57.033993 4426.632324 57.070366 38156.507812 58.073471 2940.673828 60.0812 3355.219971 67.050934 5379.765137 67.054565 150212.515625 68.057793 2053.951416 69.070183 59261.246094 71.049377 5185.062988 71.08577 22426.429688 71.118301 3361.151123 74.096603 3031.061035 77.038445 5331.742676 79.054405 37708.664062 81.070023 224553.734375 82.073441 4468.765625 83.04921 3331.28833 83.085732 60887.890625 85.028465 27700.929688 85.064705 4667.425781 85.10173 7994.979492 86.884537 2238.241943 87.044052 5181.958008 89.059776 10327.858398 90.467079 2485.597168 90.846405 3997.610352 91.054085 43612.53125 91.930687 2480.621094 93.069923 63869.785156 95.04911 3181.659668 95.085518 222479.09375 96.088654 3890.07959 97.064926 19191.390625 97.101181 35777.15625 99.080391 2588.296387 103.053886 43818.964844 105.069885 37349.175781 107.049225 23294.376953 107.085518 50448.40625 109.065163 2643.227295 109.101273 119762.59375 110.104271 2810.152344 111.080475 10900.047852 111.116692 11765.539062 113.096085 4364.707031 117.069839 3656.757812 119.085724 31822.488281 120.080772 5468437.5 121.075745 5119.342773 121.084175 154051.984375 121.101105 70012.789062 122.096764 29407.613281 122.104385 4991.894043 123.080238 3620.023438 123.116882 64427.730469 124.698341 2736.185303 125.095818 5011.539062 127.111366 3310.006104 129.069443 2564.995605 131.049164 112216.445312 133.100998 58533.273438 134.105118 3105.642334 135.116699 37928.878906 137.096359 3257.145264 137.132782 26256.169922 147.116989 36580.976562 148.075592 10586.993164 149.059753 144539.8125 149.132843 26866.638672 150.063004 3670.121338 151.111298 2961.240967 151.148453 14787.501953 153.12767 2941.359619 155.143417 4907.3125 161.132721 41671.433594 162.135376 2975.583496 163.147705 26241.810547 165.091019 3221.80542 165.16391 12316.713867 166.086349 4326305.5 167.089798 157241.53125 175.148346 32925.648438 177.164078 11274.055664 179.179504 12770.177734 189.164474 11009.977539 191.178802 3180.927002 244.653336 3694.803467 245.226089 49119.679688 247.244598 2884.711182 263.236694 41102.574219 291.267578 2767.534424 330.240723 4950.164062 365.286743 4855.242188 369.299255 5840.188965 382.310699 76552.070312 383.314514 5137.132812 395.665344 3141.533691 427.30307 373923.6875 428.308685 206288.46875 428.368042 10045.026367 429.3125 16321.699219 438.320496 2712.778809 447.345978 20224.994141 END IONS BEGIN IONS TITLE=CCMSLIB00016341166 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341166 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341166 SCANS=2761 81.070831 146.0 93.065224 92.0 95.086037 230.0 103.053856 452.0 105.066826 87.0 107.049248 164.0 109.099854 158.0 119.084686 96.0 120.080643 14478.0 121.083839 1231.0 123.113007 88.0 131.047485 461.0 133.10202 120.0 135.11972 93.0 149.058807 563.0 149.131989 111.0 150.059845 96.0 161.132248 131.0 166.085999 6164.0 167.088684 667.0 245.211029 77.0 263.237518 147.0 429.32309 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341167 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341167 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341167 SCANS=2762 53.742573 921.424316 55.956131 1019.293762 58.694324 1133.257446 64.903519 1107.14563 69.070221 1228.164062 72.313805 1024.442505 72.375359 989.835388 81.069946 1506.381226 86.812637 1196.457642 95.08551 1564.360474 97.815971 1272.450806 103.271057 1078.19043 109.101631 1709.102051 120.080826 51465.988281 121.084145 2134.289551 166.086319 35720.660156 193.566315 1316.008911 241.445419 1425.947021 280.568634 1253.357666 309.938477 1257.073608 387.181763 1486.789185 421.814392 1363.356812 428.456543 1215.272949 END IONS BEGIN IONS TITLE=CCMSLIB00016341168 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341168 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341168 SCANS=2763 50.894306 947.569946 67.054695 2183.626953 81.070038 2467.424805 85.028557 5308.13916 95.085655 1702.272949 100.456444 1289.261353 109.101654 1705.208496 120.080841 85613.34375 121.084152 1637.17627 123.937035 1448.864258 124.144363 1104.556885 131.048645 1986.661377 166.086395 54506.960938 167.089371 1439.989746 184.889374 2183.916992 387.183044 1384.93689 END IONS BEGIN IONS TITLE=CCMSLIB00016341169 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341169 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341169 SCANS=2764 77.039078 7401.3125 79.054817 48079.21875 81.070496 191692.65625 82.073723 5586.554688 83.086067 53356.796875 84.044777 7229.847168 84.088974 4238.253418 85.065376 7279.991211 85.101547 12283.850586 86.096497 4270.083984 90.091736 4662.307617 90.846901 6690.345703 91.054665 52064.503906 93.070419 79497.453125 95.049507 13255.916016 95.086014 191848.375 96.089256 9322.350586 97.065323 18911.716797 97.101646 35580.160156 99.080666 20538.59375 103.054581 104770.90625 104.992821 36292.25 105.070297 59314.421875 106.072891 3955.145996 107.049301 20861.113281 107.08606 52200.972656 109.101555 111627.078125 110.104568 4377.820312 111.080635 9766.175781 111.117073 14364.608398 112.076378 5323.557129 113.096474 5653.112793 115.117271 3790.757568 117.057121 4165.80957 117.070343 5784.595215 119.08577 29849.134766 120.081047 4896800.0 121.101311 64862.542969 122.097107 29139.535156 122.104515 5887.976074 123.081474 4739.787109 123.117142 68961.015625 125.096283 10296.583008 127.111465 4353.198242 128.070251 4640.126465 129.069794 6465.229004 130.050278 5687.105469 130.12265 44414.140625 131.049316 110705.726562 131.085526 8060.200684 133.101135 51022.070312 135.116806 41493.074219 137.096329 15544.008789 137.132767 24943.380859 139.111221 5692.886719 140.106613 7507.602539 141.069443 4647.980957 141.126907 6592.135254 143.085419 8968.092773 144.102219 11439.78418 145.100723 8287.814453 147.116852 40565.589844 148.075897 9505.916016 149.059692 119054.992188 149.095551 18484.431641 149.132767 26302.269531 149.363739 4518.040527 150.099518 7834.23291 150.13588 5449.041992 151.074905 7444.631836 151.111053 9228.660156 151.147949 11483.825195 152.107132 13169.626953 155.143005 8694.399414 159.117416 9903.21582 160.121048 4818.697266 161.132767 49100.882812 163.113037 6129.856934 163.147873 30753.1875 165.09108 162177.90625 165.164764 9401.045898 166.086212 3610335.75 172.097626 5483.254395 173.133026 8495.758789 175.112427 5141.342285 175.147964 36255.4375 177.163818 9492.858398 179.143982 6202.021973 179.179764 12694.108398 185.133301 6697.987793 189.164124 12298.482422 191.106293 11949.941406 191.179291 4809.294922 203.107605 8862.201172 205.122971 19085.833984 206.126251 14168.34375 211.148666 4968.814453 213.164398 5134.001953 217.12355 3715.787842 217.1931 4762.638184 244.128204 4819.638184 244.650696 8227.944336 245.226654 66375.632812 263.236938 30561.111328 311.2948 8373.227539 325.295074 11713.619141 327.227295 90602.703125 327.266296 5718.974609 330.243103 6282.749512 334.895203 4298.924316 344.259552 5611.618652 361.271454 7337.276367 365.282959 9210.170898 368.317444 8613.998047 372.299438 5327.04248 382.310364 105168.421875 384.363129 5943.645996 387.248108 91503.765625 393.339508 5810.309082 410.311188 8292.930664 410.362305 12141.505859 428.316162 53708.773438 428.390167 461638.375 447.348663 6829.475586 END IONS BEGIN IONS TITLE=CCMSLIB00016341170 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341170 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341170 SCANS=2765 67.055962 312.0 79.053818 295.0 81.070518 1240.0 82.0728 99.0 83.050056 83.0 83.086319 271.0 91.054657 364.0 93.07093 1037.0 94.072281 77.0 95.050163 159.0 95.085678 2145.0 96.090034 287.0 97.064568 211.0 97.101181 158.0 103.05426 3437.0 104.056984 427.0 105.070648 791.0 106.072784 109.0 107.049614 1279.0 107.085571 729.0 108.054276 100.0 109.101242 1377.0 110.103004 91.0 111.082336 171.0 113.09697 138.0 114.093216 78.0 119.084396 520.0 119.839897 73.0 119.95916 78.0 120.080513 105693.0 120.232124 122.0 121.083778 9980.0 122.086365 346.0 122.129112 81.0 123.083061 89.0 123.117889 676.0 124.12043 137.0 131.000839 80.0 131.049026 3659.0 132.051651 404.0 133.101059 842.0 134.104904 190.0 135.091415 96.0 135.115387 589.0 136.123291 124.0 137.129944 444.0 145.100327 90.0 147.089844 128.0 147.115494 812.0 148.074173 227.0 148.120941 77.0 149.059784 4977.0 149.131699 417.0 150.06282 508.0 150.136826 77.0 151.07106 159.0 151.116104 77.0 151.151611 122.0 153.126709 121.0 161.131317 707.0 162.137299 132.0 163.146851 498.0 165.162384 97.0 166.085983 42130.0 167.089523 5083.0 168.091431 352.0 174.140762 79.0 175.148071 451.0 176.151627 95.0 177.162506 169.0 179.179871 104.0 189.163773 199.0 193.163574 100.0 203.177689 87.0 245.225555 657.0 246.229523 119.0 263.236389 1006.0 264.238281 167.0 382.309509 372.0 383.311981 90.0 428.314392 75.0 429.320831 93.0 431.322998 76.0 431.370056 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341171 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341171 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341171 SCANS=2766 79.054756 12375.990234 81.070404 163166.421875 83.086105 42539.664062 85.101341 8712.890625 90.846771 11710.427734 91.054756 33238.558594 93.070358 58142.394531 95.049538 6104.529297 95.085915 155404.5 97.064911 26469.205078 97.101738 32426.328125 99.081261 10482.626953 103.054405 62923.035156 103.674789 5361.203125 105.070229 25527.091797 105.698212 5939.931152 107.0495 8390.207031 107.085709 43231.085938 109.10154 118850.578125 111.117432 10919.276367 111.649826 4847.068359 113.096207 6693.279297 116.87323 4825.558594 119.085838 33403.292969 120.08091 5405470.0 121.101089 67424.429688 122.096619 68057.25 123.116936 82445.296875 131.049088 71852.757812 131.083984 5080.458984 133.100998 64292.433594 135.116638 59042.046875 137.095444 5912.013184 137.13266 43214.226562 141.127258 24838.673828 143.085495 8136.064941 147.116074 45537.953125 149.059555 152197.5 149.132202 32797.953125 151.147736 12106.107422 155.143082 22689.978516 161.132263 70082.921875 163.148087 53445.308594 165.163589 24037.429688 166.086121 9675083.0 175.148209 46874.351562 177.163177 7841.191895 179.179337 34653.226562 182.59819 6052.787598 189.163605 26930.90625 210.624756 6219.943359 244.652313 27365.576172 245.226013 208124.203125 263.236572 165870.0 267.248566 7586.516602 330.208496 7782.100586 330.243835 8610.245117 344.257812 26454.886719 365.283997 36929.144531 382.309998 517057.53125 399.768036 6153.646484 410.304871 67413.765625 428.315308 853931.0 447.337158 8183.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016341172 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341172 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341172 SCANS=2767 50.543144 1016.768982 64.977798 1075.091797 67.054474 1608.580322 74.407799 1371.737915 81.070206 2017.588867 84.044617 1436.964111 85.028282 1464.461304 95.085739 5016.337402 109.101128 1468.266602 120.080833 81396.367188 121.083908 1861.624512 144.066208 4235.421875 147.981491 1264.182739 149.059891 1826.876465 149.820938 1308.360474 160.831909 1139.456909 166.086411 57835.578125 167.089111 1390.016113 184.890427 1556.044678 235.816452 1231.742676 241.665695 1219.296387 330.559509 1730.403442 387.180176 1656.33606 END IONS BEGIN IONS TITLE=CCMSLIB00016341173 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341173 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341173 SCANS=2768 81.070221 184.0 91.054131 152.0 93.071373 222.0 95.08503 361.0 103.053268 785.0 107.046021 85.0 107.08532 78.0 109.100868 127.0 119.07724 78.0 120.080498 16951.0 121.083237 1174.0 123.116066 154.0 131.049423 558.0 133.099915 81.0 135.118561 137.0 147.11644 140.0 148.069946 92.0 149.05899 800.0 161.133804 89.0 166.086075 7994.0 167.088898 797.0 175.147369 97.0 263.234558 212.0 382.306305 93.0 432.251831 689.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341174 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341174 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341174 SCANS=2769 52.318722 1014.261536 53.177174 1207.040405 57.40778 1230.254883 68.354317 1289.246216 97.568817 1165.010376 120.080849 12443.206055 122.806671 1240.105713 135.651245 1129.596436 166.086166 11425.225586 263.25827 1201.105225 END IONS BEGIN IONS TITLE=CCMSLIB00016341175 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341175 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341175 SCANS=2770 55.353573 1791.851807 57.070118 2097.470215 67.054337 7799.612793 69.069733 1990.706421 81.069939 8857.910156 95.085533 7789.03418 109.101006 4613.669922 120.080795 245656.171875 121.084061 3651.494385 131.049362 3581.994873 149.060226 7162.734863 166.086319 206233.65625 167.08992 3212.428467 263.236511 2812.967529 274.31131 2043.755127 325.296448 1994.908203 391.319611 2113.748047 445.393799 2483.013672 END IONS BEGIN IONS TITLE=CCMSLIB00016341176 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341176 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341176 SCANS=2771 57.070225 1502.137573 60.081234 2179.332031 67.054558 6212.498535 68.768646 1483.44165 69.070183 2365.227783 75.310928 1365.182739 81.069931 12481.052734 83.085571 4840.26709 85.028526 20627.326172 88.665771 1419.31543 93.069611 3308.457764 95.085503 10152.555664 97.065208 1604.966064 97.10157 3811.384277 100.134155 1445.984985 105.069588 2844.057373 107.085587 3388.07959 109.101219 7322.64502 119.08551 2337.989746 120.080696 183430.15625 121.100952 3518.645508 123.117165 4482.999023 124.112534 1888.910889 131.048737 3496.677734 133.100998 2230.769775 135.115509 2065.479248 136.773468 1502.223755 137.13237 1897.875977 137.792572 1671.799072 147.116608 3056.42334 149.059769 5149.236816 161.13269 2590.655273 163.148682 1929.41333 165.091461 6275.952637 166.086044 142103.1875 223.231094 1541.867676 245.226624 2900.933105 284.462372 1741.185181 382.312714 2763.357422 417.307251 1893.610474 428.312012 6558.555176 428.369781 8052.888672 END IONS BEGIN IONS TITLE=CCMSLIB00016341177 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341177 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341177 SCANS=2772 77.039612 98.0 81.069893 141.0 91.05513 116.0 93.07164 122.0 95.085106 159.0 103.05526 411.0 107.049606 95.0 107.085251 140.0 109.103195 106.0 119.080971 120.0 120.080322 10113.0 121.083458 828.0 123.118622 129.0 131.050552 278.0 133.101364 118.0 135.116409 134.0 137.132874 117.0 149.059692 471.0 149.132965 91.0 161.135208 109.0 166.085861 4790.0 167.088943 210.0 245.229736 88.0 263.237366 133.0 428.313141 107.0 429.275391 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341178 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341178 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341178 SCANS=2773 51.843895 1108.833008 62.591187 1066.86438 67.054626 1439.949707 81.070236 5678.344238 85.028847 1483.83313 95.085648 2258.88916 109.101212 2004.595825 120.08091 92262.0 121.084335 1563.366211 149.05986 1786.861328 161.132996 1470.471069 166.086517 60365.21875 167.089874 1646.386353 304.967712 1526.216064 401.887451 1345.173096 428.314178 1670.012939 END IONS BEGIN IONS TITLE=CCMSLIB00016341179 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2297) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341179 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341179 SCANS=2774 50.123646 2911.731934 53.039242 4656.275879 55.054977 52018.058594 56.050156 4300.150879 57.034172 6579.463867 57.07058 41048.695312 58.073799 4200.180176 60.081455 34125.957031 67.054848 86349.21875 69.070496 60347.671875 69.640259 32773.695312 69.643707 5873.382812 70.065636 14901.389648 71.049706 4070.350098 71.086128 19885.259766 72.081337 103117.835938 72.085091 6713.079102 73.012184 3398.069092 74.024216 4534.049805 76.337219 3523.806641 77.03875 3439.076904 79.054764 46138.835938 81.070412 120139.78125 81.075249 3832.726807 83.08609 43626.542969 84.044769 6288.768555 84.081383 6402.052246 84.787407 3474.523926 85.028877 280823.71875 85.065422 4313.588867 85.101349 4874.775391 86.03215 6529.744141 86.097046 23943.294922 87.101547 4035.690186 91.054451 44101.480469 93.070251 62478.675781 94.074135 3298.106201 95.049271 3181.384521 95.085907 121107.039062 96.089081 6848.797363 97.065002 30469.748047 97.101524 18465.998047 98.060417 3724.485596 99.08123 4014.880859 103.05452 50086.0625 105.070145 46814.703125 107.049141 5355.380859 107.085838 62636.246094 109.101387 73418.710938 110.104881 3537.519287 110.756668 2768.5979 111.080505 7441.501465 111.117439 5496.21582 112.999939 26348.648438 116.070946 4412.814453 117.070061 3760.057129 118.086594 6499.27832 119.085808 59192.183594 120.08091 918714.3125 121.084122 78099.34375 121.101311 52301.128906 122.10463 4017.865234 123.080048 4813.685547 123.116905 21828.710938 131.049057 18243.943359 131.085388 18700.128906 133.101166 53150.765625 134.105148 3644.687012 134.981567 4036.048584 135.116577 32023.611328 137.045731 76716.679688 137.13176 4636.916504 144.101883 5254.657227 145.100754 31284.546875 147.116562 26407.613281 148.120468 3261.150879 149.059586 16855.216797 149.096024 5332.007812 149.132401 17570.595703 151.075623 4775.162109 157.10083 5213.371094 159.116699 30316.314453 160.120834 3577.962158 161.132538 20299.259766 162.076874 3165.551514 163.111938 4258.27002 163.148163 20456.369141 165.090958 13905.90332 166.086182 529555.875 167.089661 43037.519531 169.025986 20364.341797 171.117096 4448.265137 173.132965 14042.748047 175.147903 34531.113281 177.127716 3480.927979 177.163376 23463.480469 184.074219 7915.824707 185.132797 12666.769531 187.148087 13431.227539 189.163925 19053.298828 191.008011 6106.390625 193.158722 4316.483398 197.080856 17781.773438 201.163773 29849.609375 203.179672 13034.504883 204.963516 3732.78418 205.158813 3871.477783 215.17923 23594.308594 227.180756 3905.57959 229.194 4169.604492 241.194794 4022.593506 243.211456 3850.66626 245.22673 12894.692383 259.207336 3755.217529 263.236206 5585.156738 289.250183 3221.893066 310.31073 5206.679688 369.299591 13522.819336 380.387329 46044.304688 381.391876 14235.30957 382.309509 16835.087891 382.392639 4471.883301 391.334167 4994.557129 409.347534 41196.964844 410.350861 18674.242188 411.361725 19214.464844 426.346344 6404.705078 426.395905 14510.324219 427.2453 30694.416016 427.296722 9652.530273 427.349365 22790.681641 427.40509 5278.260742 428.257263 3273.687988 428.313202 23467.572266 428.375244 131728.609375 429.180817 6773.513184 429.241302 61541.089844 429.315704 45867.257812 429.380402 46532.695312 430.245667 4567.424805 430.309998 6129.224609 430.369751 23167.958984 END IONS BEGIN IONS TITLE=CCMSLIB00016341180 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341180 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341180 SCANS=2775 54.436581 960.390137 55.054855 1040.371338 57.070366 1754.859985 57.77018 974.47406 67.054657 5976.299316 69.070206 1506.414185 73.788956 1110.199341 77.122475 1304.40979 79.054688 1349.446411 80.388611 1345.503662 81.069969 9744.375 83.08577 4850.362305 83.725861 1001.490173 85.028664 7886.883301 90.028534 1352.359497 93.070183 1155.270386 95.085724 8445.433594 99.033325 1147.404419 100.576233 1106.802979 103.054497 1179.81311 107.085648 1594.799561 109.101486 8270.374023 111.73101 1301.52417 114.981987 1212.314941 119.841629 1272.656494 120.080986 167146.375 121.084244 2966.120117 121.10144 1910.21875 123.117607 1652.803223 131.049469 2095.683594 136.102875 1291.928223 148.480377 1215.035278 149.059875 2420.272217 149.13237 1371.122803 161.133041 1314.864014 163.148865 1184.978149 166.086533 123896.476562 167.089737 6130.196289 217.303528 1208.698364 245.225403 1756.968994 260.892181 1212.521118 263.236389 2323.239502 349.460876 1429.744263 382.311401 5631.135254 428.314117 2645.016357 428.373474 2018.165771 429.322021 5292.691406 END IONS BEGIN IONS TITLE=CCMSLIB00016341181 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341181 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341181 SCANS=2776 52.294392 1072.544312 55.054642 10678.625977 57.070332 17502.121094 60.081013 1444.742798 67.054543 18133.734375 68.057907 1349.398315 69.070152 28749.974609 71.049316 1805.42981 71.085762 9695.498047 72.081032 6121.28125 74.096497 1957.286743 75.285141 1120.776978 77.038795 1673.360107 79.054306 3192.422852 81.069992 55037.800781 82.073341 1959.571899 83.085594 22326.644531 85.028435 17699.044922 85.101143 8492.029297 86.096397 11571.317383 91.054306 6751.091309 93.06987 14736.244141 95.085495 56124.523438 95.091591 2097.478027 96.088692 2261.782959 97.064865 2359.172852 97.101143 14806.458984 99.080223 1840.917969 103.05394 5965.162598 105.069923 5656.334473 106.065178 21286.556641 107.049423 1400.673584 107.085312 9958.850586 109.065399 1281.167969 109.101257 40644.214844 110.104607 2513.046143 111.080505 5221.229004 111.117126 13000.271484 118.086357 2776.955811 118.409966 1189.310059 119.085838 9568.158203 120.080872 573034.0625 120.696037 1537.284424 121.084282 53489.910156 121.100891 15720.410156 122.070206 1224.762573 122.096405 2250.228027 122.104546 1720.686646 123.116882 19391.001953 123.518173 1190.363403 124.120117 2157.922852 125.132393 3156.908936 127.112236 1374.570679 131.049393 13318.402344 131.057648 1344.386719 131.086151 1622.060303 133.101364 12292.320312 135.08078 1400.537231 135.116745 11454.898438 137.096298 7886.597656 137.13266 8061.866211 143.086517 1843.799072 145.102081 2462.508057 147.11676 7891.835449 149.059875 14268.015625 149.09613 278352.75 149.132767 8079.715332 150.099396 22850.082031 151.075684 5729.164551 151.14856 2700.94458 157.101364 1564.377686 159.116684 3115.03125 161.096054 1733.786865 161.132385 8343.977539 162.135773 1723.249756 163.075302 2493.718506 163.111908 2107.139648 163.148193 5316.638672 164.082962 2581.374512 165.091034 398718.4375 166.085739 467278.5625 167.089493 50541.382812 168.092331 2122.283447 173.132736 1468.920776 175.111572 1416.685303 175.147995 6837.612305 177.090988 9371.217773 177.127731 2070.726562 177.164627 1920.525513 179.106598 5825.133301 187.111526 1920.346069 187.149246 1594.89209 189.090118 2929.228271 189.127274 3122.257324 189.163071 2923.135742 190.098282 1710.660522 191.10675 10559.958984 203.107437 2921.533447 203.181137 1728.010498 205.122269 36743.070312 206.125488 5838.303711 217.122299 2289.270508 219.138214 3026.281738 231.137939 1390.106079 245.225632 6144.6875 263.235992 3099.243896 356.261902 1679.378052 361.784332 1394.915771 374.277252 2092.082764 382.309662 8368.486328 411.365295 1826.088745 427.304291 8784.039062 427.355438 6965.5625 428.311005 29052.226562 428.368042 9809.470703 429.259705 7548.316406 429.315186 17804.373047 429.377106 3077.074219 430.337585 6487.686035 447.347626 13935.207031 448.348785 5402.658203 END IONS BEGIN IONS TITLE=CCMSLIB00016341182 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341182 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341182 SCANS=2777 95.087967 124.0 103.054962 256.0 120.080444 8083.0 121.083771 797.0 131.046722 226.0 133.103302 76.0 149.059906 432.0 161.132874 150.0 166.086349 3893.0 167.090332 307.0 245.231689 102.0 263.23587 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341183 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341183 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341183 SCANS=2778 50.111362 715.153259 50.587696 823.97998 54.341949 756.615906 55.018375 1464.203613 55.054718 25518.484375 56.049984 1002.55426 57.034016 7118.23877 57.07037 27685.316406 57.361847 818.256226 58.065758 957.075256 58.073647 1407.236206 58.548183 808.160156 60.081219 1969.061401 63.472668 920.74408 65.038994 2088.405518 67.054596 79093.351562 68.057968 4589.325195 69.033844 1061.348633 69.070229 57405.546875 70.065453 20592.976562 70.073586 4262.108398 71.049454 9018.397461 71.085869 17395.291016 72.081093 15417.791016 72.089699 830.309265 73.084419 1343.864136 74.023796 1104.300659 74.096718 4198.283691 76.742279 995.968323 77.038712 1564.566284 79.054428 25574.550781 80.049767 4548.509277 80.356674 965.603821 81.070068 149683.46875 81.30442 1054.207397 82.073433 7228.507324 83.049316 4741.408203 83.085709 39122.472656 84.080925 2066.073242 84.089157 1178.694824 85.028542 17166.185547 85.064911 13105.463867 85.101357 11174.363281 85.838257 1007.527649 86.096649 8318.142578 87.044373 1485.354126 90.091415 19243.671875 90.845802 2843.019531 91.054237 24951.716797 92.057739 1504.898071 93.069984 58360.609375 94.065147 1669.377808 94.07328 5110.167969 95.049286 4715.536133 95.085609 130560.6875 96.089142 9454.735352 97.064903 14303.939453 97.101303 32962.1875 98.104935 1646.88208 99.044342 1863.88623 99.080582 8393.101562 100.112297 1598.584839 101.17424 1164.352905 103.05442 14958.912109 104.053078 2143.237061 105.070045 31315.634766 106.065399 28321.851562 106.073318 4215.828613 107.049309 10260.075195 107.085739 48810.167969 107.736267 1024.259033 108.089058 5731.394043 109.065094 6865.614258 109.101433 85652.328125 110.060326 2366.240967 110.10482 8496.019531 110.242409 947.667725 111.080635 12308.707031 111.117157 12132.536133 113.092812 1185.626221 113.096268 8667.254883 116.070824 21138.597656 117.070053 4664.785645 117.073746 1354.782715 118.086617 6245.756348 119.085938 31939.642578 120.081131 2056265.125 121.065224 2479.743164 121.077789 5118.286133 121.084442 180005.421875 121.101463 51800.621094 122.096725 11851.376953 122.10479 1279.094727 123.080666 7357.077148 123.117126 42135.394531 124.120422 2203.143066 125.060059 4332.688477 125.096397 4564.092285 125.132957 1600.5625 127.112129 1953.828613 129.070633 3587.015137 129.091293 1778.101318 131.049637 43334.714844 131.085999 12218.831055 132.053009 3901.200928 133.101624 39380.957031 134.105087 2141.772705 134.982117 4865.824707 135.080963 7414.693848 135.117249 43451.417969 136.052917 3749.262939 136.120773 5254.643066 137.060181 15409.370117 137.096725 5665.84082 137.133087 17886.498047 138.068054 4464.592773 138.136475 1418.835571 139.075943 1728.81897 139.112198 5948.90625 140.115753 1220.312256 141.091507 1201.10437 141.127869 1969.047485 143.085938 6788.408203 143.106766 1275.81543 144.102386 1830.915039 145.10144 12101.061523 146.857773 984.742126 147.117279 30986.101562 148.075958 2369.89502 148.120621 5754.618652 149.059967 49665.222656 149.096344 11890.40918 149.132812 28440.53125 150.058304 3284.173584 150.0681 9305.177734 150.128311 1844.653198 150.1362 4623.108887 151.075668 59812.589844 151.111938 4540.591797 151.123459 4839.189941 151.148499 6256.870117 152.078705 12177.496094 153.055038 3954.19043 153.127625 5255.970215 154.122833 1139.365967 155.086121 1608.382812 155.143066 4713.688965 157.101334 5371.962891 159.080338 1746.52417 159.101852 7021.040527 159.117096 11155.521484 160.120316 4119.485352 161.059525 1157.518799 161.096375 5385.352539 161.132538 26125.166016 162.127899 1645.438965 162.13562 1799.194824 163.075531 5626.755371 163.111771 6391.867188 163.148331 17187.050781 164.083298 1421.760132 164.143387 1384.464478 164.15184 1719.409424 165.091309 85190.054688 165.127701 4246.112305 165.164108 2135.296875 166.086533 1525131.375 167.070602 13314.192383 167.083817 5874.51123 167.089828 146094.921875 167.143311 1858.682373 168.073898 1549.931763 168.091843 2476.294434 169.101562 1465.046631 169.133545 1380.498779 169.246674 1077.644165 171.080688 1487.24585 171.117218 4730.961426 173.096481 5690.192383 173.132889 9968.700195 175.075851 15894.862305 175.112198 5778.754883 175.148422 22643.173828 176.151718 1198.978149 177.091354 35658.679688 177.127625 4057.904785 177.138977 1525.787231 177.164474 10387.119141 179.107178 1175.03125 179.144012 2049.690674 179.17955 2353.320557 180.138992 1342.543213 181.158783 1802.959473 183.117706 1241.978271 185.133102 4645.712891 187.11261 10151.620117 187.148697 8645.576172 189.077011 1094.755371 189.091583 17802.574219 189.128067 4564.818848 189.16423 13459.323242 190.087372 1585.947388 190.094864 1758.072266 190.123154 1453.737183 190.167694 6494.609863 191.008774 8307.609375 191.107178 38811.765625 191.179993 5668.286133 192.110214 8513.852539 193.160233 1726.064087 193.196243 1152.011353 195.117905 1000.987732 195.175797 1274.861938 198.10524 1235.546265 198.149826 1394.861206 199.112427 1789.218506 199.148712 2467.273682 201.128265 1703.18103 201.16481 4937.234863 202.171661 1140.119385 203.107269 4414.009277 203.142807 1388.058716 203.180359 7542.524414 205.122513 11812.071289 206.130157 1266.167114 207.134064 1718.462158 211.148621 1669.264526 213.089233 1186.533691 213.164764 2131.024414 215.179489 2427.868652 216.13826 1583.755981 217.122665 7669.294434 217.195114 2392.44873 218.153854 1895.184082 219.137466 4111.147461 219.210693 1397.950195 225.164413 1611.695923 228.11319 1816.795166 229.121994 1756.041626 229.195145 2181.604248 231.138031 4738.351074 233.154251 1415.870728 234.148575 1410.071533 243.137482 1507.632446 243.210693 1465.716064 244.651108 4699.157227 245.226669 17646.822266 246.230255 2458.796387 251.177261 1216.823608 257.226257 1385.092896 263.236877 11103.717773 264.240295 2241.487793 267.17392 4542.161621 276.231903 1241.062134 285.184998 1312.084106 288.232239 1357.705078 295.008301 1166.036865 301.28775 1256.430054 309.941406 1195.930664 311.295197 2183.81665 316.227783 8467.098633 325.289276 1475.11084 334.238464 7896.431152 335.256195 1385.924561 336.325897 1349.178101 344.256653 1304.395508 349.218018 1109.597778 352.247467 1564.287964 365.285339 1317.007324 375.264984 2021.948364 382.311066 23450.558594 383.313721 6872.11084 384.302307 15367.055664 393.276306 4228.316895 409.309174 2217.712646 410.313629 1783.950684 411.289948 2271.498047 411.324768 5077.717773 411.361115 4591.803711 412.297577 13437.47168 414.217407 5948.663086 427.32309 2055.984619 427.359985 6019.205566 428.237061 1240.130371 428.286591 1210.265869 428.321075 10156.042969 428.375549 1637.789062 429.237793 32490.378906 429.297089 6210.091797 429.337067 16690.117188 429.376312 2523.441162 430.244476 4215.195312 430.3078 8032.401367 430.337128 2076.853271 430.368073 2268.674072 430.440918 1942.083374 447.346924 5861.994141 448.352478 3985.129639 END IONS BEGIN IONS TITLE=CCMSLIB00016341184 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341184 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341184 SCANS=2779 79.05497 3108.92627 81.070541 21555.310547 83.086151 3096.30835 91.054626 6466.592773 91.45578 2243.060059 93.070229 7331.428711 95.085922 21194.945312 102.722435 2487.428467 103.054672 18560.167969 104.456535 2527.62915 105.070206 4601.712891 107.08593 6787.316895 109.101669 9071.484375 119.086113 3495.853271 120.081017 742294.8125 121.101372 7849.559082 121.823227 3136.883545 122.09565 2908.426758 123.117149 7908.410645 131.049179 16897.419922 133.101303 6992.15332 147.116867 5033.714844 147.698257 2486.537842 149.059402 14801.881836 151.146729 3447.098145 161.131927 2975.488525 166.086349 472069.6875 175.147964 3940.04834 184.701263 2720.599365 193.030121 2566.145752 229.169479 3298.188721 245.226471 9973.166016 263.237305 4133.785645 308.335144 4356.123535 308.371643 5301.237305 317.425476 3225.261475 339.276978 2689.090088 347.967468 3011.188965 362.618408 3347.33374 382.308594 5653.743164 428.314484 4329.788574 END IONS BEGIN IONS TITLE=CCMSLIB00016341185 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341185 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341185 SCANS=2780 75.026741 2758.319824 77.03904 3702.155029 79.05439 39192.421875 80.057892 2988.199463 81.065346 6232.717773 81.070107 193281.140625 82.073509 18020.691406 83.049271 3927.671875 83.085793 46030.957031 85.064873 4997.186523 85.101372 14784.786133 86.060181 18314.201172 86.096596 26731.025391 87.080612 193468.5 88.075813 77537.929688 90.841843 3646.102295 90.846634 8604.598633 91.05426 40905.929688 93.07003 68006.90625 94.073547 10821.091797 95.049347 11805.443359 95.085617 183961.625 96.088875 15658.993164 97.065033 23951.453125 97.101425 29692.421875 97.469849 2819.045654 99.080627 3642.725342 100.076332 2688.438477 101.096329 3321.645752 102.05526 3481.161133 102.090942 2794.782715 103.054192 89591.453125 104.05764 5576.362793 105.069984 46095.203125 107.04908 24784.804688 107.085571 49320.242188 109.101311 107486.476562 110.104568 13112.294922 111.08065 6539.54541 111.116913 11654.697266 116.746841 2651.256836 117.06955 2962.462158 119.085571 34650.492188 120.080894 4472448.0 121.08429 466107.28125 121.101051 76726.242188 122.088211 5765.108398 122.096466 16661.179688 122.104164 8008.844727 123.080872 6164.277832 123.116913 66715.664062 124.120926 6014.018555 125.096191 3508.863281 131.049225 104397.609375 131.085388 10349.594727 132.052734 5524.893066 133.101212 49372.621094 135.116913 41876.496094 136.12088 3247.338379 137.096207 5921.593262 137.132416 20069.324219 138.135956 3649.04248 139.111298 4818.529297 141.12735 2938.427734 142.122864 57510.746094 145.101303 5060.827148 147.116882 34659.441406 148.075882 6613.03418 148.120239 2610.208252 149.059875 113164.351562 149.132538 27445.355469 150.0625 6414.604492 150.136292 4569.756836 151.075714 33078.554688 151.111832 18388.363281 151.148453 12286.77832 152.078918 11432.500977 153.054031 2969.302246 154.121796 3694.931641 155.143326 4535.334961 157.101334 3830.555176 159.117599 6540.294922 161.096832 3801.559082 161.133011 44077.367188 162.136841 4922.76416 163.111938 12668.460938 163.148361 19733.289062 165.091385 26955.216797 165.127594 3815.475586 165.163956 4002.989258 166.086441 3092537.25 167.089905 337539.125 167.104782 4535.828613 168.092361 13634.306641 169.100693 3100.497314 171.11731 4171.241699 172.133606 20638.535156 173.133865 5913.704102 174.135101 4680.893066 174.149048 59891.378906 175.148376 28743.599609 177.091309 3943.592529 177.126373 3747.2854 177.163589 11342.445312 179.179276 4240.651367 183.117676 3719.369385 185.132645 6520.192871 187.14856 6417.431641 189.09053 6175.755371 189.127609 5726.79541 189.164001 12050.40625 191.106583 15750.700195 192.110489 5778.742188 203.105301 2935.260742 205.122787 4126.704102 207.133957 4391.038574 216.123062 2743.492432 232.138657 2832.146729 239.178299 3232.485352 244.651566 10731.333984 245.225616 40575.046875 246.230103 5571.880371 263.236511 28026.560547 264.239532 5160.535156 264.266449 4027.393311 267.211487 4498.742676 270.278961 4735.34082 282.278564 35058.234375 300.290009 29093.912109 308.293854 19112.546875 326.304657 27051.490234 344.316437 36282.046875 365.281464 4374.350098 380.355743 4055.954102 382.311066 65613.890625 383.314117 25298.267578 391.300385 11741.043945 392.300232 6252.950684 398.362976 71877.117188 409.30835 33649.429688 410.313995 29656.113281 411.316223 4764.716797 412.37262 11883.09668 427.312195 15289.324219 428.316315 35105.082031 428.369812 4840.894043 429.328796 19315.863281 430.389069 295075.25 447.347717 25339.8125 448.349823 10260.522461 END IONS BEGIN IONS TITLE=CCMSLIB00016341186 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341186 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341186 SCANS=2781 57.070683 5594.447754 60.392853 5894.796875 67.055084 34128.03125 79.054771 16234.854492 81.070679 32424.298828 83.086182 6134.685547 91.054848 11215.628906 93.07045 9055.358398 95.08606 36326.578125 103.054413 11206.651367 105.070023 6809.922363 107.085854 9430.511719 109.101448 18406.166016 110.400742 6825.802246 120.081078 899076.4375 131.049225 19800.101562 149.059952 21399.394531 160.289734 5551.743164 166.08638 473960.6875 245.228287 7302.331055 268.610535 5700.456055 382.310608 9628.624023 428.315582 45676.175781 END IONS BEGIN IONS TITLE=CCMSLIB00016341187 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341187 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341187 SCANS=2782 52.136803 1163.315186 55.05481 2071.488037 67.054657 7184.668945 69.070183 1201.151978 79.054398 1760.807495 80.790771 1152.113892 81.07016 10320.957031 83.086006 1223.611084 91.054367 2546.570557 93.069809 2486.592041 95.08564 11459.446289 97.064247 1195.416382 107.086342 1497.087891 109.101494 7458.902832 109.522865 1154.10498 114.870956 1227.087524 117.958229 1302.318359 120.080978 203357.71875 121.084381 6747.834961 121.102013 2038.724487 123.116936 1742.373169 124.819511 1183.098633 130.94162 1161.908325 131.04892 4351.388672 133.101135 1853.003662 135.117065 1175.006226 149.060181 2037.674072 151.075577 2231.611816 153.143066 1182.022705 161.132721 1962.840332 165.091064 1598.730103 166.086533 158886.9375 167.089417 5568.559082 179.179855 1298.1073 245.228058 1907.120117 372.283173 1694.230225 382.312744 5846.595215 428.315491 2260.55835 437.162689 1309.167969 END IONS BEGIN IONS TITLE=CCMSLIB00016341188 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341188 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341188 SCANS=2783 79.054428 8870.681641 81.070038 39802.59375 82.073143 1435.799438 83.049072 1656.374023 83.085472 11469.798828 84.565552 1117.108032 85.065369 1510.407593 85.101257 2720.609863 86.060143 1838.188965 86.096428 18016.064453 87.080612 23171.378906 88.075867 8690.764648 90.84388 2905.1521 91.054337 10810.018555 93.069984 15597.182617 95.048912 1579.017456 95.085648 41378.292969 96.088997 1516.202026 96.931168 1280.757202 97.065025 2800.784912 97.101311 8647.017578 99.080727 1441.819336 103.054253 16247.536133 105.069977 10357.137695 107.049232 2719.429199 107.085526 13171.311523 109.101227 30247.970703 110.105042 1762.600342 111.080009 1877.178345 111.116753 2155.907471 119.085953 6943.20166 120.080849 955252.9375 121.084251 89790.890625 121.100998 14542.414062 122.096184 2423.795166 122.104759 1343.162598 123.116905 16539.806641 131.049011 17573.25 131.086014 1529.261963 133.101074 14944.456055 135.116623 11826.358398 136.120148 1596.195435 137.096405 2093.047119 137.132446 5112.302246 142.122849 7506.929199 143.086319 1625.034546 145.101471 2542.685059 145.87149 1481.228394 147.117126 9228.712891 149.059631 22409.232422 149.095886 1786.666992 149.13295 9137.999023 150.764297 1175.334717 151.075577 2961.743896 151.111984 7927.644043 151.147842 1793.627197 159.117004 2503.164795 161.133102 9293.56543 162.135498 1645.391602 163.111862 5166.677246 163.148575 6226.660156 165.09111 33672.308594 165.164719 1856.694702 166.086349 730924.4375 167.089951 76994.25 168.092133 2288.792236 172.133789 1717.348511 173.132843 2298.13501 174.149139 7110.98584 175.110977 1650.327637 175.148178 3026.86084 177.09137 3184.097412 179.179398 1672.611572 185.134216 1479.115234 187.148468 1525.932373 189.127716 1477.471436 189.164093 2434.176025 191.106766 2524.627441 199.149567 1521.192139 203.179749 1262.283569 205.122971 4813.333008 223.096252 1524.027832 225.163467 1828.556885 233.321671 1452.11499 245.226212 8765.566406 263.236633 7148.503418 282.27652 2150.951904 300.287323 1941.450928 326.305847 2034.889771 344.314697 2460.039551 382.311035 15912.691406 383.31369 5998.063477 391.300018 2340.779297 392.302155 2552.23584 398.36264 5478.765137 409.308228 9131.600586 410.311249 9875.759766 427.307312 7369.413574 428.258667 1738.292969 428.310364 9937.401367 429.259186 6609.422363 429.320404 9002.580078 429.37262 3428.306641 430.388245 48686.105469 447.349518 9115.563477 END IONS BEGIN IONS TITLE=CCMSLIB00016341189 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.23) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341189 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341189 SCANS=2784 77.03894 2357.793457 79.05484 26570.267578 81.070473 102142.101562 82.073845 9543.242188 83.04969 6527.337402 83.086037 42225.421875 84.045479 1468.669678 84.089485 1984.703125 85.028946 9696.879883 85.065323 3440.299805 85.101608 7159.869141 86.097015 29238.925781 87.100266 1561.444702 90.841957 1523.777954 90.846931 3158.374756 91.054802 22489.025391 93.07029 48868.300781 94.073723 3514.760498 95.049492 7057.383789 95.085999 121734.6875 96.089317 11453.619141 97.059059 2602.858154 97.065285 66854.835938 97.101669 22398.4375 98.068481 1982.553589 98.105064 2206.732666 99.081001 5855.920898 101.059479 1680.829834 103.054535 36126.511719 104.057709 2249.429443 105.063843 2870.255371 105.070175 27017.496094 106.07338 2364.570801 107.049507 9589.954102 107.085831 47062.519531 108.089241 8603.649414 109.065056 39446.40625 109.101494 77683.179688 109.108688 3123.131104 110.104935 10625.204102 111.080696 13151.905273 111.117256 10348.825195 113.060127 3061.657715 113.096321 7455.237305 117.070404 7487.239746 119.0858 32683.050781 120.080986 1888292.75 121.065758 14020.375977 121.084366 185848.59375 121.101257 72598.351562 122.088524 3195.749512 122.09684 8576.222656 122.104805 7687.113281 123.080505 11086.34082 123.116997 47524.917969 124.120407 7396.034668 125.096191 8297.891602 125.132416 3590.219971 127.111977 6104.863281 129.069687 2240.415527 131.049271 43103.078125 131.085815 10717.87793 133.064957 2211.95166 133.101105 39800.789062 134.104752 2661.930176 135.080063 5734.975586 135.116898 44952.921875 136.120544 6872.808105 137.096069 6183.524414 137.132584 20432.078125 138.135834 1753.030151 139.075256 1419.653687 139.111771 20541.277344 141.127213 2598.875977 143.085632 6065.691895 145.101227 17111.279297 147.080383 2375.996826 147.116699 33485.570312 148.075714 2647.398438 148.119629 2334.913086 149.059677 47818.015625 149.096695 5233.025391 149.132446 31803.910156 150.062881 2592.200684 150.135803 7454.977051 151.075287 17994.392578 151.11171 37997.386719 151.148148 9003.695312 152.115082 6551.843262 153.054703 5850.084473 153.127533 2316.506836 155.085007 2306.806396 155.143295 1818.148682 157.101166 12242.541016 159.117004 16543.724609 160.120514 5590.452148 161.095871 7663.847656 161.132462 30597.773438 162.135727 6126.310547 163.111984 17792.380859 163.147812 22732.279297 164.115753 2874.37915 164.152283 2556.958252 165.091263 14543.820312 165.128036 2701.681396 165.164673 2519.618652 166.086273 1346852.25 167.089706 159097.84375 168.091339 10139.431641 169.101547 3374.85791 171.116806 13465.816406 172.119812 3385.047119 173.09613 7705.439941 173.132523 22602.318359 174.134933 3166.70874 175.111801 3188.897461 175.148392 20362.648438 176.151855 2611.084229 177.127609 9154.43457 177.163452 7783.251465 178.131714 2019.627441 179.179062 2926.956299 179.489075 1639.328979 183.116577 5392.743652 184.120819 1783.920044 185.132248 12070.269531 186.136154 2540.608643 187.111191 6435.604004 187.148376 11666.300781 189.090668 6898.393555 189.127319 6552.594727 189.164246 12689.569336 190.167374 2234.677979 191.106583 8203.011719 191.179169 3575.431396 192.144821 1767.056396 195.116501 1863.726807 197.13176 3658.783447 199.148392 7024.784668 200.151657 2875.013672 201.127167 3698.095215 201.163651 8569.671875 202.167282 2419.269287 203.106827 2710.749268 203.143829 3621.022217 203.17868 7456.98877 204.182541 2453.86377 205.121338 3136.680908 205.158966 2634.868164 206.126282 1870.893433 209.131805 1861.007568 211.147461 2169.900391 213.163559 7286.709961 215.142761 2823.042236 215.178757 6224.901855 217.121902 2801.279053 217.159424 3288.419189 217.194275 2110.979492 219.136917 2484.454102 225.163361 8351.821289 227.179626 9300.361328 229.157883 2018.379639 231.173721 3219.275391 232.176819 2022.866943 233.153351 1852.234009 237.164612 2410.317871 239.178513 10032.219727 241.158844 1766.226929 241.194824 7415.457031 242.197388 1978.370483 243.172974 2218.807129 243.209991 2179.327637 244.128067 2707.768066 244.651947 5816.249512 245.189285 2671.989502 245.22612 20823.849609 246.229828 3573.335693 251.177719 2835.329346 253.19516 5919.285156 255.2099 8519.96875 257.189728 3313.421631 263.236908 16757.195312 264.240234 2261.201172 265.193665 2701.318359 267.177948 2321.330078 267.210083 9255.18457 269.189423 9069.52832 270.193756 3000.329346 271.169708 1837.23877 271.205078 11789.84082 271.234894 1388.955811 272.208618 1937.815308 273.184662 2986.231934 273.220795 6293.791504 281.188782 1539.884766 281.226471 2631.829834 283.202728 2404.871582 283.238922 1911.940186 285.184631 8529.174805 285.219604 2858.766846 286.185852 2591.521973 293.224457 1885.915405 295.200836 1679.853149 297.220947 2073.010742 299.236511 9454.861328 305.222168 2018.012085 309.221527 2357.178955 311.29361 7074.061523 322.225433 1921.335571 324.32431 3397.540771 336.241058 1952.965454 341.246002 2071.096436 344.257294 2179.877197 349.309631 2031.713501 363.304108 2438.635254 365.282806 2448.262939 373.289948 1964.118896 374.290222 2953.256348 381.313843 8180.718262 382.312286 34543.96875 383.315033 10476.59375 391.298279 21139.449219 392.302704 24598.539062 393.30014 7996.386719 409.30899 52460.75 410.313263 55461.074219 411.319611 13221.472656 411.365875 3511.692139 427.316589 19596.095703 427.373627 13609.573242 428.322754 36368.742188 428.374023 5574.248535 429.33963 61128.21875 430.28302 1958.945679 430.341736 13216.78125 447.345337 17728.632812 448.346771 3214.835205 END IONS BEGIN IONS TITLE=CCMSLIB00016341190 PEPMASS=428.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2301) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341190 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341190 SCANS=2785 50.421726 845.532166 55.054806 14055.785156 57.034027 3932.040771 57.070435 14242.918945 58.073853 920.907288 60.081329 1682.4729 61.399185 897.353455 61.79427 705.057434 67.054665 36178.980469 68.057945 1212.212524 69.070267 45437.664062 70.065544 11482.373047 70.073647 4122.22168 71.049591 5001.257812 71.085907 10964.310547 72.081146 80691.992188 73.084496 5435.056641 75.026634 988.464355 77.038658 1150.324951 79.054489 12269.491211 80.081207 744.886169 80.192009 973.128174 81.070137 65612.226562 82.073433 3846.312256 83.049446 4522.507812 83.085777 21351.482422 84.089165 1444.790283 85.02861 33432.789062 85.065063 6019.362305 85.101395 5999.656738 86.031967 6191.546387 86.096619 20046.964844 90.091438 5379.485352 90.844551 2092.860596 91.054367 11395.052734 93.070061 22777.230469 94.073402 5582.16748 95.049255 1420.482666 95.085693 68177.554688 96.088921 8352.014648 97.064903 9138.260742 97.101372 17731.646484 98.104736 1672.751343 99.044334 1134.079834 99.080681 5330.791016 100.075958 1114.592041 103.054436 5955.236328 104.107208 165777.4375 105.07016 16616.556641 105.110664 16933.705078 106.073471 3540.785889 107.049393 4396.446289 107.085823 27339.894531 108.089119 5067.411621 109.065186 5256.791504 109.101517 51506.339844 110.104874 4290.702148 111.080704 5369.249023 111.117203 7343.518066 113.096382 4520.210449 114.091698 3537.861328 115.075554 1083.567017 116.070915 17290.941406 117.070587 1161.149414 118.086586 5102.8125 119.085991 19342.144531 120.08123 808923.8125 121.065117 4828.666992 121.078102 2020.643311 121.084518 74484.046875 121.101585 27326.761719 122.087929 1244.594604 122.096886 7223.275391 122.104904 2158.658936 122.205338 1009.148193 123.080887 5141.428711 123.11721 27417.808594 124.120476 1521.755005 125.060135 1072.483521 125.096512 5202.329102 125.132957 2078.284912 127.112053 2037.539062 129.070419 1298.94519 131.049789 14556.538086 131.086121 6510.554199 131.467117 1054.300781 132.102341 1174.672729 133.101715 20523.703125 134.105057 2348.193115 135.080933 5851.260742 135.117325 21812.039062 136.120926 4963.323242 137.060349 4663.180664 137.09668 4337.515625 137.133179 8821.522461 138.136475 1129.327515 139.112381 4293.217773 141.128006 1459.341553 143.086151 2215.696533 145.1017 5669.310547 146.118896 1012.87439 147.080826 1393.400024 147.117233 12888.505859 148.076202 1205.327026 148.120758 2068.547119 149.060104 16610.714844 149.096497 8823.050781 149.132858 12721.974609 150.063293 1236.891113 150.136414 2299.013428 151.070145 1098.097656 151.07579 22345.708984 151.112106 1618.461914 151.148346 2237.239502 152.079147 5985.274902 153.055374 3305.110107 153.09166 1094.658569 153.127747 2036.457642 155.086044 1832.929199 157.101349 2244.306885 159.080688 950.405579 159.117249 8417.43457 160.120087 1416.924072 161.09639 3912.763428 161.132751 16588.814453 162.136322 1156.750122 162.818588 935.668884 163.075089 988.977234 163.112076 2196.61084 163.148453 7494.323242 165.091476 34143.300781 165.127914 1513.946289 165.164001 1217.401245 166.08667 659232.625 167.070679 10016.890625 167.089966 72053.09375 167.143356 1136.911133 169.10173 1090.198853 169.320129 847.8797 171.117081 2197.236328 173.096786 2322.834961 173.132919 6480.153809 174.136093 1102.769653 175.076202 1770.567017 175.111954 2301.875 175.148361 10298.296875 176.152176 1759.676392 177.091553 8924.720703 177.128052 1953.941406 177.1642 5645.275879 179.107071 2250.624756 183.117279 1553.325806 185.133499 3459.928711 185.16571 1413.694092 187.112457 10972.558594 187.148758 4097.543457 189.091629 4416.089844 189.128189 4062.726562 189.164124 5776.458984 190.094955 1786.305176 190.167419 1470.049683 191.008804 1227.247437 191.107452 14289.161133 191.144119 1195.43811 192.110352 6556.193848 197.133011 1079.137451 199.112381 1159.247437 199.148483 1553.909424 199.248383 1072.376099 201.128052 3961.791504 201.164902 1747.646118 203.107224 4406.696777 203.17981 5537.458496 205.123093 7610.750488 205.195389 1111.437622 207.175369 1188.803589 211.148117 1440.569458 212.250122 1019.045227 213.164688 2194.201416 215.142502 995.859863 215.179886 2019.559082 216.182983 1635.270874 217.122696 1825.753906 217.19577 996.232666 219.211594 1978.318359 227.142944 1633.131104 227.179855 1266.330933 231.138824 922.588196 232.141235 1251.352905 235.206146 1100.500244 239.179321 982.861145 244.644806 1806.743164 245.226974 8947.768555 246.229248 988.47821 255.211105 1474.662964 257.154236 1394.759277 257.190613 1200.811523 259.169098 922.639465 261.220947 1429.831909 263.236908 4374.233887 269.190216 1429.164795 269.248749 1198.024536 272.128021 1399.327026 284.931152 932.170288 285.184326 1456.314331 289.143494 1447.572021 290.139465 3806.37915 291.231415 2275.842773 291.726868 1044.358032 295.586853 1001.724548 296.295563 4028.737061 297.298187 1110.095825 301.28949 1296.738281 319.299774 3917.918945 321.278137 1436.753418 324.289734 1203.96106 324.325745 1022.876892 333.315765 2109.746826 337.181091 1077.498779 343.190857 1135.292725 351.326111 4558.682617 352.329224 1092.109497 363.289886 1352.925537 365.285278 1358.597046 382.310944 11046.214844 383.313629 3560.074951 385.756744 974.86969 393.312103 1079.27124 393.336609 26614.798828 394.339844 9877.503906 409.313354 1051.706665 409.379333 10369.310547 410.312836 948.042175 410.382202 5130.026367 411.326538 6254.687988 411.363525 1721.679077 427.32135 7613.728516 427.360046 6053.924805 428.320282 11388.933594 428.372375 1404.404785 429.238617 9560.920898 429.270508 1141.009033 429.297668 4165.869629 429.340302 2961.910156 430.24118 1270.531494 430.340698 1164.640747 430.368469 3131.390625 447.348328 3696.356201 END IONS BEGIN IONS TITLE=CCMSLIB00016341191 PEPMASS=428.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2303) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341191 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341191 SCANS=2786 51.246006 1020.963562 70.463142 952.637207 70.867683 1082.557129 80.969154 1205.954834 81.070343 1948.726929 85.028549 15179.833984 85.645462 1115.970825 95.085403 1718.388184 105.601593 1120.534302 109.101601 1470.061646 117.494049 1155.656006 120.080894 42037.023438 121.084702 1251.415039 136.210098 1209.275024 158.567505 1238.923462 163.410492 1205.465454 166.086426 28424.675781 219.98909 1616.627197 248.81955 1217.29187 254.636871 1150.660889 296.118439 1218.88623 428.373688 5509.76123 429.301697 1631.372192 END IONS BEGIN IONS TITLE=CCMSLIB00016341192 PEPMASS=428.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2304) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341192 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341192 SCANS=2787 55.220619 1167.885864 57.07048 1042.944092 57.313393 936.454285 64.978065 1182.634277 67.054565 1837.379272 67.548088 1113.311279 69.070244 1159.402344 81.070129 6090.255371 82.072929 1233.76062 83.085991 1852.623535 85.028641 3076.534912 90.139206 1259.793457 91.928299 1126.566284 95.085793 6956.676758 95.403816 1263.765625 96.549973 1198.492554 97.010849 1328.746216 97.101105 1363.348511 109.101501 2067.169922 120.080994 88080.15625 121.083931 1763.764282 121.101707 1356.050293 133.101395 1460.234497 134.219742 1172.962158 166.086487 64917.179688 167.089294 2152.780273 176.886627 1487.897583 178.039917 1492.5448 191.106003 1153.043091 245.227509 2317.133545 258.55481 1232.064941 266.285706 1751.661987 324.283936 1224.035156 427.298492 2284.947266 428.304016 2839.043945 END IONS BEGIN IONS TITLE=CCMSLIB00016341193 PEPMASS=428.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2305) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341193 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341193 SCANS=2788 76.895935 2705.621094 79.055046 7507.20166 81.070686 21669.324219 83.086212 3500.322754 83.224243 2646.035645 86.1026 2411.252197 91.054893 6789.03418 93.070496 11891.525391 95.086128 19876.759766 97.101509 2687.946045 103.055069 12745.833984 104.510475 2475.377197 105.070251 5591.529297 107.327919 2731.557129 109.101433 14109.637695 119.085564 2928.418457 120.081192 613861.0625 121.101799 5172.586914 122.09716 2626.151123 123.117432 5261.380371 124.614754 3118.672607 131.049545 12802.595703 133.100983 3934.43042 135.11676 5148.314453 136.142868 3074.515869 149.059982 11906.054688 161.132904 3448.414551 166.086578 374616.3125 188.004761 2584.259033 196.53981 3175.934814 207.468323 3075.391846 233.6754 2757.633301 245.224136 4066.61377 263.237579 3127.958496 307.541992 2970.895508 307.578461 5295.405273 382.310944 9690.388672 444.528107 3029.839111 END IONS BEGIN IONS TITLE=CCMSLIB00016341194 PEPMASS=428.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2305) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341194 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341194 SCANS=2789 71.086243 1893.114868 73.864296 1403.376953 77.372185 1608.090942 79.054626 8778.979492 81.070221 22574.779297 83.08577 3827.597412 85.028709 1909.14209 88.610977 1453.325195 91.054581 5363.367188 93.070114 11808.211914 95.085602 17826.544922 97.065025 3099.430176 97.101463 3229.269287 103.054382 16343.089844 105.070274 2720.149414 107.049065 2483.280518 107.085648 4275.03125 109.094818 1676.616455 109.101372 8160.486816 111.869865 1324.923828 119.085678 3579.750244 120.081001 460886.375 121.10157 4473.980957 123.041313 1843.828369 123.081375 1769.673706 123.11718 4225.380859 131.04953 10340.273438 133.101608 4905.623047 135.116531 2116.023438 136.075684 1457.997559 147.117416 2850.481445 149.059921 6357.0 149.095718 1866.736938 149.132416 2904.93042 154.12027 1435.828247 161.132614 4227.924316 165.091751 7870.95752 166.086502 248049.296875 175.148468 1939.312134 189.164581 2301.328369 245.226074 6345.741211 263.236633 2793.310303 311.295319 3136.534912 327.225128 1856.412964 369.347565 1778.664307 382.312042 9371.110352 387.185883 6019.90625 387.248566 5681.188965 428.191284 1966.036133 428.320404 8323.143555 END IONS BEGIN IONS TITLE=CCMSLIB00016341195 PEPMASS=428.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2309) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341195 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341195 SCANS=2790 55.054668 1470.783691 57.070362 1607.127563 60.412056 1141.041992 67.054504 2944.739746 69.070198 2331.623779 79.05439 1271.17981 81.07003 7362.779785 83.085793 1879.074341 95.085556 8205.505859 95.090927 1357.578003 109.101257 5402.206543 120.080902 108106.335938 121.084114 4817.73584 123.117149 2361.578125 131.049103 1872.908813 133.101028 1362.406006 149.059418 1316.213745 161.131744 1431.006348 166.086456 92002.875 167.089767 2607.643311 230.960587 1300.04541 245.227112 1409.417236 246.881546 1173.515747 263.236877 1253.870239 267.879211 1213.196899 324.289612 6332.004395 325.292267 1746.927124 369.602997 1499.628418 427.30014 6484.52002 428.30481 2207.521484 END IONS BEGIN IONS TITLE=CCMSLIB00016341196 PEPMASS=428.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:2 (delta mass:262.2311) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h14-22,25H,2-13,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=ROBOYCZTDIGIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341196 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341196 SCANS=2791 52.965923 987.695129 54.0098 1226.275391 55.054737 12552.692383 57.034035 1283.028198 57.070412 17815.529297 58.07383 1208.775269 60.081303 5934.600098 67.054565 41850.460938 68.058052 1590.891479 69.070175 36443.886719 70.073456 1778.990845 71.049393 2201.437012 71.085785 13730.183594 72.081078 26159.380859 72.335892 1444.850464 74.096832 1681.294678 75.333694 1511.790771 77.038788 1823.944092 79.054329 12430.175781 81.070045 80537.09375 82.073318 7613.686523 83.049301 2196.353027 83.085678 33038.070312 84.089096 1527.414307 85.028488 41012.816406 85.033234 2194.816162 85.065231 2899.062744 85.101273 7708.123047 86.032028 2976.328369 86.096603 20667.015625 87.099937 2095.496338 89.552155 1497.058594 91.053909 12431.338867 93.069832 23155.404297 94.073021 1423.036377 95.085518 81491.648438 96.088982 8362.013672 97.064751 10103.027344 97.10128 23455.566406 99.080322 2813.153076 103.054352 9237.300781 105.070107 17862.986328 106.065292 24411.958984 107.049385 3102.067627 107.085602 24360.158203 109.064957 5382.046387 109.101334 57209.378906 110.104706 3152.73877 111.080521 5342.27002 111.116676 10465.423828 116.070663 2043.859741 117.069519 2033.820923 118.086418 27544.371094 119.085442 15601.857422 120.080948 1295662.25 121.084366 118095.578125 121.10112 28933.199219 122.087608 1917.484985 122.096306 5843.874023 122.104126 3686.483887 123.080482 2152.001465 123.117073 25684.730469 124.086731 3109.688232 124.120407 6876.501953 125.096161 3367.205811 125.106789 1341.807617 125.132477 2923.837646 126.102409 1373.852783 126.135117 1480.452759 127.112434 2162.756104 131.049362 23028.990234 131.08577 8460.871094 132.052963 1471.14624 132.102081 1390.020874 133.101364 17367.859375 135.080368 3261.611816 135.117233 17227.318359 136.120895 2210.927002 137.096405 8246.400391 137.133072 11486.400391 141.128082 1648.550415 143.085327 2548.674072 145.101181 5281.0625 147.093216 1533.199829 147.117004 15016.567383 149.059753 34298.742188 149.083191 2947.522949 149.096054 24169.310547 149.132706 16484.3125 150.063141 5592.835449 150.100525 1737.101685 150.135605 1524.616699 151.07515 6854.18457 151.112274 2776.917969 151.147858 5801.541016 155.143021 2407.231689 159.116592 7952.503906 161.095291 1986.316284 161.132416 18042.275391 161.200485 1355.930054 163.074661 1973.608887 163.112198 3218.115967 163.148102 10036.509766 164.082703 6477.834961 164.151688 1618.197998 165.091125 265850.9375 165.163681 3180.833984 166.086166 1038077.3125 167.089661 114128.039062 168.091064 6309.105469 171.080093 5864.591309 171.116272 2744.058594 172.119461 1697.836792 172.133575 1804.72937 173.132919 2826.214111 174.06752 13972.785156 175.073914 3149.508545 175.111664 2448.952393 175.147675 9629.633789 176.152908 1505.813477 177.090408 9281.257812 177.163879 2126.919678 179.106705 5510.765137 179.177628 1614.150513 183.11615 1868.755737 184.0737 1390.706665 185.132263 2695.4646 187.112854 1730.244629 187.147858 2850.923584 189.090607 6468.742676 189.163467 5056.177246 191.105713 10261.228516 191.143585 1471.303223 192.109314 2984.39209 197.133728 1359.591919 201.126816 1681.759888 201.163727 1968.9729 203.106781 7349.765137 203.179535 1867.992798 205.122498 30217.816406 206.125229 6989.138672 213.164429 2212.15918 217.121399 2835.670898 217.194077 1784.255249 218.903854 1453.516846 219.138016 1816.208496 227.17926 2094.429199 231.137451 2224.897949 245.152771 2868.17334 245.226166 13829.322266 246.229584 1746.617554 253.19368 1802.685669 255.210617 1442.301025 263.235962 10021.080078 278.103668 1350.664307 280.052826 1499.451782 280.372986 1415.537842 334.702484 1630.804077 344.253204 2017.949829 351.303223 1451.443359 355.260132 2623.575928 356.266449 34774.148438 357.269714 15070.492188 374.277924 13748.810547 375.274689 2370.107178 382.312073 19786.216797 383.312286 7139.410156 393.316162 1851.280151 402.856628 1733.858398 427.307373 8150.650391 427.359894 3512.334473 428.309021 31172.685547 428.368164 13626.037109 429.254608 7074.178223 429.313995 12310.732422 429.376221 4466.04541 430.301086 7563.400391 442.143738 1468.97644 447.345612 12718.861328 448.347443 5560.460938 449.347504 1478.698242 END IONS BEGIN IONS TITLE=CCMSLIB00016341197 PEPMASS=428.35 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Citrulline-C17:0 (delta mass:252.247) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C23H45N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(27)26-20(22(28)29)17-16-19-25-23(24)30/h20H,2-19H2,1H3,(H,26,27)(H,28,29)(H3,24,25,30)/t20-/m0/s1 INCHIAUX=FTQVAAUBDAJREN-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341197 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341197 SCANS=2792 77.700516 1101.769287 77.701164 1871.10144 77.70182 2144.554443 77.702469 1749.988525 77.703117 969.920044 81.068687 1155.449707 81.069382 3475.87207 81.070076 6189.354492 81.07077 8209.5 81.071457 6547.008301 81.072151 3837.758545 81.072845 1189.078003 81.07354 425.781311 83.084198 1102.596924 83.084915 3415.444092 83.085632 6096.083984 83.086349 7896.097656 83.087074 5821.739746 83.087791 3085.812988 83.088509 1268.829468 83.089226 553.817505 84.11879 1056.259888 84.119522 1866.403198 84.120255 2271.581787 84.120987 1992.11084 84.121719 1213.012451 95.083633 822.696655 95.084518 2848.168213 95.085396 5407.321777 95.086273 7741.181152 95.087151 6579.536133 95.088036 3736.478271 95.088913 1520.977295 95.08979 550.381042 97.099083 565.874634 97.099991 1641.561401 97.100899 3237.956299 97.101807 5964.921387 97.102715 5252.761719 97.103622 2563.60498 97.104523 1063.994507 109.09787 641.892639 109.098946 2551.94043 109.100029 5649.088379 109.101112 8981.100586 109.102188 9700.954102 109.103271 6523.900391 109.104355 3234.935791 109.105431 548.547058 111.115242 1133.108398 111.116348 2514.150146 111.117462 3406.775635 111.118568 3127.968262 111.119682 1907.002441 113.066978 1222.386841 113.068123 4148.616699 113.06926 13906.745117 113.070404 25651.244141 113.071541 35844.859375 113.072685 30285.4375 113.073822 18089.228516 113.074966 6829.724609 113.076103 1549.667725 113.077248 291.105103 114.051781 957.010864 114.05294 2948.35083 114.054092 5724.103027 114.055244 8291.948242 114.056404 7273.51709 114.057556 4383.821777 114.058716 1349.364014 114.059868 422.752625 115.082268 446.812744 115.083443 1560.581421 115.08461 5908.342285 115.085785 11473.237305 115.086952 16671.296875 115.088127 14739.860352 115.089294 8912.514648 115.090469 3489.496582 115.091637 834.159851 115.341515 1535.313843 115.34269 2524.163818 115.343864 3091.657471 115.345039 2786.084229 115.346214 1715.609497 116.068695 1626.042725 116.069885 2515.562012 116.071068 3032.220459 116.072258 2800.525391 116.073441 1897.163696 116.074631 885.750183 123.114464 1055.542969 123.115761 2419.972168 123.117058 3346.652832 123.118355 3123.39209 123.119652 1927.458862 123.120941 621.372192 143.79541 1228.422607 143.797043 2111.242432 143.798676 2418.094238 143.800323 1899.387573 143.801956 942.388733 159.063324 764.257385 159.065231 1845.644043 159.067123 2216.006348 159.069031 4071.150391 159.070938 15333.630859 159.07283 51783.460938 159.074738 95782.632812 159.076645 135466.5 159.078552 116877.078125 159.080444 70837.039062 159.082352 28408.634766 159.084259 7743.933594 159.086151 2745.533447 159.088058 2298.593262 159.089966 798.767273 164.100586 1415.089966 164.102585 2222.798828 164.104568 2452.270752 164.106567 1957.721924 164.108566 1075.416138 168.452179 884.420288 168.454254 1979.483887 168.456329 2643.177979 168.458405 2449.888672 168.46048 1628.092163 189.956406 1589.966919 189.958878 2355.841797 189.961365 2611.652344 189.963852 2143.874756 189.966339 1229.05249 196.806274 1038.437744 196.808899 1920.115723 196.811523 2317.626465 196.814133 1980.417358 196.816757 1164.012939 215.556931 1414.201294 215.559937 2256.1521 215.562927 2557.217041 215.565933 2136.776123 215.568939 1272.623535 237.929688 1035.944092 237.933167 2131.622803 237.936646 2730.237305 237.940125 2468.704346 237.943604 1579.478271 284.909973 1198.38147 284.91452 2086.374268 284.919098 2545.62085 284.923645 2285.677246 284.928192 1445.263794 295.524658 1479.063965 295.52948 2329.298584 295.534302 2662.880371 295.539124 2329.546875 295.543945 1565.989868 304.251984 1203.977051 304.257019 2147.759766 304.262054 2619.798584 304.267059 2332.220459 304.272095 1469.021729 309.266235 952.242615 309.271393 2147.557129 309.27655 3197.954102 309.281708 3417.407715 309.286865 2638.949951 309.292053 1403.950684 367.317749 1388.033569 367.324432 2545.815674 367.331116 3071.227539 367.337799 2683.615234 367.344452 1742.220093 411.292969 1283.446899 411.300873 5890.314941 411.308777 13567.642578 411.316711 21797.544922 411.324615 23611.789062 411.33252 15916.74707 411.340424 8129.198242 411.348358 2117.412598 411.356262 10.082295 END IONS BEGIN IONS TITLE=CCMSLIB00016341198 PEPMASS=428.36 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C20:2 (delta mass:290.2687) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C28H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h16-23,30H,2-15,24-25H2,1H3,(H,29,31) INCHIAUX=TYTZAVLVPAUNOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341198 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341198 SCANS=2793 55.018272 1247.95105 55.054935 11165.087891 57.070568 28425.5625 67.054802 7943.759766 69.070534 33955.894531 70.073921 1661.498413 71.049637 1599.627441 71.086113 28040.9375 72.089149 1330.862305 73.047272 6098.367188 79.054985 1469.193481 81.070396 27308.779297 82.065559 1992.924927 82.073875 2281.609131 83.086014 25844.214844 84.089043 3046.210449 85.065155 1380.932129 85.101707 16446.060547 91.057785 6111.820801 93.070343 11018.118164 95.085945 49340.195312 96.089378 2374.314941 97.065132 2064.740967 97.101379 20653.03125 105.070282 8837.570312 107.049446 2110.512451 107.085785 21349.816406 108.088814 1975.967407 109.064835 5980.02002 109.101425 41844.207031 110.104729 3123.863037 111.044037 1217.833496 111.080681 1913.534058 111.11705 12712.746094 119.085754 10252.696289 121.064957 13893.163086 121.101326 27856.259766 122.104271 1958.631958 123.117035 15731.454102 124.120758 2603.665283 125.059822 1576.074707 125.132675 2471.516113 126.091881 1544.730591 131.085693 3001.689697 133.101151 13978.793945 134.104248 2062.151367 135.080612 1715.877563 135.117004 21162.144531 136.12059 1614.226807 137.06012 1751.810425 137.096344 2252.351562 137.132141 11151.410156 138.090988 6475.5 143.085693 1781.633911 145.101456 10042.321289 147.080399 7043.39502 147.116791 15827.814453 149.096039 5398.730957 149.132263 16004.133789 150.135376 1704.65564 151.14801 5938.555176 153.091156 1583.084229 157.100937 2798.336182 159.08046 5029.594238 159.116562 5990.658691 161.096161 6316.208008 161.132187 10562.25 162.135696 2013.960083 163.111938 6145.179688 163.147751 9778.239258 165.09108 30041.800781 167.056259 5035.784668 167.06926 1498.161987 171.080078 2285.087646 171.116653 2765.27002 173.097046 9261.21582 173.132324 7143.471191 175.111984 6378.120117 175.148026 6035.243164 177.090805 2015.960571 177.128235 1552.129395 177.163757 4789.44873 179.105759 1257.948975 183.116455 2193.026123 185.133423 1731.094727 187.112488 2437.353271 187.148315 3201.945068 189.126724 2276.332764 189.163193 2434.407471 191.1064 3119.233398 191.179703 2898.331543 197.132858 1734.809326 199.082199 1545.878418 199.111923 1616.737427 199.148163 2319.690674 201.12738 2680.972656 203.106628 1893.645874 203.179459 4896.366699 205.122223 5945.692383 205.194611 2927.336914 207.284805 1247.959229 211.146866 1765.66626 215.14238 2531.990723 217.195297 2142.867432 231.210678 8108.858887 232.214661 1688.369507 251.180878 2115.291992 271.206665 1422.708252 309.278473 2675.032959 342.997406 2136.96875 359.029907 2802.517578 393.352386 1648.773315 428.362946 5691.539062 429.169281 8312.728516 429.316528 16070.022461 END IONS BEGIN IONS TITLE=CCMSLIB00016341199 PEPMASS=429.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C15:0 (delta mass:224.2186) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C26H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-25(29)28-24(26(30)31)19-21-20-27-23-17-15-14-16-22(21)23/h14-17,20,24,27H,2-13,18-19H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HHYSVBKZPQJFLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341199 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341199 SCANS=2794 55.054844 4758.706055 57.070442 16522.082031 59.049782 2844.975586 64.030151 2293.452148 67.054657 42479.371094 69.033936 16383.609375 71.085854 6909.666016 81.033913 14967.638672 81.065483 4354.630371 81.07016 72406.265625 83.085526 4325.211426 85.028709 4298.962402 90.545364 2330.258789 95.085625 5963.32373 97.028687 14601.232422 97.101456 10076.521484 109.028648 10742.09082 109.09375 4142.912598 109.101357 131327.671875 122.672104 2501.330322 123.116951 114595.195312 127.039024 23962.580078 127.111839 6813.699707 130.065277 4131.176758 146.060089 13802.521484 147.116043 2663.91626 159.091965 35637.402344 170.060867 3174.37207 188.070816 101153.796875 205.097641 34005.613281 383.30484 5503.874023 END IONS BEGIN IONS TITLE=CCMSLIB00016341200 PEPMASS=430.33 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2437) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341200 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341200 SCANS=2795 52.121368 978.351562 95.085655 1387.520508 105.041214 1125.418213 105.494171 1219.554077 120.080727 55903.667969 121.084122 2073.522949 125.277771 1246.686768 126.449127 1330.8396 166.086197 33776.433594 166.140839 1283.067871 300.916199 1203.724854 END IONS BEGIN IONS TITLE=CCMSLIB00016341201 PEPMASS=430.33 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2437) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341201 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341201 SCANS=2796 58.146774 1035.396606 64.847839 1195.047363 69.070496 1578.286987 70.073654 1068.151001 76.173393 1139.680298 82.700272 943.273376 90.976608 1473.551147 106.928688 1259.891113 108.49852 1225.252319 120.080963 31471.804688 129.905304 1163.035156 151.075562 1999.839355 166.086456 23092.160156 175.112152 1267.856201 177.091278 4464.682129 189.128067 1426.33252 191.107132 1780.547119 205.121658 1433.596069 215.423752 1450.264648 380.111694 1426.09082 429.325623 1596.793579 431.183868 1881.855347 END IONS BEGIN IONS TITLE=CCMSLIB00016341202 PEPMASS=430.33 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.244) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341202 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341202 SCANS=2797 74.25325 0.0 74.25386 0.0 74.254463 0.0 75.059685 0.0 75.060303 0.0 75.060921 0.0 75.063385 2381.829834 75.065842 0.0 75.06646 0.0 75.067078 0.0 75.749077 0.0 75.749702 0.0 75.750328 0.0 75.752831 1618.540161 75.755318 0.0 75.755943 0.0 75.756569 0.0 77.035309 0.0 77.03595 0.0 77.036591 0.0 77.039154 1665.59314 77.041817 0.0 77.042458 0.0 77.043098 0.0 79.048744 0.0 79.049408 0.0 79.050072 0.0 79.054077 18827.21875 79.05793 0.0 79.058601 0.0 79.059265 0.0 81.029015 0.0 81.029701 0.0 81.030396 0.0 81.033165 1801.574341 81.036018 0.0 81.036705 0.0 81.037399 0.0 81.063698 0.0 81.064392 0.0 81.065086 0.0 81.069931 65700.984375 81.074684 0.0 81.075378 0.0 81.076065 0.0 82.060631 0.0 82.061333 0.0 82.062042 0.0 82.064857 1908.841553 82.067673 0.0 82.068375 0.0 82.069084 0.0 83.044556 0.0 83.045273 0.0 83.04599 0.0 83.048866 2514.071289 83.052475 0.0 83.053192 0.0 83.053909 0.0 83.079048 0.0 83.079765 0.0 83.080482 0.0 83.08551 51371.019531 83.090492 0.0 83.091217 0.0 83.091934 0.0 85.059555 0.0 85.060303 0.0 85.061043 0.0 85.064766 6826.271484 85.068489 0.0 85.069229 0.0 85.069977 0.0 85.095284 0.0 85.096031 0.0 85.096771 0.0 85.101242 10232.712891 85.105003 0.0 85.105751 0.0 85.106491 0.0 86.053436 0.0 86.054192 0.0 86.054947 0.0 86.060249 41041.613281 86.064789 0.0 86.065544 0.0 86.066299 0.0 87.070953 0.0 87.071724 0.0 87.072495 0.0 87.0802 398914.6875 87.086319 4034.849854 87.088623 0.0 87.089394 0.0 87.090164 0.0 88.065796 0.0 88.066582 0.0 88.067368 0.0 88.068146 0.0 88.068932 0.0 88.069717 0.0 88.076019 151832.828125 88.083557 22976.847656 88.088524 0.0 88.08931 0.0 88.090096 0.0 89.073051 0.0 89.073853 0.0 89.074646 0.0 89.078636 6618.445801 89.082603 0.0 89.083405 0.0 89.084198 0.0 90.836334 0.0 90.837158 0.0 90.837975 0.0 90.841263 1761.731323 90.846191 3022.856445 90.850296 0.0 90.85112 0.0 90.851936 0.0 91.048576 0.0 91.0494 0.0 91.050224 0.0 91.054344 11624.076172 91.05928 0.0 91.060104 0.0 91.060928 0.0 91.921722 0.0 91.922562 0.0 91.923401 0.0 91.924232 0.0 91.925072 0.0 91.925903 0.0 91.926743 0.0 91.927582 0.0 91.928413 0.0 91.929253 0.0 91.930069 0.0 91.930908 0.0 91.931747 0.0 91.932579 0.0 93.062439 0.0 93.063293 0.0 93.06414 0.0 93.070107 35240.484375 93.075241 0.0 93.076096 0.0 93.07695 0.0 95.04277 0.0 95.043648 0.0 95.044525 0.0 95.04892 3510.013672 95.053383 0.0 95.05426 0.0 95.055138 0.0 95.075363 0.0 95.076241 0.0 95.077118 0.0 95.085037 68312.914062 95.091118 0.0 95.091995 0.0 95.092873 0.0 96.082153 0.0 96.083046 0.0 96.083939 0.0 96.089302 5993.855957 96.093803 0.0 96.094704 0.0 96.095596 0.0 97.057953 0.0 97.058861 0.0 97.059769 0.0 97.064308 3453.174561 97.068886 0.0 97.069794 0.0 97.070702 0.0 97.093384 0.0 97.094292 0.0 97.0952 0.0 97.101555 33241.355469 97.106941 0.0 97.107849 0.0 97.108757 0.0 98.090103 0.0 98.091026 0.0 98.091949 0.0 98.096558 3657.595215 98.101151 0.0 98.102074 0.0 98.102997 0.0 99.073296 0.0 99.074234 0.0 99.075165 0.0 99.079842 3372.178955 99.084511 0.0 99.085449 0.0 99.08638 0.0 100.069443 0.0 100.070396 0.0 100.071342 0.0 100.076088 3456.171875 100.080879 0.0 100.081833 0.0 100.082779 0.0 101.089424 0.0 101.090385 0.0 101.091347 0.0 101.096169 9075.234375 101.101944 0.0 101.102913 0.0 101.103874 0.0 102.084892 0.0 102.085869 0.0 102.086853 0.0 102.090767 2536.854004 102.095566 0.0 102.09655 0.0 102.097527 0.0 103.045441 0.0 103.046432 0.0 103.047424 0.0 103.054367 43739.929688 103.060394 0.0 103.061386 0.0 103.062378 0.0 104.050964 0.0 104.051971 0.0 104.052979 0.0 104.057007 3162.996338 104.062088 0.0 104.063095 0.0 104.064102 0.0 105.062065 0.0 105.06308 0.0 105.064102 0.0 105.069214 10361.767578 105.075325 0.0 105.076347 0.0 105.07737 0.0 107.041618 0.0 107.042671 0.0 107.043724 0.0 107.048973 11249.546875 107.055374 0.0 107.056427 0.0 107.057472 0.0 107.076393 0.0 107.077438 0.0 107.078491 0.0 107.085854 27496.851562 107.092102 0.0 107.093147 0.0 107.0942 0.0 109.05719 0.0 109.058266 0.0 109.059349 0.0 109.064751 7236.915039 109.070206 0.0 109.071289 0.0 109.072372 0.0 109.09182 0.0 109.092903 0.0 109.093979 0.0 109.101547 39752.125 109.107971 0.0 109.109047 0.0 109.11013 0.0 110.097313 0.0 110.098412 0.0 110.099503 0.0 110.103889 3006.282227 110.10936 0.0 110.110458 0.0 110.111549 0.0 111.073517 0.0 111.074623 0.0 111.075737 0.0 111.080177 2767.820801 111.085732 0.0 111.086838 0.0 111.087952 0.0 111.107941 0.0 111.109055 0.0 111.110168 0.0 111.116829 12334.43457 111.123619 0.0 111.124733 0.0 111.125847 0.0 112.990181 0.0 112.991325 0.0 112.992462 0.0 112.999298 31109.849609 113.007133 0.0 113.00827 0.0 113.009415 0.0 113.088081 0.0 113.089226 0.0 113.090363 0.0 113.096069 2607.896729 113.1007 0.0 113.101845 0.0 113.102982 0.0 119.024895 0.0 119.026131 0.0 119.027359 0.0 119.033516 9716.544922 119.039902 0.0 119.04113 0.0 119.042366 0.0 119.07563 0.0 119.076866 0.0 119.078094 0.0 119.085495 14926.369141 119.092659 0.0 119.093895 0.0 119.095123 0.0 120.050102 0.0 120.051346 0.0 120.052597 0.0 120.053841 0.0 120.055092 0.0 120.056335 0.0 120.057587 0.0 120.05883 0.0 120.060081 0.0 120.061333 0.0 120.062576 0.0 120.063828 0.0 120.065071 0.0 120.066345 0.0 120.067589 0.0 120.08007 2213361.5 120.093781 0.0 120.095032 0.0 120.096275 0.0 120.097527 0.0 120.09877 0.0 120.100021 0.0 120.101273 0.0 120.102516 0.0 120.103767 0.0 120.105019 0.0 120.106262 0.0 120.107513 0.0 120.108765 0.0 120.110008 0.0 120.111259 0.0 120.112511 0.0 120.113754 0.0 120.115005 0.0 120.116257 0.0 120.1175 0.0 120.118744 0.0 120.119995 0.0 120.121239 0.0 120.12249 0.0 121.055756 0.0 121.057014 0.0 121.058281 0.0 121.064598 6906.500488 121.070915 0.0 121.072182 0.0 121.073441 0.0 121.074707 0.0 121.083611 203705.078125 121.093475 0.0 121.101067 47122.074219 121.110092 0.0 121.111351 0.0 121.112617 0.0 122.079216 0.0 122.08049 0.0 122.081772 0.0 122.086891 3962.874512 122.093285 0.0 122.094566 0.0 122.095848 0.0 122.09713 0.0 122.098404 0.0 122.099686 0.0 122.104805 2224.91748 122.109917 0.0 122.111198 0.0 122.11248 0.0 123.070366 0.0 123.071663 0.0 123.07296 0.0 123.080727 7584.011719 123.087082 0.0 123.088379 0.0 123.089676 0.0 123.106514 0.0 123.107811 0.0 123.109108 0.0 123.116882 23720.378906 123.124832 0.0 123.126129 0.0 123.127426 0.0 124.103867 0.0 124.105179 0.0 124.106483 0.0 124.111732 2024.29541 124.116974 0.0 124.118286 0.0 124.119598 0.0 125.086647 0.0 125.087975 0.0 125.089302 0.0 125.09594 2774.726562 125.10125 0.0 125.10257 0.0 125.103897 0.0 125.12381 0.0 125.125137 0.0 125.126465 0.0 125.131775 2322.247559 125.137123 0.0 125.138451 0.0 125.139778 0.0 130.114044 0.0 130.115448 0.0 130.116867 0.0 130.122498 1824.173096 130.128128 0.0 130.129532 0.0 130.130951 0.0 131.036819 0.0 131.038239 0.0 131.039658 0.0 131.049622 45498.625 131.058151 0.0 131.05957 0.0 131.061005 0.0 131.075241 0.0 131.07666 0.0 131.078079 0.0 131.083771 2088.000488 131.090881 0.0 131.092316 0.0 131.093735 0.0 132.042786 0.0 132.044235 0.0 132.04567 0.0 132.052872 3506.002686 132.060059 0.0 132.061493 0.0 132.062943 0.0 133.090988 0.0 133.092438 0.0 133.093903 0.0 133.101181 10618.410156 133.108444 0.0 133.109909 0.0 133.111359 0.0 135.070175 0.0 135.071655 0.0 135.073151 0.0 135.080597 7261.367676 135.087952 0.0 135.089447 0.0 135.090942 0.0 135.10434 0.0 135.105835 0.0 135.107315 0.0 135.116257 35514.039062 135.126831 0.0 135.128326 0.0 135.129822 0.0 136.109558 0.0 136.111069 0.0 136.112579 0.0 136.120102 7042.121094 136.12764 0.0 136.129135 0.0 136.130646 0.0 137.084778 0.0 137.086288 0.0 137.087814 0.0 137.095428 3779.806885 137.103043 0.0 137.104568 0.0 137.106094 0.0 137.121323 0.0 137.122849 0.0 137.124359 0.0 137.131973 8856.970703 137.141113 0.0 137.142639 0.0 137.14415 0.0 139.065353 0.0 139.066895 0.0 139.068451 0.0 139.074677 3348.012695 139.082458 0.0 139.084015 0.0 139.085571 0.0 139.099579 0.0 139.101135 0.0 139.102692 0.0 139.11203 4067.479248 139.119873 0.0 139.121429 0.0 139.122986 0.0 142.105698 0.0 142.1073 0.0 142.108902 0.0 142.121765 99330.765625 142.134644 1945.813232 142.137848 0.0 142.139465 0.0 142.141068 0.0 142.14267 0.0 142.400223 0.0 142.401825 0.0 142.403442 0.0 142.409882 1929.269043 142.416336 0.0 142.417938 0.0 142.419556 0.0 143.113708 0.0 143.115326 0.0 143.116959 0.0 143.118576 0.0 143.125076 9636.364258 143.134811 0.0 143.136429 0.0 143.138062 0.0 145.089172 0.0 145.090836 0.0 145.092484 0.0 145.100769 3446.824951 145.109055 0.0 145.110718 0.0 145.112366 0.0 147.10582 0.0 147.107513 0.0 147.109207 0.0 147.115982 3130.97998 147.124527 0.0 147.126221 0.0 147.127914 0.0 149.01297 0.0 149.014694 0.0 149.016418 0.0 149.023315 2157.387939 149.030197 0.0 149.031921 0.0 149.033661 0.0 149.044006 0.0 149.045731 0.0 149.047455 0.0 149.05954 62879.820312 149.07164 0.0 149.07338 0.0 149.075104 0.0 149.083725 0.0 149.085464 0.0 149.087189 0.0 149.095825 3814.275146 149.10434 0.0 149.106064 0.0 149.107788 0.0 149.118149 0.0 149.119873 0.0 149.121597 0.0 149.131973 16307.196289 149.142456 0.0 149.14418 0.0 149.145905 0.0 150.05188 0.0 150.053619 0.0 150.055374 0.0 150.064087 3875.727051 150.07106 0.0 150.0728 0.0 150.074554 0.0 150.125137 0.0 150.126877 0.0 150.128616 0.0 150.135605 1927.303711 150.142578 0.0 150.144318 0.0 150.146072 0.0 151.062943 0.0 151.064713 0.0 151.066467 0.0 151.075272 3867.585938 151.084076 0.0 151.085846 0.0 151.087601 0.0 151.1017 0.0 151.103455 0.0 151.105225 0.0 151.112274 1784.774658 151.119324 0.0 151.121078 0.0 151.122849 0.0 151.135178 0.0 151.136932 0.0 151.138702 0.0 151.147522 4093.361572 151.156311 0.0 151.158081 0.0 151.159836 0.0 154.109207 0.0 154.111023 0.0 154.112839 0.0 154.121918 2899.29541 154.130981 0.0 154.132797 0.0 154.134613 0.0 155.00592 0.0 155.007751 0.0 155.009583 0.0 155.016907 1960.994507 155.024323 0.0 155.026154 0.0 155.027985 0.0 157.087936 0.0 157.089813 0.0 157.091675 0.0 157.101013 3912.636475 157.110352 0.0 157.112213 0.0 157.114075 0.0 159.103516 0.0 159.105423 0.0 159.10733 0.0 159.116852 3668.879395 159.126343 0.0 159.12825 0.0 159.130157 0.0 163.098602 0.0 163.100586 0.0 163.102554 0.0 163.112442 3099.300537 163.120346 0.0 163.122314 0.0 163.124298 0.0 163.132202 0.0 163.134171 0.0 163.136154 0.0 163.14801 11925.169922 163.159973 0.0 163.161942 0.0 163.163925 0.0 165.074432 0.0 165.076447 0.0 165.078461 0.0 165.09053 33996.332031 165.104553 0.0 165.106567 0.0 165.108582 0.0 165.150848 0.0 165.152863 0.0 165.154877 0.0 165.162933 3241.604004 165.172897 0.0 165.174911 0.0 165.176926 0.0 166.05838 0.0 166.06041 0.0 166.062439 0.0 166.064468 0.0 166.086792 1640753.0 166.107193 0.0 166.109222 0.0 166.111252 0.0 166.113281 0.0 166.115326 0.0 166.117355 0.0 166.119385 0.0 166.121414 0.0 166.123444 0.0 166.125473 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175.169388 0.0 177.076019 0.0 177.078247 0.0 177.08049 0.0 177.09166 3490.200439 177.100601 0.0 177.102844 0.0 177.105072 0.0 177.149796 0.0 177.152039 0.0 177.154266 0.0 177.163223 2172.215576 177.17215 0.0 177.174393 0.0 177.17662 0.0 181.087845 0.0 181.090149 0.0 181.092453 0.0 181.1017 1926.851807 181.110992 0.0 181.113312 0.0 181.115616 0.0 183.101639 0.0 183.103989 0.0 183.106339 0.0 183.115738 1864.97644 183.125137 0.0 183.127487 0.0 183.129837 0.0 185.063156 0.0 185.065552 0.0 185.067932 0.0 185.07988 6309.452148 185.091812 0.0 185.094208 0.0 185.096588 0.0 185.118088 0.0 185.120483 0.0 185.122879 0.0 185.132431 2287.015381 185.141983 0.0 185.144363 0.0 185.146759 0.0 187.097626 0.0 187.100067 0.0 187.102493 0.0 187.112198 2244.20752 187.121902 0.0 187.124329 0.0 187.126755 0.0 191.088013 0.0 191.090515 0.0 191.093018 0.0 191.105545 3472.939209 191.118484 0.0 191.120987 0.0 191.123489 0.0 195.044952 0.0 195.047531 0.0 195.050125 0.0 195.065628 22487.908203 195.080765 0.0 195.083344 0.0 195.085938 0.0 197.062546 0.0 197.065155 0.0 197.06778 0.0 197.080902 2856.388672 197.091553 0.0 197.094177 0.0 197.096802 0.0 205.104431 0.0 205.107224 0.0 205.110016 0.0 205.121155 2485.751221 205.132446 0.0 205.135239 0.0 205.138016 0.0 220.839722 0.0 220.842834 0.0 220.845947 0.0 220.858398 1852.744019 220.87085 0.0 220.873962 0.0 220.877075 0.0 223.148788 0.0 223.151947 0.0 223.155106 0.0 223.167755 2328.583984 223.180405 0.0 223.183563 0.0 223.186722 0.0 227.069839 0.0 227.07309 0.0 227.07634 0.0 227.09256 3358.924805 227.105392 0.0 227.108643 0.0 227.111893 0.0 244.627609 0.0 244.631241 0.0 244.634857 0.0 244.653015 3878.306396 244.671158 0.0 244.674789 0.0 244.678421 0.0 245.202026 0.0 245.205673 0.0 245.209305 0.0 245.227524 3949.729004 245.242096 0.0 245.245728 0.0 245.249374 0.0 247.213776 0.0 247.217468 0.0 247.221146 0.0 247.243271 8424.563477 247.261703 0.0 247.265396 0.0 247.269089 0.0 248.219666 0.0 248.223389 0.0 248.227097 0.0 248.241928 2073.207764 248.25676 0.0 248.260468 0.0 248.264191 0.0 252.240677 0.0 252.244476 0.0 252.248276 0.0 252.267273 3899.931885 252.28627 0.0 252.290085 0.0 252.293884 0.0 253.246857 0.0 253.250671 0.0 253.254501 0.0 253.269791 1955.993286 253.285004 0.0 253.288818 0.0 253.292648 0.0 263.206482 0.0 263.21051 0.0 263.214569 0.0 263.234833 6847.075684 263.255066 0.0 263.259125 0.0 263.263184 0.0 264.238281 0.0 264.242371 0.0 264.246429 0.0 264.266815 3778.273438 264.287048 0.0 264.291107 0.0 264.295197 0.0 265.218689 0.0 265.222778 0.0 265.226868 0.0 265.251465 28965.576172 265.276184 1688.775757 265.288483 0.0 265.292603 0.0 265.296692 0.0 266.225433 0.0 266.229553 0.0 266.233673 0.0 266.254272 3165.058594 266.274872 0.0 266.278992 0.0 266.283112 0.0 269.108124 0.0 269.112305 0.0 269.116486 0.0 269.137421 8615.839844 269.158356 0.0 269.162567 0.0 269.166748 0.0 269.863434 0.0 269.867645 0.0 269.871857 0.0 269.888672 1987.157349 269.905487 0.0 269.909698 0.0 269.91391 0.0 270.250702 0.0 270.254913 0.0 270.259125 0.0 270.280212 6607.225098 270.30127 0.0 270.305511 0.0 270.309723 0.0 271.25647 0.0 271.260712 0.0 271.264923 0.0 271.281891 1857.181274 271.298767 0.0 271.302979 0.0 271.30722 0.0 278.253876 0.0 278.258301 0.0 278.262695 0.0 278.284698 3226.878906 278.302307 0.0 278.306732 0.0 278.311127 0.0 280.2724 0.0 280.276855 0.0 280.281311 0.0 280.299103 2624.784912 280.316956 0.0 280.321411 0.0 280.325867 0.0 282.236542 0.0 282.241028 0.0 282.245544 0.0 282.277008 50499.25 282.308472 0.0 282.312988 0.0 282.317474 0.0 283.246643 0.0 283.25119 0.0 283.255707 0.0 283.282837 11735.452148 283.30542 0.0 283.309967 0.0 283.314484 0.0 290.256134 0.0 290.260803 0.0 290.265503 0.0 290.284271 2206.79248 290.302948 0.0 290.307648 0.0 290.312317 0.0 296.25766 0.0 296.262482 0.0 296.267334 0.0 296.291504 3962.443359 296.315613 0.0 296.320435 0.0 296.325287 0.0 300.244171 0.0 300.249115 0.0 300.254059 0.0 300.258972 0.0 300.288605 53571.972656 300.323242 0.0 300.328156 0.0 300.333099 0.0 301.253479 0.0 301.258453 0.0 301.263397 0.0 301.293182 11006.813477 301.317474 0.0 301.322418 0.0 301.327393 0.0 308.251648 0.0 308.256805 0.0 308.261932 0.0 308.292725 25642.222656 308.324036 0.0 308.329163 0.0 308.33432 0.0 309.260773 0.0 309.265961 0.0 309.271118 0.0 309.296906 7266.716797 309.322693 0.0 309.32785 0.0 309.333008 0.0 311.261688 0.0 311.266907 0.0 311.272125 0.0 311.292969 2293.9375 311.319458 0.0 311.324677 0.0 311.329895 0.0 315.195282 0.0 315.200592 0.0 315.205902 0.0 315.232452 3886.083252 315.259033 0.0 315.264343 0.0 315.269653 0.0 326.258636 0.0 326.264221 0.0 326.269836 0.0 326.303375 47836.714844 326.341614 0.0 326.347229 0.0 326.352814 0.0 327.266266 0.0 327.271881 0.0 327.277496 0.0 327.305573 12714.24707 327.340515 0.0 327.346161 0.0 327.351776 0.0 344.266571 0.0 344.272644 0.0 344.278687 0.0 344.315063 52473.417969 344.356567 0.0 344.36264 0.0 344.368683 0.0 345.273651 0.0 345.279724 0.0 345.285828 0.0 345.316254 16557.236328 345.35376 0.0 345.359863 0.0 345.365936 0.0 361.032471 0.0 361.039001 0.0 361.045502 0.0 361.071533 1828.553711 361.097565 0.0 361.104095 0.0 361.110596 0.0 380.302673 0.0 380.309692 0.0 380.316742 0.0 380.351929 8659.12207 380.387115 0.0 380.394135 0.0 380.401184 0.0 381.211761 0.0 381.218842 0.0 381.225891 0.0 381.2612 7517.129395 381.297821 0.0 381.304901 0.0 381.311951 0.0 384.26709 0.0 384.274261 0.0 384.281403 0.0 384.32428 21098.986328 384.365845 0.0 384.372986 0.0 384.380127 0.0 385.282379 0.0 385.289551 0.0 385.296722 0.0 385.332611 4367.708008 385.3685 0.0 385.375671 0.0 385.382843 0.0 394.326324 0.0 394.33374 0.0 394.341187 0.0 394.37088 2171.300537 394.401398 0.0 394.408813 0.0 394.416229 0.0 398.285736 0.0 398.293274 0.0 398.300812 0.0 398.361145 105714.78125 398.405609 1898.628174 398.429321 0.0 398.436859 0.0 398.444397 0.0 399.298248 0.0 399.305817 0.0 399.313385 0.0 399.366364 34373.753906 399.410736 0.0 399.418304 0.0 399.425873 0.0 408.944 0.0 408.951874 0.0 408.959717 0.0 408.991089 2013.030518 409.022461 0.0 409.030304 0.0 409.038177 0.0 412.322113 0.0 412.330048 0.0 412.338013 0.0 412.377716 9187.386719 412.417419 0.0 412.425385 0.0 412.433319 0.0 413.33255 0.0 413.340515 0.0 413.34848 0.0 413.380371 2762.903564 413.420258 0.0 413.428223 0.0 413.436218 0.0 429.316803 0.0 429.325226 0.0 429.333679 0.0 429.375854 3865.592041 429.409637 0.0 429.41806 0.0 429.426514 0.0 430.271851 0.0 430.280304 0.0 430.288757 0.0 430.297241 0.0 430.339569 27357.478516 430.390656 505684.84375 430.475098 0.0 430.483551 0.0 430.492035 0.0 431.281036 0.0 431.28952 0.0 431.298035 0.0 431.340515 11067.898438 431.393066 167732.421875 431.442505 0.0 431.450989 0.0 431.459503 0.0 431.467987 0.0 432.293793 0.0 432.302307 0.0 432.310852 0.0 432.34494 3000.64624 432.399994 14992.042969 432.439453 0.0 432.447968 0.0 432.456512 0.0 447.26825 0.0 447.277222 0.0 447.286194 0.0 447.34903 28239.363281 447.402191 0.0 447.411163 0.0 447.420166 0.0 448.283173 0.0 448.292175 0.0 448.301178 0.0 448.346191 10948.064453 448.400238 0.0 448.409241 0.0 448.418243 0.0 464.634399 0.0 464.64389 0.0 464.653381 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341203 PEPMASS=430.33 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.244) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341203 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341203 SCANS=2798 79.054153 1578.869263 81.069824 10223.302734 83.08551 6306.681152 90.9767 1614.06665 91.054291 2689.202637 91.910858 1267.905273 93.069618 5262.737793 95.085312 7826.789062 97.101082 5224.131836 103.054092 8841.738281 105.069656 10013.759766 107.085449 2010.301636 109.100639 1965.953613 111.079384 1333.650513 111.115974 1187.925537 115.038689 1409.740967 120.080544 406204.21875 121.101189 5130.479492 123.116615 2458.729004 131.04895 9178.571289 131.084991 2830.94043 133.064484 1256.880005 135.11647 5496.888184 139.030548 13530.813477 141.027451 8097.192871 149.059555 8210.026367 166.085968 309485.90625 216.123199 9325.597656 247.241837 1538.287598 265.251617 1767.069336 310.280304 1835.867798 384.326721 2903.572266 387.131409 1323.766235 430.091064 22288.875 430.199249 1480.248779 430.254242 2200.331055 430.333984 6887.333984 END IONS BEGIN IONS TITLE=CCMSLIB00016341204 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2443) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341204 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341204 SCANS=2799 55.054749 2929.296387 57.070332 3293.590576 60.081165 13171.070312 61.084526 1589.245605 67.054497 12111.34082 69.070129 12915.567383 71.085709 2766.670166 78.767273 1194.471802 79.054321 2419.310547 81.069977 20678.439453 83.08548 14238.641602 85.023224 3353.737793 85.028419 104715.320312 85.101227 2265.152588 86.031792 22147.410156 87.032661 1660.411377 87.043961 2513.865234 89.059593 1424.459839 90.97654 19881.751953 93.069893 6609.087891 95.085587 21016.974609 97.101227 11723.630859 103.054237 2698.827148 104.073105 1486.324341 107.085426 5191.52002 109.101112 16831.986328 111.11689 5262.616699 120.080681 422973.71875 121.083748 11310.356445 121.101089 8215.977539 123.116631 6346.398926 131.049072 9226.44043 133.085953 1343.836914 135.116592 13549.243164 137.132172 1671.434204 144.101212 2531.261475 149.059525 10423.84668 149.132492 6434.149414 151.148117 1521.435547 158.963928 15328.4375 166.086182 346817.25 167.070358 1686.635254 167.089233 13443.007812 176.778076 1312.158203 193.195572 1462.60144 223.888184 1393.555054 226.951569 16005.983398 254.810089 1293.484009 265.253204 2098.822021 275.271912 14862.948242 293.284332 6605.165527 311.292511 2851.181641 384.324493 2767.477051 429.377563 40890.832031 430.380463 14613.777344 431.261444 1704.008667 END IONS BEGIN IONS TITLE=CCMSLIB00016341205 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2444) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341205 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341205 SCANS=2800 77.311111 1262.338501 81.07003 6089.668457 83.085663 6676.70459 87.508553 1178.453613 90.976532 62536.445312 93.069489 2289.052002 95.085327 9955.493164 97.100899 2276.947266 103.054169 7816.361328 107.048912 1711.691895 109.101196 2753.350098 113.059013 1529.204346 120.08065 454724.5 121.100731 3036.513672 123.116867 1496.016846 131.048889 8983.401367 135.116684 3032.613281 141.715622 1332.574829 149.059311 10011.69043 156.343277 1241.965454 158.963898 52612.042969 166.08609 375398.0 176.730804 1333.666748 216.122787 2717.483154 226.951279 41955.597656 247.241226 1374.368042 254.590149 1429.911987 265.252533 2476.630127 382.392853 1187.352417 384.325378 3065.144775 430.20224 5003.546387 430.332794 6200.455566 END IONS BEGIN IONS TITLE=CCMSLIB00016341206 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2444) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341206 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341206 SCANS=2801 55.018646 10141.435547 55.05492 101101.351562 57.034218 109745.109375 57.070595 60904.460938 61.313488 6286.396484 67.054802 267552.6875 69.070549 130678.179688 70.073708 7597.625977 71.086082 36898.445312 71.853264 9593.033203 73.517212 7151.597656 77.038734 6550.884766 79.054756 102905.867188 81.070358 300524.46875 82.073753 13497.992188 83.085823 77505.828125 85.065155 9044.033203 86.096764 17342.189453 91.054405 73707.929688 93.070145 124651.789062 95.049614 17406.875 95.085869 301644.6875 96.089272 9880.740234 97.064896 12009.321289 97.10144 44036.125 99.081398 9311.519531 103.054245 114952.84375 105.070152 45485.023438 107.049255 32355.123047 107.085846 62698.414062 109.101425 116013.40625 111.080528 8829.328125 112.999954 1909197.875 114.003181 11305.494141 119.085632 15761.415039 119.45475 6546.196777 120.080833 3105968.5 121.076157 8707.469727 121.084183 233032.59375 121.101295 79410.664062 123.080856 9190.040039 123.117218 16292.427734 125.000076 8539.28418 131.048798 73523.039062 132.207321 7031.991211 133.101013 36079.921875 135.116608 40030.234375 137.095856 9710.84668 138.198746 7466.830566 138.716675 7308.609863 147.116562 14146.939453 149.059372 31954.347656 149.132401 10586.297852 155.010651 11382.560547 161.133072 11958.583984 162.916565 7946.400879 163.111145 7015.041016 163.14769 15046.53125 165.090714 80597.085938 165.742508 8501.125 166.08606 1803541.125 166.729477 7420.961914 167.089691 141326.3125 169.025818 2085963.75 170.029846 62074.144531 175.148026 11016.201172 176.064056 8129.57959 177.162964 8087.842773 184.073349 46219.855469 214.071609 6653.98291 245.225754 66870.695312 263.23645 154026.609375 264.240326 32627.833984 301.70401 8624.18457 384.32547 31199.556641 385.329773 8345.791016 413.290619 8260.945312 429.369263 13457.413086 430.327606 58179.96875 431.184601 7492.359375 431.333954 10460.833008 END IONS BEGIN IONS TITLE=CCMSLIB00016341207 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2445) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341207 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341207 SCANS=2802 53.039284 39082.894531 55.054962 389727.0625 57.034145 218151.734375 57.070606 144495.203125 64.816437 22612.894531 67.054802 788796.9375 69.07048 373709.125 69.494751 24378.203125 69.49704 73104.039062 69.501198 217735.984375 69.504234 22253.066406 71.086182 33237.925781 79.054672 326857.1875 81.033936 33737.640625 81.07029 859105.9375 83.086014 307718.84375 86.096786 37172.925781 91.054451 206145.953125 93.070183 439859.21875 95.04937 42577.5625 95.085815 699229.6875 96.089035 38119.769531 97.06501 27982.988281 97.101334 195019.203125 103.05439 539911.9375 105.070244 126245.054688 107.049469 155447.96875 107.086021 166538.0625 109.101219 273651.34375 111.080025 27073.669922 111.117233 25545.90625 112.999954 4874169.5 117.070496 27693.857422 119.085403 44388.757812 120.080818 12881187.0 121.07605 34508.183594 121.084274 961836.1875 121.10128 238703.6875 123.116653 112704.367188 131.048996 349830.46875 133.100952 106909.914062 135.116745 144900.421875 136.344482 22355.394531 137.096344 30110.21875 139.015167 27813.191406 147.117142 37775.78125 149.059631 202473.28125 149.132034 37766.519531 151.01619 25065.560547 151.146713 25437.458984 162.022003 21128.162109 163.147873 35072.113281 165.091309 51727.632812 166.086075 6759692.5 167.089554 681475.1875 169.025833 5759309.0 170.03009 168725.046875 175.148163 97953.570312 178.860886 24336.753906 184.072784 88028.96875 245.226303 212385.703125 246.22731 32294.509766 247.241104 31112.984375 263.236603 386329.6875 265.253357 33859.101562 301.523743 22353.712891 323.621216 24020.974609 384.32605 57177.757812 429.313232 32331.707031 430.331451 175912.5 431.334717 33821.941406 442.324646 26725.126953 END IONS BEGIN IONS TITLE=CCMSLIB00016341208 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2445) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341208 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341208 SCANS=2803 51.023388 3079.042236 51.782505 1959.351929 55.054653 35432.738281 57.033974 2489.007812 57.070343 28453.376953 58.45853 1627.46106 59.692242 1653.137573 61.162029 2387.037354 67.05452 73845.867188 69.070122 100038.976562 71.085724 19302.800781 71.117889 4745.569824 74.09687 5176.935059 77.038765 9638.875977 79.054298 27720.697266 81.069939 115618.742188 82.073212 3450.474121 83.085541 91306.5 85.028297 28085.619141 85.064903 3532.983154 85.101112 9602.65625 86.031952 3617.439209 87.043945 3572.228027 88.855865 2427.949707 90.846527 8239.742188 90.976341 22170.138672 91.053802 19436.595703 93.069817 63468.820312 94.073288 3510.811279 95.085464 122362.375 96.088562 3310.498047 97.064682 9849.166992 97.101112 68061.5 103.054031 60455.15625 105.069908 3052.016113 107.048889 27850.828125 107.085266 30038.269531 109.101189 70092.742188 111.080132 3313.284668 111.117043 26801.123047 120.080681 7049654.0 121.084068 224731.09375 121.100914 92232.578125 122.104141 2820.920654 123.116669 16185.433594 127.110718 2320.293457 131.049072 151593.703125 132.052155 5107.797363 135.116547 73384.226562 136.120499 4395.480469 137.132553 10513.320312 139.11145 4596.072266 148.075577 13317.272461 149.059616 178916.375 149.095963 92827.71875 149.132645 35981.964844 150.062988 4724.453613 150.099442 14774.203125 151.147644 11133.536133 153.126556 4375.477539 158.963974 13598.731445 163.147781 8663.933594 165.090958 12394.318359 165.163589 4762.442383 166.086166 5025615.0 167.08963 203230.21875 177.163467 3373.271973 205.179764 2472.988525 226.950195 18808.720703 247.241882 24703.376953 253.467758 2726.108154 265.251953 27010.902344 275.272644 9026.613281 309.2771 3351.181396 384.325989 38506.164062 429.379883 3473.552246 430.330139 40911.234375 447.348267 15830.209961 448.347809 2738.939209 END IONS BEGIN IONS TITLE=CCMSLIB00016341209 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2446) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341209 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341209 SCANS=2804 59.604515 1130.654785 72.191689 1507.275879 102.389137 1011.917786 104.767677 1070.378784 104.774704 1014.541931 120.080559 59953.390625 124.622154 1082.006348 141.218079 1298.814697 149.059631 1412.014893 166.08609 40950.84375 184.072784 1285.670776 255.815231 1285.937988 311.293854 1625.446167 END IONS BEGIN IONS TITLE=CCMSLIB00016341210 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2446) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341210 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341210 SCANS=2805 76.936882 2790.575439 81.070404 3281.818604 94.46376 2534.34668 120.080925 258273.234375 149.058792 4305.745605 166.08609 471308.0 186.174957 3821.956055 235.625397 3887.220947 340.202484 3360.074219 384.325287 28783.173828 412.328857 24122.152344 430.330994 189464.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016341211 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2446) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341211 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341211 SCANS=2806 51.523304 8614.436523 53.039394 14809.762695 53.1558 7319.276367 53.976059 9510.46582 55.054932 100360.757812 57.034252 86494.921875 57.070599 49802.199219 67.054802 250412.0625 69.070412 123271.976562 71.086014 17721.962891 79.054642 104487.015625 81.07032 310813.65625 83.085999 96894.804688 84.179886 6777.11377 85.065277 8713.632812 85.101425 11075.043945 85.876968 7860.62207 86.096893 40489.78125 88.767548 6967.740723 91.05455 69448.882812 92.057663 7652.713867 93.070145 135791.296875 95.049522 14322.416016 95.085838 260126.859375 96.08905 11133.886719 96.811821 8011.851562 97.064926 11872.112305 97.101479 41953.96875 103.054375 146950.078125 105.070114 17101.417969 106.410698 11185.910156 107.049255 43301.445312 107.085655 71548.34375 109.101387 100509.28125 111.080887 11306.536133 111.116959 11453.731445 112.999947 1733905.375 119.085304 19966.751953 120.080811 3855895.25 121.076065 17276.6875 121.084244 337233.40625 121.101067 67055.9375 123.11673 54047.773438 125.000061 13362.859375 131.048859 84364.914062 133.100937 35431.199219 135.116196 18694.044922 135.171082 7708.97998 137.09613 18324.636719 137.132919 10436.945312 139.015091 10816.740234 147.116592 14426.630859 149.059586 62833.472656 149.13237 17710.763672 151.075424 14724.689453 151.147934 8213.18457 161.132019 16427.388672 163.147675 18346.076172 165.090271 65562.085938 166.086029 2078753.0 167.089539 214504.765625 169.025803 1966235.75 170.029358 45587.601562 184.073334 84676.375 205.12178 11939.901367 245.225296 60958.9375 257.699371 8572.067383 263.236023 146199.40625 264.239777 14793.154297 265.253418 13201.46875 384.323761 15160.617188 424.761261 9718.992188 430.330658 65158.664062 431.182007 17841.125 END IONS BEGIN IONS TITLE=CCMSLIB00016341212 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2447) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341212 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341212 SCANS=2807 51.739304 1336.106079 55.054676 1888.239868 56.049904 5157.021973 56.336971 1363.34021 57.07029 1663.96106 66.596085 1271.19165 67.054459 3413.702637 67.932518 1531.729492 69.070259 3897.805176 71.085777 1600.781616 74.023834 11956.205078 75.02652 4630.450684 81.069908 5092.856934 83.085617 3676.891357 93.069847 3759.926025 95.085587 8486.077148 97.064636 2104.594971 97.101082 2451.572021 103.0541 2127.789795 105.069771 3624.409668 107.049034 2627.881592 107.085587 3836.648926 109.101089 4535.900391 120.080666 97313.945312 121.100883 3457.229736 122.104599 1721.782104 127.164192 1501.737183 130.06485 2200.142822 131.085678 2008.330566 131.259888 1936.385376 135.116562 3440.638184 149.026825 3650.287598 149.05957 2297.682617 156.080582 2044.187622 163.148087 3207.60376 166.053345 19950.451172 166.086044 69129.6875 168.100983 1780.959351 220.187698 1880.189697 306.704498 1867.518188 320.294861 2217.659668 366.299347 17693.806641 384.325867 63242.988281 408.011383 1794.80249 430.333282 29427.818359 END IONS BEGIN IONS TITLE=CCMSLIB00016341213 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2447) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341213 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341213 SCANS=2808 81.070045 9814.186523 83.085831 5520.569824 85.10125 1174.875488 90.003738 1296.841553 91.054642 1363.753052 91.924515 1845.147827 93.069771 5172.266113 95.085617 10418.585938 97.100983 2755.394531 103.054192 7283.962891 107.085442 1840.335693 109.101227 7716.822754 115.038132 1558.385376 119.085365 1836.295166 120.080772 535865.8125 121.101311 5974.693848 121.951172 1430.149414 123.116829 7901.152832 131.049408 12531.679688 131.057526 1656.540039 133.064957 1930.681641 135.116791 2120.594482 143.789749 1105.458862 149.059677 13973.041016 149.983978 1182.388184 159.06517 6666.824219 163.148315 1490.802002 166.086273 394022.125 174.98938 1614.182617 177.037506 1224.671143 199.026062 1279.075684 216.123108 25650.326172 265.25119 1576.09668 327.8172 1276.40625 339.343811 1789.471802 342.0047 1197.092285 359.638397 1319.823486 384.326965 5683.857422 389.201019 2089.044434 430.242371 9992.474609 430.331024 9857.194336 444.283112 1315.640503 END IONS BEGIN IONS TITLE=CCMSLIB00016341214 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2447) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341214 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341214 SCANS=2809 76.669731 2305.919434 77.038788 2963.934082 79.054436 10293.075195 81.069946 31845.855469 83.085655 30449.935547 85.064888 1993.830078 85.101151 2573.036621 90.846352 3640.831055 90.976532 83339.195312 91.054321 9568.15625 93.069984 23086.8125 95.085411 43241.191406 97.064705 2033.127075 97.101166 25547.121094 99.0802 1899.281982 103.054047 42012.675781 105.069695 7744.877441 106.124557 1683.213501 107.048622 10896.467773 107.085388 9512.911133 109.101242 26517.699219 111.079994 2870.470703 111.116821 9054.708008 118.064079 2181.604736 119.073288 2245.738525 120.080719 2848923.0 121.100868 33869.664062 122.096573 1929.258911 123.116531 10065.899414 131.049026 50326.136719 135.11673 31927.490234 137.132782 6044.884277 139.030746 9134.869141 141.028183 3397.699463 149.059662 71452.734375 149.133087 11077.773438 151.147278 2476.461426 153.126526 1938.599976 158.964066 65604.554688 163.147903 3597.028564 165.163528 6950.737793 166.086197 2694236.0 201.906067 1902.261353 211.141724 1715.414185 226.951431 70229.15625 244.65065 5778.496094 247.242264 18042.271484 265.252136 23621.042969 275.281525 1775.567139 311.291412 2302.771484 384.326141 35707.773438 395.666077 1742.993286 412.319733 3098.803711 430.092224 14395.591797 430.331543 46405.976562 447.346375 3214.697998 END IONS BEGIN IONS TITLE=CCMSLIB00016341215 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2447) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341215 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341215 SCANS=2810 53.060566 1411.041016 55.05463 26370.857422 55.057034 1996.040649 56.414436 1558.287964 56.820141 1597.920898 57.070286 13350.111328 67.054489 53628.84375 69.070099 69819.921875 71.085701 9080.660156 71.118027 2067.310059 73.028442 1543.34375 73.225395 1576.150269 74.096611 3317.098389 77.038605 3316.429443 79.054237 13275.581055 81.069939 68765.773438 81.074852 2296.203613 83.085579 64494.203125 85.064758 2111.433594 85.101364 3802.018799 87.044167 3072.082764 90.846573 6796.68457 90.97654 30449.027344 91.054169 8726.30957 93.069763 29678.097656 95.085373 72764.15625 97.064743 8859.792969 97.101074 42286.234375 99.079788 2780.26123 101.625946 1738.581909 103.054001 41097.777344 105.069679 2106.026367 107.048904 16332.490234 107.08522 21124.865234 109.101074 43080.339844 110.340172 1738.362549 111.07991 2050.699951 111.116592 17389.160156 120.080643 4362596.5 121.084007 152066.1875 121.100906 54311.402344 122.096451 1750.327515 122.104752 2504.933594 122.863693 1822.000244 123.116547 17263.148438 131.049026 103840.523438 131.493927 1772.803833 135.116501 47828.144531 137.132614 2695.075684 148.075821 3463.481689 149.059525 93181.210938 149.132538 21850.091797 150.062653 2396.255127 151.147751 7814.324219 158.963913 16550.765625 163.147934 4054.11792 165.164124 2539.83667 166.086136 3262427.5 167.089645 138246.359375 226.950775 13911.615234 244.650391 2542.188721 247.242508 16776.085938 265.252289 22998.125 275.271881 10406.083984 283.261261 3376.783691 298.367523 1766.222534 309.278687 8037.652344 310.280701 2999.105225 351.545715 1896.512573 384.326508 30702.947266 385.328308 2554.300781 430.331329 30941.394531 431.265411 4518.277344 431.323242 2874.666992 447.346405 9683.782227 448.352203 1794.574341 END IONS BEGIN IONS TITLE=CCMSLIB00016341216 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2448) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341216 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341216 SCANS=2811 50.78331 1170.439941 50.785843 1039.030029 53.986221 1228.598999 55.05468 8982.364258 57.070366 7389.963379 67.054657 18124.824219 67.926003 1748.540527 69.070198 22614.169922 71.086037 2770.631348 71.116135 1700.421021 71.119621 2284.991699 77.359787 1638.842407 79.054375 6055.371582 81.070007 28542.054688 83.085686 23149.222656 85.101013 1813.758911 87.044174 5866.226074 89.99794 1364.487061 90.976746 15980.696289 93.069817 13642.491211 95.085472 33970.546875 97.101143 17723.320312 103.053902 11062.341797 107.048836 3155.336914 107.08535 12523.65918 109.101181 23173.726562 111.080284 1701.437988 111.116501 7824.891602 120.08078 1244809.75 121.084312 35164.835938 121.101234 22389.580078 123.116814 10015.280273 131.049362 26418.986328 135.116821 28095.757812 136.120834 1525.303223 137.13266 2797.626465 149.059891 31095.574219 149.10762 11468.108398 149.13266 12601.272461 158.964386 13760.183594 163.148193 3213.391357 166.086334 1067247.5 167.070099 1468.999634 167.073868 1644.865967 167.089767 40122.472656 172.017578 1558.673584 177.163589 2912.359863 179.179855 1787.267334 193.195099 2996.285156 226.952103 10788.476562 247.241776 2644.208984 265.25238 7389.020508 275.273224 25462.873047 293.28421 9069.624023 313.297028 1810.381836 326.615814 1672.055298 384.327515 12051.191406 388.793732 1713.102417 395.685883 3388.303223 429.292084 1943.294556 429.345886 2056.915283 430.331085 9269.835938 430.379822 9469.841797 431.311829 5771.186523 431.362793 2112.649414 447.348846 2548.867188 452.644043 1514.49585 END IONS BEGIN IONS TITLE=CCMSLIB00016341217 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2449) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341217 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341217 SCANS=2812 51.023403 18928.521484 51.605762 20158.501953 53.038918 41476.925781 55.054554 903529.1875 57.070168 258205.953125 62.034557 19258.630859 65.038597 30292.617188 67.054344 1227078.875 69.069939 1265999.375 71.049255 22861.414062 71.085602 105473.023438 77.038765 105433.789062 79.054253 765473.125 79.058487 37428.011719 81.069862 1244452.5 83.085487 857621.1875 83.090332 26346.259766 85.101189 93160.054688 91.054108 359602.625 93.069893 1310883.125 95.049576 28361.638672 95.085457 1073130.0 97.064789 105217.328125 97.101151 406172.40625 103.054199 2612217.5 105.069687 47089.992188 107.049164 711054.0625 107.085449 336481.78125 109.101189 385175.1875 111.081146 38681.996094 111.116905 124076.046875 116.932785 20988.404297 118.065338 81168.0 120.080742 60933552.0 121.083908 91363.5625 121.101112 568974.1875 122.096291 22503.109375 123.116768 134834.5 131.049225 1524783.375 135.11676 429903.65625 139.113083 24572.724609 146.964798 22336.009766 149.059814 621063.125 149.132614 135346.46875 166.086212 30779968.0 247.241287 189401.140625 265.252472 279331.65625 384.325256 617717.0625 412.321899 79502.8125 430.330963 1022817.875 END IONS BEGIN IONS TITLE=CCMSLIB00016341218 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2449) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341218 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341218 SCANS=2813 77.245285 1081.385864 79.054657 1960.060547 81.070091 13053.007812 83.013336 1303.810303 83.085594 8019.279785 90.843552 1138.375244 91.0541 1097.388794 91.730125 1146.854126 91.924644 1230.001343 93.070007 8073.092773 95.085701 16043.490234 96.088951 1331.6875 97.064949 1201.379272 97.101318 5000.285156 99.044235 1533.926514 102.091263 1577.744751 103.053932 8589.077148 103.926712 1464.495239 107.08519 2810.097412 109.101295 7179.446289 113.059647 2814.370117 119.085945 1681.428833 120.080788 523792.0 121.101242 8510.629883 123.116951 11016.75293 131.049393 9937.178711 133.064789 4677.90332 133.100937 1345.74707 135.116913 4646.118164 141.959747 1372.732056 149.059799 14608.798828 149.107178 14888.258789 149.132492 1989.627197 156.556885 1229.739258 159.065201 5888.109863 165.101562 1172.198975 166.086334 355545.59375 191.106918 1210.851196 216.123245 29329.320312 223.719193 1397.602173 227.127258 1945.62207 247.242966 1920.309692 308.293549 2005.491089 337.483673 1287.230347 362.539551 1358.084473 384.327637 5738.594238 411.205017 1387.218384 430.242981 7318.821777 430.329193 24339.404297 430.383942 9740.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016341219 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2449) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341219 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341219 SCANS=2814 55.05476 37214.144531 56.058479 1667.574463 57.034122 2963.570068 57.070396 55644.304688 57.072895 2615.509766 58.073879 2418.274658 58.870476 1366.851562 67.054588 27356.755859 69.033897 2577.666748 69.070236 224257.5 70.073563 17626.914062 71.049644 6728.113281 71.085876 41862.425781 71.089478 2104.444824 73.011093 7737.311523 74.096619 1754.374756 76.784859 1421.898438 79.054672 10700.901367 81.070091 93044.203125 82.073578 6959.80127 83.049492 7728.381348 83.085709 111616.96875 84.088982 13791.199219 85.065018 7746.900391 85.101265 16856.230469 86.112045 1674.007935 90.054916 1913.916748 91.054222 2487.118164 93.070015 31661.824219 95.049217 15382.931641 95.079506 3541.044678 95.085625 98430.054688 96.088989 8645.450195 97.06485 11564.75293 97.091805 2197.973877 97.101311 76141.265625 98.104614 7775.572266 99.044022 1766.065308 99.080475 6659.454102 100.02179 8837.352539 103.038979 1614.686646 103.05442 7532.87793 105.069801 6509.913086 107.0495 3684.675781 107.085564 25498.894531 109.064789 6523.158203 109.10128 65084.15625 110.104477 3722.299316 111.080299 16287.192383 111.10984 2421.671875 111.116943 44048.742188 112.120453 3847.776123 113.059578 3378.246338 113.095848 1787.118164 117.070183 1728.247925 119.085861 12177.254883 119.478844 1901.844604 120.080864 915992.8125 121.065102 5486.683105 121.084251 23512.208984 121.101097 27203.4375 122.103806 1724.18335 123.080444 9963.6875 123.116867 29564.923828 124.120255 3234.331787 125.059601 2013.982788 125.096046 8878.566406 125.132339 10985.005859 127.075462 1900.256592 130.630142 1758.102051 131.049393 19881.060547 131.085388 7076.504883 133.064331 2390.948242 133.100861 17847.019531 135.080307 9097.663086 135.116852 25876.472656 136.121048 2608.146729 137.059738 15827.983398 137.096176 6586.74707 137.132675 16773.224609 138.10025 1800.611572 138.136292 2535.431885 139.039444 1806.151489 139.075485 10589.129883 141.054932 13061.101562 141.090866 2792.657471 143.085922 2084.890381 145.101501 7980.961914 147.081085 5773.835938 147.116898 8862.836914 148.11235 1751.547974 149.059814 32178.111328 149.096252 21152.115234 149.132523 12070.048828 150.067123 3946.713135 150.099396 2190.008789 151.07547 131530.625 151.111145 3574.202393 151.148239 7514.533691 152.078613 15440.886719 153.054993 7373.280273 153.091095 2975.295166 155.143661 1683.890137 159.0802 6615.425781 159.116898 7707.818359 160.04277 10235.891602 161.05957 7988.431641 161.096161 9516.726562 161.132675 7118.283203 163.075226 6818.36084 163.112076 3555.905762 163.149017 6117.704102 164.083298 7188.499512 165.054718 24795.335938 165.091187 60278.230469 165.12767 2012.727417 165.164368 2909.538818 166.086243 677935.125 167.070389 339415.78125 167.089249 12855.682617 168.073898 47514.34375 171.117233 3436.294189 173.096008 6451.138672 173.133041 2942.080566 174.057266 6638.160645 175.075378 10161.759766 175.111588 6484.012207 175.148148 3148.603271 177.091309 17462.957031 177.127304 3424.452393 177.164078 1573.062866 178.094223 6997.390625 179.070145 14940.106445 179.106262 10310.512695 179.178864 2470.645508 180.072617 2271.672119 181.086639 14261.519531 185.132156 3530.888428 187.111694 3904.349854 187.147827 1780.206909 189.091141 26473.529297 189.127151 6889.756836 190.094757 3065.692627 191.069138 3165.702148 191.106903 36465.5 191.178619 2178.499512 192.075867 2373.441406 192.109421 2959.196289 193.086411 32315.832031 193.122604 2108.987793 194.08905 7987.693848 195.101913 1876.62854 199.148788 2579.04834 201.090317 1952.075928 201.12677 2316.895996 203.106186 19584.935547 204.069748 1824.52063 204.109985 3033.175781 205.085892 20278.455078 205.122711 13387.787109 205.158203 1865.543945 206.088974 6127.123047 206.125031 2006.374023 207.101807 29994.806641 207.13858 1976.590942 208.104797 6438.776367 209.11763 1687.188843 213.164902 1937.099243 215.106781 8379.458008 217.124283 11697.639648 217.19516 1795.359253 218.127182 2228.525635 219.100845 7259.334473 220.105988 2553.81958 221.117538 18968.453125 222.120468 6623.759277 229.123352 3374.499756 231.138336 3616.499756 233.118301 12720.972656 233.152756 1669.46875 235.132385 2798.523682 245.151672 2159.97876 247.132217 6772.330566 247.243286 2545.07666 263.162476 3015.071289 265.251709 3713.222168 273.183136 1925.018677 289.247131 1980.415283 303.229828 2280.764648 306.240784 6620.702148 307.244293 2189.56543 310.217896 2691.273438 324.253876 2487.94165 329.321442 1952.211792 333.239868 2730.123047 347.257477 9181.65918 348.258423 2617.905762 362.277008 2385.646729 370.241882 18723.941406 384.32608 6487.64209 398.233856 9926.772461 411.322784 3082.652344 412.245392 2419.435059 412.330658 18978.8125 413.340088 3743.842529 414.345032 2833.032959 429.334229 24413.296875 430.337036 31798.427734 447.347412 24810.849609 448.351135 11023.905273 END IONS BEGIN IONS TITLE=CCMSLIB00016341220 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2449) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341220 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341220 SCANS=2815 81.070053 4785.412109 95.085503 2370.00293 97.101212 1778.445923 103.054115 2174.574463 109.101318 2626.443359 118.002991 1128.035522 120.080704 188639.46875 121.101303 2676.951172 122.219185 1185.26355 123.116982 2535.289062 131.049179 1639.892578 133.064484 4772.672852 135.116577 2078.497803 149.059937 4941.726562 149.13208 1202.202393 159.06488 5075.097168 166.086212 145670.828125 216.123199 20130.121094 217.00148 1158.695557 302.449493 1291.930908 430.244598 6228.564453 430.332611 2767.602539 END IONS BEGIN IONS TITLE=CCMSLIB00016341221 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2449) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341221 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341221 SCANS=2816 74.253342 0.0 74.253952 0.0 74.254562 0.0 79.048759 0.0 79.049423 0.0 79.050095 0.0 79.054092 16408.076172 79.057961 0.0 79.058632 0.0 79.059296 0.0 80.058174 0.0 80.058853 0.0 80.05954 0.0 80.062256 1595.085938 80.065056 0.0 80.065735 0.0 80.066414 0.0 81.063042 0.0 81.063728 0.0 81.064423 0.0 81.069962 53840.433594 81.074013 0.0 81.074707 0.0 81.075394 0.0 81.076088 0.0 82.069115 0.0 82.069817 0.0 82.070526 0.0 82.073341 1372.912842 82.076157 0.0 82.076859 0.0 82.077568 0.0 83.043861 0.0 83.044579 0.0 83.045296 0.0 83.048882 6229.482422 83.053223 0.0 83.05394 0.0 83.054657 0.0 83.079071 0.0 83.079796 0.0 83.080513 0.0 83.085541 31915.625 83.090515 0.0 83.091232 0.0 83.091957 0.0 85.059578 0.0 85.060318 0.0 85.061066 0.0 85.064789 3473.343262 85.068504 0.0 85.069252 0.0 85.069992 0.0 85.095306 0.0 85.096054 0.0 85.096794 0.0 85.101265 5486.493164 85.104858 0.0 85.105606 0.0 85.106346 0.0 87.074669 0.0 87.075439 0.0 87.07621 0.0 87.08007 10792.455078 87.084785 0.0 87.085556 0.0 87.086327 0.0 88.070518 0.0 88.071304 0.0 88.07209 0.0 88.075226 1324.195557 88.078354 0.0 88.079132 0.0 88.079918 0.0 89.054741 0.0 89.055534 0.0 89.056335 0.0 89.059525 2249.7146 89.063492 0.0 89.064285 0.0 89.065086 0.0 90.838821 0.0 90.839645 0.0 90.840462 0.0 90.84375 1813.440186 90.847137 0.0 90.847961 0.0 90.848785 0.0 91.047058 0.0 91.047882 0.0 91.048706 0.0 91.054474 21740.03125 91.059303 0.0 91.060127 0.0 91.060951 0.0 92.010422 0.0 92.011261 0.0 92.0121 0.0 92.01545 1550.5979 92.018799 0.0 92.01963 0.0 92.02047 0.0 92.056488 0.0 92.05732 0.0 92.058159 0.0 92.061516 1721.510864 92.065758 0.0 92.066589 0.0 92.067429 0.0 93.061676 0.0 93.062531 0.0 93.063377 0.0 93.07019 44474.082031 93.075279 0.0 93.076126 0.0 93.076981 0.0 94.067764 0.0 94.068626 0.0 94.069496 0.0 94.07296 1687.031494 94.076439 0.0 94.077301 0.0 94.078163 0.0 95.041939 0.0 95.042824 0.0 95.043701 0.0 95.048973 17188.021484 95.054268 0.0 95.055153 0.0 95.05603 0.0 95.077133 0.0 95.078011 0.0 95.078888 0.0 95.085045 58048.425781 95.091179 0.0 95.092056 0.0 95.092941 0.0 97.057983 0.0 97.058884 0.0 97.059792 0.0 97.064331 3056.891602 97.068871 0.0 97.069778 0.0 97.070686 0.0 97.093369 0.0 97.094276 0.0 97.095184 0.0 97.096092 0.0 97.100632 19012.427734 97.106956 0.0 97.107864 0.0 97.108772 0.0 99.073318 0.0 99.074257 0.0 99.075188 0.0 99.079865 2886.817383 99.084641 0.0 99.085579 0.0 99.08651 0.0 101.015312 0.0 101.016281 0.0 101.017242 0.0 101.023018 14640.181641 101.028717 0.0 101.029686 0.0 101.030647 0.0 103.045547 0.0 103.046539 0.0 103.047531 0.0 103.054474 23702.162109 103.060555 0.0 103.061546 0.0 103.062538 0.0 105.061165 0.0 105.06218 0.0 105.063202 0.0 105.069336 37332.105469 105.076378 0.0 105.0774 0.0 105.078423 0.0 106.07032 0.0 106.071358 0.0 106.072395 0.0 106.077576 2864.998779 106.082748 0.0 106.083786 0.0 106.084824 0.0 107.040596 0.0 107.041649 0.0 107.042702 0.0 107.049004 3576.344971 107.054253 0.0 107.055305 0.0 107.056358 0.0 107.073166 0.0 107.074219 0.0 107.075272 0.0 107.076324 0.0 107.078423 1529.99646 107.085869 45165.578125 107.092049 0.0 107.093102 0.0 107.094154 0.0 109.056061 0.0 109.057137 0.0 109.05822 0.0 109.064705 13759.504883 109.071213 0.0 109.072296 0.0 109.073372 0.0 109.091743 0.0 109.092827 0.0 109.093903 0.0 109.101471 32814.902344 109.107994 0.0 109.109077 0.0 109.110161 0.0 110.065575 0.0 110.066666 0.0 110.067764 0.0 110.072144 1909.72583 110.076523 0.0 110.077621 0.0 110.078712 0.0 110.097343 0.0 110.098434 0.0 110.099533 0.0 110.105011 2124.012939 110.10939 0.0 110.110481 0.0 110.11158 0.0 111.072433 0.0 111.07354 0.0 111.074654 0.0 111.080208 7314.96582 111.085754 0.0 111.086868 0.0 111.087975 0.0 111.109085 0.0 111.110191 0.0 111.111305 0.0 111.116859 2929.797119 111.122559 0.0 111.123672 0.0 111.124779 0.0 112.989098 0.0 112.990234 0.0 112.991371 0.0 112.999344 37228.402344 113.007019 0.0 113.008163 0.0 113.0093 0.0 117.060135 0.0 117.06134 0.0 117.062538 0.0 117.069748 10256.396484 117.076019 0.0 117.077217 0.0 117.078423 0.0 119.022514 0.0 119.023743 0.0 119.024979 0.0 119.0336 37658.308594 119.042221 0.0 119.043449 0.0 119.044685 0.0 119.074257 0.0 119.075493 0.0 119.076721 0.0 119.08535 68161.976562 119.093925 0.0 119.095154 0.0 119.09639 0.0 120.037651 0.0 120.038902 0.0 120.040146 0.0 120.041397 0.0 120.042641 0.0 120.043892 0.0 120.045135 0.0 120.046387 0.0 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353.216919 0.0 353.223206 0.0 353.248413 1792.736938 353.273621 0.0 353.279907 0.0 353.286224 0.0 381.225983 0.0 381.233063 0.0 381.240112 0.0 381.268341 1936.687866 381.2966 0.0 381.30368 0.0 381.31073 0.0 384.27301 0.0 384.280182 0.0 384.287323 0.0 384.323059 5694.846191 384.365936 0.0 384.373077 0.0 384.380249 0.0 401.234222 0.0 401.241821 0.0 401.249451 0.0 401.295197 5836.90918 401.333344 0.0 401.340973 0.0 401.348602 0.0 413.284821 0.0 413.292816 0.0 413.300781 0.0 413.340637 3334.662354 413.380493 0.0 413.388458 0.0 413.396423 0.0 414.290802 0.0 414.298798 0.0 414.306824 0.0 414.346802 2122.530029 414.378815 0.0 414.386841 0.0 414.394836 0.0 429.325348 0.0 429.333771 0.0 429.342224 0.0 429.375977 1964.525024 429.409668 0.0 429.418121 0.0 429.426575 0.0 430.254974 0.0 430.263428 0.0 430.271881 0.0 430.331146 119251.0 430.382019 17843.107422 430.441315 4838.992676 430.486267 0.0 430.494751 0.0 430.503204 0.0 431.25827 0.0 431.266754 0.0 431.275238 0.0 431.283752 0.0 431.334717 43446.816406 431.400116 2602.676025 431.434113 0.0 431.442596 0.0 431.451111 0.0 432.242737 0.0 432.251282 0.0 432.259796 0.0 432.302429 6605.518066 432.353577 1970.331299 432.384613 0.0 432.393158 0.0 432.401672 0.0 447.27359 0.0 447.282562 0.0 447.291534 0.0 447.345367 16045.696289 447.402313 0.0 447.411285 0.0 447.420258 0.0 448.292297 0.0 448.3013 0.0 448.310303 0.0 448.355316 2421.543945 448.391357 0.0 448.40036 0.0 448.409363 0.0 449.302338 0.0 449.311371 0.0 449.320404 0.0 449.356567 1938.368042 449.3927 0.0 449.401733 0.0 449.410767 0.0 464.634491 0.0 464.644012 0.0 464.653503 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341222 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2449) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341222 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341222 SCANS=2817 79.054398 4128.931641 81.069908 15390.209961 83.08551 13833.393555 90.97641 5199.534668 93.069839 8865.265625 95.085434 18586.507812 97.10083 7839.887695 99.47287 2735.205566 103.053909 18624.363281 107.085533 3193.376465 109.101196 8557.878906 111.116714 3941.010498 120.08065 963955.6875 121.100822 10290.320312 123.116631 4746.980469 131.049057 20871.421875 135.116547 8972.042969 143.874512 3126.747314 149.059494 22379.541016 166.086075 791152.0625 245.949875 2994.436035 247.241684 3897.718018 247.420105 2789.107178 248.390472 2765.237305 265.25293 4210.443359 384.324371 12833.824219 430.276672 4306.666504 430.330566 15106.249023 430.385468 4165.094727 END IONS BEGIN IONS TITLE=CCMSLIB00016341223 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.245) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341223 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341223 SCANS=2818 55.054699 18971.085938 55.735134 1575.93396 57.034145 2596.399414 57.070362 22124.638672 60.081139 24274.814453 61.084526 2155.27124 65.038925 2376.172119 65.681396 1560.637207 67.054543 45128.140625 67.057915 2524.96167 69.066734 2323.189209 69.070175 65608.46875 71.085609 13190.400391 71.117973 2304.149658 72.869171 1735.825195 74.096573 2534.075195 77.038635 2512.224854 78.150795 1712.738403 79.054367 21942.873047 81.069992 65995.070312 83.085617 68120.453125 85.028458 228887.0 85.064713 2747.843506 85.101303 9578.851562 86.031761 42561.226562 87.032547 7852.385742 89.059074 1540.100586 90.846283 4221.125977 90.976578 34975.429688 91.054314 8749.756836 93.069809 43790.207031 95.085503 77084.0 96.088799 2935.226807 97.064842 4221.643066 97.101158 47636.921875 98.105141 2328.883789 103.054077 44274.734375 105.070068 2573.73999 107.04911 15392.421875 107.085464 19340.013672 109.101212 40367.300781 111.080254 7522.100098 111.116951 20095.445312 120.08075 4697799.0 121.084183 167733.4375 121.100952 62185.257812 121.109055 3127.45166 123.116959 16336.251953 125.132576 1921.051758 131.049057 99949.960938 132.051804 2977.020508 135.116547 51607.617188 136.11882 2454.902832 137.132309 2930.140381 139.111694 2970.964355 144.102066 7138.642578 145.1064 2392.701904 148.07608 4047.912842 149.059692 111052.601562 149.071747 3790.028564 149.132736 21819.662109 150.063309 2418.917725 151.147446 3974.781006 153.126862 1825.862793 158.964462 25557.658203 163.147644 7243.885742 165.164612 4198.608398 166.086258 3442348.75 167.089706 134461.859375 177.163712 1956.216309 226.951401 20845.416016 232.503494 1969.880737 238.308121 2002.265381 244.651566 2813.239502 247.241562 13009.691406 265.252899 20103.927734 275.273163 7537.756836 370.301117 7571.04834 384.32608 23774.802734 385.328644 2751.681152 429.377258 71172.5 430.33197 27692.697266 430.375458 21298.714844 447.346405 13859.943359 448.352722 1744.252319 END IONS BEGIN IONS TITLE=CCMSLIB00016341224 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.245) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341224 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341224 SCANS=2819 74.254158 0.0 74.254768 0.0 74.255371 0.0 75.021759 0.0 75.022369 0.0 75.022987 0.0 75.026688 35177.269531 75.030228 0.0 75.030846 0.0 75.031464 0.0 75.662384 0.0 75.663002 0.0 75.663628 0.0 75.66613 2547.857178 75.668625 0.0 75.66925 0.0 75.669876 0.0 75.714226 0.0 75.714851 0.0 75.715469 0.0 75.717972 2930.59375 75.720444 0.0 75.721069 0.0 75.721695 0.0 81.065186 0.0 81.06588 0.0 81.066574 0.0 81.070038 6746.617188 81.073486 0.0 81.074181 0.0 81.074867 0.0 83.080666 0.0 83.081383 0.0 83.0821 0.0 83.085693 6500.104492 83.089996 0.0 83.090714 0.0 83.091431 0.0 84.249313 0.0 84.250046 0.0 84.250778 0.0 84.253716 2357.160889 84.25663 0.0 84.257362 0.0 84.258095 0.0 87.039543 0.0 87.040314 0.0 87.041084 0.0 87.044937 3995.312256 87.048004 0.0 87.048775 0.0 87.049545 0.0 89.054962 0.0 89.055756 0.0 89.056557 0.0 89.059746 3661.796143 89.063713 0.0 89.064514 0.0 89.065308 0.0 91.968819 0.0 91.969658 0.0 91.970497 0.0 91.971329 0.0 91.972168 0.0 91.973007 0.0 91.973839 0.0 91.974678 0.0 91.975517 0.0 91.976334 0.0 91.977173 0.0 91.978004 0.0 91.978844 0.0 95.079056 0.0 95.079933 0.0 95.080811 0.0 95.08609 16931.699219 95.090477 0.0 95.091354 0.0 95.092232 0.0 97.09536 0.0 97.096268 0.0 97.097176 0.0 97.101707 7001.398438 97.106247 0.0 97.107155 0.0 97.108063 0.0 97.406471 0.0 97.407387 0.0 97.408295 0.0 97.411942 3152.733154 97.415565 0.0 97.416473 0.0 97.417389 0.0 102.047913 0.0 102.048889 0.0 102.049866 0.0 102.054756 6603.763672 102.059639 0.0 102.060623 0.0 102.0616 0.0 103.047691 0.0 103.048683 0.0 103.049675 0.0 103.054642 6981.723633 103.059578 0.0 103.06057 0.0 103.061562 0.0 106.720016 0.0 106.721062 0.0 106.722107 0.0 106.726295 2685.977051 106.730461 0.0 106.731506 0.0 106.732552 0.0 109.094048 0.0 109.095131 0.0 109.096207 0.0 109.101616 7401.17041 109.106979 0.0 109.108063 0.0 109.109138 0.0 120.066414 0.0 120.067665 0.0 120.068909 0.0 120.08139 521154.90625 120.093788 0.0 120.095032 0.0 120.096283 0.0 131.006943 0.0 131.008362 0.0 131.009781 0.0 131.015472 5180.974609 131.022583 0.0 131.024002 0.0 131.025436 0.0 131.038239 0.0 131.039658 0.0 131.041077 0.0 131.048203 11443.674805 131.055298 0.0 131.056717 0.0 131.058151 0.0 133.076431 0.0 133.077896 0.0 133.079346 0.0 133.085175 3989.753174 133.092438 0.0 133.093903 0.0 133.095352 0.0 135.107422 0.0 135.108917 0.0 135.110413 0.0 135.116364 4336.297363 135.12381 0.0 135.125305 0.0 135.126785 0.0 148.030807 0.0 148.032516 0.0 148.034225 0.0 148.04277 5260.855957 148.051376 0.0 148.053085 0.0 148.054794 0.0 148.93187 0.0 148.933594 0.0 148.935318 0.0 148.942215 3036.02002 148.949066 0.0 148.95079 0.0 148.952515 0.0 149.012878 0.0 149.014603 0.0 149.016327 0.0 149.026688 35584.914062 149.037094 0.0 149.038818 0.0 149.040543 0.0 149.047455 0.0 149.049179 0.0 149.050903 0.0 149.05954 14761.845703 149.070206 0.0 149.07193 0.0 149.073654 0.0 166.028336 0.0 166.030365 0.0 166.032394 0.0 166.052689 388506.5 166.06665 0.0 166.06868 0.0 166.08696 904242.5 166.107361 0.0 166.10939 0.0 166.11142 0.0 166.113449 0.0 188.258789 0.0 188.261246 0.0 188.263687 0.0 188.273499 2979.809326 188.283386 0.0 188.285828 0.0 188.288284 0.0 207.71225 0.0 207.715088 0.0 207.717941 0.0 207.729294 2903.208008 207.740662 0.0 207.7435 0.0 207.746338 0.0 227.177429 0.0 227.180679 0.0 227.183929 0.0 227.200165 11839.563477 227.219727 0.0 227.222977 0.0 227.226227 0.0 247.218338 0.0 247.222031 0.0 247.225723 0.0 247.244156 5201.159668 247.258942 0.0 247.262634 0.0 247.266312 0.0 265.220062 0.0 265.224152 0.0 265.228241 0.0 265.252838 12098.646484 265.273651 0.0 265.27774 0.0 265.28186 0.0 320.252045 0.0 320.257477 0.0 320.262939 0.0 320.295563 36288.894531 320.328003 0.0 320.333435 0.0 320.338867 0.0 324.224243 0.0 324.229767 0.0 324.235321 0.0 324.257477 4664.666992 324.285278 0.0 324.290802 0.0 324.296356 0.0 366.223846 0.0 366.230469 0.0 366.237122 0.0 366.296967 359539.5625 366.35022 4763.334473 366.370117 0.0 366.37677 0.0 366.383423 0.0 384.268219 0.0 384.27536 0.0 384.282501 0.0 384.325378 31188.853516 384.365479 0.0 384.37262 0.0 384.379761 0.0 412.226929 0.0 412.234863 0.0 412.242798 0.0 412.282501 24896.324219 412.333191 0.0 412.341125 0.0 412.34906 0.0 430.232941 0.0 430.241394 0.0 430.249878 0.0 430.258331 0.0 430.292206 70600.257812 430.334534 55371.773438 430.368408 0.0 430.376862 0.0 430.385345 0.0 430.393799 0.0 459.587952 0.0 459.59729 0.0 459.606628 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341225 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.245) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341225 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341225 SCANS=2820 79.054253 2038.161865 81.069763 9648.666016 81.151863 1290.963623 83.085777 8247.950195 90.971237 2553.611572 90.976662 51418.777344 92.578636 1220.89624 93.069786 5347.569336 95.085716 11169.598633 97.101349 5379.352051 103.05397 10991.412109 107.048943 1422.587769 107.085762 1675.948975 109.101379 5229.289062 111.116539 2290.126709 120.080841 597815.0 121.050087 1260.503296 121.065132 1265.401611 121.101265 6732.322754 131.04892 9203.12207 135.116211 2963.026611 149.059494 14424.40332 154.041763 1397.926025 158.951736 2378.845215 158.964188 43792.808594 166.086365 452313.5625 226.951904 43264.933594 247.24202 1858.814941 262.062164 1168.905762 265.251801 2872.064697 271.942535 1355.215332 324.795319 1386.035889 384.324951 5671.206055 430.332123 9424.621094 END IONS BEGIN IONS TITLE=CCMSLIB00016341226 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2451) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341226 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341226 SCANS=2821 55.054844 8425.358398 57.034283 1492.822266 57.070431 20027.226562 57.502319 1099.210571 60.044857 1125.782227 67.054611 14804.959961 69.070274 28972.203125 70.073715 1302.411011 71.049469 1366.161255 71.085938 23900.859375 72.089424 1463.869141 79.054626 5224.308105 81.070152 42125.582031 82.073441 2146.984375 83.085762 24193.455078 85.064865 2187.219482 85.101463 14193.706055 87.044205 8506.498047 89.060036 2500.137451 91.05442 5115.45459 93.069954 20104.123047 95.085663 45155.011719 96.089134 2767.321777 97.064728 2801.026123 97.101517 21498.634766 98.984566 1553.572266 99.080475 5417.542969 103.053802 1433.467651 105.070007 13297.474609 105.075966 1383.781616 106.050133 2510.02832 107.048798 1630.509277 107.085709 26546.242188 109.101311 30643.689453 110.104698 1748.1073 111.080345 2393.19873 111.117043 12215.223633 113.096352 1402.698853 117.069939 1677.790405 119.085739 16222.582031 120.080894 365744.0 121.064964 2075.158936 121.084198 27291.529297 121.10128 23470.964844 122.104538 2077.016602 123.080795 2670.612793 123.116882 14392.189453 125.096062 1338.744873 125.132988 1380.403442 131.049393 6758.850098 131.085785 9699.583008 133.101151 15975.121094 133.842514 1107.517578 135.080551 2116.02832 135.116821 23910.048828 136.120911 1613.523804 137.095856 4645.456055 137.132629 7385.055664 143.085358 2591.169189 145.101212 9771.395508 147.116913 15834.639648 149.05983 7981.095703 149.096588 2039.629639 149.132629 11964.316406 151.111877 1767.504761 151.148117 5543.371582 153.091217 2222.594238 155.071228 1518.220947 157.101044 11976.722656 159.117065 16375.107422 160.120285 1318.12854 161.096039 1738.660156 161.132568 12662.789062 163.112503 1774.938843 163.148361 7884.929199 165.091629 2286.428955 165.128143 1664.084595 166.086487 315683.6875 167.090149 28321.203125 169.102829 1271.800537 171.116852 6967.923828 173.096375 1345.342041 173.133148 8587.243164 174.055023 1645.912598 174.706039 1154.566528 174.98999 1398.152222 175.111954 13376.158203 175.14856 6240.132812 176.114548 1657.831787 177.127731 6872.647461 177.163895 2938.767822 179.106232 2332.063965 181.085876 1827.881958 183.117325 1470.544556 185.132599 8012.464355 186.136734 1709.193848 187.148453 7068.520996 189.127518 4708.646484 189.164108 2416.465088 191.106171 2369.89917 191.17981 1623.464966 193.122589 1852.901367 197.132278 2721.549316 199.14801 8885.693359 200.151352 1296.115234 201.164398 8568.777344 203.143112 2226.616699 203.179169 2180.247803 205.158676 1539.415161 211.148453 5406.162109 213.164795 5439.884277 215.179718 1974.894043 217.159821 1992.964722 217.19606 1690.229736 219.21106 2479.099121 221.228271 1661.816895 225.164825 5003.540527 227.181015 1389.10083 229.159149 1993.955933 229.194672 1549.297607 231.175354 1638.435181 231.211853 1716.888672 237.148071 1385.932983 239.179855 5587.86377 243.174362 2483.719238 245.15033 1898.240479 247.241562 4590.605957 248.462738 1212.378418 253.194748 12575.261719 257.189301 2115.74292 267.211243 2578.253174 268.215637 1485.623779 271.204559 6731.478027 273.18335 1554.653809 281.226105 1823.191284 282.228577 1796.467529 285.220673 5590.397949 295.241455 5913.512695 299.23703 2748.326904 303.229095 2131.60498 311.296265 2304.174072 313.251617 2473.255371 317.245178 4520.696289 327.267944 2219.151367 327.30426 2373.405518 329.319733 1820.920532 393.352203 21688.03125 394.353516 7096.299805 411.31485 1401.943481 411.363708 32434.619141 412.37085 12574.0 413.335175 2732.324463 413.382721 2078.174316 429.275085 2497.740967 429.376556 31105.441406 430.281616 1926.821411 430.325592 1986.220459 430.378967 15010.541992 431.311249 18077.761719 431.364288 2197.340576 441.044464 1551.617065 447.346008 6567.439453 END IONS BEGIN IONS TITLE=CCMSLIB00016341227 PEPMASS=430.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2451) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341227 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341227 SCANS=2822 79.054291 1738.522949 81.070023 8740.633789 83.085716 2297.427002 84.080963 1585.042114 93.069984 1510.490356 95.085571 8350.822266 97.101326 2794.334961 102.091393 1435.513916 103.054337 4692.378906 105.069748 1283.935791 107.086105 1274.658447 109.101456 5483.17334 111.116982 1838.991577 113.058861 1127.338989 113.585327 1319.517578 115.038872 2698.006836 119.085312 1284.246582 120.080864 238871.546875 121.101051 3007.064453 123.116737 8627.641602 131.04924 5132.467773 133.064453 5228.387695 135.11676 5458.59082 149.059799 5921.567871 159.065277 7813.433594 166.086441 190550.921875 195.643402 1362.792603 197.02475 1333.205078 216.12352 27839.664062 227.127487 1485.281616 265.253815 2694.356934 321.318176 1592.809204 331.336914 1326.621948 349.348694 1521.71521 377.340729 2285.435791 384.325256 2128.400146 395.298096 1174.359253 430.245117 13520.789062 430.33136 9920.458008 447.352386 1314.954224 452.256897 1346.726196 END IONS BEGIN IONS TITLE=CCMSLIB00016341228 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2452) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341228 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341228 SCANS=2823 55.054764 137840.515625 57.070347 120964.1875 57.261749 8196.450195 58.461941 9201.287109 67.054581 227555.671875 69.070206 372659.40625 70.872002 9824.81543 71.049377 16433.375 71.085915 61941.070312 71.118454 14648.74707 74.539955 10074.741211 77.038467 27563.894531 79.054497 107551.90625 81.065628 20335.818359 81.07003 359873.03125 83.085724 306174.0625 85.065132 18714.587891 85.101242 25948.472656 85.948746 10099.387695 90.846756 27283.248047 91.054344 47375.328125 93.069931 206336.28125 95.085548 418746.90625 97.06485 17773.933594 97.101265 231667.890625 99.080338 15700.05957 103.054192 225807.546875 105.069603 15318.452148 107.049004 81103.3125 107.085419 111838.835938 109.101227 205669.0625 111.08075 17207.164062 111.117142 95848.875 118.06469 13919.897461 120.080833 24211278.0 121.07592 23634.011719 121.084244 706082.25 121.101082 281208.4375 123.116745 57730.117188 127.111374 12289.913086 131.049149 484536.53125 132.052505 17472.896484 135.116837 253301.375 137.132599 21367.464844 148.075592 22385.482422 149.05983 591694.625 149.13266 119541.257812 151.147873 15603.097656 163.148361 13925.220703 165.164688 15465.286133 166.086395 18942156.0 167.089935 659087.0 167.101074 10915.387695 167.104401 13288.636719 244.652344 25306.523438 247.242401 81329.546875 265.252136 137072.015625 275.272339 15335.980469 352.366821 13689.25293 384.325989 226440.640625 385.329773 12995.318359 430.331299 156724.484375 431.332306 14488.722656 447.350098 16874.404297 END IONS BEGIN IONS TITLE=CCMSLIB00016341229 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2452) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341229 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341229 SCANS=2824 52.078125 732.77594 53.660194 938.776062 55.054745 16183.983398 56.058086 1305.577271 57.033958 1216.62854 57.070385 24108.474609 58.073586 1455.36792 60.24292 693.157959 67.054588 13415.739258 68.057922 885.648865 69.070229 66773.765625 70.07357 13937.435547 71.049568 1549.600464 71.085854 20285.875 72.081078 10527.272461 79.054405 6596.910645 81.070091 31439.925781 82.073402 4821.767578 83.085709 40134.851562 84.089066 7151.17334 85.02858 16054.914062 85.064774 1439.443359 85.101357 7456.978027 86.03183 1879.540405 86.096542 1024.067017 90.268669 861.947571 90.844528 1198.707642 91.054192 2205.4021 91.249863 905.365356 93.070038 11952.845703 94.07309 1096.869141 95.082779 1609.459351 95.08564 36758.09375 96.08902 4969.584961 97.06498 3878.79126 97.101341 23906.304688 98.104614 6948.808105 99.044121 1458.075317 103.054398 4059.874756 104.061798 1038.907349 105.070053 1305.36853 107.049194 4200.078125 107.085793 7880.168457 108.047386 873.489441 109.065033 935.403931 109.101448 20635.263672 110.104858 2168.352783 110.835464 985.50415 111.117172 12249.475586 112.120491 2061.845459 113.0961 1271.28418 118.086586 6469.464355 119.086006 4801.575195 120.081146 708896.1875 121.065155 1268.984741 121.077675 4118.958984 121.084435 67755.601562 121.101501 13910.480469 123.080627 1097.297852 123.116997 8160.388184 124.120499 1466.192993 125.060051 1058.438843 125.132927 2193.843018 127.075928 3468.039795 129.049286 918.703857 131.049591 12281.831055 131.086258 1808.578491 131.274933 968.341248 133.101532 3808.62793 135.080917 4900.806152 135.11731 14760.453125 136.120712 1162.637329 137.06012 1708.268311 137.096725 5821.415527 137.133026 4717.102051 139.111725 1264.168457 139.45755 917.278076 145.102127 946.000244 147.081055 1158.39624 147.117279 1351.347168 149.023605 1480.416992 149.060043 15464.03418 149.096436 21282.746094 149.132889 5350.780273 150.063599 992.518372 150.09967 6980.55957 150.136398 1191.741211 151.075668 16526.439453 151.148514 2127.267578 152.079193 1704.298828 152.472107 1004.129395 159.117126 3663.668457 160.120255 1143.320435 161.096588 1492.77417 161.13266 1922.952148 163.111908 4553.536133 164.08371 11384.804688 164.11557 4353.886719 165.054977 5192.856445 165.091324 147695.859375 166.086624 533111.0625 166.094543 74300.648438 167.070526 60914.742188 167.08223 1480.807617 167.089966 48438.960938 167.097198 19018.191406 168.073807 9855.833984 168.092712 972.975342 168.099487 1808.888794 173.132935 1330.32666 174.055527 1506.095703 175.075684 982.477661 175.112015 3489.135986 175.148071 1313.936035 176.115143 1234.841187 177.091461 8884.327148 177.127625 1163.222534 178.095093 3934.563477 179.070618 7232.609375 179.107285 2188.617432 180.110123 2006.80127 181.086395 4590.500977 187.112289 1587.467163 187.148895 989.892212 189.091797 4583.404785 189.128036 8685.671875 191.071701 852.60144 191.082321 2058.225342 191.10762 5798.704102 192.110641 4687.365723 193.086838 7229.065918 194.090149 1078.792847 202.131622 1396.839966 203.107574 4822.035156 203.14325 1542.173584 204.110809 5247.23877 204.146957 1479.230347 205.085953 1361.381714 205.122696 11625.357422 206.126236 8971.178711 206.18634 1016.711304 207.101959 8057.896973 207.129684 1965.941895 208.105637 1534.384888 214.883911 937.593018 217.122452 1483.547241 218.126099 2207.500244 219.138031 1758.632568 220.141785 1380.162598 221.117661 4509.620605 231.137955 1208.692627 232.141541 970.994263 244.644989 1067.357666 244.656372 1254.236694 247.242355 1251.71814 259.169678 1140.929321 265.252075 2415.680908 267.884644 919.87439 285.244385 1687.831299 289.25293 1181.530029 293.895721 991.922241 347.287292 1241.683105 384.326904 4797.950684 385.330963 1268.805664 412.332947 1597.181274 412.360443 928.588074 413.342163 1901.261719 429.367096 8972.699219 430.334961 5056.611816 430.37912 10312.435547 431.352203 7593.219727 431.382568 2435.14917 432.354095 1584.138672 434.655518 925.291016 447.348267 5111.456543 END IONS BEGIN IONS TITLE=CCMSLIB00016341230 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2453) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341230 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341230 SCANS=2825 77.038696 4505.050781 79.054276 9688.033203 81.069855 35487.199219 82.751732 3568.20752 83.085541 18947.285156 85.738144 6654.802246 90.976532 6170.928711 91.054031 8064.315918 93.069794 23870.791016 95.049286 7319.515137 95.085365 41633.414062 96.438133 3568.969971 97.064644 3685.072021 97.100876 19817.466797 97.757256 3160.174316 102.43544 4773.633789 103.054024 52310.386719 107.085342 11189.579102 109.101196 20624.267578 111.116737 10127.990234 120.080612 3605339.0 121.064606 92998.65625 121.101158 19327.675781 122.096619 4162.827148 123.116524 9648.06543 131.048874 52335.371094 135.079712 3773.852539 135.116577 13758.194336 137.132629 7842.283691 148.075821 6356.035156 149.132629 8744.006836 158.962967 4726.191895 163.07518 146384.078125 163.147644 5793.883789 166.086182 5810.604492 180.101639 2613827.0 191.094116 3697.154053 226.950714 3356.342041 246.276794 3262.871094 251.236588 10689.473633 257.900238 3771.927979 299.61087 8054.813965 311.294678 4700.752441 334.621765 4218.035156 370.309784 92748.265625 389.210052 4310.592285 396.413818 6560.666992 398.305145 16140.074219 430.329437 111016.195312 END IONS BEGIN IONS TITLE=CCMSLIB00016341231 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2453) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341231 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341231 SCANS=2826 57.285301 974.128113 62.248764 1067.281616 62.670589 984.6698 63.399021 883.555298 67.933144 1149.900024 68.443336 1010.020325 69.501648 1006.539124 72.135223 1242.243164 85.657631 1169.373291 120.080727 12493.555664 121.084511 1229.052124 137.086273 1213.139282 166.08606 10688.59375 224.865341 1312.749878 233.540985 1597.146851 427.974335 1303.816528 END IONS BEGIN IONS TITLE=CCMSLIB00016341232 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2454) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341232 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341232 SCANS=2827 70.065651 3007.633301 71.086006 5407.049316 71.120003 1828.091064 72.081245 20397.878906 74.024139 14814.626953 75.026703 8021.07959 77.039108 2076.384766 79.05452 13195.873047 80.050179 1735.689697 81.070236 30786.064453 81.121948 1834.366577 83.085815 22937.234375 84.044586 4598.791992 84.081543 1740.201294 85.029694 1867.002441 85.101387 2300.182617 86.096756 52928.457031 91.054573 8518.350586 93.070114 21238.214844 94.065285 2385.461182 95.049423 3476.328125 95.085732 34183.21875 96.044418 2272.311768 97.101334 12909.231445 98.060341 1841.141846 98.975578 2346.404053 102.037315 1657.428955 102.055367 9029.123047 103.054405 43023.839844 105.070282 5995.128906 107.0495 10393.570312 107.085754 10136.046875 109.064728 2289.098633 109.101456 15291.428711 110.087502 1810.179688 110.096703 4941.20166 110.104195 1786.870239 111.11692 5153.374023 114.127426 2472.94165 118.049889 2909.859863 119.085747 3964.679199 120.081062 1367337.875 121.06517 2102.454346 121.10125 19479.855469 122.060707 2789.197754 122.150436 1707.549316 123.117081 6702.995117 127.050568 5884.510742 128.107147 14765.686523 129.110565 5752.666016 130.050232 4157.037109 131.049469 32188.136719 132.044479 3843.82666 132.102325 14015.963867 134.060394 5573.929688 135.116943 13229.176758 147.119064 2576.797119 147.334702 1613.379395 148.060623 10575.180664 148.075699 2273.624268 149.02684 4725.69043 149.06012 24118.197266 149.133102 2936.043945 151.075638 10964.444336 151.148895 2369.470459 155.869843 1674.867798 159.116623 2537.038574 161.13327 2260.335205 163.148514 2462.088867 165.092133 9249.032227 165.165131 1880.160645 166.057114 19854.603516 166.086639 770001.9375 174.113312 16104.740234 175.115997 10445.463867 176.1185 3977.526123 178.050308 8800.582031 187.122879 1858.693848 191.106262 3008.569824 244.65329 4139.190918 247.241501 3523.137207 265.253693 5492.150391 311.294464 2455.141846 313.2742 3622.14209 320.295044 3067.759033 341.272369 2031.129517 366.300934 19379.548828 384.287598 2040.165039 384.327209 15897.775391 385.328735 2428.792969 412.287994 5498.454102 429.381073 6997.945312 430.333405 18220.359375 430.384827 24138.566406 430.800507 2562.81665 END IONS BEGIN IONS TITLE=CCMSLIB00016341233 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2454) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341233 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341233 SCANS=2828 52.570602 1099.312134 57.07056 1314.726318 58.883911 1003.007141 60.33746 1218.670776 67.055107 1234.947388 69.070747 1367.9198 78.63533 1301.380981 83.086235 2291.447998 95.086067 2996.860352 97.101585 1542.81897 103.055084 1783.855957 109.101685 3151.841797 113.114624 1400.594482 120.081062 142589.578125 121.10173 2933.776855 131.0495 3139.411865 148.653641 1349.894287 149.059998 4215.860352 159.124908 1384.119995 166.08638 99033.65625 178.550476 1496.685913 197.619614 1405.047729 219.480621 1407.993896 233.014603 1192.407349 384.326019 1574.735962 415.874786 1522.76709 END IONS BEGIN IONS TITLE=CCMSLIB00016341234 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2455) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341234 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341234 SCANS=2829 79.054207 2241.87207 81.070015 7770.716797 83.085655 2825.563721 90.976875 1992.276367 93.069649 4649.265625 95.085175 8896.495117 97.100906 4221.064941 99.767212 1692.330933 103.054054 5963.958984 107.049095 2388.132324 109.101097 3332.49585 119.281265 1606.685425 120.080627 297726.34375 121.100891 3438.589844 121.782608 1623.02417 131.048843 7972.941406 135.079742 1518.911255 135.116501 2843.457031 149.059692 5611.702637 166.08606 153543.640625 167.069809 3853.741699 170.987076 1699.084717 274.898804 1683.627197 384.326385 4203.808594 430.302795 5059.612793 END IONS BEGIN IONS TITLE=CCMSLIB00016341235 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2455) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341235 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341235 SCANS=2830 55.05471 2379.935547 62.785316 979.299194 64.431648 1027.80957 67.054604 2900.066406 69.070129 2732.237793 78.01059 1146.217651 79.05439 1389.445679 81.070107 8073.61377 83.085739 5878.582031 95.085884 9480.137695 97.101074 2136.822021 103.054413 2226.108154 103.062111 1111.568848 107.08522 2278.919678 109.100998 2526.407227 112.260849 1131.003052 112.999985 11962.703125 120.080879 333130.375 121.084541 11072.665039 121.101318 5090.232422 123.917633 1268.517456 131.04895 2661.484375 135.117081 2502.767334 138.203384 1205.272705 149.059647 7394.611816 166.086456 231170.921875 167.09021 11417.138672 169.02597 21274.939453 271.263519 1330.107178 430.332153 2796.644287 431.253387 7387.068359 END IONS BEGIN IONS TITLE=CCMSLIB00016341236 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2456) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341236 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341236 SCANS=2831 71.049438 6950.191895 71.086029 23386.046875 71.118195 12240.155273 72.996613 6188.692871 77.038948 14431.105469 79.054436 65478.488281 81.070099 138017.375 82.509758 6344.347656 83.085709 100112.15625 85.065193 9116.101562 85.101433 9432.525391 90.847038 22950.679688 91.054176 35121.136719 93.069916 128741.070312 93.759918 5687.790039 95.049171 18460.40625 95.085587 163232.421875 96.0895 9089.351562 97.064911 8741.160156 97.101265 63969.679688 103.054268 241075.953125 105.070259 12289.676758 107.049103 53626.996094 107.085648 60123.707031 109.101326 92779.765625 111.117088 19188.322266 118.065346 9831.31543 120.080872 8512273.0 121.084267 24166.111328 121.101135 107363.84375 123.116943 28319.5625 131.049255 192151.96875 131.085144 7901.060059 135.11676 85360.140625 137.133224 11497.782227 148.075775 8278.313477 149.059845 134490.515625 149.095886 47660.382812 149.132996 55242.292969 150.099747 20596.091797 151.075516 12547.987305 161.131973 11487.357422 163.147949 26392.677734 165.0914 33064.996094 165.163971 13979.201172 166.086411 4453064.0 167.070908 10048.169922 177.162659 9924.985352 191.178284 7616.07666 203.180359 8027.772949 217.19429 6467.614258 244.649872 7853.587891 247.242966 31572.355469 265.25293 28965.394531 277.195984 7456.334961 318.171051 7361.587402 372.370728 9244.645508 384.326233 61885.417969 388.393616 39388.335938 389.398041 57285.605469 430.282104 93416.84375 430.333923 72171.820312 430.404846 95582.648438 END IONS BEGIN IONS TITLE=CCMSLIB00016341237 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2456) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341237 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341237 SCANS=2832 55.054703 8131.439453 57.034084 994.663818 57.070389 10573.833984 58.073772 1140.056274 59.501442 791.428528 59.669197 686.524414 60.075661 658.456543 60.081257 6249.26123 61.161926 813.560059 61.655243 677.04187 61.747841 689.662537 66.444054 779.453674 67.054619 10998.533203 69.070244 34331.058594 70.073586 7483.041992 71.049492 1711.42395 71.085869 5828.516113 72.081139 4476.428711 72.089249 1396.706665 77.514641 838.008423 79.054443 4758.477051 81.070084 21624.349609 81.340668 757.475708 81.944138 761.483887 82.07341 2119.246826 83.085709 23616.013672 84.089043 1873.782104 85.028564 44886.183594 85.064957 3615.655762 85.10141 5856.272461 86.031883 12886.930664 87.044182 1104.933472 89.059883 1435.36792 90.656082 941.574768 90.844292 4234.447754 90.846947 1121.01123 91.054306 3292.920654 93.069992 10237.630859 95.085648 22862.994141 96.088959 2041.579224 97.065186 788.698486 97.101364 11743.461914 98.104797 1341.786377 99.080566 863.593201 103.054329 4708.423828 103.891197 1020.679932 105.070053 1512.133545 107.049149 2015.344971 107.085762 5392.867676 107.225616 810.357727 109.101395 11220.694336 110.104813 2165.551758 111.080666 1460.095459 111.117134 7411.380371 114.136658 852.30719 118.08654 4900.581543 119.071281 876.362915 119.085999 4167.913574 120.046707 1312.001709 120.081177 824990.9375 120.117889 1264.592773 121.07811 1771.230713 121.084488 63895.535156 121.101387 10480.30957 122.087692 1125.98938 122.104851 999.860901 123.117043 1966.89563 125.096321 984.59491 125.132645 1096.312012 131.049698 14855.621094 133.101501 1527.322998 135.080658 1940.800659 135.117294 10674.453125 137.132996 1417.335815 139.112289 960.485901 140.029373 785.471863 145.101227 1353.206665 148.076263 1283.852539 149.060089 18845.070312 149.096466 11804.922852 149.132706 5687.175781 150.063324 1177.030518 150.099686 2177.717041 151.075668 5736.81543 151.148773 973.995178 153.127457 1085.101685 159.102341 1276.586914 159.117218 1368.110107 161.05986 1100.598145 163.112061 1206.249268 163.148315 1682.983521 164.083618 5625.074707 164.115463 1376.393188 165.055359 976.559937 165.09137 57208.089844 166.086624 722565.875 167.070618 15554.535156 167.08403 2883.727051 167.089874 77550.09375 167.097183 10153.904297 168.074005 4532.419434 168.092026 1212.358154 177.091537 938.79657 181.086075 1440.960938 184.074188 1404.997192 187.112778 1447.004028 189.090225 1130.126343 189.128235 4842.150879 190.087265 1164.061157 191.082031 1272.963013 191.10759 1403.511597 192.110291 1176.553589 204.111252 1669.359863 205.122803 3533.182129 206.125641 1334.359863 207.102585 1660.34436 219.138672 1357.219238 244.645142 1374.181274 247.243469 1203.24292 265.253235 4647.946289 301.693665 1017.418091 384.326904 6632.20752 385.329041 2118.715332 413.273285 1399.95752 429.377991 17635.259766 430.332336 5484.001465 430.379608 11350.400391 431.38266 1349.185913 447.348572 4011.781494 END IONS BEGIN IONS TITLE=CCMSLIB00016341238 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2457) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341238 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341238 SCANS=2833 70.065208 4951.73584 71.085808 16555.113281 71.117912 5535.852051 74.096764 6184.726562 77.038948 16576.460938 79.05439 96392.476562 80.049461 6239.770996 81.070053 214425.546875 83.085663 127148.234375 84.375061 4272.675293 85.064705 6392.539062 85.101295 11101.694336 86.096527 6468.664551 90.846268 10272.168945 91.054169 58033.429688 91.197273 4966.90625 93.069939 165052.84375 95.049133 23955.347656 95.085533 202186.53125 96.044411 20766.755859 97.064674 18997.466797 97.101135 79166.6875 98.060081 12785.28418 99.080154 6593.181641 103.054207 292616.1875 105.069901 29625.197266 107.049126 67771.578125 107.085617 69685.984375 108.044235 18941.966797 108.080605 7654.812012 109.101273 98974.09375 110.060204 30964.505859 111.08033 14730.483398 111.116859 20179.308594 117.069649 6830.755859 118.064941 7401.351074 119.085289 15912.633789 120.080818 9701975.0 121.065109 5105.035156 121.084427 10280.068359 121.101166 132870.484375 122.060371 34781.445312 122.096542 9558.976562 123.117027 29341.636719 124.075653 18276.517578 131.049179 247121.578125 131.085648 17002.488281 133.101028 13368.318359 134.060211 15006.836914 135.116669 93089.007812 136.075211 24674.021484 136.111725 6817.967285 137.132538 15942.964844 138.09111 14982.30957 139.111328 8295.314453 145.101334 13386.445312 147.117004 12518.668945 148.076385 21933.289062 149.059708 173285.90625 149.13298 37678.914062 150.09166 19206.568359 151.148132 12627.612305 152.10762 12594.708984 153.127106 4963.592285 159.117828 7150.571289 161.132568 7982.941895 162.091522 6665.331055 163.147934 13860.688477 164.107178 17891.298828 165.092026 7852.484375 165.164047 9431.583008 166.086349 4815836.0 167.071548 9408.379883 167.089218 6632.576172 173.133255 7045.173828 176.107834 9656.37793 178.123505 11030.404297 180.139236 11443.919922 191.176529 5637.400879 206.154221 6955.052734 232.171799 5543.147461 234.185791 6659.311035 244.171188 5123.293945 247.242752 29669.509766 260.200684 5819.300781 265.167542 5524.717285 265.253326 33612.347656 271.241058 4952.744629 300.269135 10611.177734 316.265808 5549.9375 328.264404 34127.089844 342.278839 7620.27832 356.333679 22380.380859 356.379639 4659.325195 372.369873 6040.111816 384.326324 393978.03125 388.395477 6357.702148 389.398071 10807.240234 402.339508 7239.199219 412.325867 7740.448242 430.333344 258697.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016341239 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2457) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341239 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341239 SCANS=2834 67.056458 138.0 91.053192 108.0 93.071152 109.0 95.085075 313.0 97.100929 81.0 103.054329 678.0 104.059044 86.0 107.048935 271.0 109.100845 117.0 120.080391 12124.0 121.083382 1097.0 131.048416 472.0 135.11615 197.0 149.057983 487.0 149.130692 110.0 150.063354 116.0 158.964157 96.0 166.085831 4864.0 167.090668 583.0 265.252258 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341240 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2457) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341240 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341240 SCANS=2835 70.706039 1471.470825 71.085922 3372.562744 73.491615 1473.054565 79.054489 12880.486328 80.938934 1502.638916 81.070107 23221.494141 83.085655 15100.746094 84.687187 1404.458008 85.064766 1601.813354 85.101921 2088.192383 86.040703 1666.559204 90.846779 3054.939697 90.976608 13482.803711 91.054321 6323.312988 91.432404 1494.530396 93.070091 21263.785156 95.049355 3027.05542 95.085617 19269.142578 97.06488 3613.799316 97.101219 10709.919922 97.169838 1726.324219 103.054314 45146.066406 107.049225 10615.483398 107.085609 7645.778809 109.101456 10172.875 111.116768 2349.041504 120.080902 1376318.375 121.084244 2058.345947 121.101196 17105.671875 123.117523 2449.635986 131.049271 32636.134766 135.116943 10032.616211 137.85733 1607.50708 149.059982 22265.910156 149.132904 5103.32666 155.87204 1939.293823 158.95282 1933.43042 158.964035 8822.727539 166.086441 631468.0625 167.070251 2434.993652 226.951538 9947.428711 244.652206 3669.889893 247.242661 2969.880615 265.252716 3572.2229 311.29361 2324.538818 384.325653 18601.503906 430.331909 19085.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016341241 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2457) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341241 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341241 SCANS=2836 74.253342 0.0 74.253952 0.0 74.254555 0.0 77.034782 0.0 77.035423 0.0 77.036064 0.0 77.038635 1912.738647 77.04129 0.0 77.041931 0.0 77.042572 0.0 79.048859 0.0 79.049522 0.0 79.050186 0.0 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0.0 185.063446 0.0 185.065826 0.0 185.068222 0.0 185.080154 6468.15918 185.092102 0.0 185.094498 0.0 185.096878 0.0 185.118378 0.0 185.120773 0.0 185.123154 0.0 185.132721 2254.022705 185.142273 0.0 185.144653 0.0 185.147049 0.0 187.09549 0.0 187.097916 0.0 187.100357 0.0 187.112488 2303.710938 187.122208 0.0 187.124634 0.0 187.12706 0.0 187.131912 0.0 187.134338 0.0 187.136765 0.0 187.146484 3426.839111 187.158615 0.0 187.161041 0.0 187.163483 0.0 189.07486 0.0 189.077332 0.0 189.079788 0.0 189.089661 2038.945435 189.10199 0.0 189.104462 0.0 189.106918 0.0 189.10939 0.0 189.111862 0.0 189.114319 0.0 189.126663 2865.815674 189.138992 0.0 189.141449 0.0 189.143921 0.0 191.088303 0.0 191.090805 0.0 191.093323 0.0 191.10585 6613.282715 191.12088 0.0 191.123383 0.0 191.1259 0.0 191.16098 0.0 191.163498 0.0 191.166 0.0 191.178543 6897.273926 191.191116 0.0 191.193634 0.0 191.196136 0.0 193.067963 0.0 193.070511 0.0 193.073044 0.0 193.08577 5456.633301 193.098694 0.0 193.101242 0.0 193.103775 0.0 195.042511 0.0 195.04509 0.0 195.047668 0.0 195.065765 17589.193359 195.08107 0.0 195.083664 0.0 195.086243 0.0 195.099167 0.0 195.101746 0.0 195.10434 0.0 195.117264 2201.62915 195.127594 0.0 195.130188 0.0 195.132767 0.0 196.05127 0.0 196.053879 0.0 196.056488 0.0 196.066895 1682.881104 196.077316 0.0 196.079926 0.0 196.08252 0.0 197.06546 0.0 197.068085 0.0 197.070709 0.0 197.081207 1911.584961 197.091705 0.0 197.09433 0.0 197.096954 0.0 197.115326 0.0 197.117966 0.0 197.12059 0.0 197.131088 2264.559326 197.144211 0.0 197.146835 0.0 197.14946 0.0 199.080292 0.0 199.082962 0.0 199.085617 0.0 199.096283 1806.979126 199.106934 0.0 199.109604 0.0 199.112259 0.0 201.109955 0.0 201.112656 0.0 201.115356 0.0 201.126175 2376.491455 201.140488 0.0 201.143188 0.0 201.145905 0.0 205.099808 0.0 205.102585 0.0 205.105377 0.0 205.122101 10385.305664 205.135406 0.0 205.138184 0.0 205.140976 0.0 207.080414 0.0 207.083237 0.0 207.086075 0.0 207.100204 6198.490234 207.117157 0.0 207.119995 0.0 207.122818 0.0 209.170822 0.0 209.173691 0.0 209.176559 0.0 209.188034 2079.176025 209.202377 0.0 209.205246 0.0 209.208115 0.0 211.12999 0.0 211.132889 0.0 211.135803 0.0 211.147446 1978.24646 211.162155 0.0 211.16507 0.0 211.167984 0.0 217.139267 0.0 217.142303 0.0 217.14534 0.0 217.160522 2046.794189 217.172653 0.0 217.17569 0.0 217.178726 0.0 219.1194 0.0 219.122467 0.0 219.125549 0.0 219.137863 2694.075439 219.153244 0.0 219.156311 0.0 219.159393 0.0 221.098663 0.0 221.101776 0.0 221.104904 0.0 221.117371 1809.907593 221.129837 0.0 221.132965 0.0 221.136078 0.0 225.164139 0.0 225.167343 0.0 225.170547 0.0 225.183365 1744.793457 225.196198 0.0 225.199402 0.0 225.202606 0.0 227.07019 0.0 227.073441 0.0 227.076691 0.0 227.089676 2221.891846 227.102585 0.0 227.105835 0.0 227.109085 0.0 231.112122 0.0 231.115463 0.0 231.11879 0.0 231.138794 5571.079102 231.155441 0.0 231.158783 0.0 231.162109 0.0 241.120483 0.0 241.124039 0.0 241.127594 0.0 241.1418 1947.103516 241.159561 0.0 241.163116 0.0 241.166672 0.0 241.191528 0.0 241.195084 0.0 241.198639 0.0 241.2164 5700.995605 241.2341 0.0 241.237656 0.0 241.241211 0.0 244.624359 0.0 244.627975 0.0 244.631607 0.0 244.653397 5041.115234 244.667908 0.0 244.671539 0.0 244.675171 0.0 245.024048 0.0 245.027679 0.0 245.031326 0.0 245.045883 3123.32959 245.064072 0.0 245.067703 0.0 245.07135 0.0 245.198761 0.0 245.202408 0.0 245.206055 0.0 245.224258 4999.438965 245.242477 0.0 245.246109 0.0 245.249756 0.0 247.214157 0.0 247.21785 0.0 247.221527 0.0 247.239975 6186.72168 247.262085 0.0 247.265778 0.0 247.26947 0.0 251.082291 0.0 251.08606 0.0 251.089844 0.0 251.108704 1770.637207 251.123718 0.0 251.127487 0.0 251.131271 0.0 263.206879 0.0 263.210938 0.0 263.214966 0.0 263.235229 9272.983398 263.259003 0.0 263.263031 0.0 263.26709 0.0 265.218689 0.0 265.222809 0.0 265.226898 0.0 265.251465 11472.538086 265.276611 0.0 265.280701 0.0 265.28479 0.0 266.201141 0.0 266.205261 0.0 266.209381 0.0 266.225861 1703.5896 266.2547 3249.647949 266.275299 0.0 266.279419 0.0 266.283539 0.0 269.108521 0.0 269.112732 0.0 269.116913 0.0 269.137848 6447.893066 269.158569 0.0 269.16275 0.0 269.166931 0.0 301.18454 0.0 301.189484 0.0 301.194458 0.0 301.214294 1736.395874 301.234558 0.0 301.239502 0.0 301.244476 0.0 318.18396 0.0 318.189362 0.0 318.194733 0.0 318.216278 1705.580078 318.241089 0.0 318.24646 0.0 318.251862 0.0 384.269135 0.0 384.276276 0.0 384.283417 0.0 384.326294 17599.9375 384.366425 0.0 384.373566 0.0 384.380737 0.0 385.275818 0.0 385.28299 0.0 385.290161 0.0 385.326019 3267.804199 385.361908 0.0 385.36908 0.0 385.376282 0.0 412.275116 0.0 412.283051 0.0 412.290985 0.0 412.322754 2947.708984 412.362457 0.0 412.370422 0.0 412.378357 0.0 413.28537 0.0 413.293335 0.0 413.3013 0.0 413.341156 3403.859131 413.381012 0.0 413.388977 0.0 413.396973 0.0 415.204681 0.0 415.212708 0.0 415.220734 0.0 415.252838 1929.716064 415.284973 0.0 415.292999 0.0 415.301025 0.0 429.317474 0.0 429.325897 0.0 429.334351 0.0 429.368103 5503.634766 429.410278 0.0 429.418732 0.0 429.427185 0.0 430.264038 0.0 430.272491 0.0 430.280975 0.0 430.331757 17073.308594 430.382568 40691.160156 430.441864 6306.103027 430.478363 0.0 430.486816 0.0 430.4953 0.0 431.233368 0.0 431.241852 0.0 431.250366 0.0 431.25885 0.0 431.301331 28887.755859 431.366669 0.0 431.375183 0.0 431.383667 0.0 432.251831 0.0 432.260345 0.0 432.26889 0.0 432.311523 6878.505371 432.357819 0.0 432.366333 0.0 432.374878 0.0 447.271942 0.0 447.280914 0.0 447.289886 0.0 447.343719 20228.845703 447.393921 0.0 447.402893 0.0 447.411865 0.0 448.283875 0.0 448.292877 0.0 448.30188 0.0 448.346893 2778.486572 448.391937 0.0 448.40094 0.0 448.409943 0.0 464.635101 0.0 464.644592 0.0 464.654114 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341242 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2458) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341242 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341242 SCANS=2837 70.065643 7122.322754 71.085884 3571.78833 72.08123 3655.635254 73.011101 1920.332642 74.024139 9298.875977 75.026833 3725.864014 79.050903 1454.101318 79.054672 9820.603516 81.070244 28227.521484 83.085854 13996.976562 84.081367 2156.746582 84.287064 1580.925903 86.096634 11469.703125 88.183159 1715.525513 90.977196 2333.86084 91.054283 3861.098145 93.070175 17631.970703 94.065163 5838.286621 95.049698 2921.925049 95.068138 1991.268066 95.085701 24128.335938 97.065071 2720.746826 97.10128 9034.587891 98.97599 2295.149414 99.515121 1716.327881 103.054382 32019.96875 103.06131 1577.252563 105.070045 3273.848633 107.049416 5805.67627 107.085968 8753.28418 109.10157 10952.979492 114.127922 3193.425293 116.986145 2184.842285 120.081078 1090990.625 121.083893 1939.040894 121.101288 14719.545898 122.10495 1637.953369 123.041634 1773.321899 123.079994 1795.809326 123.117226 4304.601074 127.050316 1547.562012 131.049393 23576.78125 132.102295 3640.871338 134.060379 3044.078857 135.117004 10404.96875 148.076355 2022.944702 148.11171 2504.495605 149.02655 2156.941162 149.059937 18905.085938 149.132935 3845.070801 151.07515 9376.958984 152.079147 5482.554199 165.091217 7216.808594 166.086624 568761.75 178.050507 3981.435791 189.825394 1761.126587 191.107193 1576.359009 192.110413 2180.38916 244.654373 1738.782471 247.243134 2644.69165 265.252777 3502.172607 280.73996 1606.694702 307.036682 1735.62146 311.293579 2717.447021 357.334198 2259.202881 366.302887 8056.368652 369.334808 13873.453125 384.327057 10195.775391 385.329071 2100.922852 386.361847 2372.603516 429.382294 5643.332031 430.337677 11851.390625 430.386536 33065.125 431.310059 1923.81543 END IONS BEGIN IONS TITLE=CCMSLIB00016341243 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2458) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341243 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341243 SCANS=2838 70.065506 1516.390137 71.085991 3681.994141 72.044754 2110.435791 72.08136 3524.716797 73.26944 1424.613159 74.024147 3361.137939 75.026817 2015.589844 79.05481 6906.394531 81.033829 3273.479004 81.070206 18083.314453 83.085861 9753.964844 84.08123 1917.989014 85.101395 2484.672852 86.096756 19564.96875 89.846954 1758.432373 90.844223 1538.364624 90.976929 1684.388306 91.054527 5129.270508 93.070137 13942.144531 95.085747 18517.478516 96.044594 2170.630127 97.028625 2234.122803 97.064613 2027.184692 97.101364 5703.154297 98.975807 1542.01355 100.112427 1734.461792 102.055565 3173.362549 103.054344 16454.193359 104.049873 2102.005859 104.107002 2986.036621 105.070267 3254.659912 107.049423 4770.172852 107.085732 5432.497559 108.044647 2856.017334 109.101624 10361.959961 110.060432 2182.607422 110.096741 1941.764771 118.050468 7290.698242 120.081055 536453.125 121.101479 8808.021484 122.060303 2104.935791 123.041679 2232.384033 123.116844 1915.616699 127.050819 3871.791016 128.082123 2490.494629 128.107239 20774.796875 129.110916 12607.185547 131.049423 12875.449219 132.044601 3126.211914 132.101532 3079.602783 133.101746 2366.304932 134.060333 11561.397461 135.116837 6243.602539 137.096008 1839.177002 137.133118 1716.633545 138.529892 5859.664062 146.117157 2214.285156 148.060913 5697.634277 148.07312 1636.391113 149.026855 1701.36731 149.059845 8841.064453 149.096191 3069.82373 149.132919 3437.408691 151.075729 9507.201172 152.070587 4554.797852 157.10144 1728.230103 157.538132 2864.880615 160.04007 3354.360352 165.091309 6810.248535 166.055313 5344.300781 166.086594 291585.0625 169.794525 1637.309082 173.541473 1762.421265 174.11293 24902.166016 175.116302 15054.796875 176.118057 7689.558105 177.009201 1475.759277 178.050446 12407.998047 184.074478 2634.294189 188.125351 1557.67627 192.110855 1692.622681 238.108994 1553.907104 265.25174 2099.633545 274.672852 3520.430664 280.271576 1808.358887 317.063995 1593.904541 330.266113 1780.410034 330.665924 1621.205811 332.303101 1665.529419 366.301178 4788.526855 384.329254 10391.995117 412.283966 3623.352051 429.378967 3284.379883 430.338715 12898.316406 430.384338 11142.206055 430.805908 6269.400879 END IONS BEGIN IONS TITLE=CCMSLIB00016341244 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2458) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341244 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341244 SCANS=2839 71.049286 6811.844727 71.085808 18468.302734 71.118248 12558.120117 74.096741 8052.335938 77.039116 22756.126953 79.054497 119406.492188 81.070114 229126.046875 83.085701 182824.6875 85.419922 6507.709961 88.017662 7306.897949 90.846619 18612.177734 91.054398 57676.882812 93.07 219841.015625 95.049438 36678.328125 95.054695 7572.719238 95.085632 262738.25 97.064796 14627.432617 97.10128 97310.21875 99.080032 8692.442383 103.054283 430976.25 105.044647 8026.442383 105.070213 14339.483398 107.049149 111945.585938 107.085716 83881.6875 109.101448 92381.757812 110.060028 13595.828125 111.080399 19806.787109 111.116989 26055.3125 114.000237 7769.441406 120.080894 13405726.0 121.084541 42614.363281 121.101204 137911.65625 122.096664 10863.256836 123.116714 22332.619141 125.096031 12053.487305 131.049301 339189.71875 135.116684 100936.96875 148.075806 18068.4375 149.059738 216851.09375 149.132614 43205.574219 151.148483 11089.504883 165.164093 14300.854492 166.086441 7051470.0 167.090088 28401.992188 191.817963 7593.307617 221.392761 8174.416016 247.242172 46792.078125 265.253296 53009.769531 384.326843 148946.3125 412.319946 8804.956055 430.332184 190753.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016341245 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2458) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341245 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341245 SCANS=2840 51.911129 736.600647 52.71822 793.722778 53.4673 803.082642 55.054756 14655.56543 56.501545 812.451599 56.712067 746.468018 57.070381 20441.484375 58.073692 1999.403687 58.372169 766.876892 59.992592 796.139221 60.042938 794.481995 60.081299 796.643738 67.052902 1117.925781 67.054588 13659.410156 68.057823 1100.985107 69.070236 41359.476562 70.073586 7431.340332 71.04953 881.657532 71.085831 16407.019531 72.081085 8330.724609 79.054466 5167.640625 81.070091 24431.09375 82.073547 2011.584961 83.049385 1312.843506 83.085716 27695.648438 84.08902 3916.001953 85.02858 3852.318604 85.064911 1613.260742 85.101295 11404.374023 86.031876 1531.725342 86.096542 942.213135 86.276711 916.455688 86.686165 816.20105 89.059929 900.757324 90.844353 1101.645508 91.054306 3471.165527 91.522972 805.967957 91.913414 940.020935 93.070015 10070.674805 95.04969 877.644592 95.085617 30673.001953 96.088867 3628.724121 96.802666 837.530029 97.064896 2154.396729 97.101326 20282.703125 98.104614 4392.682617 100.433922 858.421265 103.054382 5816.831055 105.069939 1694.553101 106.065491 1134.518311 107.049515 1085.979248 107.085838 6572.093262 107.425316 833.267517 109.101494 17062.865234 109.722191 887.390381 110.104874 1978.196411 111.08049 1024.863159 111.117065 9230.37207 112.120491 1304.696045 116.053207 2076.459961 118.086464 4396.490234 119.08593 5465.648438 120.081146 602558.5625 121.078087 1478.919067 121.08445 52915.628906 121.101524 12159.099609 122.104836 1022.720703 123.117226 7098.310059 127.075424 927.113892 131.049713 13103.791016 131.086121 972.363708 133.10141 885.166016 135.080688 2111.758301 135.11731 8227.670898 136.088806 4416.358887 137.060486 1943.667603 137.096649 4608.141113 137.133087 2085.979004 138.099823 937.896057 139.076035 1610.523071 145.101654 1275.235962 147.116974 1639.766479 149.023834 1414.811035 149.060104 12884.18457 149.096375 17001.816406 149.132843 3569.65918 150.099579 4374.655273 151.075485 13905.693359 151.148315 1426.229736 157.101242 1144.486816 158.063354 1024.449097 161.096573 1271.559692 163.075317 1085.162964 163.111679 6764.560059 163.148544 1979.144897 164.083481 47191.609375 164.115128 4120.10791 165.054993 1458.892334 165.09137 212271.390625 165.164154 1086.843872 166.086624 452435.4375 166.094391 60600.136719 167.063751 1843.547974 167.070541 38237.183594 167.089844 42160.980469 167.097305 13060.291016 168.073883 5026.349609 168.099243 1037.59082 169.026184 1167.151489 173.096863 1713.534424 173.133286 1083.642822 174.055542 1965.970703 175.112137 3294.506104 177.091568 7135.903809 177.127777 1710.755005 177.164062 1021.621704 178.094757 4843.474609 179.070419 1271.596924 179.107239 4116.325195 179.578537 884.07196 181.086319 1299.521851 185.132965 1164.738403 187.112045 1640.195068 189.091125 3665.807373 189.128006 8158.522949 191.082352 5101.147461 191.107346 6774.989746 191.179901 1240.260498 192.110413 1588.655029 193.086365 4493.688477 194.117477 928.817749 197.108063 883.319336 203.107391 4221.958496 203.179901 1211.396362 204.11058 1665.785156 204.147278 1115.466675 205.122879 21101.263672 206.12616 6748.104004 207.102127 5579.621094 207.129456 1774.192993 215.143692 1724.770874 217.122452 3677.957275 219.137589 1019.001282 220.141129 1180.476929 221.116852 1732.477905 227.256744 903.682556 244.656876 1160.573608 265.253082 1322.084717 284.240753 1134.812866 287.236694 1371.622803 287.272278 939.228577 296.267181 1000.79425 384.325684 3879.788574 395.331085 1039.326294 412.333038 3978.984863 413.342834 1566.805054 416.445374 888.04071 429.313446 1562.517212 429.369324 5272.256348 430.316681 1381.044434 430.380768 55444.617188 431.352356 7432.29248 431.38443 17127.746094 444.62085 944.227295 447.347595 5459.949219 448.350952 1272.597778 END IONS BEGIN IONS TITLE=CCMSLIB00016341246 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2458) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341246 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341246 SCANS=2841 70.065674 3807.936523 71.085884 1602.972778 72.081406 3095.377197 74.024139 2129.505615 75.026611 1850.631348 79.054565 5552.108398 81.070229 12417.744141 83.086006 7598.887207 86.096817 5966.311523 90.976662 3603.087646 91.054268 3128.080322 93.070107 10980.055664 94.065598 3339.214111 95.08564 14194.578125 96.088852 1340.590332 97.101456 4233.194824 98.976074 1929.416748 103.05426 15671.924805 107.04921 4084.809814 107.085686 5242.351562 109.101357 5459.202148 110.096649 1802.849976 120.081055 487863.15625 121.084061 1688.55542 121.101395 6577.977051 122.095985 1723.840454 123.116638 1843.556763 128.107391 1961.89563 131.049622 9754.023438 132.044434 1942.534058 134.031433 1614.520264 134.060089 2636.580811 135.116837 5994.310059 149.059616 8144.9375 149.114944 1610.901489 149.133087 2002.672607 151.075394 5860.087402 152.078934 2301.303711 158.965302 1862.576904 161.121033 1480.505859 165.091156 3925.14502 166.055359 5022.361816 166.086563 257445.25 174.11203 1611.54895 176.117691 1835.919434 178.050491 4020.684082 265.253632 2820.923584 311.293945 3869.349854 345.381134 1646.074707 355.783752 1439.638062 366.299805 4130.085449 369.335327 7583.843262 384.324554 5851.620117 386.358673 2433.876221 429.383698 2405.723633 430.341553 7157.627441 430.394104 9154.227539 430.80423 1639.452148 END IONS BEGIN IONS TITLE=CCMSLIB00016341247 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2459) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341247 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341247 SCANS=2842 50.033829 912.968506 50.039055 860.911987 53.038963 963.649109 55.01841 1407.235718 55.054749 26393.246094 55.777378 876.109741 56.049973 1068.887695 56.05814 1855.883179 57.034016 4249.542969 57.070389 47080.304688 57.821999 858.47876 58.0737 5244.300781 58.374279 903.540161 58.67926 889.673157 58.722359 931.462036 58.735256 972.49646 61.04007 1165.2052 65.038902 1090.598999 66.862053 1108.282837 67.054611 23792.578125 68.057991 1215.737549 69.070229 101627.375 70.073616 20465.671875 70.38826 875.541016 70.684517 963.765259 71.049614 1621.790771 71.076958 1225.846191 71.085869 32451.132812 71.119171 1267.241455 72.081085 18618.582031 72.089195 5546.45166 73.651382 924.993103 74.023743 1096.160034 74.096664 1696.717285 75.026573 1249.54834 76.728485 886.772278 79.054451 7624.262207 81.070076 54352.191406 81.334587 980.753662 82.073494 7122.836426 83.049232 1507.618408 83.085724 55895.109375 84.089027 12237.023438 85.028526 4981.70752 85.064934 3712.943115 85.101387 16846.181641 85.980034 902.993713 86.032021 1267.296265 86.096573 1824.341431 86.104729 1683.297485 87.044182 1127.200439 89.059723 1255.240967 90.665604 1146.677124 91.054306 8629.53125 93.070007 20517.769531 94.073349 3810.626709 95.049118 983.275146 95.085632 60846.496094 96.088959 10051.797852 97.064972 4700.780273 97.101357 38518.261719 98.104706 11314.039062 99.044296 1872.761597 99.080544 2219.22168 100.075233 1062.988159 103.054573 7917.01123 104.052986 1195.516357 105.070061 5778.185059 106.065384 2131.816895 107.049355 4892.969727 107.08577 15150.773438 108.089005 1490.687256 109.065033 2302.213867 109.101471 33220.984375 110.104774 5190.250488 111.080742 1791.089233 111.117126 19043.673828 112.120468 1786.249268 113.000229 1704.789551 114.666893 1095.885254 116.052948 1005.504028 117.070114 1838.725342 118.086586 13955.793945 119.085854 13722.859375 120.081154 1151906.875 121.065018 3871.982666 121.078094 2925.046143 121.08445 94366.117188 121.10141 23337.830078 122.104691 3959.385986 123.080566 1580.885986 123.117203 18714.945312 124.043045 5780.060059 124.120796 1883.321777 125.060097 5642.283203 125.096344 1645.268677 125.132935 4930.661133 127.07592 2034.271118 127.588547 997.006348 131.049728 21824.037109 131.086044 5878.882324 132.052887 1962.696045 133.101547 5888.541016 134.027725 1906.745117 134.105087 1668.474609 135.080856 4405.996094 135.11731 17898.380859 136.088989 13841.237305 136.120544 1190.357178 137.060196 1810.746826 137.096741 10574.913086 137.133041 7890.540527 138.099915 2359.837646 138.135986 1088.311157 139.075943 6941.296875 139.14859 1839.89856 140.079285 1117.69165 141.055359 2155.565186 145.101624 1927.054443 147.080994 998.749268 147.117157 5082.044434 148.076401 1768.974609 149.023331 1117.151855 149.060059 24056.050781 149.096436 36004.65625 149.132584 8223.874023 150.063324 1809.45874 150.099808 12210.803711 150.13588 1811.477173 151.075638 22551.488281 151.148422 4585.602539 152.083725 5204.105469 152.151779 1118.662231 153.091522 1502.906738 155.697296 1004.925293 157.101669 993.618713 159.116989 4482.515625 161.060104 1238.406006 161.096497 2344.091797 161.132721 4653.444336 162.099487 1254.038696 163.112 20315.816406 163.148376 5235.378418 164.083496 128712.757812 164.115341 8860.227539 164.151794 1462.138794 165.054977 5666.922363 165.091385 480732.5 165.164185 1923.973755 166.08667 912671.6875 166.094513 141152.953125 167.070587 69244.367188 167.089951 89362.992188 167.097153 27547.748047 168.073868 13025.061523 168.092041 1824.333862 168.098831 1226.395752 169.026245 5318.841309 171.116821 1533.432129 173.096573 4209.324219 173.132843 3951.986816 174.055603 2183.283203 175.076035 4006.824463 175.112244 9528.905273 176.083557 1419.460938 176.115494 4607.691895 177.091324 25361.708984 177.120712 1029.185059 177.127731 5376.980957 178.09436 8126.166992 179.070404 1448.430908 179.106979 5610.813477 179.143326 907.36853 180.073639 1241.70166 180.110443 1402.05481 181.086243 2327.62793 181.159439 1043.040405 185.133331 955.574829 187.112518 7313.833984 187.148483 1551.851196 188.151596 1460.540039 189.091522 7064.754883 189.128036 8511.953125 190.13089 1084.766968 191.082336 2403.70874 191.107346 20546.894531 192.110809 8216.782227 192.146637 920.266357 193.086655 5090.342285 193.114456 2188.630859 193.123276 1346.464355 194.090088 1127.281738 201.128235 3959.893555 203.107895 8187.15332 203.680206 950.833313 204.110779 7418.390625 204.147446 1201.523071 205.08667 1592.703979 205.114105 2636.306396 205.122894 49897.4375 205.159119 1263.409058 206.089951 1306.278564 206.126221 18329.203125 207.1026 7215.875977 207.128677 5763.854004 208.105713 1473.897217 215.143509 1329.046387 216.146912 1777.732178 217.122131 2336.165039 219.127838 1067.666138 219.13826 5558.020996 220.141785 1849.381348 221.11676 1795.238403 221.144882 1333.081909 226.374847 1031.973755 231.137833 3876.609131 233.117859 1640.394531 233.154007 4350.255859 234.157547 2287.529541 235.132736 1691.025513 235.207687 981.48584 247.242538 4403.361816 249.148987 1113.302246 265.253479 6847.222168 289.252411 2454.078613 297.043701 1010.357727 305.284058 1294.060303 315.269196 1291.229126 346.28186 1713.243652 384.326752 9525.703125 385.329895 1868.6698 392.030975 1388.138062 395.330597 1429.755005 412.333832 5624.980957 413.340332 2172.138672 414.345612 1182.636841 429.315002 1233.084961 429.369415 18652.220703 430.337158 6754.31543 430.380737 165791.3125 431.351257 7559.273926 431.383698 52444.214844 432.351105 1602.095215 432.388 4720.79834 447.295776 1044.164062 447.347656 8731.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016341248 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2459) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341248 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341248 SCANS=2843 79.05468 6935.785156 81.070038 24019.574219 83.049385 1422.102783 83.085899 14923.03125 85.101295 8934.233398 87.080376 2080.533936 91.054306 6923.486816 93.069984 14666.538086 95.049423 5817.35791 95.085571 28717.695312 97.065063 2222.224609 97.101242 10738.15918 101.0233 2873.490479 103.054108 5746.214355 105.069847 10678.356445 107.049156 1780.549072 107.085579 17256.558594 109.065269 1506.685913 109.101204 15165.012695 111.116829 2783.438477 112.999886 41898.96875 117.070183 4669.967773 119.034035 8365.730469 119.085648 69516.640625 119.094086 2650.004639 120.080887 394645.0625 121.065086 2677.866211 121.084343 37862.386719 121.101112 15118.814453 123.080513 2155.22998 123.11692 5850.806641 124.383263 1358.00647 125.096535 1318.177002 129.070053 1506.469971 131.049408 9923.893555 131.085907 10723.900391 133.101379 15718.935547 135.080521 22408.458984 135.116745 8264.152344 136.088226 1508.918701 137.05928 2017.183105 137.095779 2139.693848 137.132187 2689.793213 143.086121 8873.977539 145.091202 1507.31958 145.101395 16182.275391 146.109192 1281.581543 147.08046 6692.006836 147.117081 5877.262207 148.076019 1906.47644 149.059448 6859.191406 149.096497 4408.26709 149.13266 3003.226318 151.075378 6862.708984 151.148666 1818.728638 154.60817 1282.001221 157.101151 10428.84668 158.109116 1319.576782 159.080566 2845.102295 159.116501 6981.291504 161.096039 5914.698242 161.132614 2623.403076 163.111771 7063.188477 163.148056 2621.814209 164.083344 22586.484375 165.055008 2048.884277 165.091187 87421.179688 166.086166 257293.4375 167.070129 37520.289062 167.08934 31742.392578 168.0737 2027.880737 168.09137 2110.460449 169.026184 78613.421875 169.100769 5493.060059 170.028702 1509.30896 170.108536 1288.612061 171.116638 6835.940918 173.096237 1900.560181 173.132156 7316.981445 175.111816 2175.290527 175.148697 2441.955078 177.0905 6593.99707 177.164749 1790.250122 181.085205 2052.498047 181.100204 1929.122559 183.116379 5310.260254 185.132004 1621.108887 187.11142 1985.178223 187.147598 1935.414429 189.09137 1834.69165 189.126724 1547.244263 191.106003 4756.071289 191.141632 1432.101318 193.086212 2673.099609 195.116348 2835.740723 197.131958 5762.813477 199.146515 1264.38269 201.126572 1308.207886 201.164398 2277.739014 205.122375 12723.681641 206.12532 1590.383545 207.100708 1910.612793 209.132385 6682.024414 211.14682 1447.560791 214.261246 1186.568604 217.122559 1799.464355 219.137619 1816.285034 223.149185 1289.849609 245.224457 1780.626831 263.235992 5880.621582 263.795654 1213.416992 265.250916 5433.634277 350.165619 1141.000854 429.370789 2420.301025 430.324005 78587.03125 430.378967 34128.527344 431.334503 32165.873047 431.382416 5449.056152 432.344269 6214.737793 447.339905 7876.256836 448.344391 2200.72876 END IONS BEGIN IONS TITLE=CCMSLIB00016341249 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2459) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341249 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341249 SCANS=2844 55.055 2340.308594 57.070583 1550.568359 67.055115 6995.374023 69.034302 2096.560059 69.070267 11942.540039 70.073944 1093.013062 71.086273 1886.588013 72.081421 1387.076904 74.166573 1011.2901 79.054932 2599.05542 81.070168 10478.131836 83.086426 7472.643555 84.08963 1742.781372 85.076767 1411.737061 93.070908 5569.245605 95.085632 12413.642578 97.10228 5536.442383 105.07103 1162.676758 107.086937 5511.443359 109.102295 4670.32373 110.072464 1983.538574 111.117828 1446.756104 111.349258 1115.051636 113.001236 4934.843262 118.087265 1233.41333 119.085815 30208.023438 120.069191 7286.208984 120.08094 237002.453125 121.084427 18054.162109 121.102852 4146.788574 123.117966 1402.36145 129.056091 1525.720581 130.581604 1028.672852 131.050812 5385.913574 135.080627 12298.977539 135.11795 3887.703857 149.061859 6584.019043 149.086395 2060.943848 149.096115 7913.70166 149.133377 1982.181763 151.077118 1850.12207 163.150223 1430.212524 165.091217 12332.225586 166.088684 154336.796875 167.074982 2264.427979 167.092453 14867.261719 169.026062 8815.569336 173.134369 1512.188477 177.092758 1359.291992 191.109604 1495.575562 220.612732 1600.406128 384.32843 1887.717163 430.33844 2078.490479 447.352844 1511.842407 END IONS BEGIN IONS TITLE=CCMSLIB00016341250 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2459) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341250 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341250 SCANS=2845 75.72184 1082.028931 76.841469 1197.368286 79.054413 6345.564941 81.033775 2191.216797 81.070084 18818.851562 83.049675 2296.523193 83.085762 12188.514648 85.10141 1767.628174 87.044029 1889.901855 91.054375 6367.487305 93.069809 12136.894531 95.049103 2262.421631 95.085594 20571.162109 97.101242 7205.729492 103.054314 10728.884766 105.069824 5558.714844 107.049377 1711.797852 107.085564 18615.824219 109.064827 1553.405029 109.101318 15090.463867 111.044281 1534.196411 111.116875 4425.241211 112.999786 15668.686523 119.085602 100235.023438 120.080841 523622.96875 121.075684 1721.709229 121.084229 45752.03125 121.101089 13737.900391 123.080444 1686.057739 123.116753 8718.704102 129.054825 5075.921387 131.049606 9354.886719 133.065262 2056.324463 133.101364 5599.192871 135.080475 39559.289062 135.116791 10164.613281 137.096191 1535.804321 137.132812 2387.578125 143.085678 1432.656494 145.101059 2204.106689 147.116898 2019.977051 148.075745 1838.917603 149.059647 11136.511719 149.132599 5418.354004 151.075302 1849.682129 159.117416 1963.222778 161.133484 4150.644043 163.14856 4209.177246 165.091125 7169.497559 165.16333 1741.701782 166.086349 361181.03125 167.070755 5794.919922 167.089935 44896.46875 168.090775 1258.904663 169.026001 25749.755859 171.117569 1702.541138 174.055237 5123.414551 191.081497 2643.339111 195.064377 2248.859863 206.033051 1607.855591 247.241074 2208.427002 265.252411 2395.614502 269.13858 1156.857178 281.138092 1435.421753 311.294006 24785.509766 312.296539 6914.794922 318.219849 1527.491577 384.32663 2892.829102 393.97226 1351.623901 415.205414 1997.695801 429.330383 1776.8927 430.328369 7845.506836 430.385834 10030.462891 431.309296 8018.493164 431.349487 7413.164551 447.345245 2733.748047 448.35025 1355.461426 END IONS BEGIN IONS TITLE=CCMSLIB00016341251 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2459) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341251 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341251 SCANS=2846 93.070084 130.0 103.055519 318.0 107.086205 86.0 120.050873 117.0 120.080154 6705.0 121.084633 756.0 131.048294 217.0 135.118301 87.0 149.057495 225.0 166.086258 2763.0 167.089127 151.0 301.206421 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341252 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.246) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341252 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341252 SCANS=2847 71.086105 3161.564697 77.689659 1925.210449 79.054405 11045.293945 81.070198 28259.980469 83.085831 21049.994141 85.101425 3023.047852 89.205673 1808.311768 91.05452 8236.935547 91.523636 1638.29895 93.070068 25516.841797 95.049339 4341.774414 95.085724 39383.355469 97.101318 13340.37793 103.054413 31273.361328 105.070122 9263.074219 107.049492 6336.418945 107.085793 8173.037109 109.065025 2375.961182 109.101517 21975.525391 110.104393 2856.153076 111.116928 3207.563965 119.085854 2231.899414 120.081009 1073801.375 121.065125 4801.22168 121.101326 23818.070312 122.104752 3443.69043 123.080383 2194.369873 123.117058 5940.162109 131.049301 26205.109375 134.155365 2060.69043 135.117096 8524.780273 137.060593 1839.741821 137.09671 2755.081787 137.132416 2193.643066 139.075775 4497.231934 148.075455 2172.52417 149.060959 13059.720703 149.096405 623345.875 150.099762 134381.6875 151.039337 8634.560547 151.07547 14867.344727 163.075974 2491.624512 163.148163 3810.51416 164.11499 2232.931152 165.054535 2635.148438 165.091171 6560.41748 166.086548 553471.6875 167.070831 16996.90625 168.0737 3905.26709 189.091324 3524.583008 191.106812 4741.399902 199.835129 2257.868408 207.101166 2378.091553 246.194534 2366.86499 265.253571 4156.019531 287.068512 2196.404785 335.765411 2081.837158 384.326508 8311.162109 389.201965 3795.498291 412.332825 8969.612305 430.339142 18783.357422 447.3479 2889.262207 END IONS BEGIN IONS TITLE=CCMSLIB00016341253 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.246) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341253 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341253 SCANS=2848 52.40118 679.895874 52.4091 572.215759 53.204952 615.709106 55.054901 6294.504883 57.070511 11661.25293 63.579395 681.62384 67.054733 8414.915039 69.034027 904.614502 69.070328 22357.982422 69.122643 730.386047 70.073669 4569.040039 71.085953 10076.655273 72.081245 7387.78418 72.369698 749.011414 75.026726 1538.144531 78.752335 768.878235 79.054558 3509.315918 81.070206 16402.470703 82.073509 1950.989868 83.085854 15558.680664 84.08918 2007.977661 84.613823 737.315796 85.028633 11944.291016 85.101395 3891.012207 86.031876 886.822571 91.054588 1064.659058 91.967773 853.715637 93.070175 7456.095703 95.08577 17212.994141 96.089088 1946.971802 97.101425 9803.662109 98.104561 1026.975952 99.080688 851.481018 103.054726 1404.589966 105.070358 1705.579468 106.065407 851.239868 107.049553 958.915039 107.085854 7000.625488 109.101501 10639.538086 110.104904 1469.049438 111.117241 4346.962891 111.755737 927.343811 112.120628 1049.943848 113.096786 1078.549927 118.086617 5316.478516 119.086029 4941.441406 120.081329 344972.3125 121.084663 28786.865234 121.101746 7819.600098 123.081207 1245.123779 123.117188 7137.049805 125.060257 823.487122 129.466721 861.835938 131.049927 5103.185059 133.101715 1659.284546 135.081055 2018.269897 135.117554 5309.204102 136.089203 1699.162476 137.060562 877.467712 137.096985 2011.279541 137.133209 1372.590332 139.076141 887.898865 149.060165 6267.775879 149.096756 8539.505859 149.133057 4560.055176 150.100174 2971.552002 151.07579 6495.766113 152.93338 814.579651 157.101334 1148.213257 159.117065 1287.832153 161.133377 931.759705 163.112198 3216.781738 164.083801 20086.833984 164.115814 1027.16272 165.091599 127603.78125 166.086868 250746.765625 166.094833 34538.929688 167.070831 17999.884766 167.083267 1676.139282 167.090195 21229.111328 167.097504 6970.285156 168.074005 1165.765503 172.804382 794.748535 173.132736 869.331848 174.055832 1130.185791 175.112625 3680.427246 177.091736 4286.70166 178.095016 870.530518 189.091705 1369.848755 189.128174 1722.953857 189.164536 921.283386 191.082809 1621.319092 191.107834 3389.549072 192.111206 1207.02063 193.087173 1954.960083 199.149658 915.491821 203.108109 3482.992188 205.123444 9165.869141 206.126938 5774.496582 207.10289 1002.794067 222.039688 994.670593 231.139053 968.551697 232.142929 1109.939819 262.738983 774.068298 265.253204 900.34491 282.597748 874.744446 283.189423 797.928162 292.401428 788.173157 350.387238 931.027466 384.329071 1060.53064 429.373901 7857.183105 430.338562 1181.360107 430.381439 30170.726562 431.316315 974.47522 431.353699 3672.366211 431.386414 12156.169922 447.348511 1498.39209 END IONS BEGIN IONS TITLE=CCMSLIB00016341254 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.246) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341254 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341254 SCANS=2849 71.049568 12993.387695 71.085732 22477.179688 71.118034 11878.948242 74.096458 7349.142578 77.038971 25368.269531 79.050133 11195.927734 79.054413 126732.84375 80.049591 14277.310547 81.070137 318616.75 83.085724 201086.546875 84.044464 16495.203125 85.06517 9054.873047 85.101425 15377.335938 90.841301 12020.046875 90.846107 14985.920898 91.054214 112740.65625 93.069977 296092.46875 94.065338 18088.611328 95.049393 37418.78125 95.085602 322418.46875 96.044449 31396.265625 97.06485 30620.662109 97.101227 130845.617188 98.060196 14834.447266 99.080299 20297.654297 103.054291 514762.5625 105.070068 37013.242188 107.049225 124411.28125 107.085686 96357.789062 108.044418 36741.261719 108.081001 11463.548828 109.101448 138851.265625 110.060089 58230.574219 111.080566 25629.384766 111.116592 44572.816406 117.069908 9692.226562 118.064949 19171.244141 119.072586 10741.823242 119.085846 22627.072266 120.080902 16398069.0 120.888748 7922.334473 121.064713 13531.895508 121.084518 46315.1875 121.101204 214913.484375 122.060219 45454.335938 122.096535 18796.529297 123.117096 62834.753906 124.076118 16001.549805 131.049301 434453.8125 131.085495 15885.311523 133.101166 21039.978516 134.06015 20419.810547 135.116699 150506.546875 135.126862 9621.753906 136.075775 34912.398438 137.132782 19348.632812 138.091217 22279.421875 139.111359 12129.833008 145.100784 18576.878906 147.117294 23966.859375 148.075958 26708.115234 149.059845 293989.8125 149.132935 61789.960938 150.091751 32963.945312 151.147156 15686.173828 152.107315 26046.042969 156.940506 8711.395508 159.116974 8523.239258 161.132385 11919.470703 162.091492 13003.674805 163.148544 24736.746094 164.107239 33057.8125 164.845551 9224.162109 165.092133 9149.555664 165.164246 13024.467773 166.086472 8404410.0 167.089813 35073.199219 169.676849 10310.243164 175.113312 12558.389648 175.149109 12361.78418 177.163269 11691.871094 178.12291 19202.830078 180.139694 9451.005859 190.086273 10202.412109 190.122513 9793.641602 206.154861 12382.030273 218.154114 16077.746094 220.171906 11274.143555 232.170013 10623.416992 243.496338 10123.296875 247.242416 47481.597656 265.252441 70455.070312 271.241699 9526.865234 300.268799 15289.219727 328.26474 51722.890625 342.284698 8921.12207 356.334351 21432.943359 384.326569 652382.25 412.322876 19973.929688 430.334167 381410.90625 446.607391 10611.638672 END IONS BEGIN IONS TITLE=CCMSLIB00016341255 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.246) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341255 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341255 SCANS=2850 79.054565 3818.105957 81.07016 10100.970703 82.839111 1471.063965 83.085777 5942.763184 85.101379 1491.598389 86.371521 1476.191528 90.97686 11167.649414 91.054558 2750.490967 93.070023 5509.026367 95.085541 10629.456055 96.081314 1588.562866 97.101212 3262.459229 98.371422 1489.209839 98.397079 1345.957764 103.054436 12317.292969 107.049408 2457.742432 107.085838 2636.348633 109.101395 7278.144531 120.081001 434449.78125 120.842186 1446.716431 121.101334 6571.720215 123.041283 1602.301758 131.049484 9760.779297 133.100647 1571.385254 135.117172 4200.557617 137.058975 2799.231445 147.84494 1413.953613 149.060074 5156.387695 149.096146 1517.387329 149.133163 1765.558594 151.076096 3460.350342 152.079407 1575.524048 158.964462 5050.741699 165.091614 2919.429932 166.086533 212452.171875 167.070587 7279.330078 168.074158 5074.102051 191.106476 2974.20166 226.95134 7188.044922 304.596588 1606.037964 306.184357 1907.93335 311.294495 3113.0271 384.32663 11591.791992 430.292816 20580.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016341256 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.246) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341256 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341256 SCANS=2851 70.065292 7507.615723 71.085831 12660.757812 77.038582 2916.225098 79.054482 67414.484375 79.136856 1939.512085 80.049606 17965.535156 81.033859 10219.959961 81.070122 169846.46875 82.029007 17276.857422 82.065361 25385.734375 83.049179 2129.042969 83.081322 3003.765625 83.085754 34376.164062 84.039803 2879.801758 84.044571 35389.359375 84.080818 7711.074707 85.101212 5705.427246 86.060028 4785.756348 86.096519 28258.486328 88.112091 5458.147461 91.054283 56737.195312 93.070007 92413.65625 93.322296 1932.932129 94.065208 30801.677734 95.049133 15307.87207 95.085625 163386.734375 96.044495 83980.804688 97.064835 6435.371094 97.101341 19781.90625 97.346565 1945.757568 98.054008 2517.005127 98.06015 49675.601562 100.075844 2060.380859 103.05423 15332.374023 105.070015 55262.796875 106.065186 17276.427734 107.04911 6513.914062 107.085594 63364.75 108.044449 84958.015625 108.051796 4477.415039 108.080948 16630.044922 109.052101 2379.044922 109.064507 4980.313965 109.101265 73158.71875 110.060135 130506.554688 110.096504 3767.080566 110.104309 3082.739014 111.043884 5915.995605 111.067436 3182.912354 111.080208 3947.595215 111.116974 4886.101074 112.039589 2134.31958 112.075951 13534.477539 117.057449 2122.454102 117.069809 15876.166016 118.06456 2914.303467 119.049461 2013.973145 119.076828 2471.170898 119.085617 55500.011719 120.080894 480657.90625 121.064453 6943.821777 121.101257 63121.28125 122.060143 151452.625 122.096436 17218.691406 123.041748 2277.704834 123.067604 3331.594238 123.080627 4284.050293 123.116905 31752.988281 124.075806 63618.503906 124.111794 3685.539551 126.090919 3675.639648 129.069611 8427.981445 131.049271 11151.731445 131.085754 27288.068359 132.080566 4926.05957 133.052475 4399.289551 133.064728 5418.539551 133.101273 40282.84375 134.060135 53520.15625 134.096207 12755.897461 135.068085 4433.002441 135.079941 4875.320312 135.116913 43470.703125 136.075836 94758.273438 136.112122 17293.0625 137.0849 2936.844727 137.095871 11380.845703 137.132553 9318.712891 138.091415 53738.105469 143.085373 6938.721191 145.101303 25281.310547 146.060333 5587.676758 147.068283 4185.201172 147.080307 4026.014893 147.11705 28607.667969 148.075836 32230.472656 148.111694 8282.689453 149.060135 10453.835938 149.095917 8789.339844 149.120407 3409.172607 149.132401 23443.878906 150.091492 86850.515625 150.127472 8597.739258 151.075333 7404.461914 151.148422 4182.056152 152.079666 2977.812744 152.095673 3794.574463 152.107193 55656.707031 152.143387 2101.860107 154.049713 2762.637695 154.123093 11016.795898 155.085037 4051.485107 157.101486 4189.217773 159.079803 3422.526123 159.11702 18787.355469 160.075531 3947.321533 160.112106 3302.744873 161.083588 3256.353271 161.096207 2612.411133 161.119705 3256.778564 161.132507 20024.451172 162.091522 20008.759766 162.126648 3464.112061 163.111435 3292.021729 163.1483 12215.984375 164.07019 3678.775391 164.107193 69216.09375 165.091232 112122.546875 166.085678 259443.125 166.122543 27258.542969 167.103241 3033.281006 168.137741 4400.678711 171.116364 6888.885254 173.132446 8968.883789 174.090515 3499.744385 174.127472 4884.157715 175.148254 13301.332031 176.107315 27505.173828 176.142624 3772.313965 177.090179 2719.705322 177.163162 7101.321289 178.122803 54924.824219 180.101379 4163.271973 180.13858 43319.417969 182.152191 2829.234131 185.13208 7041.552734 187.111404 3559.613281 187.148087 5439.479004 188.10675 7044.578125 189.163498 6900.272949 190.122665 22537.296875 190.158585 4347.586914 191.105423 3121.420654 191.17836 3260.765137 192.138458 22522.414062 192.174255 2384.225098 194.152908 10014.679688 198.112656 4714.876465 199.147415 4474.88623 201.163544 4241.091309 202.122498 6622.738281 202.158707 3889.518311 203.179398 3286.033203 204.138367 18027.455078 204.17366 3429.084717 205.123413 10251.573242 205.138733 2014.833374 206.121674 4683.053711 206.154068 25020.972656 208.1698 4318.716309 213.164108 2852.415771 214.820633 2113.302002 216.137848 9344.93457 216.174408 2945.181641 217.19548 10836.87793 218.154755 24970.800781 220.169815 32402.666016 222.112839 3442.685547 222.184738 5705.958496 224.128448 54688.0625 224.201721 2866.313721 230.153229 6439.053223 231.210754 5999.52002 232.169693 15969.65625 233.226028 2787.710449 234.185516 17195.552734 236.20079 4192.130371 244.168839 6296.074219 244.206833 3396.297852 245.226471 3261.571045 246.184631 14640.887695 247.243027 4406.975098 248.200912 14937.575195 250.142639 4559.844238 255.211243 2877.898682 257.227295 2860.177734 258.184967 11098.154297 258.220215 2485.508789 260.200775 14188.987305 262.215851 8819.769531 269.226624 3056.742676 271.242218 9231.746094 272.200592 12729.114258 272.236816 4528.306641 274.215942 14265.976562 276.232208 8836.299805 277.251678 2275.271729 286.216187 10851.487305 286.252075 5655.237793 288.231812 8396.919922 288.265594 4297.584473 290.246704 4492.84375 299.235657 7011.154785 300.231415 8659.99707 300.268219 28730.558594 302.246521 8051.242188 304.264313 7370.364258 308.221405 2273.216553 314.247528 11590.891602 314.284424 6247.645508 316.263916 15578.058594 328.264038 95288.695312 330.242462 4428.234863 330.276764 2634.246826 342.279938 23995.03125 348.253845 41153.171875 356.331909 37084.519531 366.316101 3284.577881 384.326599 940189.625 385.328339 5831.760742 389.397217 7526.056641 398.30658 2523.594971 402.335083 7945.02002 412.319916 8243.607422 412.372009 2542.217285 430.331451 217346.15625 431.334625 2120.153564 447.349976 4628.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016341257 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2461) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341257 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341257 SCANS=2852 57.070545 1174.011475 61.719837 1006.092957 69.070152 1480.652466 97.871681 1129.80957 120.080963 99271.109375 121.08448 2506.241211 138.511246 1399.532715 166.086502 69215.242188 167.090149 2135.028809 237.447052 1552.551636 END IONS BEGIN IONS TITLE=CCMSLIB00016341258 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2461) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341258 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341258 SCANS=2853 71.086197 1915.531372 73.112991 1283.072876 73.688835 1765.952148 79.054512 2734.237793 81.070091 9252.995117 83.085655 6981.298828 84.088905 2047.642334 85.482689 1378.844116 90.355942 1349.119263 90.976799 18191.113281 91.054451 1928.061035 93.069901 5721.10498 95.085571 8445.969727 97.101227 5093.522461 103.054062 10897.206055 107.085686 2366.323242 107.916809 1443.821045 109.10141 3411.258057 111.117088 1650.174927 120.080956 341073.03125 121.101357 3619.41626 123.117767 2214.72168 131.049484 7483.112305 135.116928 3477.540283 149.06015 7573.310059 149.096802 2855.277832 150.100525 2595.699707 151.075638 4810.117676 158.965073 7780.181152 165.091278 4780.943848 166.086441 187951.09375 167.069946 10665.244141 168.073608 4501.314453 191.107361 3389.21582 221.203064 1568.57312 226.951752 8974.024414 318.170471 2117.670166 333.657684 1548.276245 375.191864 1618.716064 384.326996 3999.186768 430.285522 15476.658203 430.346497 6856.445801 430.385651 2705.397705 END IONS BEGIN IONS TITLE=CCMSLIB00016341259 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2462) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341259 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341259 SCANS=2854 71.086182 2011.855591 74.023972 3743.188477 74.242096 1233.447632 79.054558 3287.800293 81.070168 9816.771484 83.085976 5696.969727 90.97673 2414.424072 91.054619 2794.561523 91.869263 1884.8396 93.070084 6323.73291 95.085754 11159.37207 97.101479 2351.116455 99.080727 1840.087158 103.054184 11098.879883 107.049034 3462.4729 107.085655 3047.811279 109.101517 4911.998535 114.668327 1426.976318 120.081017 357183.625 121.101402 6385.347656 123.080551 2704.498535 123.117294 1895.779541 131.049149 7041.084473 135.116898 3787.264404 135.485382 1594.25061 147.118179 1397.109863 149.059738 5337.546875 149.09697 1674.257812 149.133194 2115.802979 151.075424 11971.314453 152.078873 4032.56543 165.091354 7563.106934 166.05455 5703.730957 166.086441 188978.53125 191.106796 2377.752197 192.111328 1874.965942 203.607162 1662.71936 206.12561 1852.675537 257.70462 1356.89209 311.292511 3364.40625 366.30127 3521.513428 384.326965 8928.211914 389.105865 1604.344849 413.308563 2280.05835 430.334564 7716.633301 430.384491 2077.768066 END IONS BEGIN IONS TITLE=CCMSLIB00016341260 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2462) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341260 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341260 SCANS=2855 73.128578 1173.952393 80.948242 1647.843506 81.070114 2630.351318 83.085869 3118.252441 90.976784 4977.760742 93.070068 2009.312744 95.085732 2537.555176 97.101532 2598.412842 103.054161 4044.607666 109.101624 1902.26709 120.081017 172467.453125 121.101486 2102.801025 131.049454 4387.54834 135.117386 1584.915894 142.815765 1408.123047 149.059601 3248.632812 151.074692 1852.840698 152.078796 2217.141357 165.091568 1807.77771 166.086487 89369.429688 226.952255 1978.131348 300.860931 1400.714844 311.294525 2288.529053 384.327393 2139.666992 430.331543 4580.733887 END IONS BEGIN IONS TITLE=CCMSLIB00016341261 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2462) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341261 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341261 SCANS=2856 53.039066 675.408752 55.054844 8313.808594 56.058155 888.466003 57.070465 13350.503906 57.610199 600.644287 58.053394 605.659119 60.04459 811.073608 67.054649 5727.78125 69.070297 30894.560547 70.073662 4355.449707 71.049583 1061.063965 71.085938 10338.023438 72.081184 6146.449219 72.964745 659.625244 75.026634 712.083374 77.543106 827.151306 79.054489 1433.625122 81.070145 12476.896484 82.073578 805.002747 83.049461 870.894775 83.085777 20187.605469 84.089256 1653.932861 85.028702 9557.116211 85.101456 4948.07666 86.096626 905.0849 87.669327 713.967041 93.069992 3728.982666 95.049194 1119.287842 95.085701 19039.722656 96.089027 1589.08252 97.065094 962.478027 97.101486 12026.091797 97.586632 780.823914 98.104713 1855.890137 99.044189 1251.478149 103.898949 768.672791 105.070236 1705.949463 106.065453 3445.68457 107.085922 3936.763428 109.101532 11286.02832 110.104965 1700.696533 111.080971 1071.675659 111.117325 6992.428223 112.120659 1195.685791 113.096138 858.672119 116.053307 971.586243 118.086746 4177.842773 119.086037 5539.21875 120.081261 116778.578125 121.084541 11996.691406 121.101639 5693.685547 121.784851 893.034668 123.080757 1604.007812 123.117485 5745.616211 124.877373 699.572754 125.096397 869.789368 125.132957 1508.80835 126.45092 866.547974 131.049652 1502.688477 133.101974 1375.850098 133.191727 744.371704 134.069138 756.038391 135.081284 1911.442871 135.117279 1903.676636 137.096725 1597.403442 137.133148 3608.657715 139.076172 1099.105957 141.055191 1180.930542 145.101227 1087.097412 147.117493 1204.382812 149.059982 1315.291626 149.096527 12226.036133 149.132965 5643.993164 150.06813 868.567993 150.099915 3133.73291 151.075806 34250.304688 151.081619 1736.203125 151.148453 1397.348389 161.096451 1245.016602 161.132721 1087.194214 163.07518 831.955444 164.083633 1735.067871 165.055252 3884.343506 165.091446 52165.832031 166.063141 1559.285278 166.086716 100154.8125 166.094681 19251.015625 167.070709 44012.71875 167.089874 9600.771484 167.097321 5427.424805 168.074158 4889.039551 173.097107 1263.435791 173.674789 769.658813 175.075928 1827.338867 175.112289 2831.056152 177.091599 4341.025879 177.127823 1367.284668 178.095169 1545.361938 179.070908 1830.818848 179.098221 851.265564 179.107361 4077.116943 181.086746 1828.103149 187.112259 1756.282227 189.091309 3202.568848 189.128113 5303.771484 190.095322 924.202087 191.107498 7695.259766 192.110657 1197.08606 193.086609 1847.490479 193.113724 900.288696 194.090225 1325.986572 195.101974 1016.308228 201.127975 1048.198364 203.107605 4114.161621 205.122864 4595.765625 206.126282 3372.994385 207.102432 5591.538574 217.122986 1633.27417 219.138779 1222.005615 221.117752 3856.279053 284.241272 1075.802002 285.245544 1336.397705 327.037964 792.45166 391.220978 821.215454 407.539337 805.081116 413.341248 3477.34082 414.349304 12280.345703 429.366394 917.558899 430.342346 2909.449463 430.383453 1054.843994 431.320007 1077.335693 431.351959 7225.762695 432.355499 1507.477783 447.349518 1894.324463 END IONS BEGIN IONS TITLE=CCMSLIB00016341262 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2462) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341262 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341262 SCANS=2857 74.023949 1427.101196 79.054581 3161.854492 80.221748 1357.803833 81.069901 7700.328613 81.902695 1594.334839 83.085846 3791.397949 90.976753 5081.08252 93.070091 5405.209961 95.085678 6933.442383 97.101379 1953.188477 103.054405 9640.549805 105.070374 2020.105713 107.049217 2493.818115 107.085716 2456.299561 109.065308 1589.149658 109.101166 3874.1875 113.792946 1509.988159 120.080994 357826.34375 121.065025 1540.355225 121.084846 1343.596436 121.101242 4864.831055 123.041702 1467.590454 123.080841 1509.224609 123.116844 1345.360474 131.049911 8054.095215 135.116791 3145.441406 137.473587 1515.079712 149.059845 3954.944092 151.075821 10233.314453 152.078903 2342.293945 158.963974 2372.255615 165.091232 6364.019531 166.086456 197126.65625 167.095978 2052.969727 191.106064 2371.664062 192.111435 1510.183228 207.528366 1605.982666 210.901825 1553.36438 226.951553 4665.854492 281.228119 1928.534546 324.122681 1742.466187 366.297333 1587.380371 384.32663 4084.725586 413.305237 2741.290771 430.333557 7712.468262 END IONS BEGIN IONS TITLE=CCMSLIB00016341263 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2462) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341263 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341263 SCANS=2858 70.06543 4799.256836 71.049614 4921.33252 71.085815 18010.695312 71.118126 4821.297363 74.096687 8007.750488 75.401428 2796.807129 77.03894 12192.318359 79.050133 5972.673828 79.054443 82633.664062 80.175224 3476.873535 81.070107 184264.8125 82.028793 9723.803711 82.065315 6267.847656 83.085701 92544.414062 84.044441 8698.970703 84.081223 4819.046875 85.064758 7464.206055 85.101227 8968.996094 86.096581 6902.213867 90.846184 7635.379395 91.054268 45126.082031 93.069954 142492.359375 94.065079 8475.68457 95.049362 20707.132812 95.085587 207411.203125 96.044464 35121.019531 97.064766 7643.606445 97.101273 71591.757812 97.929283 4195.308105 98.059769 10914.105469 99.080353 7019.036133 103.054237 235322.21875 105.070297 27333.779297 106.064957 4515.924805 107.04921 57041.328125 107.08564 66687.335938 108.044418 31750.564453 108.080643 6856.833984 109.101318 86254.429688 110.060143 34769.355469 111.080338 6072.178711 111.116768 15825.332031 117.069832 4384.586914 118.065063 8450.619141 119.085426 20968.955078 120.080849 7548772.5 121.084297 8545.930664 121.101196 97209.15625 122.060135 38569.527344 122.09623 9664.793945 123.117126 29375.494141 124.075882 15349.114258 125.095787 4828.339355 125.132782 5622.150879 131.049255 172076.359375 131.085648 15288.573242 133.10112 14691.84082 134.060196 12389.320312 135.11676 75634.554688 136.075165 21403.232422 136.111359 5821.171875 137.132889 9618.894531 138.091156 19379.869141 145.100845 9057.358398 147.116745 15556.498047 148.075745 22354.105469 148.11116 6524.027344 149.059799 130311.03125 149.095444 3830.992188 149.132904 36116.730469 150.091721 22139.376953 150.127289 6813.351562 151.075302 8538.53125 151.147491 4100.384277 152.107437 21179.03125 153.126389 4007.303711 154.122543 5788.092285 159.117218 8469.915039 161.13298 10269.682617 162.091217 10066.075195 163.14801 12441.857422 164.106491 21396.003906 165.091553 16282.255859 165.1642 9311.253906 166.086395 3775295.0 167.070496 6552.65918 167.08989 7396.265625 173.133194 7922.963867 175.112473 9290.801758 175.147552 6287.280762 176.106567 7024.780273 177.163086 5464.266602 178.122757 14057.614258 180.138474 12659.205078 184.598907 4941.805176 187.148087 4395.525879 190.08725 6829.90625 191.106384 16884.029297 191.179001 3465.27002 192.110886 8345.324219 192.13913 7260.097656 204.138794 3879.013916 205.122681 6398.270996 206.153488 5383.521484 217.194214 3964.387451 218.154129 9791.800781 220.171173 6279.031738 228.459915 3750.323486 232.17012 5913.303223 233.226639 5435.911621 234.185349 7829.899902 247.24234 19146.160156 248.201309 8484.967773 258.183777 3839.668701 265.252625 27797.96875 271.243347 7229.498535 274.221283 3673.713623 286.217194 4417.995117 288.23288 4770.395996 293.250427 5983.173828 300.235657 4835.280762 300.270752 10691.475586 314.247681 6341.060059 316.264526 12659.945312 320.225281 4309.059082 326.249268 4597.446289 328.265259 24265.089844 342.276642 4717.491211 353.268219 4487.249512 356.332184 18488.474609 370.309479 19243.246094 384.326355 418593.03125 388.39151 4405.569336 389.399323 8634.761719 402.33783 8662.496094 412.322632 9493.949219 430.333832 212090.921875 447.350372 6055.217285 END IONS BEGIN IONS TITLE=CCMSLIB00016341264 PEPMASS=430.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2462) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341264 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341264 SCANS=2859 51.778133 698.949646 52.673771 721.271729 53.121292 909.728638 55.054802 25360.783203 56.058174 2042.63562 57.034027 1199.72998 57.070446 30606.535156 57.183365 1237.669678 58.073727 6979.589355 61.040031 957.947998 62.873249 1075.931519 67.054657 27018.490234 69.07029 77680.804688 70.073639 16502.724609 71.049568 4436.203613 71.085899 24220.951172 71.118996 1065.28833 72.081154 6743.818848 72.089302 1158.631836 72.131119 939.139954 74.023956 1174.67749 77.038551 1170.780029 79.054459 7659.738281 80.058067 860.9422 81.067749 2043.837646 81.070145 49093.226562 82.073524 7330.330566 83.049339 1348.103394 83.085762 46917.082031 84.089058 11044.887695 85.028618 8644.833984 85.064987 5644.539551 85.092552 956.082214 85.101311 12738.986328 86.032059 1500.504639 86.060394 994.17041 86.096565 1449.705322 87.547752 1012.637207 90.054688 930.411377 90.846153 1576.981445 91.054359 5384.341797 91.859215 942.487183 93.070091 18494.169922 94.073456 1137.425903 95.08567 55041.105469 96.089088 7616.337402 97.065033 3669.537598 97.101402 29673.353516 98.104713 6151.647949 98.697548 932.336243 99.08049 2032.209839 99.108398 874.09082 103.054359 12257.326172 103.32621 1052.235474 105.070084 5801.723633 106.065399 4077.888916 107.04937 6588.097656 107.085869 15438.404297 109.101517 34200.402344 110.104919 8276.373047 110.272087 964.322388 111.044235 1217.263794 111.080727 1478.895386 111.117226 15323.49707 112.084038 1074.811523 112.120407 5351.706055 113.000244 1258.28186 113.096458 1734.607422 117.982216 970.338928 118.086739 2031.342407 119.086075 10057.101562 120.081223 1562609.0 120.699257 1275.697876 121.06517 2162.42041 121.084518 132873.9375 121.101517 27303.185547 122.081406 954.309082 122.087791 992.254822 122.096786 1272.605957 122.104958 5863.722168 123.080811 2274.206543 123.117241 16142.464844 124.120605 2497.560059 125.096519 1962.03772 125.132774 1614.330078 131.049728 31058.185547 131.086182 2366.685547 132.053131 1742.761353 133.10173 4454.195312 135.081039 6653.011719 135.117386 21432.822266 135.784515 985.680115 136.089081 7785.533691 137.060715 1592.647827 137.091919 1763.049072 137.09668 10256.892578 137.133041 5989.854492 139.076233 2442.566406 139.11174 1175.862183 141.055313 1097.790527 141.127792 1130.335815 142.384201 962.550537 145.101608 2027.021729 146.878647 900.233948 147.116989 1960.023071 148.076477 1359.896851 149.023819 1002.518494 149.06015 33358.691406 149.096542 28978.488281 149.132721 9545.460938 150.06369 1415.690308 150.099792 8689.639648 150.136871 1479.771973 151.075562 11025.294922 151.112579 1125.25 151.148514 2220.665527 152.083755 1041.907959 156.102295 1699.762207 157.101532 1797.831299 159.117142 4755.436523 161.096741 1267.025146 161.133026 3617.743896 163.112091 16185.879883 163.148453 4429.083496 164.083649 115478.21875 164.115387 8851.59375 165.091492 395242.59375 166.086716 1118667.25 166.094437 124196.359375 167.070633 34940.890625 167.083832 3654.553955 167.089905 102335.71875 167.097229 23992.988281 168.074036 6002.288574 168.092514 2146.735352 168.101059 5327.28418 168.225983 1002.541382 169.026627 1879.307373 173.09729 1668.145386 173.133179 2243.390625 174.055756 3755.856934 175.112228 6855.193359 175.148636 1567.661133 176.115036 1654.123291 177.091614 16272.301758 177.128326 1141.776245 177.164856 1714.855347 178.094849 9053.405273 178.167419 1597.699341 178.809906 943.772217 179.107269 2382.397461 180.110153 1878.618164 181.086319 2045.912231 185.132889 1462.612793 187.112534 2461.129883 187.149399 1862.510498 189.091644 4002.349854 189.128326 8559.235352 190.130936 1794.338989 191.107544 16286.365234 191.134216 1303.735107 192.110687 7949.100098 193.086761 1223.282471 193.112 1232.508911 200.092728 6188.847168 201.12793 2209.992432 202.131836 1982.362793 203.107712 5927.186523 203.14357 1985.695068 204.110962 2033.681641 204.147171 1679.067993 205.122879 43946.179688 206.126251 15012.34668 207.102402 2442.637451 207.129593 4641.356445 208.105148 1090.453125 214.131119 1398.301514 215.143845 1814.525635 217.122742 1413.60144 219.138412 5268.130371 220.141968 1358.415527 221.145264 1105.747803 225.228317 994.664185 234.157562 1473.031982 244.651535 2254.56958 247.242691 5017.96875 261.184082 1382.250122 262.408813 1058.485229 265.253204 6207.824219 266.256012 1264.036011 284.241119 1871.361694 287.272522 1154.937866 289.21637 1406.498291 289.252563 965.591919 315.944214 1197.060303 368.587372 1067.232544 384.326324 9549.901367 385.330872 1655.492432 397.730865 1298.324951 412.287323 1488.591309 412.334869 1844.58313 413.342072 4749.994629 429.372162 15217.958008 430.33902 7649.84668 430.380859 124734.132812 431.384247 48888.175781 432.387268 2189.51001 447.348083 5141.29248 448.351166 1598.518799 END IONS BEGIN IONS TITLE=CCMSLIB00016341265 PEPMASS=430.333 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2463) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341265 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341265 SCANS=2860 54.36087 1906.030273 55.054913 2331.044189 57.070374 2754.077393 59.817936 1720.116699 67.054688 3297.117432 69.070267 8932.992188 71.086021 3812.70874 73.154861 2026.946167 75.57634 1959.739746 79.187515 2058.030518 81.070076 6177.799316 83.085777 7675.263672 85.101517 2879.608887 93.070053 3969.820312 95.085434 9084.740234 96.089111 2180.105469 97.101425 5219.358887 103.053947 2844.710938 107.085968 3434.608643 109.101532 7131.01709 120.08094 288255.78125 121.101128 6950.183105 123.116951 3236.098877 135.117203 5427.544922 137.132889 3200.592529 149.060074 6781.545898 149.096024 17412.521484 150.099884 9070.307617 165.09166 2904.451172 166.086502 239549.25 201.89888 2191.287109 212.221405 2076.721191 227.179169 2257.928711 228.663757 2721.625244 384.327057 4405.087402 389.211365 4348.918457 394.355408 7142.017578 412.32074 3341.45459 412.367798 5789.929199 430.334991 7778.408203 430.378784 6833.105469 432.681427 2703.36377 END IONS BEGIN IONS TITLE=CCMSLIB00016341266 PEPMASS=430.333 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2463) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341266 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341266 SCANS=2861 79.054504 4582.097168 81.070114 10281.370117 83.08577 8034.562988 87.017685 2463.050293 93.070007 7314.255859 95.080299 1823.434082 95.085686 7589.541992 97.101295 4934.661621 103.054413 12508.34375 107.049057 4806.956055 107.085716 2548.456299 109.101006 2656.707031 111.116341 1762.178467 120.080879 494851.125 121.101425 6136.183105 123.11721 1780.343994 125.702957 1786.353638 131.049408 13152.543945 135.117249 6241.103516 135.755768 1671.759644 141.65947 1831.850098 149.059708 7076.635742 149.096558 4204.519043 149.133011 1977.158569 150.372467 1760.46228 165.090988 3011.51416 166.086365 250044.890625 167.07016 7332.835938 168.073242 2883.165283 191.105804 1902.895264 195.747833 2026.285889 265.252655 3594.771973 267.157074 1916.819824 384.328186 3546.549316 401.590424 1995.66626 430.329102 5793.029785 END IONS BEGIN IONS TITLE=CCMSLIB00016341267 PEPMASS=430.333 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2464) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341267 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341267 SCANS=2862 70.031075 1676.140381 70.073257 2416.07251 71.086105 2396.600098 72.598312 1560.209961 79.054329 7123.649902 81.069946 38238.308594 82.073273 4269.560547 83.085571 12983.308594 84.088463 1976.667725 91.054222 2623.304688 92.463341 1701.584229 93.069885 14196.051758 95.04908 6129.43457 95.085518 24325.353516 96.088707 4510.871582 97.101227 6921.72168 103.05426 15683.579102 107.048958 3045.821045 107.085472 7390.070801 108.106567 2114.013916 109.101151 13274.074219 110.104675 3470.304443 111.116875 3594.070557 120.080688 498172.53125 121.101227 7161.433594 123.080025 3270.272705 123.116631 7170.687988 131.049149 12916.325195 135.080536 5096.554199 135.116638 6453.144531 136.815857 1828.295166 149.059509 8253.414062 149.095779 2492.0979 149.132385 4988.755859 151.063004 2698.104004 151.075317 52574.605469 152.078934 13845.682617 153.054031 3339.427979 163.074753 4755.057617 163.112137 2007.669556 163.308868 2011.84436 164.150681 2198.475342 165.054611 3294.105957 165.090698 7036.125488 166.086105 236846.171875 172.120621 2043.483276 189.090271 2452.963623 190.093521 2306.198486 191.10643 18806.070312 192.110214 11468.31543 203.106201 2231.029053 215.106888 2976.732666 265.254486 2286.635986 297.628998 2352.401611 343.161194 1865.534546 384.327484 2833.124512 412.329285 2516.53418 429.334137 11552.510742 430.339325 42686.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016341268 PEPMASS=430.333 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2464) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341268 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341268 SCANS=2863 56.96719 988.477295 58.073807 1186.406494 58.379311 1220.391968 61.83849 984.826965 64.116982 975.76001 69.070297 1567.226929 81.070137 2247.955078 83.085732 2016.504883 91.10775 1262.991211 101.202171 1083.799805 108.25013 1325.696533 109.101494 2223.269043 117.768349 1196.939575 120.081039 63584.445312 149.060318 1550.318848 151.075897 9152.325195 161.09671 1870.851807 166.086487 40429.664062 167.985062 1351.685791 175.112381 1997.528809 177.091629 5340.462402 189.127975 5446.516602 191.107422 15332.180664 192.111481 1701.208252 205.123138 8157.920898 269.128448 1355.903442 270.216766 1162.559204 272.989044 1281.751953 305.477936 1275.493652 315.663391 1375.692993 362.824371 1246.461304 END IONS BEGIN IONS TITLE=CCMSLIB00016341269 PEPMASS=430.333 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2468) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341269 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341269 SCANS=2864 70.065559 4451.194336 70.073761 4307.682129 71.08596 13202.24707 71.118011 2496.391846 72.419472 2014.332886 73.525742 1702.501465 77.038879 3162.355225 79.054466 19181.048828 81.070129 56594.597656 81.074661 3513.185059 82.073601 7082.484863 83.0495 2550.450439 83.085732 44871.085938 84.089081 4142.651367 85.101532 6712.112305 88.075966 1929.205933 90.841507 3590.994629 90.846977 5715.183105 91.054489 11475.202148 93.07 40689.453125 94.073448 3024.415039 95.049309 7714.503418 95.085655 62260.125 96.08905 9701.81543 97.064766 3208.835205 97.10125 25506.214844 98.10466 3620.042969 99.080528 3128.093994 103.054291 65423.398438 105.070053 7825.762207 107.049049 16676.728516 107.085838 19548.607422 108.088829 3266.249023 109.064766 2777.897217 109.101402 36546.230469 110.104752 5557.571777 111.044075 5750.682129 111.080193 3224.358643 111.116867 10078.823242 117.070541 2633.396484 119.085587 5381.231445 120.080917 2350728.0 121.065125 5726.661621 121.084473 5161.435059 121.101379 29193.519531 122.10482 2270.17334 123.04158 2653.293945 123.080299 5849.914062 123.117065 14818.490234 124.120079 2951.393555 125.095856 2959.36792 125.132637 2794.802734 131.049332 53720.535156 131.085449 5011.431152 133.10112 7415.790039 135.08049 19344.972656 135.11676 19725.189453 136.084167 5571.394531 137.059799 2717.815186 137.095963 4048.337646 137.132553 4375.783691 138.099869 3550.320801 139.074966 8695.517578 140.07933 4041.619385 141.938095 2163.738281 143.085571 2498.254883 145.101379 7609.290039 147.116943 7758.811523 148.075638 11542.870117 149.05986 38744.332031 149.096237 31844.017578 149.133224 12167.447266 150.099838 16334.206055 150.135345 2474.276123 151.075531 92731.140625 151.148788 2487.088379 152.078949 39796.292969 153.091476 3358.480957 159.11702 4952.793945 160.086075 1967.817749 161.06015 2336.364746 161.096161 15902.267578 161.132141 3852.040283 162.099457 9688.93457 163.074158 3546.760498 163.112656 13560.84082 163.147949 4671.69043 164.08374 10466.268555 164.115265 5237.187988 164.151917 2192.540771 165.091309 48523.417969 166.08638 1200320.875 167.070496 25195.898438 167.098938 2336.599854 168.073624 13272.753906 173.095245 5154.146973 174.09993 7573.185059 175.07579 2492.674561 175.112091 40677.90625 175.147736 2826.440918 176.083145 5222.473633 176.115509 26048.335938 177.091141 44005.945312 177.162567 2630.298096 178.094772 24999.191406 179.106384 2641.629395 180.108429 1836.630249 187.111816 6617.59668 188.114777 4162.994141 189.090683 4093.674316 189.127335 31273.494141 190.099197 3067.784912 190.13092 29041.337891 191.106857 152432.640625 192.110214 96235.71875 192.128021 3303.081055 202.130661 2219.736572 203.107422 3542.72876 203.142639 2595.97583 203.17691 2708.136475 204.110001 3106.2146 204.146729 3596.782471 205.122971 41777.488281 206.126022 35663.417969 207.100327 2415.325684 215.178757 2768.937256 220.139328 2926.557129 247.242462 3936.641846 265.252747 10652.854492 308.352783 2010.338501 315.582092 1941.352295 315.977692 2229.567627 318.167999 3209.550537 384.327667 26744.730469 412.324951 13753.797852 430.289337 37568.640625 430.336151 64798.144531 430.401917 135180.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016341270 PEPMASS=430.333 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2471) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341270 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341270 SCANS=2865 70.073486 2535.807861 79.05439 7749.353516 81.070061 29583.546875 82.07341 3443.987305 83.085579 11755.727539 86.119118 1351.177612 93.070099 8189.956543 93.813156 1714.699463 95.048988 4332.208008 95.085556 17736.097656 97.101074 6907.07666 97.106911 1815.144043 103.053947 11385.608398 105.069595 1829.006226 107.049332 3097.085693 107.08551 5477.878906 109.101479 8240.3125 111.116867 2526.474854 116.840561 1732.754761 120.080788 393941.40625 121.101158 7772.423828 123.080803 2884.429688 123.116882 4836.011719 131.049316 7810.518555 135.080399 4205.102539 135.11673 5548.173828 137.132751 2383.201416 147.11792 2179.115967 149.059814 6811.898926 149.132568 2113.407471 151.075302 40815.84375 152.078888 12532.364258 153.054855 4263.436035 163.074951 3908.973145 164.078232 2073.460693 165.091248 3534.325195 166.086166 201234.859375 173.580902 1868.873535 184.373352 1719.010864 190.094009 2416.576172 191.1064 16552.220703 192.110214 10563.923828 215.105347 2286.734619 223.309753 1715.043091 412.328064 2238.359131 429.337097 7664.231934 430.339417 44307.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016341271 PEPMASS=430.333 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2471) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341271 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341271 SCANS=2866 69.071434 93.0 79.056877 96.0 81.071518 258.0 83.086098 120.0 91.052299 76.0 93.071007 282.0 95.087128 289.0 103.054604 1094.0 104.056679 134.0 107.049194 331.0 107.084381 167.0 109.102303 236.0 118.066467 118.0 120.081306 33327.0 121.08461 3274.0 122.087372 157.0 123.115158 179.0 131.049622 952.0 132.051025 135.0 135.118103 483.0 149.059967 1616.0 149.135376 159.0 150.062195 143.0 153.125992 122.0 163.151688 111.0 166.08699 13051.0 167.09024 1048.0 168.092438 179.0 177.165237 82.0 247.244507 213.0 265.256042 253.0 384.318909 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341272 PEPMASS=430.334 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2473) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341272 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341272 SCANS=2867 80.948097 2451.912842 81.07016 3526.770264 83.085808 3746.578369 90.97673 15922.600586 95.085815 3434.067871 97.101311 2401.027588 103.054298 5120.949707 109.101524 1435.826904 115.099083 1221.748901 120.08091 127149.054688 124.457939 1213.453613 131.0495 2771.161377 141.01738 1520.750244 149.060028 1535.342529 151.075912 3188.765625 152.078903 1299.811523 158.964584 7580.22168 166.086411 69260.109375 166.745987 1340.652954 167.070282 4174.722168 168.072922 2502.054199 175.112518 1707.059082 176.116455 1420.063965 191.106979 4850.865234 192.110397 3053.058594 226.951599 8679.006836 311.295868 1478.097046 412.323242 1492.157593 430.33783 3365.458496 END IONS BEGIN IONS TITLE=CCMSLIB00016341273 PEPMASS=430.334 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2477) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341273 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341273 SCANS=2868 70.073555 18792.310547 71.085907 4392.219238 79.054474 5796.564941 81.070068 30938.423828 82.073456 10370.204102 83.085686 24192.640625 84.08902 6796.830566 85.101387 3619.734619 85.679161 1761.710327 91.054184 2914.954834 92.057343 1842.305054 93.07 11860.648438 94.073318 1973.793823 95.049133 3985.922363 95.085594 23071.472656 96.088829 6906.029785 96.960014 1695.084595 97.101112 10924.104492 98.104668 5703.967285 100.635178 1879.755859 102.133705 1515.867432 103.054291 9395.226562 105.069939 2613.130371 107.048889 3624.13916 107.085449 7719.724121 108.089317 3525.206299 109.101242 14875.266602 110.104691 6633.89502 111.116814 4960.009277 112.120468 4191.524902 119.085762 2252.32373 120.080856 369444.84375 121.101303 8272.112305 122.105003 3396.147949 123.080635 3228.217285 123.117126 6069.036621 124.020653 1783.720947 124.120438 3816.574219 125.133087 2272.883545 126.062363 1983.361206 131.049271 7212.95166 133.101837 2029.171509 135.080444 6080.625977 135.11673 5610.566895 136.084412 3304.112793 137.096115 7977.257324 138.099503 7667.020508 139.075668 2411.648926 139.102814 2060.32959 145.101135 3048.010742 149.05983 5908.208496 149.096619 8617.600586 149.132996 2828.599854 150.099854 9289.782227 150.135513 2480.648682 151.075378 34868.839844 151.102539 3441.144287 152.078888 11023.664062 153.054855 3874.95166 163.075363 4245.57666 163.111847 7575.25 163.148132 2574.182617 164.079681 2871.566895 164.115265 6413.019531 164.151871 2000.189453 165.091156 91940.984375 166.086426 141088.640625 166.09671 40527.609375 167.071899 8903.141602 167.09668 52751.894531 168.098801 7510.163574 173.096573 3125.1521 174.100632 2453.352783 175.112152 3148.742676 176.079147 2211.106689 177.090668 6126.614258 178.093872 7811.414062 179.09523 2484.816895 180.110672 2736.865479 187.111282 2555.607178 189.090805 3104.433594 190.095535 2522.093262 190.13179 2555.760742 191.106964 13419.217773 192.109894 14334.874023 193.112396 3565.20752 202.16687 1820.376343 203.106583 6129.443359 204.110229 7706.949219 205.121719 8269.029297 206.126556 12850.586914 207.128769 8841.794922 217.122192 2424.865479 220.140778 2759.113037 232.141708 3872.143555 246.159821 2173.810059 247.241318 2643.362793 384.327423 4754.919922 412.328186 3680.664307 426.521606 1901.89978 429.370789 10465.249023 430.334991 23753.990234 446.709808 1872.738892 END IONS BEGIN IONS TITLE=CCMSLIB00016341274 PEPMASS=430.334 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2478) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341274 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341274 SCANS=2869 70.073776 2645.089844 71.086029 5564.750488 71.116158 1740.652344 71.119705 2256.151855 72.089119 2818.328369 72.606567 1674.269775 74.096664 1890.525879 77.039139 1958.115479 79.054558 12431.763672 81.065361 2318.549805 81.07019 38566.261719 82.907486 1817.157837 83.085739 21928.039062 84.08905 2324.935547 85.065285 2916.10791 85.101585 2314.265137 86.096649 1819.08252 91.05452 7616.001465 93.070099 23457.619141 93.082825 1902.821167 94.073715 1999.992432 95.049263 5804.550293 95.085701 33376.609375 96.089073 3856.657715 97.065063 3244.311523 97.101364 19264.34375 103.054413 43936.019531 105.070259 5453.309082 106.189316 1846.638184 107.049088 8833.767578 107.085922 11742.224609 108.089157 1988.585938 109.065125 1767.546021 109.101379 17724.398438 110.104706 3463.709961 111.04422 2395.979736 111.08033 2266.625244 111.117058 5793.427246 119.085297 3233.208984 120.081039 1318941.0 121.064842 3436.999023 121.084335 2729.22998 121.101349 11247.302734 123.041893 2529.35791 123.081184 2817.594238 123.11718 6444.812012 131.049545 30979.8125 135.080658 10073.401367 135.117081 8339.336914 136.121429 2451.267822 137.059357 2349.91748 137.096909 2825.180908 137.132904 3263.508057 139.075821 6335.72168 147.117737 2567.227295 148.075928 6996.957031 149.059891 27289.205078 149.096252 13287.183594 149.132889 4487.035156 150.099869 6060.446289 151.075623 46814.910156 152.079239 21182.798828 159.080078 2180.267578 161.096497 8541.160156 162.100418 5076.203125 163.074997 1913.826294 163.111954 4358.967285 163.148636 3088.651367 164.083115 5696.044434 164.115479 1889.158081 165.054092 3357.7771 165.091385 20835.275391 166.086563 634173.125 167.070419 24905.986328 167.09874 1981.796021 168.073822 9520.219727 173.096649 2866.828125 174.099609 2017.500244 175.075699 2277.282471 175.11235 16916.796875 176.082611 2930.457764 176.115646 11894.041016 177.091003 17734.765625 178.095825 8944.15625 187.109726 2599.641602 189.090424 3886.635986 189.128098 13150.818359 190.097977 1863.438965 190.131012 11740.472656 191.106979 70927.25 192.110336 45800.960938 193.085312 2220.781738 203.107025 2256.401611 204.147369 2095.374512 205.087006 2136.716553 205.122971 23502.220703 206.126053 13983.296875 207.100449 3367.125732 209.079025 2593.446777 215.105911 1983.032959 220.105637 1853.256836 244.653717 4215.259277 247.241867 2869.560059 265.253082 5440.221191 283.114655 1892.219238 318.167816 3214.124023 349.110382 1870.17334 384.327301 15404.53418 412.325531 7688.498535 430.290649 21469.957031 430.337585 31843.201172 430.39325 2945.925293 END IONS BEGIN IONS TITLE=CCMSLIB00016341275 PEPMASS=430.335 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2484) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341275 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341275 SCANS=2870 70.073547 1466.667847 79.054512 1626.927856 81.070221 5224.077637 83.085739 4658.491699 85.064819 1348.5625 90.976746 11894.759766 93.070145 5038.038574 95.085739 6773.697266 97.101227 4399.349121 103.054283 6067.787598 107.08548 2405.752686 109.101273 3200.100098 110.9049 1347.550293 111.116882 2354.675781 115.67028 1424.417236 120.080963 197579.625 121.101006 2725.593506 123.116638 2853.686279 131.049423 5475.510254 150.099915 1720.532471 151.075623 4839.439941 158.964676 8263.398438 160.313614 1445.087646 165.091492 4408.856934 166.086304 99148.03125 167.070587 11002.710938 168.073761 3534.205078 191.107803 2203.432861 192.110825 1582.796143 226.952057 10676.625977 232.718658 1876.096436 306.288239 1383.548462 311.296204 1814.664185 327.043518 1750.028076 330.290619 1632.278809 344.449585 1515.04541 384.327789 3233.718018 430.286987 11259.708984 430.338531 4947.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016341276 PEPMASS=430.336 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2492) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341276 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341276 SCANS=2871 70.073563 1538.650879 71.08606 1812.210693 79.05471 1720.668335 80.948425 1414.218628 81.070267 3786.759277 82.095963 1303.439697 83.0858 3619.47876 90.976929 17003.896484 93.07016 2997.851074 95.085793 8285.243164 97.101143 3247.775146 100.810043 1247.332642 101.636139 1422.127686 103.054245 5561.006348 109.101509 4094.302734 120.081078 206624.609375 121.101585 2051.947998 123.116829 1476.588989 123.84697 1279.496948 131.049286 4566.280273 135.117584 2718.984619 148.075897 1913.644165 149.059952 3495.653809 149.096207 1829.894531 151.075638 9885.363281 152.078796 5182.51123 158.964691 6566.027344 162.099213 1897.605835 163.112564 2049.114746 166.086639 111204.648438 167.070267 7675.320312 168.074463 3396.633057 171.349884 1461.016968 175.11235 4122.126465 176.115433 1864.24646 177.091904 3640.749756 178.096039 2610.772705 184.932037 1465.174561 189.128143 3901.629883 190.13089 3134.788086 191.106873 15100.881836 192.110443 11408.851562 205.122665 3788.036377 206.124725 2916.278564 226.952377 9454.374023 229.851105 1493.365723 249.23024 1656.402954 257.127747 1700.403809 372.853424 1574.491699 384.326965 2265.160889 386.521423 1533.819946 430.338623 8377.912109 438.150482 1859.146362 END IONS BEGIN IONS TITLE=CCMSLIB00016341277 PEPMASS=430.336 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2495) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341277 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341277 SCANS=2872 70.065605 4456.199707 70.073685 7930.554199 71.049751 1850.290894 71.085884 9980.100586 72.081314 2558.781494 74.060356 2204.677002 74.096779 3122.934082 76.950951 1619.942871 77.038918 1837.845093 78.570908 1607.769165 79.054459 19399.166016 81.070183 59463.347656 82.073547 6569.625488 83.013176 1927.370483 83.085785 44104.46875 83.090469 3710.709717 84.081322 1735.779419 84.089142 2897.947021 85.065163 3435.033936 85.101418 4478.826172 88.075996 3265.286133 90.842079 2182.04541 90.846992 3906.967773 91.054161 11705.31543 93.070023 26380.214844 95.049347 8500.520508 95.085686 57424.742188 96.089043 7774.466309 97.065079 5261.085938 97.101372 25605.685547 98.104828 4189.748047 99.080452 2353.282471 103.054253 65593.242188 105.07 9232.485352 107.049049 17838.996094 107.085632 16723.990234 108.089012 2855.974121 109.064697 3108.763428 109.101418 32520.841797 110.104828 5777.909668 111.044243 5736.192383 111.08049 2038.228149 111.117188 10119.949219 113.095993 2179.918457 116.070679 4293.743164 117.070061 3851.720947 118.065132 2082.85498 119.085709 4421.768555 120.080933 2180483.5 121.065193 5175.772461 121.084396 6764.494141 121.101364 20749.537109 122.104416 3420.359863 122.946014 2208.423828 123.080605 5687.975586 123.117065 10412.551758 124.119652 3381.713623 131.049347 57545.113281 131.08551 3198.012451 133.101166 6061.177734 135.080444 12603.40332 135.116699 19538.443359 136.084412 7968.063477 136.120819 3497.207764 137.05954 4137.074707 137.096039 2789.751953 137.132462 6528.65332 138.066711 1739.217041 138.136765 2354.954102 139.075287 8993.30957 140.07959 2317.25708 143.085556 2494.518799 145.101456 6602.827148 147.116867 5979.711914 148.076279 11997.699219 148.120819 3929.395508 149.059875 35791.335938 149.096313 32504.917969 149.132843 9014.46582 150.100006 16743.0625 151.075577 82136.921875 151.147781 1867.785522 152.078979 34503.597656 153.090546 2757.07666 159.117172 4019.654053 160.085922 2233.032959 160.120728 2816.958008 161.096313 12826.212891 161.13298 4370.072754 162.067703 2493.620361 162.099899 11369.889648 163.07634 2831.834229 163.111969 8454.563477 163.148483 3389.898926 164.083145 7913.775879 164.115143 6115.03125 165.091446 50563.445312 165.164276 2892.514404 166.086426 1171795.75 167.070328 25766.529297 167.088852 3252.302979 167.097443 3055.89502 168.074005 10744.428711 168.098907 2223.67627 173.096222 8049.627441 174.100433 7419.356445 175.112106 31877.439453 175.146667 2678.773193 176.082596 5840.246582 176.115723 26944.574219 177.091171 32392.517578 178.094986 22180.277344 179.107132 2154.510498 180.110016 3577.4646 180.897858 1897.066528 187.111618 6768.092773 188.114716 3449.192871 189.090805 3273.493896 189.127625 30937.675781 189.163605 2623.963867 190.098923 1951.113647 190.130783 20090.474609 191.106812 127886.328125 192.110275 90347.851562 193.086044 3252.070068 203.107574 3242.626465 204.111542 1990.380737 204.14653 3699.172607 205.122757 37273.4375 206.126251 30521.949219 207.100784 2926.553223 214.424438 2086.763428 219.13768 3593.531738 220.13916 2667.803223 222.120926 2683.966797 231.139709 2135.341309 244.650833 2997.649902 247.241867 3059.672363 265.25177 9945.920898 318.166443 4262.700195 384.327698 20347.691406 412.326935 10576.262695 412.39151 2635.009033 430.290192 36674.59375 430.337494 57264.320312 430.402618 121519.109375 431.291534 2859.847412 447.347107 3292.297363 END IONS BEGIN IONS TITLE=CCMSLIB00016341278 PEPMASS=430.336 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2502) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341278 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341278 SCANS=2873 72.672928 1435.120361 80.057655 1334.343384 81.070244 5098.643555 82.708893 1420.15979 83.085762 4799.989258 88.885307 1340.512695 90.976845 13431.641602 93.070099 4045.767334 95.085648 4665.160156 97.101578 2573.573486 97.340538 1417.843506 103.054398 5936.268066 107.086205 1877.96106 109.101616 5017.111328 120.081039 191993.15625 121.101463 1608.390137 123.080376 1404.833984 131.049911 3417.203857 132.779449 1243.24292 135.080536 1523.125 141.18663 1316.368408 149.059738 1828.139038 151.07605 11298.0625 152.079224 4448.643066 158.964523 6209.569336 162.100357 1526.904297 166.086624 100114.757812 167.070847 7653.382324 168.074173 2720.488037 175.11232 5373.606934 176.115814 2847.915771 177.09166 5392.42334 178.095383 1924.950195 184.986633 1461.387085 189.127747 4077.631348 190.131363 3023.795898 191.106979 16997.878906 192.110687 12722.725586 205.122864 5664.555664 206.125504 3040.420654 226.951477 7887.899902 374.473297 1535.313477 384.327637 3074.994141 430.33902 9330.963867 END IONS BEGIN IONS TITLE=CCMSLIB00016341279 PEPMASS=430.337 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2504) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341279 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341279 SCANS=2874 70.073647 2527.377441 71.086044 4059.519531 79.054794 4172.100586 81.070198 14528.692383 82.073952 1784.491699 83.085815 11847.368164 84.089302 3041.416016 85.101479 1571.598022 85.427284 1597.723755 86.597282 1391.824097 90.976845 7356.467285 91.054489 2169.751709 93.070175 8792.374023 95.049042 2401.145752 95.085686 16504.056641 96.08918 2422.08252 97.101814 7739.09082 103.05439 12261.648438 105.070099 2945.947998 107.049423 3331.890869 107.085533 4385.883789 109.101448 8819.374023 110.950577 1615.301025 111.043915 3713.295898 111.080513 1989.844727 111.11689 4442.671875 117.070244 1356.841309 119.085854 1841.109863 120.081047 445572.28125 121.101357 8712.664062 122.702255 1478.907593 123.042007 3847.902832 123.080872 4015.239746 123.116966 5335.322266 124.119774 2183.82959 131.049408 11608.59375 133.101425 2618.933594 135.080566 7519.628906 135.116653 3572.908691 136.084274 1914.158569 137.059921 1659.249023 137.133133 1868.476562 139.075729 4545.514648 146.10495 1779.281616 149.059601 9098.404297 149.096344 10650.963867 149.132629 1603.198608 150.099548 3130.013672 151.075806 42805.039062 152.079071 22737.076172 159.080353 2214.151855 161.096359 8842.666016 162.099976 5094.056641 163.112289 5078.514648 164.115448 5520.867676 165.091217 6973.025391 166.086517 230214.984375 167.070511 13326.524414 168.073654 7579.180176 173.096436 2781.775146 174.100266 3355.480225 175.076385 1948.899048 175.111954 18343.414062 176.083664 4312.250977 176.115494 14649.946289 177.091263 26219.841797 178.095154 11229.567383 187.111938 2267.086426 188.114655 3087.222168 189.127594 13844.088867 190.130997 13716.020508 191.107025 76118.195312 192.110275 52997.078125 203.14415 2655.440674 205.122574 19507.064453 206.125977 18495.564453 208.104645 1781.608032 216.304779 1576.571655 226.951553 2904.442383 265.252686 2621.548828 282.730682 1622.102051 340.907257 1593.784546 384.329315 7660.276855 412.329559 9098.238281 430.337921 30592.238281 431.188446 1790.994629 END IONS BEGIN IONS TITLE=CCMSLIB00016341280 PEPMASS=430.337 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:1 (delta mass:264.2509) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-22,25H,2-15,23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=HAIIXJOVZCLFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341280 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341280 SCANS=2875 70.073685 1722.680542 80.948257 1875.331665 81.07016 5393.16748 83.085892 3738.55249 84.089066 1495.612183 90.976799 14592.044922 93.070068 4022.862549 95.08567 4632.541992 97.046349 1392.717163 97.101654 2143.554688 103.054153 2409.291504 109.101456 1530.987305 111.116959 1696.743896 119.085892 1770.744507 120.080956 125167.515625 121.101646 1792.638428 123.117218 2172.0271 131.049561 3228.647217 137.059204 1520.251099 148.075806 2949.325195 149.060272 4151.55127 149.09668 2924.671387 151.075912 5876.041016 152.079346 2211.992432 158.964371 6749.457031 164.083725 2004.96875 165.091583 4356.748047 166.086273 63669.863281 167.070572 8580.657227 167.09816 1240.494629 168.07373 5169.705078 175.111984 1433.61792 177.090851 2657.091553 177.882965 1748.241821 178.094666 1405.061157 189.128555 1506.94873 190.094147 1549.094971 191.106964 5256.416992 192.109512 3599.717041 205.122681 1689.534546 206.1259 1423.051147 226.951599 7522.941406 273.321686 1654.838135 311.295715 1859.64624 337.908295 1911.489258 373.434967 1473.053589 430.288696 11411.896484 430.339752 6176.452148 450.988586 1495.081299 454.217743 1550.257324 END IONS BEGIN IONS TITLE=CCMSLIB00016341281 PEPMASS=432.346 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:0 (delta mass:266.2602) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=PHZQULSGYVCYNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341281 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341281 SCANS=2876 54.191753 2945.775391 55.054901 21265.232422 57.034248 37219.527344 57.070568 45094.273438 67.05484 65050.492188 69.070457 21558.798828 70.235641 8251.623047 70.239677 13312.180664 71.086082 23098.052734 79.054611 32360.101562 81.07032 84448.984375 83.08606 7424.48291 85.065582 3997.265625 85.101669 4501.779785 85.642349 3493.113525 86.096924 16949.130859 89.236801 3045.074951 91.054832 24434.113281 92.058479 2793.391357 93.070084 24489.123047 95.04982 4208.969238 95.085854 69568.890625 96.089203 3392.176758 97.065002 3045.364746 97.101303 7514.886719 98.984375 5247.450684 103.054413 20135.863281 105.070229 14038.388672 107.049171 3737.332275 107.085693 15020.673828 109.06546 3298.344727 109.101219 32648.503906 111.081017 3623.253174 111.11689 3632.818115 112.117157 3154.180664 112.999977 596825.5625 119.085335 10870.345703 120.080826 670883.8125 121.065109 6209.474121 121.084091 56287.90625 121.101753 5125.849121 122.023323 3587.577393 123.116737 7097.194824 125.000008 4909.17041 131.009979 3805.159912 131.049042 14698.332031 133.1008 7562.935059 135.117035 6929.432617 147.11673 7119.109375 149.060074 7186.72998 151.073959 4161.494141 155.010208 5560.957031 161.132568 4011.831787 163.14856 3882.946289 165.090851 4136.253906 166.071533 5653.916992 166.086029 332851.0625 167.089676 31069.199219 169.025848 608871.5 170.029587 29203.410156 171.030991 3516.306396 184.07338 42687.398438 188.092117 4123.878906 188.107574 27170.253906 203.117889 18575.867188 214.12207 4093.710205 216.139999 29352.089844 231.148743 19814.15625 245.226288 20045.65625 263.236481 40369.996094 264.240234 3237.611816 264.267761 3552.936279 293.702087 3684.295166 333.159668 7333.471191 349.190186 5296.001953 374.106171 4068.676514 375.207184 26560.339844 388.120941 3837.508545 399.112579 6121.883789 400.120575 5091.909668 401.131042 56900.59375 402.132294 13626.370117 403.135956 3998.524658 406.099091 6270.206543 415.146729 364404.75 416.151184 149028.5625 417.151947 32640.224609 417.253632 13599.080078 418.259766 3572.533691 431.178101 997724.25 432.181366 300189.78125 432.312927 7340.077637 433.181183 89336.1875 433.283295 101922.1875 434.182373 4287.700684 434.286804 21787.189453 END IONS BEGIN IONS TITLE=CCMSLIB00016341282 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:0 (delta mass:266.2609) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=PHZQULSGYVCYNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341282 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341282 SCANS=2877 52.368404 613.679565 52.898209 644.539429 53.541607 627.149414 55.054829 4059.594971 56.091499 585.927734 56.40818 694.734192 57.070412 9036.639648 64.48365 838.312256 67.05471 4011.012695 69.011269 656.83136 69.070236 9134.229492 69.080109 735.619934 70.095917 721.050476 71.08593 6252.144531 79.054497 1652.025269 80.53289 730.921265 81.070137 11123.34375 83.085716 8323.793945 85.064934 1180.139648 85.101425 5698.012695 90.691414 735.841309 91.054451 2931.028809 93.070107 6990.209961 95.085754 10685.458008 96.088898 1226.005371 97.064888 890.730896 97.101219 5618.01709 99.04425 978.321411 103.054436 1795.568359 103.260376 820.207642 105.070183 3373.547852 105.967377 722.956848 107.049438 1314.849976 107.085846 4360.50293 108.667328 834.739502 109.065483 1187.137573 109.101486 9200.962891 111.080841 1100.060791 111.117287 3305.012695 113.000237 7530.284668 119.086067 11368.314453 120.081261 179685.890625 121.078354 1072.710815 121.08007 962.3927 121.084572 17469.617188 121.101852 5581.680176 123.080917 1121.789307 123.117355 3450.13208 125.060326 959.609924 126.022476 21339.341797 131.049896 5034.941895 131.086243 1035.245483 133.101837 1847.500977 135.081146 1503.102051 135.117401 4088.45752 136.120712 951.711304 137.096954 1441.68689 137.132996 919.422485 139.112656 1120.165405 143.086075 1859.179077 145.101654 1906.159668 147.081024 1667.934082 147.11731 878.920105 148.076248 1225.761719 149.06015 5230.519531 149.09642 1148.255615 149.133133 1307.661377 151.075699 9493.938477 152.079315 1229.829834 153.055176 3391.873047 155.070648 12341.724609 157.101379 1141.002563 159.117203 4041.75415 161.096451 746.981873 163.111908 845.334656 163.148575 893.391968 164.083832 818.40802 165.091492 13154.670898 166.086731 157554.921875 166.094254 9414.446289 167.070633 6864.272949 167.090073 15093.061523 167.096817 2363.229248 168.073975 1313.69104 169.026505 20365.238281 169.086243 3392.015137 169.101181 1260.576416 173.096344 1078.473633 173.13356 1068.280762 175.112198 1034.65625 177.128387 945.932373 177.75235 781.494873 179.107468 899.099731 183.117416 1425.16748 185.133087 1271.688477 187.11261 1067.049438 191.107391 958.663086 193.123367 1146.398193 198.369003 887.445862 199.149506 898.186279 203.107574 1121.347412 205.123352 1748.199585 207.138885 1036.098511 209.13295 795.313782 221.153809 782.578674 271.866272 823.661621 272.167786 761.599915 371.970734 937.380737 414.349701 1384.925903 415.357605 56930.425781 416.361053 10630.185547 418.535217 1004.663208 424.229187 1106.181152 433.368225 19644.986328 434.251434 1157.254639 434.370667 1627.12207 END IONS BEGIN IONS TITLE=CCMSLIB00016341283 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:0 (delta mass:266.261) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=PHZQULSGYVCYNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341283 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341283 SCANS=2878 50.769512 1168.042969 54.888054 1192.368896 57.070297 11670.248047 67.054581 5195.259766 67.669449 1124.410645 69.070168 4063.921143 71.085785 13658.104492 81.069862 9273.305664 83.085579 4986.666016 85.10112 8244.242188 93.762085 1364.869507 95.085564 11199.499023 97.101143 4463.835938 103.054146 5681.78418 107.04866 1590.970581 109.101387 3916.459473 111.814972 1486.74353 120.080727 540595.75 123.117035 2573.486572 131.049133 10419.21875 131.252014 1386.328735 138.054871 21324.9375 149.059647 11009.314453 153.78891 1491.318604 159.47963 1449.258301 166.049835 236004.375 166.086212 377332.28125 168.065506 3126.240967 244.639572 1833.260376 244.662888 1838.224365 250.108871 1661.29126 266.570496 1678.015747 386.344818 2128.212158 414.338196 1812.396484 432.344208 10899.667969 447.353821 1843.002563 454.887512 1646.12854 END IONS BEGIN IONS TITLE=CCMSLIB00016341284 PEPMASS=432.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:0 (delta mass:266.2615) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=PHZQULSGYVCYNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341284 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341284 SCANS=2879 71.085884 116800.421875 71.118156 3451.055176 74.096596 6654.837402 77.038712 8643.700195 79.054268 20877.316406 81.070137 89856.164062 83.085709 44911.253906 85.096733 6715.251465 85.101372 71687.789062 90.846291 7336.107422 91.054138 31099.238281 93.069939 67671.859375 95.049194 16302.962891 95.085594 133179.09375 97.101227 38854.972656 99.240486 3742.453369 103.05426 249372.78125 105.07061 4136.208008 107.049049 58933.109375 107.085655 6409.630371 109.101402 55670.320312 111.116951 18614.339844 111.883179 4375.375 118.065071 8967.463867 120.080872 7994507.0 121.064819 7928.833984 121.084442 4784.309082 123.080879 4644.773926 123.116905 25349.833984 125.132622 6102.081055 131.049301 187583.359375 137.132874 8537.366211 148.075882 15388.210938 149.059784 140054.5625 151.075562 61149.054688 152.079163 19771.808594 152.107483 4323.125977 163.112122 4485.518555 164.083191 20868.482422 165.091431 7326.435059 166.086426 3900767.0 168.102859 6195.903809 189.090805 8168.602051 190.085999 6381.822266 191.106598 58589.738281 267.26828 9541.611328 386.341522 14240.746094 414.343018 5813.407715 432.351959 44963.222656 END IONS BEGIN IONS TITLE=CCMSLIB00016341285 PEPMASS=432.35 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C18:0 (delta mass:266.2637) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=PHZQULSGYVCYNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341285 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341285 SCANS=2880 55.054661 6325.833496 56.100571 1198.133545 57.070415 13586.638672 62.060452 10638.642578 66.594719 1122.976929 67.054489 6082.80127 69.03373 2429.618408 69.067314 1322.104492 69.070259 21541.798828 70.065681 1445.081787 71.049248 2533.009033 71.085571 7934.586914 76.085648 1228.455078 79.054283 5292.374023 80.677193 1234.438599 81.070053 30934.347656 83.08551 9999.361328 85.064674 2127.404541 85.101143 5436.140625 89.059731 12893.87207 91.054222 5240.86084 93.07 20335.03125 95.048805 1545.951904 95.080452 1448.036255 95.085556 31243.513672 96.088509 1547.516113 97.064484 2232.422607 97.101143 11051.061523 99.044029 3328.814209 100.270584 1470.543945 105.07003 11443.763672 107.085625 19199.449219 109.06459 1529.373047 109.101074 25279.248047 111.04393 2209.95752 111.080421 2956.563965 111.116653 2858.244385 113.573738 1360.769531 119.077705 2380.410156 119.085587 53719.527344 120.080841 138698.234375 120.088722 5034.361816 121.083977 1581.410034 121.101189 20222.914062 123.08033 2891.347656 123.116905 9936.020508 125.095695 2155.554932 126.0998 1580.225098 131.048691 1671.586426 131.084946 6577.385254 133.085373 5985.914062 133.101349 16267.682617 135.080215 14389.689453 135.116714 10501.189453 137.095779 1871.733398 137.132126 3078.660889 139.110886 1949.10791 143.085541 2685.890869 145.101227 11752.384766 147.06691 1569.690186 147.079834 9796.09668 147.116501 9212.321289 149.059372 1576.637939 149.095581 5141.000977 149.131866 7615.408691 150.067551 16720.824219 150.126968 2328.324463 151.075485 118556.53125 152.080811 8967.732422 157.101105 6202.26709 159.116333 9038.352539 161.132095 7090.036621 163.112061 1743.851318 163.147385 8883.554688 164.082901 3040.206543 165.091049 10581.008789 166.049973 21691.921875 166.086304 103794.796875 167.069382 8064.884766 169.100876 2090.695312 171.116287 2807.721191 173.09343 1449.423218 173.13269 9374.59375 175.074158 1608.892944 175.14827 5073.416992 177.090576 12196.541016 177.125671 1469.413086 183.115768 3161.540527 184.33493 1586.377441 185.13208 2045.643433 187.146652 2079.399658 189.08992 3291.775146 189.163452 3164.189697 190.093124 1490.125 191.106659 36255.097656 194.116364 2121.029541 195.117371 1620.880249 198.139938 2621.804932 199.148041 5037.699219 201.162903 2733.435303 205.121292 8589.079102 217.12236 1922.501587 217.194839 1389.897217 231.136826 1687.37854 246.073242 1464.954956 275.271362 2809.855225 284.293274 2208.710449 384.011993 1424.697632 386.234009 1442.198853 386.340424 5385.688965 413.3414 2695.086182 414.345245 26976.734375 415.348297 1867.167969 431.364014 22509.601562 432.356476 89751.625 433.320068 7971.160645 433.368317 11781.536133 447.343689 7277.711914 448.344086 2398.663086 END IONS BEGIN IONS TITLE=CCMSLIB00016341286 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C20:0 (delta mass:294.2926) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) INCHIAUX=LHWBDOOYCJHPPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341286 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341286 SCANS=2881 51.774033 7764.326172 53.760948 3248.74292 55.055153 7143.066895 57.070904 65947.695312 58.976017 3433.890625 67.055061 16716.869141 68.551552 3730.585205 69.070656 4360.624512 71.086472 62464.554688 81.070587 18669.224609 83.086334 8416.479492 85.101906 38736.417969 89.060226 7766.438965 91.05481 27769.119141 93.070671 65650.898438 95.049881 4657.203125 95.086067 21664.21875 97.101631 5129.278809 103.05497 32454.966797 109.02874 3841.257324 109.101677 6251.184082 111.116554 4113.396973 118.472374 4310.176758 121.06517 1957046.0 136.076263 4298.987305 138.091553 365833.40625 246.734543 4165.968262 299.51535 4229.524414 312.327332 5513.145508 338.341064 5347.919434 415.255768 5547.39209 432.384033 646969.125 440.593628 4144.300293 445.644226 5357.345703 END IONS BEGIN IONS TITLE=CCMSLIB00016341287 PEPMASS=433.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C18:4 (delta mass:258.1976) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC=CC=CC=CC=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C24H40N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(29)28-21(23(30)31)18-17-20-27-24(25)26/h10-16,19,21H,2-9,17-18,20H2,1H3,(H,28,29)(H,30,31)(H4,25,26,27) INCHIAUX=OEMABOHMBIYVTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341287 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341287 SCANS=2882 55.054688 2867.37915 57.033882 2485.505127 57.070328 1864.782349 59.060913 1995.866211 60.055958 14981.134766 60.081093 5781.50293 60.522171 1210.922974 62.836628 1038.779419 64.421417 1302.761597 67.054535 20328.337891 69.033752 1995.174561 69.070137 8079.648926 70.065376 87228.335938 71.049332 5445.450195 72.080963 10000.546875 73.68856 1269.975342 74.023705 1796.239014 79.054321 18783.810547 81.033554 2992.341797 81.07003 23378.121094 83.049095 1846.515991 83.085495 2701.708984 85.024002 1593.848755 85.028519 18054.171875 87.043694 1930.569336 88.075935 2128.858643 89.059608 16478.09375 91.054169 19158.857422 93.06987 21107.037109 95.049019 2359.235596 95.060555 2364.830811 95.085449 21984.958984 97.064697 1957.517212 97.075951 6684.500488 97.10096 2521.04834 99.043694 1537.244507 105.069908 21466.316406 107.04892 5405.351562 107.085526 14160.148438 109.101128 11691.496094 111.044151 1631.400024 111.080299 1332.946533 112.086868 37308.492188 113.070969 3114.494873 114.102707 17775.216797 115.086555 35042.441406 116.062912 1822.098267 116.070587 46074.5625 117.069542 13300.991211 119.085541 61945.753906 120.088989 11228.011719 121.064682 2724.151855 121.101295 15223.21875 123.116196 2248.912842 126.022026 11556.253906 129.05452 2767.158936 129.069458 5628.457031 130.049255 1962.783569 130.097382 13375.105469 131.085388 12639.958984 133.065201 1720.975098 133.085739 8474.152344 133.101562 14693.395508 135.080063 17517.060547 135.116516 5789.14209 136.083664 3373.831055 137.04512 9719.182617 137.059708 2657.232666 137.096268 1607.762451 143.085419 8465.972656 144.101669 1844.957031 145.100739 8385.963867 147.116486 9791.630859 149.095154 1591.090698 149.132248 2780.482666 151.112518 1394.138306 155.08696 1667.948975 157.10054 6440.532227 158.092453 84386.617188 159.116623 11565.791992 161.096039 2054.271484 161.132416 10773.832031 163.111023 2562.615967 164.036545 1920.52478 167.063995 2081.210938 169.100647 2618.5354 170.174667 1571.599487 171.117493 10944.852539 173.131882 5843.341797 175.119034 61401.609375 175.147797 7127.569824 177.111618 1917.430176 177.126358 1760.859497 183.116425 2310.05249 185.132919 5527.244141 187.148575 2559.362305 199.11142 2021.406372 199.147919 6420.591309 213.162552 1846.149048 241.195251 1768.704956 253.074783 2361.216064 254.08403 1727.524414 259.205139 1492.312134 276.905762 1646.129639 307.075043 1764.13855 309.221558 2281.931152 355.269409 1644.191406 373.284515 2969.478027 374.267731 12974.117188 415.308533 6149.472168 416.290436 13506.336914 432.242889 17464.134766 432.307587 85155.429688 433.255768 38475.898438 433.31546 394834.3125 434.3172 33093.125 447.341858 2961.469238 END IONS BEGIN IONS TITLE=CCMSLIB00016341288 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C20:4 (delta mass:286.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C26H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(29)28-24(26(30)31)21-19-20-23-27/h12-18,22,24H,2-11,19-21,23,27H2,1H3,(H,28,29)(H,30,31) INCHIAUX=DUQDACBKRMUTKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341288 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341288 SCANS=2883 54.525349 2320.141113 55.01841 2997.774658 55.054764 19842.035156 56.049946 34645.613281 57.070343 23144.232422 60.825714 2320.5271 62.782398 2982.156494 65.840157 2261.077881 66.881729 2302.126465 67.054535 95558.390625 67.05809 3594.077637 68.057991 2129.605469 69.033638 4604.371094 69.070168 44755.976562 71.085823 5859.001953 74.023819 10567.287109 75.026573 4759.584961 79.054398 77039.859375 81.069977 112584.53125 82.065109 9687.923828 83.049057 3985.56958 83.08577 18638.820312 84.080864 2246288.5 85.06485 24063.828125 85.084183 49680.480469 85.101189 14429.19043 86.096336 11608.373047 89.05954 11934.831055 91.054199 115238.148438 93.069862 105757.179688 95.049088 5305.213867 95.085556 93060.820312 97.06459 15792.270508 97.101082 3682.030762 98.060867 2311.828369 101.1073 69324.320312 102.091179 16264.49707 105.069855 102197.15625 107.085541 67897.242188 109.101181 39690.164062 111.080124 3002.5896 111.091705 10552.52832 112.075691 12865.773438 117.069839 42647.089844 119.085556 210931.578125 120.08886 16584.929688 121.101089 67318.085938 122.104614 3428.296143 123.080727 4112.183594 123.116814 12190.445312 125.095833 3537.253906 128.070557 116530.117188 129.102203 1236381.875 130.086273 1026759.875 130.105698 37330.148438 131.084747 45366.574219 133.086197 3431.933105 133.101059 109506.335938 135.080307 40711.691406 135.116486 22625.673828 136.083633 4464.166992 137.096191 4022.088135 137.133057 4034.784424 140.037384 3297.564697 143.085449 22200.630859 145.101303 41315.960938 147.112717 600700.9375 148.116104 14272.84375 149.02681 3072.917236 149.09642 20099.259766 149.132904 5389.536133 157.101395 29213.703125 159.076447 12934.259766 159.117096 22925.96875 161.095779 15680.366211 161.132019 33370.308594 163.111603 12100.882812 163.147507 11852.680664 166.053467 43604.917969 171.116913 41304.683594 173.132339 16066.003906 175.111969 17289.275391 175.148071 26348.410156 177.162521 3585.653076 185.13266 31511.839844 187.147964 5812.650879 189.126312 9689.728516 189.163254 30467.222656 190.083725 3705.986328 191.179184 6204.700684 195.113373 3911.905273 199.14798 19805.736328 201.163254 4619.644043 203.14241 2828.973145 203.179474 105200.351562 204.18248 2988.228516 213.164062 5068.056641 223.074692 4213.583984 227.177917 3101.142822 245.226608 12772.169922 259.205231 2957.546387 259.241333 5637.570312 268.583252 3342.552734 269.2258 28317.892578 270.229126 2776.383789 272.431915 2804.477783 287.237061 43018.472656 288.240601 3636.937988 370.309601 13907.993164 397.320557 16469.6875 415.331207 19601.632812 416.316437 11613.81543 428.801483 2942.750977 433.34259 1087876.375 434.287659 36535.875 434.345459 146969.296875 434.784332 3057.237305 447.343567 4066.256104 END IONS BEGIN IONS TITLE=CCMSLIB00016341289 PEPMASS=434.288 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C20:4 (delta mass:286.228) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C25H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)26-22(25(30)31)20-21-24(28)29/h12-19,22H,2-11,20-21H2,1H3,(H,26,27)(H,28,29)(H,30,31) INCHIAUX=XNCMPBURULDEEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341289 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341289 SCANS=2884 79.054794 164934.796875 80.058617 7838.990723 81.034622 9861.485352 81.06588 13491.947266 81.070419 355655.78125 82.074257 16887.095703 83.049736 38232.933594 83.086006 91962.414062 84.040138 26987.824219 84.044899 643513.25 85.029366 9882.084961 85.048195 41324.566406 85.065285 77184.101562 85.101791 36224.6875 87.045052 5190.600586 87.296478 4457.180176 91.054672 264953.21875 92.058495 19468.251953 93.070282 248347.984375 94.066284 4238.376953 94.073555 30320.830078 95.049675 41300.035156 95.085922 385450.59375 96.08976 22878.646484 97.065079 73292.414062 97.101547 99580.875 98.698662 4364.597656 99.044807 6138.633301 99.080811 81711.734375 102.055283 466037.6875 103.059387 25010.707031 104.252998 4104.087402 105.07016 272950.09375 106.073723 10679.475586 107.049667 17973.046875 107.085823 207082.984375 108.089691 19692.779297 109.014008 6495.769043 109.065468 26322.466797 109.101372 197069.671875 110.105072 16998.712891 111.08062 54719.0625 111.116951 10388.953125 113.096214 32076.845703 116.070946 6973.576172 116.143326 5228.613281 117.069962 118721.546875 117.077263 6058.227051 118.073601 8895.52832 119.085663 338213.96875 120.080948 8791.388672 120.089333 39768.875 120.668068 4212.254883 121.031548 8349.980469 121.065109 22848.884766 121.101265 245594.515625 122.105042 19861.302734 123.080475 51579.945312 123.116806 75317.859375 124.075935 5904.148438 124.120415 9626.647461 125.059494 5579.602051 125.09613 82712.679688 127.075523 6241.086426 127.11216 20947.925781 129.070023 56714.476562 130.049911 947065.875 131.053497 42509.992188 131.075775 9358.837891 131.085556 223747.59375 132.053513 4226.331055 132.089111 15485.482422 133.064713 5695.158203 133.101105 307659.6875 134.104462 43073.390625 135.080414 61617.046875 135.116806 143443.46875 136.083771 8851.626953 136.12001 9553.974609 137.045639 4949.200195 137.096054 56097.492188 137.132416 37119.199219 139.075317 10907.427734 139.111435 60442.382812 140.068192 138098.265625 140.106094 6484.104492 141.070709 8534.560547 141.090561 7340.578125 141.128098 10961.927734 143.085571 80811.40625 144.088379 5524.570801 145.101044 146625.296875 146.104401 10900.644531 147.080215 24685.597656 147.116653 171389.15625 148.060303 1246354.75 148.119843 16823.269531 149.064041 84382.476562 149.096024 84239.210938 149.132324 72213.5 150.137024 5746.888672 151.075256 6125.567871 151.111877 52810.957031 151.147491 21674.654297 152.106461 6128.298828 153.090591 10489.519531 153.127243 18693.929688 154.048355 5991.329102 154.084122 5753.167969 154.121857 17344.314453 155.019699 6299.689941 155.031464 154021.828125 155.085693 5689.09082 155.106079 23320.347656 157.100937 100451.5625 158.104706 10578.890625 159.080597 5032.751953 159.116653 93763.328125 160.119904 5236.509766 161.096497 40279.785156 161.132416 121544.5625 162.135925 9872.203125 163.111755 64781.917969 163.147858 55526.867188 165.090454 8148.784668 165.126877 10933.740234 165.163513 9340.680664 166.085953 8729.248047 167.142639 7471.004883 168.065201 9613.006836 169.100113 10545.701172 170.042404 7161.330566 171.04538 5193.440918 171.10199 9025.37793 171.116333 158055.265625 172.119354 25462.853516 172.132751 5713.553223 173.116394 20197.966797 173.131927 71871.554688 174.135941 6053.844238 175.111557 51491.957031 175.147949 120439.125 176.114441 7293.483887 176.15097 17742.556641 177.127472 42618.792969 177.163834 63620.40625 178.123398 4967.689941 178.166718 6061.038086 179.14212 20784.871094 181.121063 9081.114258 181.157379 6820.166016 182.079422 4968.921387 183.062698 42234.691406 183.075943 5590.640137 183.115799 9062.249023 185.117477 5079.709473 185.132431 128880.195312 186.134521 20536.744141 187.111023 5571.818359 187.14772 66034.796875 188.150146 6350.660645 189.110947 27967.505859 189.126526 41709.804688 189.163574 138802.28125 190.129791 4792.566406 190.16568 17422.886719 191.142059 17127.009766 191.179092 32529.130859 192.18161 6398.343262 193.121368 9534.163086 195.098267 22954.667969 195.136963 8407.274414 198.075333 5644.280273 199.1483 81669.195312 200.151794 8853.711914 200.237076 573168.5625 201.164108 51221.34375 201.239166 25073.103516 203.141693 28740.589844 203.17926 222249.203125 204.102112 6054.825195 204.183365 44662.464844 205.157364 22984.234375 205.193451 9135.770508 207.173248 6327.983887 209.152054 7831.399414 211.094208 40030.421875 213.163483 39211.9375 214.069626 6478.804688 215.17955 13096.508789 217.156952 5513.604492 217.193634 22905.525391 219.173035 16266.467773 221.112778 18153.355469 223.166153 4836.747559 227.178116 19057.525391 231.172958 6039.191406 231.208817 7788.493652 235.127472 5105.423828 235.167404 5873.328125 235.203018 6756.100098 241.176498 10099.265625 243.207977 28619.925781 245.226089 87731.539062 246.182022 6395.935547 246.22644 28723.978516 247.203888 9019.488281 249.218445 6749.750977 255.171112 4600.813477 257.186859 5821.880859 259.205353 34507.589844 259.241028 72000.421875 260.20401 6354.404297 260.243896 14661.9375 261.21759 21349.978516 262.178009 5845.23584 263.159546 15128.664062 263.236267 33248.855469 264.157013 5067.760742 269.225983 195572.890625 270.229614 64104.347656 270.315033 69028.921875 273.178741 5306.219727 274.178345 5610.539062 275.196411 23371.310547 275.22998 5486.08252 277.178375 5364.69873 277.212006 35035.636719 278.212341 7827.607422 279.227966 21842.830078 280.185089 8510.388672 287.236389 274768.1875 287.266174 13091.40332 288.239655 70517.867188 289.2117 5557.916016 290.209198 9532.191406 291.18869 54854.675781 291.226135 15703.492188 292.189362 6859.296387 293.205444 20251.839844 301.211121 9271.30957 302.207001 6479.268555 303.226868 9801.750977 305.247131 36186.636719 306.163544 7831.315918 307.185455 5185.564941 315.190765 5054.719238 317.202881 30950.294922 317.241455 11800.113281 318.200073 31261.375 318.238007 9389.823242 319.185272 5232.995117 319.220154 34823.1875 319.256744 8565.008789 320.180695 6060.874023 320.219635 8947.438477 321.234039 5786.500488 330.158264 9733.075195 333.196869 35819.027344 334.198425 17506.976562 337.270996 6268.129395 348.175598 5727.137207 368.225037 4734.325684 370.268494 10911.331055 371.272156 4808.373535 372.280945 20755.412109 373.264679 7217.307129 375.246704 12252.344727 388.277649 8570.730469 390.292572 18961.638672 399.315063 41479.855469 400.278473 6366.516113 400.323914 6777.550293 415.314209 6022.854004 416.303009 76518.390625 417.251038 8670.930664 417.308594 46606.132812 418.28949 8408.416992 433.265259 137806.40625 434.27948 258658.625 434.388641 9651.939453 434.401031 9624.733398 435.260193 379414.25 435.396149 21176.138672 436.258087 114741.21875 447.33371 55801.40625 448.340912 5550.513184 END IONS BEGIN IONS TITLE=CCMSLIB00016341290 PEPMASS=435.333 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C18:3 (delta mass:260.2136) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C24H42N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(29)28-21(23(30)31)18-17-20-27-24(25)26/h12-16,19,21H,2-11,17-18,20H2,1H3,(H,28,29)(H,30,31)(H4,25,26,27) INCHIAUX=PTJFIYMVVANTBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341290 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341290 SCANS=2885 53.002594 2759.742676 53.038948 11301.992188 55.018185 2763.690918 55.029385 5256.865234 55.052094 3617.314209 55.054546 63586.015625 56.049892 4357.319336 57.033787 23055.3125 57.070175 24850.800781 60.055866 194879.015625 65.038681 10232.93457 67.054329 177901.328125 68.049553 11002.764648 69.069962 57117.992188 70.065186 1275948.375 71.045334 2322.056152 71.049232 70304.398438 71.08551 4638.465332 71.725273 2612.187012 72.080795 136459.34375 74.023674 25563.021484 77.038445 2966.010986 79.05423 150236.921875 81.033493 3554.408691 81.06987 179473.984375 83.049194 8771.541992 83.085426 28870.996094 84.044174 2521.732666 84.080841 27632.578125 85.064774 5312.580078 85.07589 12408.554688 85.100983 3573.778076 86.096535 17883.775391 88.075592 27043.027344 89.059654 5030.487793 90.054955 3371.938477 91.054169 79797.25 91.059784 3368.96167 93.002876 2163.916992 93.06987 177045.203125 95.04911 8808.996094 95.060486 25873.695312 95.085487 149428.90625 96.089096 3505.366699 97.064835 9879.704102 97.075943 60371.429688 97.10112 16561.953125 98.060204 17957.513672 98.983986 3827.915771 99.04393 9934.258789 99.080185 3622.412598 105.069786 46670.035156 107.085442 93213.6875 107.092491 4445.601562 109.064835 5392.902344 109.101181 59910.371094 111.080498 3812.851074 111.116768 4974.127441 112.086876 329468.125 112.999741 359155.15625 113.070908 34451.203125 114.055313 4463.893066 114.102516 72606.65625 115.078316 4310.47998 115.086578 156478.28125 116.070557 439597.8125 117.069565 12086.674805 119.085487 34836.351562 120.080673 4849.750977 121.101151 73391.023438 123.081017 2291.354004 123.116653 21035.679688 126.021744 3157.698242 130.086594 8278.875 130.097519 112538.5 131.085373 27079.443359 133.100433 21996.037109 135.080429 4341.387695 135.116867 43121.929688 136.061951 2397.921387 137.096313 2898.338623 137.132507 3520.644775 140.081512 3302.848877 141.065796 15502.28125 143.085098 2623.427246 145.100952 13205.038086 147.116943 19999.779297 149.132492 17816.304688 155.07019 3215.991211 157.109604 17097.902344 158.092361 502073.0625 159.076385 11638.671875 159.116776 11065.910156 161.132629 11443.930664 163.133484 2632.369385 163.147568 4158.586914 169.02597 302544.125 171.116272 2914.96582 173.132446 10000.702148 175.118927 305746.5625 175.143845 7770.672852 177.163895 2692.513672 187.03685 23401.861328 187.148026 3573.265137 201.163956 2787.291016 236.278183 2416.098389 243.140289 2482.529541 261.221771 9798.398438 330.278748 3661.625977 332.29483 4197.537109 375.299957 26711.574219 376.284637 73705.015625 383.283478 2762.795898 401.281158 2424.009521 417.322845 17411.986328 418.306061 49602.367188 435.33255 2314533.25 END IONS BEGIN IONS TITLE=CCMSLIB00016341291 PEPMASS=435.358 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Lysine-C20:3 (delta mass:288.2453) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC=CC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C26H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(29)28-24(26(30)31)21-19-20-23-27/h14-18,22,24H,2-13,19-21,23,27H2,1H3,(H,28,29)(H,30,31) INCHIAUX=DWXTYENPASZYFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341291 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341291 SCANS=2886 51.328915 1167.96814 55.054668 3451.765625 56.047806 1119.754639 56.04985 7214.621582 57.07029 4709.07959 60.044865 3737.093018 60.366997 1381.345947 67.054642 13854.719727 69.070045 5103.32959 70.065453 2317.974365 72.080956 2254.070557 76.280724 1306.127686 79.054398 9718.510742 81.070045 18591.173828 83.085533 2174.020752 84.080894 836331.9375 85.065002 2268.908691 85.084122 3648.942383 86.096489 4648.000977 91.054268 10054.993164 93.069824 17864.480469 95.04882 2526.885986 95.085609 15619.491211 97.065018 1765.478027 97.100929 2671.264404 101.107475 8114.926758 102.091194 3343.420654 104.052925 1697.973877 105.069847 18542.910156 106.073296 2953.011963 107.048973 2279.329834 107.085564 11417.569336 109.065002 2154.975098 109.101234 10216.530273 112.07534 7223.953613 113.096306 1496.973022 117.070206 3746.59082 119.085617 7753.606445 120.080574 3546.828125 121.064751 1909.688843 121.101143 10917.526367 122.09655 3930.225586 123.099495 2133.511475 123.116974 3272.881104 126.022034 27324.443359 128.070801 10308.025391 129.069824 2683.075195 129.102203 173337.21875 130.086273 181854.984375 131.085678 7047.462402 133.101303 7426.558105 135.080017 2694.737305 135.116867 6291.385742 143.085419 1783.145264 145.10144 8272.855469 147.112747 97514.265625 148.003906 66527.609375 149.006683 5159.084473 149.095963 2272.324707 149.132034 2724.80127 149.999695 2159.76123 155.085251 1817.527222 157.101364 3851.511719 159.11702 6307.69043 161.132721 5350.710449 163.146408 1798.069214 167.087143 1523.436768 171.116821 3501.329102 173.132523 6210.128906 175.111328 1752.448853 175.148544 3443.987305 183.116928 2272.301514 185.13295 4646.518555 187.14798 2515.245605 189.164124 2167.50293 199.111893 2178.780029 199.1483 4072.761475 203.180161 1798.262573 209.132629 1884.99585 213.163132 1891.894531 215.180405 2499.78833 223.148819 1786.551636 227.179306 2979.221924 267.606995 2136.034668 269.224121 3577.391602 289.251953 2071.080566 293.225952 3424.527588 311.236694 10496.916016 372.326691 31484.427734 399.338257 2727.121582 420.261749 1852.765015 435.358704 163099.921875 436.252319 6011.064453 436.366882 2327.980957 END IONS BEGIN IONS TITLE=CCMSLIB00016341292 PEPMASS=436.287 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C20:4 (delta mass:286.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C25H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)26-23(25(28)29)21-22-30-2/h13-20,23H,3-12,21-22H2,1-2H3,(H,26,27)(H,28,29) INCHIAUX=QGJUSXXVKOULKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341292 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341292 SCANS=2887 51.023453 3042.455322 52.593552 2678.253174 53.038986 15132.736328 55.018158 15257.030273 55.054592 70401.632812 56.049789 541029.6875 57.033825 4454.452637 57.070152 52002.875 61.010876 251845.6875 67.054352 253216.625 68.166527 2954.623779 69.069962 77935.242188 71.085655 19650.705078 71.412407 3121.781738 74.023697 14468.085938 74.060066 25779.791016 75.026031 3349.055908 77.005592 2968.846924 79.049553 6680.154297 79.05423 200258.734375 81.069893 220309.46875 83.049011 14539.157227 83.085449 36095.125 84.044533 16139.120117 85.028336 6278.747559 85.064705 33566.792969 85.101036 17568.279297 86.060127 3784.768066 87.026176 42637.511719 88.080528 2926.917236 89.041733 6612.992676 91.054192 384255.875 93.069862 218265.171875 95.049103 20408.488281 95.085457 186014.890625 96.089615 4422.335938 97.06501 26032.171875 97.101273 7361.586914 98.060265 4435.222168 98.983978 4868.540527 99.08062 7131.709961 101.433884 3585.180664 102.054924 88178.289062 103.054153 3299.924072 104.052818 717435.5625 105.036789 3125.694092 105.069893 266601.3125 106.068733 5571.521484 107.049065 6824.212402 107.085526 114620.726562 109.101143 59676.457031 110.060272 6420.371582 111.080536 7267.42041 112.999725 85831.304688 113.096542 3732.413818 115.054329 6160.460938 117.069824 94701.484375 119.085548 254516.0625 121.065025 3344.563965 121.101135 112369.867188 122.05999 4309.085449 123.080696 12624.927734 123.116753 17450.693359 125.096458 6522.227539 128.062119 13263.974609 129.069977 83465.5625 130.077515 4890.190918 131.08551 134795.140625 133.031754 535892.625 133.101196 200823.09375 135.080795 29126.519531 135.116852 56030.0 137.096146 13799.676758 137.132584 12888.616211 142.077377 6518.807617 143.085587 78597.726562 145.101074 81718.09375 147.080475 13973.243164 147.116867 101226.21875 149.096115 42797.878906 149.132431 17686.011719 150.058289 1057019.625 151.11145 4154.811035 151.148285 5872.649902 155.010437 7630.14209 156.065491 17017.755859 157.10112 80211.921875 159.116913 38721.863281 161.096359 24656.802734 161.132477 62485.621094 163.111542 17061.771484 163.14798 19671.853516 168.065857 6769.269531 169.026108 76770.8125 170.029358 16322.669922 171.116745 123832.78125 173.13269 38257.804688 175.111908 28050.410156 175.148056 59562.550781 177.127151 12977.669922 177.163239 26813.259766 185.132477 88335.992188 187.148102 29241.054688 189.12764 31288.441406 189.163956 82274.03125 191.142532 5359.131836 191.179062 16904.630859 199.148453 43752.265625 201.163757 25389.945312 203.143509 24885.759766 203.179398 208755.03125 205.558334 3362.20459 213.164261 25823.035156 215.179672 5044.668945 216.068115 6466.777832 217.159836 4756.179688 219.173492 4017.829102 227.179672 6776.455566 241.19458 7564.053223 243.21077 22019.292969 245.188934 4271.523438 245.226349 65089.152344 250.143448 3897.845459 259.205963 19395.185547 259.242737 51662.410156 269.226288 176642.359375 285.218567 4265.973633 287.236847 296337.5625 298.146393 4018.395264 299.927368 3119.324463 300.162781 3732.158203 342.279358 22830.255859 388.284637 98168.578125 390.283142 16240.011719 418.27475 6817.571289 436.287598 214541.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016341293 PEPMASS=436.29 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C20:4 (delta mass:286.2317) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C25H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)26-23(25(28)29)21-22-30-2/h13-20,23H,3-12,21-22H2,1-2H3,(H,26,27)(H,28,29) INCHIAUX=QGJUSXXVKOULKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341293 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341293 SCANS=2888 56.050068 1368.060303 67.05468 1065.234741 71.815887 992.802429 87.348846 1168.990601 89.059685 1712.657104 104.052979 6891.471191 133.032074 5545.626465 147.040405 1251.503296 150.058456 12887.992188 269.226776 1796.436768 END IONS BEGIN IONS TITLE=CCMSLIB00016341294 PEPMASS=437.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C18:2 (delta mass:262.229) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C24H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(29)28-21(23(30)31)18-17-20-27-24(25)26/h14-16,19,21H,2-13,17-18,20H2,1H3,(H,28,29)(H,30,31)(H4,25,26,27) INCHIAUX=HGDNFHBHBUOUPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341294 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341294 SCANS=2889 53.002403 26214.384766 53.038895 66729.40625 55.01815 62962.382812 55.029442 64711.398438 55.05455 700649.5625 56.049747 26022.046875 57.033764 29062.927734 57.070198 138308.34375 60.055874 2444900.5 62.060242 21696.642578 65.038696 89424.898438 67.054344 2710403.25 68.0495 93409.664062 69.069977 803073.9375 70.065193 14423230.0 71.033844 13873.048828 71.049202 871334.6875 71.085602 27156.595703 72.080803 1429226.375 72.961975 14159.808594 73.063972 15758.693359 74.023758 303669.03125 79.054253 706896.3125 80.049301 13689.793945 81.069893 2658679.25 83.049187 67254.585938 83.085449 387411.4375 84.080856 32597.09375 85.064804 24235.228516 85.075905 135676.171875 86.604683 12883.303711 87.079117 16163.285156 87.091499 15774.738281 88.075737 250582.640625 91.054237 409231.5625 93.069885 734424.25 95.049454 55466.171875 95.06044 315218.34375 95.085503 1878715.125 97.065697 117769.929688 97.076004 710975.1875 97.101303 184694.890625 98.060005 178209.140625 99.018867 16422.279297 99.0439 82437.375 99.080116 26341.853516 105.069984 268365.25 107.085472 382475.71875 109.101212 669837.9375 111.080467 67738.054688 111.116631 34059.640625 112.086876 4009593.0 112.999809 203978.53125 113.070885 422814.15625 113.095695 13526.000977 114.055107 28209.705078 114.10257 834528.9375 115.086586 2049866.25 116.07058 5274501.5 119.08551 265197.5625 121.101158 312922.0 123.116714 294738.875 123.241425 12399.991211 126.091393 14602.745117 130.097504 1470426.125 133.101608 248328.15625 135.116577 148757.15625 137.132446 84210.859375 140.081512 106130.320312 141.065796 279922.15625 147.116364 160138.53125 149.132462 86239.929688 151.148071 29624.755859 153.127136 19946.830078 157.108566 211051.15625 158.092377 6272322.0 159.076553 101133.210938 161.132004 120197.59375 163.148102 89449.390625 169.026169 151424.875 175.118927 3515480.0 189.164246 25629.123047 209.12825 28867.328125 245.226761 72038.28125 263.237457 115161.703125 293.18634 14934.919922 302.186859 20698.460938 307.202087 33042.933594 331.310974 16974.949219 332.295349 76652.632812 333.325256 68648.5 334.311523 129940.40625 350.304047 17735.259766 359.303833 24822.933594 374.31778 55992.800781 376.259491 311741.65625 377.315369 341159.4375 378.30014 1302187.75 393.360321 15319.771484 419.338776 135671.40625 420.276001 18376.619141 420.321899 779752.0625 437.348297 26717622.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341295 PEPMASS=437.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C18:2 (delta mass:262.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C24H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(29)28-21(23(30)31)18-17-20-27-24(25)26/h14-16,19,21H,2-13,17-18,20H2,1H3,(H,28,29)(H,30,31)(H4,25,26,27) INCHIAUX=HGDNFHBHBUOUPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341295 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341295 SCANS=2890 55.054901 1801.994873 57.070667 1319.001099 60.056198 2307.968018 60.156288 834.696533 61.554001 792.421143 62.06007 976.311157 63.867867 937.966309 66.681885 990.293335 67.054688 5682.255371 69.07032 4319.443359 70.065468 10640.398438 71.08596 1976.447021 72.081215 1216.137573 79.054382 2147.67041 81.070221 8964.822266 83.085777 1514.999268 84.081139 2158.056396 88.039505 1445.333618 93.069992 4734.203613 95.085571 13204.857422 95.562103 1013.205994 97.101387 7480.194824 99.080528 2028.348999 101.009682 1084.092529 105.069992 2752.65332 107.085571 5888.467285 109.10096 8240.750977 110.10421 1333.263184 111.117111 1152.217896 112.087326 7571.41748 115.086716 4838.588379 116.070984 6292.992188 119.085426 7827.507812 121.10128 6265.52002 123.117218 4892.086426 125.096367 2465.996094 131.085861 2235.472656 133.101562 6470.25293 134.857788 1027.253906 135.117371 1879.178711 136.076065 2195.316895 140.068375 6164.056641 145.101562 6466.291992 147.117188 7333.968262 149.023926 1589.423218 149.096222 5286.824219 149.133041 4617.907715 151.111969 1332.247192 156.042374 1912.977661 158.092773 14447.609375 159.117249 6998.848145 161.131882 2082.288574 165.055237 2541.984131 165.091431 4740.386719 171.116821 1237.851318 173.132584 5593.994141 175.119537 8658.516602 175.148758 4466.615234 182.081543 2178.251953 183.117844 1214.210205 185.13269 1193.090088 187.148636 5299.199707 189.12793 2255.862305 189.1642 2358.803711 191.142639 1184.202637 191.179962 1764.13916 201.164291 6086.037109 203.180176 1439.669434 204.175507 7420.585938 205.123154 1269.583984 206.259964 1112.408569 213.164429 1657.794556 222.185455 1585.994629 233.962585 1290.014893 264.268738 4141.790527 282.279785 4980.915039 283.285248 1323.941895 289.176727 2554.666504 296.292908 1300.634766 312.25415 1651.864624 367.301544 2232.190918 378.299225 2424.983887 385.309357 1605.325073 404.360382 1057.664185 417.424133 1125.897339 419.33197 1336.001587 437.193298 6551.044922 437.296082 3867.036377 437.348969 47897.144531 438.237061 5164.276367 438.289246 1439.27063 438.357758 12590.748047 442.165771 1186.122192 END IONS BEGIN IONS TITLE=CCMSLIB00016341296 PEPMASS=438.305 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C20:3 (delta mass:288.2468) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC=CC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C25H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)26-23(25(28)29)21-22-30-2/h15-20,23H,3-14,21-22H2,1-2H3,(H,26,27)(H,28,29) INCHIAUX=VLXPVVBKYHILIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341296 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341296 SCANS=2891 50.209286 922.478882 50.32275 1013.453613 51.19157 1097.824463 55.054806 1502.287476 56.050083 7430.241211 57.070591 1589.747925 61.011215 1417.136963 67.054741 1546.307861 69.070305 2864.475098 70.665329 1098.285034 71.086174 1886.286011 74.58342 1039.770142 75.044464 1085.297607 77.161255 1021.978088 78.880264 1047.20752 79.05481 1660.753174 81.070236 3038.104492 83.085907 2846.114258 85.101151 1271.945923 89.013184 1198.542847 90.700958 1048.457153 93.070152 1301.099487 95.085701 5141.242676 97.101578 1693.921143 102.918472 1101.581543 104.05294 19353.101562 107.085785 1642.304443 112.999916 28647.623047 121.101357 1456.57373 124.286331 1287.474731 131.084488 1417.952271 133.031952 15520.21875 135.116287 1456.216553 136.47435 1394.159424 150.058685 35851.742188 171.996292 1341.284424 187.149551 1202.569946 322.057343 1251.145996 329.156372 1295.119141 390.301331 1468.059937 427.432709 1306.942017 447.34549 1758.190186 END IONS BEGIN IONS TITLE=CCMSLIB00016341297 PEPMASS=438.335 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Citrulline-C18:2 (delta mass:262.2319) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C24H43N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(28)27-21(23(29)30)18-17-20-26-24(25)31/h14-16,19,21H,2-13,17-18,20H2,1H3,(H,27,28)(H,29,30)(H3,25,26,31)/t21-/m0/s1 INCHIAUX=QRBFKBJMERRAKT-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341297 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341297 SCANS=2892 50.161491 950.552673 55.018257 1164.562378 55.054855 9639.0 57.034 1887.634033 57.070381 14677.240234 59.049698 1893.927246 67.054657 34157.113281 69.03373 2034.452393 69.070274 14718.179688 70.06546 80169.695312 70.626862 1046.556274 71.049484 9185.53125 71.068748 1470.986572 71.085861 17735.080078 79.05439 10523.753906 81.070129 51833.621094 82.073456 1581.894165 83.049362 5796.075195 83.085732 21657.152344 85.064743 7666.734375 85.101273 2998.894775 87.044159 1321.173096 89.060059 1906.130127 91.054359 9028.69043 93.069984 22649.068359 94.07325 1531.915527 95.049461 10127.938477 95.085617 58367.257812 96.088959 1982.547729 97.028618 1288.064941 97.06488 11944.911133 97.075851 1496.770874 97.101372 14987.930664 99.044075 5451.126465 99.080505 14321.90918 99.178444 1215.957031 101.060181 1956.4021 105.033424 12482.766602 105.070091 11821.254883 107.085556 23417.667969 109.064835 9725.99707 109.101318 37126.523438 110.105019 2130.235352 111.043861 1295.753418 111.080635 9292.167969 111.11718 5360.738281 113.059372 2298.414307 113.071037 87360.476562 113.09626 5364.361328 114.055199 23293.273438 114.074402 2807.949951 115.086716 58277.09375 116.070641 5528.321289 116.090088 1162.861328 119.085556 13865.362305 121.064857 2267.862305 121.101425 19300.28125 123.080452 9994.672852 123.117027 19561.037109 125.059837 4880.908691 125.096146 12640.101562 127.075424 2900.030029 127.111984 9814.644531 131.085892 2601.530762 133.086105 2602.628662 133.101334 16141.217773 133.481293 1204.44812 134.10318 1581.526367 135.080505 5241.916504 135.116913 13578.458984 137.096222 6630.479492 137.132462 7911.948242 138.134415 1109.648926 139.074997 1147.291382 139.111923 2611.712646 141.055099 1512.098022 141.06601 2957.241455 141.091293 4266.558105 142.049469 1498.727783 145.101456 6300.275391 147.080338 2390.777588 147.117188 16182.870117 149.059799 13542.481445 149.096542 4622.261719 149.132492 12922.613281 149.795044 1296.875854 150.063461 2003.893799 151.075699 2122.295898 151.112061 8028.865723 151.148041 1727.564941 152.994888 13377.931641 153.091049 4779.991699 153.128326 1912.41333 155.106674 5276.297363 156.790161 1133.058228 157.101395 1697.212524 159.07666 224276.703125 159.117004 6189.142578 160.080414 14222.000977 161.095825 1935.636597 161.132431 11452.698242 162.97966 5897.037598 163.075684 2495.493408 163.111557 8272.091797 163.148178 8072.180176 165.052307 1411.928223 165.090637 4740.412598 165.127777 6386.225586 165.164185 5525.46875 167.1073 2698.801514 173.095917 1908.371582 173.132446 2155.522461 175.111526 1664.596191 175.148331 11205.867188 176.102356 2211.065918 176.151505 1647.974976 177.111359 1187.578613 177.127396 4525.339355 177.164474 1689.577515 179.179672 2388.657715 180.990128 23994.808594 181.121567 1454.226807 181.159973 1250.913452 183.101196 2843.880127 183.116608 1424.53894 185.132935 2770.544434 187.112717 1297.359131 189.112411 1404.215698 189.163376 8408.90918 191.143295 1783.706543 193.08522 1369.279785 193.122818 1901.624756 193.15976 1717.814575 198.99942 1364.669678 203.179199 2210.81665 205.159744 1400.372681 207.041626 2680.998779 209.05777 2114.376953 209.11528 1635.129028 213.164978 2073.180176 215.142746 1557.406372 222.694595 1229.938843 223.132706 1933.460693 227.200867 32333.429688 228.203522 2880.867676 235.037491 2192.436035 235.168915 1646.544434 243.210861 1792.810791 245.226883 17791.181641 246.230469 1439.556274 249.148392 1841.112305 251.16275 1632.500122 254.090027 4859.181152 261.222778 1743.574585 263.10553 6615.522949 263.236755 19268.050781 264.239075 1424.628784 275.200897 5528.638184 277.217133 1493.381958 279.231293 4648.495117 289.216034 2078.097168 293.173737 1800.255249 293.208649 2196.292725 305.210602 2065.32666 319.166443 5442.604004 324.022736 1425.369385 347.162262 1648.77124 375.300415 10614.443359 385.276611 1865.156128 393.313049 1734.950317 403.291046 6750.203125 421.249237 1920.996216 421.307556 32576.744141 422.308838 8885.413086 437.237366 3271.419189 437.292603 40977.90625 438.29538 16759.703125 439.262207 7291.500977 439.307587 5811.036133 447.346649 5885.137695 448.350372 1856.433105 END IONS BEGIN IONS TITLE=CCMSLIB00016341298 PEPMASS=438.394 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C21:1 (delta mass:306.292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C27H51NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(29)28-25(27(30)31)23-24(2)3/h21-22,24-25H,4-20,23H2,1-3H3,(H,28,29)(H,30,31) INCHIAUX=UVCYTAIEKVRWRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341298 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341298 SCANS=2893 74.253983 0.0 74.254585 0.0 74.255196 0.0 75.4636 0.0 75.464218 0.0 75.464844 0.0 75.467331 2866.293457 75.469788 0.0 75.470406 0.0 75.471031 0.0 81.065826 0.0 81.066513 0.0 81.067207 0.0 81.071365 10890.505859 81.074814 0.0 81.075508 0.0 81.076195 0.0 83.082031 0.0 83.082748 0.0 83.083466 0.0 83.086342 3718.97876 83.089912 0.0 83.09063 0.0 83.091354 0.0 86.087608 0.0 86.088364 0.0 86.089127 0.0 86.092155 11435.019531 86.096779 263022.1875 86.105019 0.0 86.105782 0.0 86.106537 0.0 88.742401 0.0 88.743195 0.0 88.743988 0.0 88.747162 2853.890869 88.750298 0.0 88.751091 0.0 88.751884 0.0 95.079796 0.0 95.080673 0.0 95.081558 0.0 95.085953 8688.022461 95.091217 0.0 95.092102 0.0 95.092979 0.0 97.097023 0.0 97.097931 0.0 97.098839 0.0 97.10247 2724.290283 97.106056 0.0 97.106964 0.0 97.107872 0.0 105.064056 0.0 105.065079 0.0 105.066101 0.0 105.071205 6161.285156 105.076279 0.0 105.077301 0.0 105.078323 0.0 111.110062 0.0 111.111168 0.0 111.112282 0.0 111.117836 3301.604736 111.122215 0.0 111.123329 0.0 111.124435 0.0 122.089211 0.0 122.090485 0.0 122.091766 0.0 122.096886 5628.481445 122.103226 0.0 122.104507 0.0 122.105789 0.0 132.084137 0.0 132.085587 0.0 132.087021 0.0 132.092789 9001.910156 132.101562 186019.890625 132.11731 0.0 132.118744 0.0 132.120193 0.0 149.122864 0.0 149.124588 0.0 149.126312 0.0 149.133224 3159.870361 149.138153 0.0 149.139877 0.0 149.141617 0.0 174.131073 0.0 174.133255 0.0 174.135437 0.0 174.137619 0.0 174.148514 61185.917969 174.16806 0.0 174.170242 0.0 174.172409 0.0 177.037369 0.0 177.039597 0.0 177.04184 0.0 177.050766 3148.49585 177.059906 0.0 177.062134 0.0 177.064377 0.0 232.890671 0.0 232.894043 0.0 232.897415 0.0 232.910904 2799.431396 232.924377 0.0 232.92775 0.0 232.931122 0.0 235.118011 0.0 235.121429 0.0 235.124847 0.0 235.138535 2724.959473 235.152328 0.0 235.155762 0.0 235.15918 0.0 279.224304 0.0 279.228729 0.0 279.233154 0.0 279.250854 3429.630127 279.268555 0.0 279.27298 0.0 279.277405 0.0 292.643463 0.0 292.648193 0.0 292.652954 0.0 292.671967 3234.511719 292.685181 0.0 292.689941 0.0 292.694702 0.0 350.293213 0.0 350.299438 0.0 350.305634 0.0 350.311859 0.0 350.342957 36820.394531 350.386719 0.0 350.392944 0.0 350.39917 0.0 378.284271 0.0 378.29126 0.0 378.298248 0.0 378.305206 0.0 378.340118 37680.945312 378.381042 0.0 378.388 0.0 378.394989 0.0 396.28598 0.0 396.293488 0.0 396.300964 0.0 396.308441 0.0 396.345856 86637.507812 396.420105 0.0 396.427612 0.0 396.435089 0.0 397.259949 0.0 397.267456 0.0 397.274963 0.0 397.312531 4209.110352 397.34259 0.0 397.350098 0.0 397.357605 0.0 403.268005 0.0 403.275696 0.0 403.283386 0.0 403.314117 3821.983643 403.360199 14852.833008 403.406311 0.0 403.414001 0.0 403.421692 0.0 420.386383 0.0 420.394562 0.0 420.40274 0.0 420.435425 6182.170898 420.47644 0.0 420.484619 0.0 420.492798 0.0 438.287506 0.0 438.296234 0.0 438.304932 0.0 438.34845 57821.648438 438.400696 46070.210938 438.452637 0.0 438.461334 0.0 438.496185 22522.119141 438.548431 0.0 438.557159 0.0 438.565857 0.0 469.68045 0.0 469.690094 0.0 469.699738 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341299 PEPMASS=438.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C22:1 (delta mass:320.3093) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCC=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C27H51NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(29)28-26(24(2)3)27(30)31/h22-24,26H,4-21H2,1-3H3,(H,28,29)(H,30,31) INCHIAUX=LZMNKQDIASMYNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341299 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341299 SCANS=2894 76.364754 1160.433838 76.775406 1013.401978 80.948013 1814.363525 81.070084 13845.821289 83.085762 16136.046875 85.101212 2132.043701 90.976784 4796.009277 95.085655 15400.523438 97.101273 13483.15332 99.530029 1187.129272 100.075546 3134.137695 101.059593 11336.547852 107.085617 2272.36499 107.966743 2450.928955 109.101189 10196.499023 111.117142 5606.684082 118.086304 138183.296875 118.270119 1409.750732 119.089722 8643.594727 121.101051 6587.611328 123.116852 5866.277832 125.1325 1220.712769 135.116791 6606.505371 137.132111 1805.620972 149.132126 4849.32959 151.856277 1180.053101 157.1008 1311.0896 216.923096 1553.946899 303.304596 5331.312012 304.306488 1702.502075 321.315552 12486.716797 322.318542 5399.876465 353.408264 1436.49353 357.147675 4763.710449 371.162842 36781.617188 379.357544 4638.606445 380.352478 24094.869141 381.355896 7461.723633 403.318146 2283.031494 438.195496 8564.37207 438.401154 46572.3125 438.499451 2439.657959 439.309814 1572.053589 439.408539 26569.142578 447.354523 2020.946777 END IONS BEGIN IONS TITLE=CCMSLIB00016341300 PEPMASS=438.467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Amylamine-C24:0 (delta mass:350.3551) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCC INCHI=InChI=1S/C29H59NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29(31)30-28-26-6-4-2/h3-28H2,1-2H3,(H,30,31) INCHIAUX=PQYUWHBYUUNKBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341300 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341300 SCANS=2895 57.07058 14360.526367 67.221451 1558.348999 69.070518 7148.352051 71.049782 1538.384644 71.086166 12332.647461 71.598648 2379.299561 71.601952 1966.422363 72.166794 1545.245605 74.060425 4189.668945 83.085739 2702.592529 88.076118 12913.911133 88.112495 6781.561523 92.016731 1681.240479 95.941368 1562.556763 100.076233 2014.477539 102.091499 7227.201172 116.106812 2260.780762 158.153732 1884.626099 169.000488 1619.550659 201.594696 1731.125732 368.388428 35556.003906 413.738007 1897.902588 438.312958 10971.868164 438.466278 326290.625 END IONS BEGIN IONS TITLE=CCMSLIB00016341301 PEPMASS=439.332 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C18:2 (delta mass:262.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C28H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h14-19,22-23,30-31H,2-13,20-21H2,1H3,(H,29,32) INCHIAUX=QTYQPQNNHQYQDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341301 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341301 SCANS=2896 81.07106 184.0 93.071564 82.0 95.086502 372.0 105.071175 123.0 107.085655 132.0 109.102165 87.0 115.054596 438.0 117.056709 309.0 121.100159 90.0 130.065094 172.0 131.049881 104.0 132.080414 1056.0 133.065659 344.0 133.101532 150.0 134.05838 88.0 135.11763 194.0 142.064651 390.0 143.069992 254.0 146.058792 513.0 148.074966 774.0 149.078751 86.0 149.133347 117.0 159.069901 239.0 160.075516 62951.0 160.124969 104.0 161.078613 7363.0 162.080139 686.0 171.061035 95.0 172.072861 88.0 174.055374 119.0 175.086319 174.0 177.102142 1676.0 178.107437 96.0 184.076324 122.0 188.070984 174.0 198.087875 80.0 202.088806 99.0 245.227402 113.0 263.236298 241.0 306.279572 472.0 307.280487 100.0 319.194489 317.0 320.199066 114.0 337.204773 2013.0 338.211151 514.0 355.211823 426.0 404.293884 112.0 421.318481 95.0 422.30661 1504.0 423.309631 529.0 424.313507 111.0 437.299713 84.0 439.275085 78.0 439.332977 825.0 440.337189 132.0 441.238983 200.0 443.335052 905.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341302 PEPMASS=439.36 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C18:1 (delta mass:264.241) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C24H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(29)28-21(23(30)31)18-17-20-27-24(25)26/h16,19,21H,2-15,17-18,20H2,1H3,(H,28,29)(H,30,31)(H4,25,26,27) INCHIAUX=UUNDSDBHBIZABY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341302 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341302 SCANS=2897 54.539547 1147.529053 62.735329 1250.936157 65.309685 1131.006226 70.065491 2548.974609 73.332603 1245.543213 81.89679 1054.197998 83.623947 1010.531555 89.300125 1209.256836 112.087135 1863.596191 116.070572 2764.943359 118.48616 1399.189087 124.006981 1303.854492 139.862976 1097.63623 147.857437 1081.235718 150.249084 1145.78186 158.092728 10489.713867 159.340958 1289.261841 166.759857 1179.233521 168.889206 1152.704468 175.119568 2214.01709 221.318924 1244.255127 227.959106 1281.977539 253.846893 1225.236694 289.293762 1238.850586 380.314606 2801.995361 439.365112 24003.492188 440.366638 1516.680908 END IONS BEGIN IONS TITLE=CCMSLIB00016341303 PEPMASS=439.364 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C18:1 (delta mass:264.2446) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C24H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(29)28-21(23(30)31)18-17-20-27-24(25)26/h16,19,21H,2-15,17-18,20H2,1H3,(H,28,29)(H,30,31)(H4,25,26,27) INCHIAUX=UUNDSDBHBIZABY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341303 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341303 SCANS=2898 53.038891 9838.818359 55.029438 20842.769531 55.054565 306164.09375 57.07024 93274.140625 60.055878 582311.1875 65.038597 13286.525391 67.054382 302251.09375 68.049522 38479.832031 69.069992 475658.15625 70.065208 3653827.75 71.049187 207935.21875 71.085564 20946.955078 72.080818 395835.90625 74.023705 57533.121094 79.054253 129437.085938 81.069885 298265.5 83.085526 259207.140625 84.080742 118625.382812 85.076004 43850.488281 85.101234 19017.554688 88.075821 67022.25 88.825447 8797.486328 91.0541 16253.641602 93.069893 171819.625 95.060196 104280.484375 95.085526 289945.0625 97.076019 145347.203125 97.101295 143276.421875 98.059975 46608.511719 99.044075 12265.149414 107.085533 92485.398438 109.101204 121805.304688 111.116402 35150.683594 112.086914 918222.9375 112.999161 11614.75 113.071007 112549.265625 114.102592 208591.0 115.086624 497077.5 116.07061 1316833.375 121.10112 149775.375 123.116982 46079.355469 130.086716 45680.203125 130.097412 347977.03125 130.122681 11073.223633 133.097412 18013.369141 135.116882 118367.273438 140.081741 20214.123047 141.065765 63823.820312 149.132584 44922.835938 157.108368 60461.949219 158.092407 1666757.0 159.076202 20781.164062 175.118942 895015.625 175.143585 21681.800781 265.253265 14260.610352 334.309814 21442.617188 336.326172 42041.914062 379.332886 107958.734375 380.315552 406578.65625 385.226349 9003.328125 421.350098 29396.556641 422.336578 230684.359375 439.363678 7494613.5 END IONS BEGIN IONS TITLE=CCMSLIB00016341304 PEPMASS=439.365 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C18:1 (delta mass:264.2463) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C24H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(29)28-21(23(30)31)18-17-20-27-24(25)26/h16,19,21H,2-15,17-18,20H2,1H3,(H,28,29)(H,30,31)(H4,25,26,27) INCHIAUX=UUNDSDBHBIZABY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341304 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341304 SCANS=2899 70.065773 141.0 83.085838 76.0 86.097687 97.0 107.082901 76.0 109.098808 125.0 112.088486 226.0 116.070946 318.0 117.068954 86.0 125.001213 182.0 131.080765 77.0 140.069199 89.0 158.093079 688.0 159.097183 80.0 175.118164 513.0 176.121719 113.0 184.074356 1429.0 185.074783 123.0 240.099899 76.0 266.283173 984.0 267.287048 178.0 284.294922 159.0 339.219299 173.0 364.263275 151.0 380.311432 387.0 381.318573 231.0 422.33905 337.0 423.341614 93.0 438.293671 93.0 439.364563 2391.0 440.366394 365.0 441.37088 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341305 PEPMASS=439.368 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C19:1 (delta mass:278.261) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C29H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29(32)30-24-23-26-25-31-28-21-19-18-20-27(26)28/h17-22,25,31H,2-16,23-24H2,1H3,(H,30,32) INCHIAUX=JLNFXXVLGOPQHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341305 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341305 SCANS=2900 81.070038 5719.889648 85.401833 3120.630859 95.085587 4131.697754 97.101212 6460.680176 99.078369 2483.458008 135.116882 3046.311279 136.384842 2379.695068 144.080719 493090.125 161.107559 38390.523438 261.257172 5157.25293 267.19223 3046.963867 283.246765 3051.116699 296.293671 3152.992188 422.340454 9559.59375 439.368103 53694.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016341306 PEPMASS=439.369 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C18:1 (delta mass:264.2499) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C24H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(29)28-21(23(30)31)18-17-20-27-24(25)26/h16,19,21H,2-15,17-18,20H2,1H3,(H,28,29)(H,30,31)(H4,25,26,27) INCHIAUX=UUNDSDBHBIZABY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341306 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341306 SCANS=2901 55.054756 10995.905273 57.034035 1685.631592 57.070404 9340.514648 57.240101 973.933533 59.04961 16588.246094 60.056072 8768.621094 65.077568 881.763367 67.054573 11545.714844 68.146439 1102.842041 69.070259 19181.980469 70.065453 47809.609375 70.069214 2268.022461 70.073448 1362.395874 71.049416 4913.415039 71.085854 6071.109863 72.081223 4994.439453 79.054276 5266.097656 81.070038 35864.089844 82.073303 1848.861328 83.049286 1680.907471 83.085487 11728.378906 84.089012 1274.664673 85.028625 2038.095337 85.065056 1510.306274 85.10125 5003.933105 87.043953 1737.270508 89.05983 7803.154297 91.054123 2511.931152 93.069885 32087.955078 94.073418 1522.081421 95.085533 41624.820312 96.088951 1974.781616 97.076035 2817.19751 97.101357 19752.056641 98.984482 2516.429932 99.080635 2639.033203 101.059731 1218.567505 105.069855 16223.514648 107.085564 32710.675781 108.088547 1681.381104 109.101212 36847.652344 111.080109 8537.74707 111.11705 2117.084961 112.086861 21193.371094 113.070847 2753.901611 113.095993 1407.890625 114.1026 6953.855957 115.075027 2367.347656 115.079498 1256.383545 115.086678 20145.447266 116.062759 2315.036377 116.070465 30538.951172 117.090958 1154.387207 119.085632 21444.136719 120.088623 1842.324219 121.064491 1494.035278 121.101189 37420.855469 122.104294 2708.402832 123.043915 7852.597656 123.080536 2870.832275 123.116867 19912.283203 124.047592 2304.265869 125.096123 6142.713379 125.131813 1255.306274 127.111771 1940.254761 127.773369 1336.039429 130.097549 2416.864258 131.085297 2859.62207 133.085876 2623.271484 133.101089 23085.242188 134.104126 1711.949585 135.080475 4799.467285 135.11676 25664.011719 136.083267 1359.457642 137.059738 1720.03894 137.096191 5144.03418 137.132294 2966.575684 139.111801 2641.352295 140.080856 1237.138672 141.090988 1260.738281 143.08606 1721.747925 145.101105 14419.979492 146.10466 1907.026978 147.116943 24331.328125 148.120514 4907.626953 149.096161 205815.109375 149.132278 14871.446289 150.099548 21382.980469 150.135513 2053.202881 151.075439 16393.353516 151.111969 6717.939453 153.127777 1377.656616 155.010315 10615.863281 155.0867 1672.084595 157.101608 5844.469727 158.092575 73492.140625 159.077484 1318.987061 159.096741 2868.702881 159.116867 19418.460938 160.120361 1868.815918 161.09642 5268.598145 161.132462 24711.291016 162.136047 1720.51709 163.075821 2713.298096 163.111572 7686.685059 163.148132 9211.049805 165.091141 21452.591797 165.127914 2068.457275 166.094345 5458.87793 167.070099 2710.117676 169.102463 1370.105225 171.116745 5846.957031 173.096085 6253.355469 173.132828 8339.333008 175.11969 37698.855469 175.147842 11435.609375 177.11261 1281.540894 177.127426 2281.459717 177.163818 6714.285156 185.132355 5799.528809 187.112 5740.984375 187.147858 9140.945312 189.091461 2602.178955 189.127258 33469.875 189.163101 10881.365234 190.131119 4586.927734 191.106445 18931.757812 191.17984 3050.121338 192.110291 1689.162231 197.13298 2248.344482 199.147552 6675.460449 201.126144 1377.26416 201.163422 13699.737305 203.106598 2213.915527 203.142883 1630.921997 203.179581 6638.832031 205.122345 7261.40332 205.158539 5729.029297 209.154007 1649.059937 213.163406 2821.968018 215.180161 8887.480469 217.122833 1568.839233 217.158127 5351.876465 217.195511 1657.177246 219.102966 1628.22937 219.174377 2782.406006 227.179947 1631.155518 229.159531 1514.752686 229.19516 2602.419922 231.138992 1291.63501 233.153885 2289.888428 235.169815 19728.847656 241.194794 1660.809814 269.188629 2581.034424 277.214447 1928.919189 283.175842 1708.562378 283.204498 1924.650635 285.243774 5020.100586 289.218262 1317.827515 364.706238 1302.567993 379.332153 5933.993164 380.316345 16952.998047 381.317566 5615.835449 395.250824 1307.311279 420.358612 1537.714478 421.35202 12267.756836 422.343781 16040.623047 423.339325 5302.213867 438.323456 2200.719238 439.244385 49918.746094 439.313477 10195.080078 439.364624 194745.8125 440.244324 15753.987305 440.36792 57151.203125 447.344666 9977.286133 END IONS BEGIN IONS TITLE=CCMSLIB00016341307 PEPMASS=439.37 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C18:1 (delta mass:264.251) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C24H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(29)28-21(23(30)31)18-17-20-27-24(25)26/h16,19,21H,2-15,17-18,20H2,1H3,(H,28,29)(H,30,31)(H4,25,26,27) INCHIAUX=UUNDSDBHBIZABY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341307 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341307 SCANS=2902 50.708622 1257.887085 55.054733 13230.237305 56.720421 1173.750122 57.032036 1254.061157 57.034473 7280.216309 57.067745 2486.662598 57.070389 25809.693359 59.050003 2976.556641 60.056149 16663.144531 60.081676 5698.274414 62.060993 5933.049316 64.475555 1105.250732 65.224373 1042.307129 65.652931 1300.701416 67.054642 16900.226562 69.070251 33845.226562 70.061867 4728.345703 70.06546 80604.539062 71.050079 6442.034668 71.069061 2049.162842 71.085869 32095.564453 72.081772 6917.936035 73.065613 1231.643188 75.044815 1278.207764 79.055222 7873.064941 81.070114 49336.972656 83.045761 1235.675537 83.050163 6970.533691 83.085625 28302.558594 84.081543 1961.827759 85.028473 9594.022461 85.065346 4969.42041 85.101334 21775.394531 86.096954 2022.166992 86.832504 1187.213379 87.045082 21123.75 88.076469 2539.316162 89.059769 33607.589844 91.055161 7039.381836 92.351585 1312.492676 93.069878 21583.398438 95.085571 57842.335938 96.089897 5315.305664 97.065819 7330.611816 97.076508 3287.762451 97.101334 21096.470703 98.060989 1669.724121 98.984299 24303.638672 99.08152 7625.602051 99.118195 1201.230347 105.071259 13843.790039 105.822678 1315.717041 107.085693 28658.601562 109.06572 2317.377441 109.101334 48183.707031 111.081161 4866.366699 111.117012 11441.699219 112.087067 39903.007812 113.072372 7850.629883 114.103058 9936.954102 115.010239 1359.837769 115.075729 1598.319092 115.079414 2830.739014 115.086777 36891.226562 116.063324 3723.073975 116.070808 65597.617188 119.08564 16209.529297 121.06572 1926.165527 121.101357 34460.089844 122.10611 1927.461792 123.081512 2720.318115 123.116989 23961.730469 125.06073 2440.738525 125.097191 4752.977539 125.133789 2673.084229 127.112572 3796.723389 129.071747 1405.996948 130.051056 1496.119507 130.099274 6850.059082 131.087341 7235.322266 133.086212 24639.259766 133.101562 14948.324219 135.082001 2695.399658 135.116959 26155.375 136.12204 1480.065796 137.098038 5965.487305 137.132874 14021.920898 139.040985 1852.647217 139.113831 5749.882812 140.083237 1391.944702 143.087509 2967.322266 145.065857 1350.786011 145.101654 12709.591797 147.081512 1664.379028 147.11702 20802.988281 149.061035 2808.337402 149.09642 33915.640625 149.132812 15435.538086 151.077179 7573.852539 151.113602 5063.501953 151.149307 1938.066772 153.129608 5119.90625 155.01059 72485.398438 155.087021 1671.945801 157.11145 6497.278809 158.080734 6813.214844 158.09256 119023.367188 159.078812 2289.157471 159.0961 9219.105469 159.119156 15705.338867 161.062576 1261.504272 161.09816 2129.316162 161.132996 15732.083008 163.077057 1380.737549 163.113586 2702.301025 163.137833 1212.289062 163.150116 7374.224121 165.091156 75223.328125 165.12944 2060.549316 166.097015 2363.442383 167.145233 1469.462891 169.103302 2521.598145 171.069626 1589.495483 171.082947 7882.781738 171.119308 7131.818848 173.023224 6082.178223 173.095016 22009.005859 173.132874 9602.554688 175.077881 2349.466064 175.119583 63825.523438 175.151001 5361.791504 176.124802 2136.682617 177.092209 3878.72998 177.114456 6758.611816 177.13028 5635.922363 177.166901 5938.297363 179.07309 34119.015625 179.147003 1571.720093 180.075943 2356.573975 181.10437 1550.676636 183.118958 3078.038086 184.076279 6814.720703 185.135117 8299.685547 187.113754 3035.516846 187.151291 10564.359375 189.093521 2911.158447 189.129822 2235.501465 189.16394 9678.396484 191.108276 4521.700684 191.144974 1804.541992 191.181381 2314.431152 197.135269 2381.480957 199.114685 1621.707275 199.151184 3110.782471 201.130493 5832.257812 201.164871 12002.939453 203.107422 15733.848633 203.146378 3154.44458 203.18251 3064.800293 205.123123 11075.100586 205.160736 2637.697021 211.150818 2938.720215 213.167068 7452.311523 215.108749 2348.431396 215.144394 2268.38623 215.182983 7721.999023 217.125839 3039.035889 217.162109 2330.988281 217.196991 1719.904541 219.103348 1420.709106 219.14119 1582.286499 219.177368 4417.343262 223.151337 1662.120972 225.166214 2845.582031 227.146072 3076.978516 227.181763 2707.929932 229.050095 8668.994141 229.125885 2372.221191 231.140457 1966.223511 231.176468 1802.192627 233.156937 2645.533936 239.182388 2144.155273 249.188477 1729.275635 253.197083 2189.271484 255.213654 2249.070557 271.210724 1902.581909 283.177673 7099.063965 283.244965 2760.083008 285.18924 1991.786377 285.243866 10520.479492 299.206299 1680.905884 299.25827 27099.783203 300.265656 5325.69873 301.18515 1891.451904 337.256378 1986.281494 367.767426 1381.532593 369.286591 7847.134766 375.806213 1489.868774 379.338684 8865.828125 380.315582 25115.888672 381.282684 1458.776611 381.325928 7389.735352 395.301178 8432.208984 421.313263 1843.233398 421.360382 2403.169922 422.337555 18899.3125 423.334229 18028.994141 439.283447 12462.893555 439.314423 15490.180664 439.365601 305024.9375 440.280975 4341.570312 440.372162 90430.648438 441.285583 2564.376953 441.387848 11587.264648 447.348206 13880.076172 448.355377 4711.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016341308 PEPMASS=440.349 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Citrulline-C18:1 (delta mass:264.2461) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C24H45N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(28)27-21(23(29)30)18-17-20-26-24(25)31/h16,19,21H,2-15,17-18,20H2,1H3,(H,27,28)(H,29,30)(H3,25,26,31)/t21-/m0/s1 INCHIAUX=PJHRERYGFYHBLC-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341308 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341308 SCANS=2903 70.065598 325341.46875 71.049561 3778.951904 71.086067 9209.863281 72.081299 3977.364014 79.054573 23476.960938 81.033592 2004.24646 81.070221 70759.898438 83.049561 8962.243164 83.085846 54558.089844 84.044907 2604.200439 84.081192 4820.240234 85.065048 4951.293945 85.101387 6024.394043 86.023895 6286.394043 86.060394 17920.941406 86.096626 7435.015625 87.063148 2036.982178 87.092133 2573.553955 88.039642 2454.08667 91.054459 5057.252441 93.070068 38797.3125 95.049141 5072.459961 95.085747 84043.109375 96.044609 3453.890625 96.0812 9515.995117 96.086525 2106.929932 97.065048 6991.51709 97.076233 9480.577148 97.101448 38747.601562 98.060303 23148.078125 99.08075 2634.420166 100.075821 2983.772217 101.059959 46841.585938 105.069946 2888.020508 106.050179 2469.860107 107.085831 26527.238281 109.101425 42824.921875 111.080521 6310.712402 111.116982 12202.87207 112.11261 2532.142578 113.071182 299031.90625 114.055206 79196.765625 114.091644 26343.498047 115.086861 130451.148438 115.094246 4982.564941 116.034416 11135.239258 116.070763 19388.050781 119.085823 2924.18042 121.10144 66893.03125 123.07988 2521.542725 123.117279 14796.161133 124.075851 5435.575684 125.096802 2979.522461 125.132645 3469.906006 128.1073 4416.361328 132.029678 8610.367188 132.102188 3057.345947 133.101151 2816.844482 135.117065 51503.785156 137.132812 6495.41748 139.11203 2470.516602 141.066162 11064.341797 142.049988 7400.943359 142.086563 137892.78125 145.10173 2998.486084 147.116745 2080.732666 149.096497 2625.259766 149.132751 19513.392578 151.148544 8948.761719 153.12825 2118.90625 158.117966 1960.951172 159.076813 570844.0625 160.097198 262035.015625 161.100647 8635.645508 162.076035 3811.630371 162.102097 3316.624512 163.148529 5715.799316 165.16391 6541.183594 166.159271 2036.567261 174.112946 7922.85498 176.103821 8809.908203 177.164276 2941.887451 180.065948 2830.059326 188.093002 9448.871094 201.583313 2259.638428 244.361038 1803.957275 247.242798 23003.679688 264.269043 2783.494873 265.253082 47493.585938 280.264862 2318.223389 282.280518 6759.844727 361.32251 3236.489014 376.284607 12641.916016 377.316132 11157.71582 378.301605 2322.014893 379.331726 11845.542969 394.332001 2515.957275 405.312469 12326.602539 423.322632 172169.859375 440.273804 3253.68457 440.376587 48892.558594 447.346008 2812.284668 END IONS BEGIN IONS TITLE=CCMSLIB00016341309 PEPMASS=440.409 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C21:0 (delta mass:308.3074) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C27H53NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(29)28-25(27(30)31)23-24(2)3/h24-25H,4-23H2,1-3H3,(H,28,29)(H,30,31) INCHIAUX=DMVNRBDGDLVVPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341309 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341309 SCANS=2904 74.253891 0.0 74.254501 0.0 74.255104 0.0 86.087578 0.0 86.088333 0.0 86.089096 0.0 86.092125 20704.789062 86.093712 0.0 86.096748 336365.65625 86.104805 0.0 86.10556 0.0 86.106316 0.0 121.311073 0.0 121.31234 0.0 121.313606 0.0 121.31868 2862.250244 121.323685 0.0 121.324951 0.0 121.326225 0.0 132.084091 0.0 132.085541 0.0 132.086975 0.0 132.092743 16311.100586 132.095764 0.0 132.101517 270787.75 132.117172 0.0 132.118607 0.0 132.120056 0.0 141.096558 0.0 141.098145 0.0 141.099731 0.0 141.106094 3020.490967 141.112671 0.0 141.114258 0.0 141.11586 0.0 174.122223 0.0 174.124405 0.0 174.126587 0.0 174.128769 0.0 174.1353 4924.235352 174.148605 91488.734375 174.16806 0.0 174.170242 0.0 174.172424 0.0 174.174606 0.0 182.246124 0.0 182.248459 0.0 182.250793 0.0 182.260132 3079.134521 182.269501 0.0 182.271835 0.0 182.27417 0.0 202.143555 0.0 202.146271 0.0 202.149002 0.0 202.159912 3145.347656 202.170837 0.0 202.173569 0.0 202.1763 0.0 211.256851 0.0 211.25975 0.0 211.262665 0.0 211.274323 3040.918945 211.286255 0.0 211.289169 0.0 211.292068 0.0 331.135406 0.0 331.141113 0.0 331.146851 0.0 331.175415 3411.647705 331.198364 0.0 331.204071 0.0 331.209808 0.0 351.777557 0.0 351.783813 0.0 351.79007 0.0 351.815125 4782.770996 351.840271 0.0 351.846527 0.0 351.852783 0.0 352.310242 0.0 352.316528 0.0 352.322784 0.0 352.329071 0.0 352.354156 48498.734375 352.403015 0.0 352.409302 0.0 352.415558 0.0 380.300385 0.0 380.307404 0.0 380.314453 0.0 380.349609 61536.40625 380.406433 0.0 380.413483 0.0 380.420532 0.0 380.427551 0.0 393.412506 0.0 393.419891 0.0 393.427307 0.0 393.456909 3062.262695 393.479401 0.0 393.486816 0.0 393.494202 0.0 398.306152 0.0 398.31369 0.0 398.321228 0.0 398.328766 0.0 398.358917 81000.914062 398.434021 0.0 398.441589 0.0 398.449127 0.0 405.32666 0.0 405.334412 0.0 405.342163 0.0 405.380859 6621.665527 405.411835 0.0 405.419556 0.0 405.427307 0.0 423.378082 0.0 423.386322 0.0 423.394592 0.0 423.427643 4869.290039 423.460815 0.0 423.469086 0.0 423.477356 0.0 440.243469 0.0 440.252228 0.0 440.260986 0.0 440.30481 11016.619141 440.338867 0.0 440.347656 0.0 440.356415 0.0 440.365173 0.0 440.408997 42076.230469 440.470398 0.0 440.479156 0.0 440.487915 0.0 469.679535 0.0 469.689178 0.0 469.698853 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341310 PEPMASS=441.311 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C16:1 (delta mass:236.2137) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C27H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)29-25(27(31)32)20-22-21-28-24-18-16-15-17-23(22)24/h14-19,21,25,28H,2-13,20H2,1H3,(H,29,30)(H,31,32) INCHIAUX=IVDPJXYBPKCENM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341310 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341310 SCANS=2905 51.351227 1008.191467 54.456734 1185.596313 55.054714 14631.371094 55.495594 1223.03186 57.067352 1739.912598 57.070194 41851.546875 58.06575 1165.752686 58.073727 6030.345215 59.049671 5962.910156 62.060612 97420.734375 62.063885 2025.415771 63.063648 6453.632812 64.961372 1155.556641 67.054779 19297.947266 68.058083 1720.348633 68.84938 1768.037476 68.926392 1163.695557 69.069855 16068.631836 71.085754 14010.989258 72.044632 1977.01355 72.08931 5131.067871 79.054329 6393.485352 81.070229 42214.921875 81.146439 1320.938721 82.0737 4901.340332 83.085876 23809.140625 84.081032 41429.757812 84.088341 2293.505371 85.065155 54166.261719 85.083755 5389.792969 85.101624 7612.83252 86.059822 1359.20459 86.068153 8306.798828 88.075584 5229.503906 89.751076 1496.048706 91.053894 1181.353516 93.069679 6721.542969 95.085381 22853.25 96.088783 2255.105469 97.064682 1436.352051 97.100975 6845.421875 98.236237 1212.245483 102.091141 140636.03125 103.094383 28806.029297 107.085075 1792.68103 109.100784 6315.145508 117.058228 2171.780762 118.065399 23106.275391 121.101601 8133.876953 123.11628 18517.005859 124.119949 7541.589844 128.106415 3097.163574 130.065079 57146.1875 130.074982 2307.900879 132.080521 58794.136719 134.107834 1402.450195 135.116669 2171.48877 142.065948 9716.702148 144.080215 39263.621094 144.091721 2038.779541 146.060715 228624.28125 149.132355 2192.462646 159.09227 299820.8125 160.075165 7984.992188 166.732544 1185.195679 169.076828 2186.964111 170.059052 28111.908203 184.168625 5382.85791 185.173141 2267.821289 187.085434 16120.870117 188.070068 666335.25 205.096024 214362.875 237.218582 3013.041016 283.263794 121368.625 283.295624 2925.25293 284.265961 193999.3125 300.287231 21334.910156 301.291901 25860.621094 308.883453 1334.495483 331.352539 1262.772949 338.031189 1342.065186 340.318787 91332.59375 341.327148 186554.734375 378.275757 1842.282227 385.35202 3164.275635 395.306427 41419.507812 413.322021 2696.378174 440.408508 51244.226562 441.410034 426475.78125 447.345245 8542.625 448.352081 1459.540283 END IONS BEGIN IONS TITLE=CCMSLIB00016341311 PEPMASS=441.348 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C18:1 (delta mass:264.2453) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h16-19,22-23,30-31H,2-15,20-21H2,1H3,(H,29,32) INCHIAUX=CYTNXIJFIXFZES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341311 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341311 SCANS=2906 71.086113 2144.628418 79.054733 2547.466797 81.070084 15531.482422 83.085663 9471.179688 83.653557 1268.398071 84.044968 6486.934082 91.054466 3443.64209 93.069939 9364.915039 95.08567 20855.234375 97.101639 6078.363281 99.080727 2409.004639 105.070389 5569.477051 106.399155 1620.03125 107.085655 14447.640625 109.101311 14623.097656 111.081253 2823.59375 111.117279 3111.855957 115.054718 1507.992798 118.065689 4841.33252 119.086159 6400.651367 121.063202 1545.571899 121.101273 13209.412109 123.041794 10261.632812 123.080406 2038.920288 123.116714 6873.411133 125.096588 1822.910156 127.891426 1421.113525 130.065247 17046.59375 131.085526 1467.657471 132.045151 5337.394531 132.080902 22539.0 132.090179 1559.287842 133.101288 7768.974609 135.117111 12284.736328 137.058197 3110.489502 137.096542 3617.361816 137.132874 2721.32666 142.06543 2968.837402 145.101929 3724.904297 147.117523 6424.101562 148.076767 2872.594238 149.097031 1790.764771 149.133347 6137.540039 153.12767 1927.229736 159.091888 115975.804688 159.11821 4872.94043 160.075897 142647.609375 161.133438 5273.72168 163.148712 4708.064453 165.091904 5464.354004 171.11673 1515.867798 173.133087 2249.482422 175.149582 3669.581543 177.088394 2711.435547 177.102493 57792.070312 177.164444 1932.925781 179.068069 1517.762817 181.084427 3336.588135 187.149017 4052.200195 187.729126 1649.641724 189.164291 1801.547607 191.180054 2113.963135 193.160843 2467.815674 196.906387 1447.845825 201.164429 2964.218262 203.179977 3550.640869 209.079819 2387.26001 213.165329 1846.68396 215.179626 1975.977417 217.195724 2594.494141 223.095093 1750.019165 237.109909 1971.101929 267.12149 1904.221924 271.120148 1576.60022 309.128387 1853.609741 349.396393 1885.216309 392.452576 1620.974976 423.334656 22158.962891 441.212311 5856.986816 441.356873 44286.1875 454.644836 1638.596436 END IONS BEGIN IONS TITLE=CCMSLIB00016341312 PEPMASS=441.38 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C18:0 (delta mass:266.2612) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C24H48N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(29)28-21(23(30)31)18-17-20-27-24(25)26/h21H,2-20H2,1H3,(H,28,29)(H,30,31)(H4,25,26,27) INCHIAUX=NKGQJPIKJYXDCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341312 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341312 SCANS=2907 55.054794 30551.347656 57.034168 2837.771729 57.070423 108890.8125 58.073784 2467.944336 59.049759 6120.431152 60.056149 119304.304688 61.870892 4438.647461 62.060532 4675.302246 63.56329 2228.014648 67.054611 53989.804688 69.033875 3929.111816 69.070274 73817.914062 70.065475 510265.59375 71.049522 57429.523438 71.068901 5294.191895 71.085892 105264.0 72.081139 57575.238281 74.023903 15938.600586 74.096786 2966.673828 74.335052 2037.33313 79.054451 22113.427734 81.070084 159422.125 82.073288 5223.393555 83.049271 13212.663086 83.085709 57503.859375 84.080864 32050.515625 85.028427 9853.317383 85.064964 12357.422852 85.076279 4235.049316 85.101288 46126.972656 86.059868 3486.509033 86.096535 65793.09375 87.044052 11479.375977 87.099876 4001.089355 88.075745 20498.730469 89.059998 5156.449219 91.054283 9638.532227 93.069969 57001.375 94.073181 3610.474854 95.04924 12442.926758 95.060501 22726.890625 95.085587 200388.640625 96.08091 2815.811523 96.088814 5070.493652 97.064842 10263.384766 97.076233 30890.630859 97.101219 57728.207031 98.060143 15121.238281 99.080521 15445.198242 100.038956 2776.466309 103.122704 5087.079102 105.069855 31036.027344 107.085533 79757.328125 108.088722 3019.248291 109.064728 10421.279297 109.101212 204735.375 110.02346 3821.739746 110.104485 14047.211914 111.080482 16386.634766 111.11673 19645.146484 112.086937 290966.09375 113.070961 65407.351562 113.096123 5944.635742 114.055077 3455.619629 114.102585 74705.703125 115.086624 230304.5 116.070618 395952.25 117.074738 3554.086426 119.085663 43985.46875 119.208153 2433.947266 120.088577 3213.636963 121.064865 9759.59082 121.101196 90599.445312 122.104614 4391.729004 123.080414 14078.933594 123.108345 3017.376221 123.116737 86905.445312 124.075516 3464.929932 124.12043 3920.221191 125.060043 2669.978027 125.096222 19280.837891 125.132729 2618.044189 127.075661 3319.434814 127.112038 18217.210938 130.087845 4615.005859 130.097366 70682.890625 131.085266 18412.576172 133.086182 4392.133301 133.101379 54045.730469 135.080414 11500.041016 135.116852 65752.171875 136.120529 3872.129639 137.096603 25198.802734 137.132309 25280.951172 139.111801 11967.080078 140.068222 15149.838867 140.08194 11005.402344 140.960648 2765.76709 141.066055 13641.832031 143.085785 4177.328125 143.10701 3541.438232 143.117279 3823.527588 144.080811 47430.242188 145.101044 31288.996094 147.116943 53108.195312 149.096207 194590.96875 149.132553 47137.105469 150.099396 5083.500488 150.13681 2795.730713 151.075424 89837.773438 151.111877 21120.757812 151.148056 6086.515625 153.127533 10765.322266 155.011047 3102.630371 155.106461 3039.977051 157.110031 29497.587891 158.09256 816524.1875 159.077271 18475.453125 159.095505 12783.22168 159.116852 37974.925781 160.120239 2944.784424 160.145218 9443.936523 161.132843 45110.53125 162.135757 3379.523926 163.111969 12048.717773 163.148468 23749.78125 165.091095 396179.5625 165.163315 2866.255859 166.095123 31927.882812 167.070053 11175.53418 169.101822 3788.44751 169.122238 4419.32373 171.077652 2754.707031 171.116959 13989.443359 173.132538 31820.396484 175.119156 439926.625 175.147034 29427.310547 176.122208 5354.452637 177.090897 16981.019531 177.127335 4214.723145 177.163864 11062.288086 179.106628 4661.551758 183.117462 3098.817871 185.131973 15710.412109 187.036682 129036.0625 187.109268 2810.722168 187.12384 36107.925781 187.14798 24283.863281 188.040009 4348.791504 188.126526 4511.135742 189.091034 13649.835938 189.127274 21014.546875 189.163696 34340.492188 190.167068 13778.258789 191.00029 4712.689453 191.106873 41324.808594 191.143127 5361.679688 191.180023 4951.194336 192.047516 11554.351562 193.15863 4395.043457 193.609848 3044.48584 197.132553 4750.484375 199.147919 13906.166992 200.048477 5471.602539 201.0569 3471.873535 201.163559 24185.068359 202.154663 11255.43457 203.105865 15465.634766 203.142426 4753.564941 203.179413 19436.513672 205.122467 37020.773438 205.157257 4604.839355 206.125443 11108.032227 207.101013 4473.974609 207.133759 2769.936523 207.174637 4112.33252 213.164322 13233.567383 215.17984 16808.314453 217.054245 4096.370605 217.122437 11003.297852 217.195908 10446.448242 219.174667 5562.558105 225.09314 3042.298828 227.179153 6115.52002 229.195312 10992.807617 231.174515 4522.005859 237.16304 3515.216064 241.195633 4875.293457 243.141098 2909.989502 247.206085 3960.85498 253.196594 4013.397949 255.210831 13726.65918 266.28363 4140.148926 268.301025 18228.015625 269.225708 4334.88623 269.30368 3950.996338 271.241516 2917.292236 273.220581 2979.763916 277.216522 3838.583496 279.235229 3659.564209 283.241821 3576.369629 284.294495 30780.873047 289.219269 3509.575928 289.251251 9196.888672 294.315216 24770.839844 296.297028 2597.11792 299.259064 15454.551758 300.261322 10922.760742 301.110168 10614.366211 320.294525 5539.367188 324.327301 9276.367188 326.305847 3251.451172 336.328491 3430.653564 337.357086 2774.247559 338.342438 19946.087891 341.353119 49476.03125 342.356323 18138.113281 350.339935 2804.940674 351.344238 4639.938477 355.297791 4343.394043 363.336823 4951.418457 378.347229 10375.037109 380.360962 3282.997803 381.315796 4448.840332 381.349335 50721.558594 382.331665 191042.5625 383.33429 14909.480469 387.335052 3176.955811 396.254456 3026.209717 398.375122 5066.174316 423.372498 30512.570312 424.353882 189176.640625 425.356628 17478.605469 440.311493 16360.628906 440.38327 12223.46875 441.295898 129172.046875 441.38028 1899864.75 442.306763 29057.705078 442.383789 160235.828125 447.348145 22491.423828 448.353851 3313.725586 END IONS BEGIN IONS TITLE=CCMSLIB00016341313 PEPMASS=441.384 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C19:0 (delta mass:280.2765) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C29H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29(32)30-24-23-26-25-31-28-21-19-18-20-27(26)28/h18-21,25,31H,2-17,22-24H2,1H3,(H,30,32) INCHIAUX=SVHQQAYRBUGTAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341313 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341313 SCANS=2908 75.107574 4023.067627 77.301949 3303.452881 80.186821 3005.607422 80.779709 2907.125977 81.069809 25597.789062 83.085625 16958.185547 85.101273 4423.227051 89.038429 3346.556885 91.054024 4464.249023 95.085564 32526.082031 97.101303 19241.8125 99.928238 3906.350586 103.054413 4270.044922 103.202393 4196.137695 109.100983 27017.521484 111.116959 8382.670898 115.05394 14832.394531 117.057045 7443.822754 117.06987 46109.433594 118.064896 11114.907227 123.116745 7811.649902 127.054176 4875.125977 128.048843 4414.202637 132.080719 29715.761719 143.073105 30586.080078 144.080688 7391936.5 145.064789 8448.612305 146.095764 3838.542969 155.059891 11221.214844 159.091553 7598.521973 161.107208 794668.875 172.075211 22905.132812 273.858215 4232.344727 288.332306 3923.639404 298.310211 103256.617188 324.326965 29971.179688 377.988434 4269.647949 380.763062 4047.757568 406.344604 3756.934326 412.359711 6120.071777 424.357117 324535.21875 441.383514 441821.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016341314 PEPMASS=442.298 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C18:3 (delta mass:260.2172) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h12-21,25,29H,2-11,22H2,1H3,(H,28,30)(H,31,32) INCHIAUX=WHGTXMFBTJQWPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341314 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341314 SCANS=2909 75.026489 21689.064453 77.038704 2791.289551 79.05442 41816.480469 81.069992 201944.9375 82.07338 2997.943604 83.085701 43569.824219 84.044525 5513.731934 85.028458 21175.769531 85.06498 3537.991943 85.101166 24488.492188 87.044212 12396.701172 88.03933 898753.0625 88.075554 4508.096191 89.042503 28036.498047 89.059593 2907.628906 91.054169 132810.484375 93.069839 59708.09375 95.049156 18295.755859 95.08548 207695.734375 96.088943 2817.391357 97.064766 18055.654297 97.101074 38873.84375 99.080482 5730.17627 100.039268 2528.88623 102.054611 4113.611328 103.054192 3186.433105 105.069786 28392.0625 105.536041 2404.753418 107.04895 22555.701172 107.085518 54611.222656 107.092117 3157.916748 109.064911 2837.851074 109.101151 109014.851562 111.08033 5178.025879 111.11657 8933.59082 112.991798 4912.295898 112.999725 130566.078125 113.095909 3781.994385 114.055054 9579.853516 116.070625 111459.125 116.079056 3574.831543 117.036606 23278.283203 118.065109 4605.719727 119.04911 257430.8125 119.085365 41236.746094 120.080872 28852.574219 121.064896 35443.386719 121.084137 11669.397461 121.101212 54193.710938 123.043983 274149.96875 123.080017 2420.731689 123.116745 64640.285156 123.124878 4441.535156 124.970039 3651.127441 125.096169 4244.549316 126.054733 2899.39209 127.111908 4139.776367 131.086029 4347.706055 133.101212 44426.019531 135.116669 35309.761719 136.075668 2926230.25 137.095627 3242.123291 137.132294 19604.035156 138.091171 19529.378906 139.112305 3229.859619 141.127045 2854.348389 145.031784 43061.671875 145.101074 4044.440674 146.034943 2947.724121 147.044006 241620.28125 147.11676 28188.632812 148.042786 11882.578125 148.734543 2593.581543 149.026566 30519.335938 149.132629 32589.480469 150.746246 2698.076904 151.14798 11732.140625 152.142868 2047.628784 155.143555 4593.025879 157.06456 2693.544922 159.07666 4781.242676 159.116699 5343.650391 161.132416 43381.253906 162.056915 3415.031738 163.042282 179880.59375 163.148163 28088.757812 164.045578 14682.973633 165.054626 2051625.5 165.163864 3297.607178 169.025986 393468.875 170.029099 21908.505859 170.081543 4310.409668 171.03067 2850.581055 173.132446 4487.469238 175.148193 27017.091797 177.163864 12311.495117 179.17897 10757.095703 180.068848 637925.375 180.102219 12672.101562 181.072342 48189.597656 181.105042 4946.264648 182.0811 2648980.25 187.03688 4429.336426 187.146576 2197.226807 189.163345 11292.02832 190.12204 4388.128906 191.17955 4305.73291 196.134018 2676.391357 201.16394 2764.483887 217.195572 4248.680664 228.048096 3099.845703 236.128189 3264.320801 245.226059 47411.5 254.137527 4412.134766 261.222046 4726.563477 263.237305 32374.625 275.237732 3662.241211 290.248047 9583.102539 292.261139 17528.410156 301.251648 3577.571533 313.272827 154529.625 314.276794 40088.230469 318.278717 83534.046875 319.28363 19872.21875 320.221863 9041.892578 320.291412 3566.192383 352.248383 11271.427734 375.251129 12624.248047 378.300262 1205828.25 379.303436 362524.5625 380.306671 36274.621094 381.280365 8861.939453 398.305115 79433.234375 407.254852 21612.046875 408.259888 5063.196777 410.274139 20415.263672 411.278656 3860.800049 423.321564 3012.321045 442.299469 31484.136719 442.391083 3085.321045 443.30658 4679.674316 443.393921 2865.937012 444.309845 41135.472656 447.347198 53156.816406 448.350525 14159.750977 END IONS BEGIN IONS TITLE=CCMSLIB00016341315 PEPMASS=442.304 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C20:4 (delta mass:286.2273) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C26H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(30)29-24(26(31)32)20-23-21-27-22-28-23/h12-19,21-22,24H,2-11,20H2,1H3,(H,27,28)(H,29,30)(H,31,32) INCHIAUX=JGFWZAKKGSIBGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341315 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341315 SCANS=2910 93.045486 77.0 98.98278 107.0 110.069908 2758.0 111.072609 201.0 155.008362 262.0 156.07576 3120.0 157.078644 334.0 396.300049 188.0 442.30307 614.0 443.302643 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341316 PEPMASS=442.306 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histidine-C20:4 (delta mass:286.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C26H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(30)29-24(26(31)32)20-23-21-27-22-28-23/h12-19,21-22,24H,2-11,20H2,1H3,(H,27,28)(H,29,30)(H,31,32) INCHIAUX=JGFWZAKKGSIBGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341316 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341316 SCANS=2911 51.135059 1413.08252 55.05481 2894.69751 56.050144 1515.820435 63.428486 1467.822388 67.054565 8741.21875 69.070312 3811.060547 70.065468 5069.271484 71.049629 1873.832275 71.085892 1585.050659 72.081146 5695.062988 79.054474 6480.128418 81.070076 11695.174805 81.769691 2115.632324 82.052681 1737.341064 82.065407 3824.673828 83.060486 11783.299805 83.085594 1628.912598 84.044594 3508.2854 84.076515 1574.950317 84.081039 6584.34375 85.028389 3593.769531 86.096535 4270.51123 91.054291 5353.319824 93.044777 10837.204102 93.069794 8934.119141 95.06041 30047.664062 95.080048 2352.963379 95.085258 9930.324219 104.967781 2258.105957 105.069862 15401.955078 107.085587 5739.404785 109.101257 4067.611328 110.071289 722485.625 111.073997 1734.532104 112.0868 8678.869141 115.086731 5839.161133 119.085609 5777.814941 119.939407 1575.626587 120.080795 9620.970703 121.101212 3812.135498 122.09626 3921.406982 123.116119 2120.574707 128.070557 32319.369141 129.069656 1816.397949 129.102356 6360.359375 130.049896 4360.154297 131.086166 3193.92334 133.101013 2524.789062 136.075836 4325.045898 138.066147 4596.45752 145.101501 3153.843994 146.295044 1813.865112 147.076126 4938.996094 147.116287 2363.989014 149.095047 2460.099365 156.076828 510145.21875 157.09996 2131.065918 160.112167 1691.673218 166.085419 3925.186279 182.081009 4586.073242 226.159531 2094.391602 237.055756 1786.854614 286.201202 3213.09375 396.300598 33251.605469 410.235077 2197.161865 410.301666 3935.019287 424.248535 7146.988281 424.299103 9852.009766 441.095398 1623.641602 442.171173 3795.810059 442.240234 10328.469727 442.30481 136213.09375 443.238403 6008.500488 END IONS BEGIN IONS TITLE=CCMSLIB00016341317 PEPMASS=443.327 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C16:0 (delta mass:238.2298) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C27H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)29-25(27(31)32)20-22-21-28-24-18-16-15-17-23(22)24/h15-18,21,25,28H,2-14,19-20H2,1H3,(H,29,30)(H,31,32) INCHIAUX=YFPVRCYDDXYINM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341317 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341317 SCANS=2912 57.07019 1374.200806 71.11203 1009.794434 82.209854 1274.474731 90.976753 1736.84729 93.169121 1296.708374 130.065094 2462.542725 144.080887 1233.196533 146.060196 7175.819824 159.091751 22533.681641 160.746323 1476.867676 163.259338 1320.528931 184.786865 1135.677612 188.053848 2460.938232 188.070786 63707.449219 189.073349 2178.589355 194.854294 1320.937256 205.097717 22195.449219 264.053406 1384.390625 374.370819 1314.465698 END IONS BEGIN IONS TITLE=CCMSLIB00016341318 PEPMASS=443.327 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C16:0 (delta mass:238.2301) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C27H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)29-25(27(31)32)20-22-21-28-24-18-16-15-17-23(22)24/h15-18,21,25,28H,2-14,19-20H2,1H3,(H,29,30)(H,31,32) INCHIAUX=YFPVRCYDDXYINM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341318 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341318 SCANS=2913 79.054802 4465.980469 81.070488 61717.398438 83.086151 66206.421875 85.1017 34149.175781 88.039742 5057.577637 89.039154 5584.961426 91.054611 8138.005371 93.070496 11854.722656 95.086021 76235.804688 97.101593 19970.316406 105.07019 9066.995117 107.08606 23214.804688 109.101639 55043.328125 111.117348 6954.051758 115.054718 12527.844727 117.05761 9916.591797 118.065208 65999.90625 119.085403 9489.078125 121.10141 14930.641602 123.043358 3754.585449 123.117233 21631.970703 125.132477 20917.78125 127.769234 4379.701172 130.065277 319812.375 131.085419 4177.774902 132.080872 185175.109375 133.100983 10933.788086 135.080978 4883.096191 135.117081 8530.446289 137.132523 8056.987793 142.065125 18006.822266 143.072311 8940.432617 144.044632 8751.092773 144.080902 127908.726562 145.065475 5139.544922 145.101059 4178.279297 146.060104 779435.5 147.117081 11329.019531 149.132828 14525.435547 157.064865 12057.290039 158.084503 5074.320312 159.091751 2097343.5 160.075745 36916.21875 161.059784 5269.503906 161.095612 3580.299805 161.132462 8708.079102 163.074783 4636.547852 163.148758 10126.925781 169.076324 29671.738281 170.060135 116466.898438 171.080765 10681.420898 173.081696 7741.626465 173.132004 4251.64209 175.075027 19472.375 175.147736 4629.944336 177.090836 12206.273438 177.165207 5519.270996 184.073608 5009.368652 187.075027 30289.195312 187.08844 125969.859375 188.070663 5556485.0 189.091431 15354.216797 191.106277 13789.87793 197.095688 5200.418457 201.090515 5315.865234 203.106842 4645.165039 205.097275 2184261.0 213.091446 8917.609375 215.106125 7992.933105 217.122711 4073.952637 225.75618 7151.77832 227.106812 16424.146484 229.12178 10219.631836 239.106812 6106.9375 239.23671 12197.543945 241.122681 14017.106445 255.138184 10087.104492 255.173462 8233.893555 256.264618 18393.615234 263.142456 4687.48584 265.159668 9805.000977 281.153351 59492.324219 283.168945 80173.234375 283.200043 5343.561523 296.258881 9584.736328 301.179871 10653.069336 309.223053 6342.146973 323.199066 8203.035156 337.216583 17698.90625 342.613556 4375.579102 379.305176 19313.369141 380.295959 20314.080078 389.284424 13470.652344 397.321289 337848.03125 407.294922 76384.664062 425.312012 63343.820312 426.298035 12165.956055 443.323547 80227.890625 447.351959 5283.047852 END IONS BEGIN IONS TITLE=CCMSLIB00016341319 PEPMASS=443.333 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C16:0 (delta mass:238.2359) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C27H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)29-25(27(31)32)20-22-21-28-24-18-16-15-17-23(22)24/h15-18,21,25,28H,2-14,19-20H2,1H3,(H,29,30)(H,31,32) INCHIAUX=YFPVRCYDDXYINM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341319 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341319 SCANS=2914 55.054787 2762.855957 57.03405 6041.195801 57.070404 7367.17041 59.099327 1145.290894 63.295513 1171.73999 65.016937 1088.925293 67.054565 3069.557617 68.362732 1394.689575 69.070229 11644.457031 71.04953 25893.166016 71.085976 17695.070312 81.07016 9320.063477 81.826042 1227.840576 83.085701 12762.864258 85.065086 2330.113281 85.10128 2536.068604 85.996315 1016.327637 89.06012 4783.42041 93.069977 1555.317749 95.085571 13998.933594 97.101273 14627.242188 99.080505 14504.581055 99.320877 1329.31604 107.085365 2047.313232 109.101097 7485.519043 111.11702 6497.535156 114.824844 1206.669067 121.101402 2011.207764 123.116364 3051.683594 127.111557 2096.176758 130.065552 1812.866455 132.080536 1693.27356 133.101532 2610.603271 137.132538 2206.335693 145.085922 48386.230469 146.059875 10005.119141 147.116776 2281.825195 149.133072 2584.682129 159.092087 25426.738281 161.132599 2121.402588 173.117691 9966.447266 188.070633 69416.242188 189.074341 2371.757324 205.097443 21902.199219 220.066864 1268.089844 267.362579 1303.341675 299.258179 8462.193359 353.972351 1276.07605 355.285004 7463.812012 374.451904 1351.330566 425.326965 28622.916016 426.330811 2770.080078 442.313263 1858.667847 443.276062 2011.235229 END IONS BEGIN IONS TITLE=CCMSLIB00016341320 PEPMASS=443.363 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C18:0 (delta mass:266.2607) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) INCHIAUX=FKWHKBXVLNKTGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341320 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341320 SCANS=2915 95.085915 266.0 105.071091 135.0 109.102249 198.0 115.05407 673.0 116.057755 170.0 117.056839 651.0 130.066452 124.0 131.049484 93.0 132.042923 84.0 132.080444 2521.0 133.066071 532.0 134.06395 223.0 142.065704 586.0 143.070221 272.0 148.075302 1146.0 159.069153 1027.0 159.865479 75.0 159.90593 89.0 159.953522 75.0 159.988251 105.0 160.075577 135601.0 160.13913 93.0 160.154175 144.0 161.07901 15416.0 162.082443 925.0 162.214188 91.0 170.061081 197.0 175.082794 157.0 177.056076 84.0 177.102661 2727.0 178.104553 310.0 184.070847 96.0 186.057449 84.0 188.068344 601.0 189.067429 82.0 202.086914 100.0 216.101486 131.0 284.297119 1279.0 285.299072 238.0 310.309692 1100.0 311.309204 144.0 398.342804 95.0 408.328949 152.0 409.329315 129.0 414.33429 201.0 425.357483 114.0 426.336517 6064.0 427.340057 1836.0 428.342255 399.0 443.286407 77.0 443.3638 1505.0 444.366669 566.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341321 PEPMASS=443.363 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C18:0 (delta mass:266.2613) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) INCHIAUX=FKWHKBXVLNKTGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341321 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341321 SCANS=2916 115.054207 172.0 132.080292 208.0 160.075668 14442.0 161.07785 1832.0 162.081497 161.0 177.101562 364.0 188.069016 122.0 284.293365 141.0 310.316956 78.0 426.336914 765.0 427.349762 241.0 443.359802 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341322 PEPMASS=444.31 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C18:2 (delta mass:262.2284) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h14-21,25,29H,2-13,22H2,1H3,(H,28,30)(H,31,32) INCHIAUX=KVKLPHKWINOHIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341322 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341322 SCANS=2917 57.795338 1538.481812 61.194241 1824.022827 61.321873 1707.58728 67.054901 2539.684326 69.070595 3639.886475 81.070229 9367.368164 82.073891 2611.280762 88.256287 1732.460571 91.054352 2196.73291 93.07032 5220.487793 94.073685 2001.06604 95.085953 24335.904297 96.089127 13632.68457 97.101753 1862.190796 97.984558 1515.572632 105.07019 2908.870605 107.085655 8769.802734 108.089005 4616.06543 109.101295 13308.454102 110.104675 8206.713867 111.08062 3761.215332 112.083878 2363.576416 113.350731 1879.028076 119.085754 3148.546875 120.088829 3544.059326 121.101128 8146.120117 122.10437 4818.314941 123.044044 13639.671875 123.11676 6281.415039 128.676056 2118.464111 133.101456 6349.387695 134.104614 4680.745117 135.11673 7448.140137 136.075546 28162.921875 136.1203 8094.70459 137.132553 2276.208008 138.135986 3927.338135 139.111435 2652.789307 140.115433 4052.056152 146.104126 2530.504883 147.117233 4545.85791 149.132462 5032.35791 150.135757 6967.389648 156.251678 1935.18689 159.117538 2188.953125 160.120148 2352.987793 161.132034 5772.282715 162.134888 2933.584717 163.148544 4261.190918 164.151794 3631.556396 165.05455 19793.792969 165.090942 2210.981201 166.130569 2235.755371 173.13269 2125.029785 174.135239 2419.5 175.148697 2249.274658 176.151642 4706.009766 178.167603 5524.599609 182.081024 27642.917969 187.063995 1979.564087 188.151718 2106.379883 189.164307 2087.189941 189.728149 1875.508057 190.166168 3401.384033 192.182541 2684.820801 196.17778 3858.740723 202.16745 3790.624023 203.176117 1920.237915 204.182053 6358.362793 205.186569 3397.205566 211.395004 1750.891357 216.182449 3380.131836 221.18306 2188.162842 230.197647 4581.447266 231.200989 2631.028564 235.197037 2437.828125 256.211853 2237.723633 425.369354 10289.191406 426.370331 3360.707764 442.247589 2116.555908 443.322876 3116.07666 443.380127 9802.567383 444.32074 2260.779053 END IONS BEGIN IONS TITLE=CCMSLIB00016341323 PEPMASS=444.31 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C18:2 (delta mass:262.229) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h14-21,25,29H,2-13,22H2,1H3,(H,28,30)(H,31,32) INCHIAUX=KVKLPHKWINOHIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341323 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341323 SCANS=2918 50.513268 3798.631104 53.002678 4918.725586 53.038986 20425.955078 55.018257 7779.793945 55.054573 132864.578125 57.033905 5508.994629 57.07016 58518.660156 63.257263 3540.052734 65.038506 39394.679688 67.054337 572666.125 69.069954 139394.1875 70.065086 4002.229248 71.049133 8954.620117 71.0858 28453.632812 72.081169 4419.405762 74.096443 5494.098145 77.038689 18916.240234 77.438744 4253.0625 79.054237 181490.40625 79.85601 4314.006348 81.069878 671781.125 83.049164 8263.490234 83.085487 91539.796875 85.028412 31840.84375 85.064926 5457.117188 85.101219 8077.05957 86.096588 17284.044922 91.054199 1021905.6875 93.069893 197396.3125 95.049095 193517.65625 95.085495 493843.15625 97.064857 48290.683594 97.101173 45343.753906 99.080513 19158.277344 103.054306 43727.292969 105.069908 95082.398438 106.065514 3936.356445 107.048958 89243.273438 107.085495 120437.65625 109.064857 34401.507812 109.10125 237026.859375 111.080338 26230.732422 111.116714 7337.230957 113.096161 5777.333984 117.069977 6354.998535 118.064957 48611.445312 119.049133 1364401.25 119.085495 82069.984375 120.080772 243755.4375 120.089386 9982.439453 121.06469 76411.078125 121.101112 109966.046875 123.043991 1603645.625 123.116837 88882.851562 125.096443 5642.179688 126.021408 4784.383301 131.050156 4087.185791 131.085678 9538.50293 132.101654 7350.422852 133.101212 92584.789062 135.116638 50038.5 136.075714 6569466.5 137.059509 22687.007812 137.09613 5785.580566 137.132553 27947.658203 138.091431 32549.152344 141.12709 9598.052734 145.10173 15568.30957 147.043976 704184.6875 147.107132 4217.577148 147.116974 41871.535156 148.075958 4034.149414 149.13266 46260.601562 151.075241 27831.082031 151.148407 10474.561523 155.142944 19412.1875 157.1017 5233.713379 159.117111 8153.335938 161.132309 63907.511719 163.111053 6066.784668 163.148041 40137.664062 164.037415 7089.701172 164.071228 4676.628418 165.054611 2927389.0 165.163773 17922.707031 166.086105 88286.515625 166.17984 3847.111816 173.132599 10350.744141 175.148041 42977.027344 176.144043 4195.178711 177.128235 4043.583008 177.163208 9389.068359 179.180023 20376.162109 182.081177 5029649.0 187.147995 7349.389648 189.163727 9723.522461 203.106903 5261.683594 203.178299 6869.405762 213.162506 4525.888184 223.105865 4546.23584 243.211227 4699.330566 245.226242 123025.828125 261.221527 5256.372559 263.237274 73419.101562 292.262787 44745.675781 319.240845 8942.3125 345.844238 5142.128906 360.254242 9594.082031 367.334656 6897.954102 381.278534 8149.232422 398.305023 288736.875 426.302643 33601.484375 444.256317 31959.716797 444.311584 183710.515625 444.368988 13290.350586 END IONS BEGIN IONS TITLE=CCMSLIB00016341324 PEPMASS=444.31 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C18:2 (delta mass:262.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h14-21,25,29H,2-13,22H2,1H3,(H,28,30)(H,31,32) INCHIAUX=KVKLPHKWINOHIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341324 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341324 SCANS=2919 74.253098 0.0 74.2537 0.0 74.254311 0.0 79.049179 0.0 79.049843 0.0 79.050507 0.0 79.054512 113562.578125 79.058594 0.0 79.059258 0.0 79.059921 0.0 81.063606 0.0 81.064301 0.0 81.064995 0.0 81.069839 647143.0 81.07608 0.0 81.076775 0.0 81.077469 0.0 82.068405 0.0 82.069107 0.0 82.069809 0.0 82.073341 46339.871094 82.076859 0.0 82.07756 0.0 82.078262 0.0 83.045288 0.0 83.046005 0.0 83.04673 0.0 83.049599 12729.521484 83.052498 0.0 83.053215 0.0 83.053932 0.0 83.079788 0.0 83.080505 0.0 83.081223 0.0 83.085533 101885.898438 83.08979 0.0 83.090515 0.0 83.091232 0.0 85.060318 0.0 85.061058 0.0 85.061806 0.0 85.064781 13046.97168 85.067757 0.0 85.068504 0.0 85.069244 0.0 85.096046 0.0 85.096786 0.0 85.097534 0.0 85.101257 19548.3125 85.10482 0.0 85.105568 0.0 85.106308 0.0 91.046852 0.0 91.047676 0.0 91.0485 0.0 91.054268 535610.875 91.060944 0.0 91.061768 0.0 91.062592 0.0 91.919235 0.0 91.920074 0.0 91.920906 0.0 91.921745 0.0 91.922577 0.0 91.923416 0.0 91.924255 0.0 91.925087 0.0 91.925926 0.0 91.929268 11871.509766 91.93261 0.0 91.933449 0.0 91.93428 0.0 92.051453 0.0 92.052292 0.0 92.053131 0.0 92.05732 28268.197266 92.061516 0.0 92.062355 0.0 92.063194 0.0 93.062485 0.0 93.063332 0.0 93.064186 0.0 93.070145 165270.6875 93.074326 0.0 93.07518 0.0 93.076035 0.0 93.076881 0.0 95.041824 0.0 95.042709 0.0 95.043587 0.0 95.048859 92794.078125 95.054214 0.0 95.055092 0.0 95.055969 0.0 95.074432 0.0 95.075317 0.0 95.076195 0.0 95.077072 0.0 95.077957 0.0 95.078835 0.0 95.079712 0.0 95.080589 0.0 95.085831 516474.625 95.092896 0.0 95.093773 0.0 95.09465 0.0 96.082169 0.0 96.083061 0.0 96.083954 0.0 96.088425 28824.087891 96.093826 0.0 96.094719 0.0 96.095612 0.0 97.058884 0.0 97.059792 0.0 97.060692 0.0 97.064323 23550.714844 97.068855 0.0 97.069763 0.0 97.070671 0.0 97.094261 0.0 97.095169 0.0 97.096077 0.0 97.101524 58204.976562 97.106094 0.0 97.107002 0.0 97.10791 0.0 105.06208 0.0 105.063103 0.0 105.064125 0.0 105.070251 64349.140625 105.075333 0.0 105.076355 0.0 105.077377 0.0 107.040581 0.0 107.041634 0.0 107.042679 0.0 107.048988 126129.921875 107.055428 0.0 107.056473 0.0 107.057526 0.0 107.077492 0.0 107.078545 0.0 107.079597 0.0 107.085899 103482.03125 107.091072 0.0 107.092117 0.0 107.09317 0.0 109.058289 0.0 109.059372 0.0 109.060448 0.0 109.064774 14531.18457 109.069069 0.0 109.070145 0.0 109.071228 0.0 109.091759 0.0 109.092842 0.0 109.093925 0.0 109.101486 386959.96875 109.107994 0.0 109.10907 0.0 109.110153 0.0 110.097336 0.0 110.098434 0.0 110.099525 0.0 110.103912 27722.853516 110.109383 0.0 110.110474 0.0 110.111572 0.0 111.073532 0.0 111.074646 0.0 111.075752 0.0 111.0802 14595.485352 111.084755 0.0 111.085861 0.0 111.086975 0.0 112.991333 0.0 112.99247 0.0 112.993614 0.0 113.00045 88795.796875 113.006065 0.0 113.007202 0.0 113.008347 0.0 114.10334 0.0 114.1045 0.0 114.105652 0.0 114.110283 13370.795898 114.114876 0.0 114.116028 0.0 114.117188 0.0 118.056519 0.0 118.057739 0.0 118.058952 0.0 118.065033 22130.048828 118.071144 0.0 118.072365 0.0 118.073586 0.0 119.03598 0.0 119.037209 0.0 119.038445 0.0 119.04953 923684.3125 119.058182 17225.089844 119.060745 0.0 119.061981 0.0 119.06321 0.0 119.064445 0.0 119.075539 0.0 119.076767 0.0 119.078003 0.0 119.085396 90217.484375 119.091454 0.0 119.092682 0.0 119.093918 0.0 119.095146 0.0 120.042641 0.0 120.043884 0.0 120.045135 0.0 120.05262 60505.992188 120.058853 0.0 120.060097 0.0 120.061348 0.0 121.054512 0.0 121.055779 0.0 121.057037 0.0 121.064621 82451.78125 121.072044 0.0 121.073311 0.0 121.074577 0.0 121.091003 0.0 121.09227 0.0 121.093529 0.0 121.10112 154142.21875 121.10878 0.0 121.110039 0.0 121.111305 0.0 123.027603 0.0 123.0289 0.0 123.03019 0.0 123.044434 987279.4375 123.054855 0.0 123.056145 0.0 123.057442 0.0 123.072983 0.0 123.07428 0.0 123.075569 0.0 123.08075 12721.320312 123.085884 0.0 123.087181 0.0 123.088478 0.0 123.106613 0.0 123.10791 0.0 123.109207 0.0 123.116982 174511.875 123.124855 0.0 123.126152 0.0 123.127449 0.0 124.038345 0.0 124.039658 0.0 124.040962 0.0 124.047516 70120.734375 124.05423 0.0 124.055542 0.0 124.056854 0.0 133.089706 0.0 133.091156 0.0 133.092621 0.0 133.101364 110232.820312 133.109695 0.0 133.111145 0.0 133.11261 0.0 135.105698 0.0 135.107193 0.0 135.108673 0.0 135.116119 100113.039062 135.125366 0.0 135.126862 0.0 135.128357 0.0 136.044846 0.0 136.046356 0.0 136.047852 0.0 136.049362 0.0 136.050873 0.0 136.052368 0.0 136.053879 0.0 136.055374 0.0 136.058395 49733.769531 136.074966 9944395.0 136.091522 0.0 136.093018 0.0 136.094528 0.0 136.096039 0.0 136.097534 0.0 136.099045 0.0 136.100555 0.0 136.102264 0.0 136.10376 0.0 136.10527 0.0 136.106781 0.0 137.06369 0.0 137.065216 0.0 137.066742 0.0 137.078918 949564.875 137.089371 0.0 137.090881 0.0 137.092407 0.0 137.121338 0.0 137.122864 0.0 137.12439 0.0 137.132004 52654.78125 137.139618 0.0 137.141144 0.0 137.14267 0.0 138.072067 0.0 138.073608 0.0 138.07515 0.0 138.081299 16779.283203 138.09053 61082.46875 138.099823 0.0 138.101364 0.0 138.102905 0.0 147.022964 0.0 147.024643 0.0 147.026337 0.0 147.02803 0.0 147.029724 0.0 147.031418 0.0 147.043274 787099.125 147.058563 0.0 147.060242 0.0 147.061935 0.0 147.104233 0.0 147.105927 0.0 147.10762 0.0 147.117783 93185.0 147.126038 0.0 147.127731 0.0 147.129425 0.0 148.034149 0.0 148.035858 0.0 148.037567 0.0 148.047821 94957.398438 148.056564 0.0 148.058273 0.0 148.059982 0.0 149.120026 0.0 149.12175 0.0 149.123474 0.0 149.132111 78318.835938 149.142471 0.0 149.144196 0.0 149.145935 0.0 151.061218 0.0 151.062973 0.0 151.064743 0.0 151.075302 70971.015625 151.084106 0.0 151.085876 0.0 151.087631 0.0 151.136963 0.0 151.138733 0.0 151.140488 0.0 151.149307 21842.296875 151.156342 0.0 151.158112 0.0 151.159882 0.0 153.080063 0.0 153.081863 0.0 153.083664 0.0 153.090851 18512.179688 153.099991 0.0 153.101791 0.0 153.103577 0.0 161.117508 0.0 161.119446 0.0 161.121384 0.0 161.133026 114666.640625 161.144577 0.0 161.14653 0.0 161.148468 0.0 163.134201 0.0 163.136185 0.0 163.138153 0.0 163.148041 80585.835938 163.159943 0.0 163.161911 0.0 163.163895 0.0 165.014069 0.0 165.016083 0.0 165.018097 0.0 165.020096 0.0 165.02211 0.0 165.024124 0.0 165.026138 0.0 165.028152 0.0 165.030151 0.0 165.032166 0.0 165.03418 0.0 165.054291 7200397.0 165.074402 0.0 165.076416 0.0 165.07843 0.0 165.080444 0.0 166.03212 0.0 166.034149 0.0 166.036179 0.0 166.038208 0.0 166.040237 0.0 166.042267 0.0 166.058411 715329.0625 166.074799 0.0 166.076828 0.0 166.078857 0.0 169.007965 0.0 169.010056 0.0 169.012131 0.0 169.026718 174798.34375 169.037079 0.0 169.039154 0.0 169.041245 0.0 169.04332 0.0 170.014816 0.0 170.016922 0.0 170.019012 0.0 170.029526 68982.070312 170.042145 0.0 170.04425 0.0 170.046356 0.0 171.0159 0.0 171.018021 0.0 171.020142 0.0 171.030762 27856.142578 171.039276 0.0 171.041397 0.0 171.043518 0.0 175.13205 0.0 175.134247 0.0 175.136444 0.0 175.14743 64050.847656 175.160614 0.0 175.162827 0.0 175.165024 0.0 177.149841 0.0 177.152069 0.0 177.154312 0.0 177.163254 18870.511719 177.17218 0.0 177.174423 0.0 177.176666 0.0 182.004364 0.0 182.006699 0.0 182.009018 0.0 182.011353 0.0 182.013687 0.0 182.016006 0.0 182.018341 0.0 182.020676 0.0 182.022995 0.0 182.025375 0.0 182.02771 0.0 182.030045 0.0 182.032364 0.0 182.05101 0.0 182.053329 0.0 182.055664 0.0 182.057999 0.0 182.081299 9379845.0 182.104706 0.0 182.10704 0.0 182.10936 0.0 183.059479 0.0 183.061829 0.0 183.064178 0.0 183.085327 988351.375 183.101669 18668.646484 183.108719 0.0 183.111069 0.0 183.113419 0.0 184.069031 0.0 184.071411 0.0 184.073776 0.0 184.085617 27788.767578 184.097443 0.0 184.099823 0.0 184.102188 0.0 189.146133 0.0 189.148605 0.0 189.151077 0.0 189.163406 25291.339844 189.175751 0.0 189.178207 0.0 189.180679 0.0 191.093063 0.0 191.095566 0.0 191.098068 0.0 191.108093 12373.047852 191.11792 0.0 191.120422 0.0 191.122925 0.0 194.097031 0.0 194.099594 0.0 194.102158 0.0 194.117554 202895.203125 194.133179 0.0 194.135742 0.0 194.138306 0.0 195.104065 0.0 195.106659 0.0 195.109238 0.0 195.119583 16967.820312 195.129913 0.0 195.132507 0.0 195.135086 0.0 197.065201 0.0 197.067825 0.0 197.07045 0.0 197.080948 12510.134766 197.091431 0.0 197.094055 0.0 197.09668 0.0 201.872009 0.0 201.874725 0.0 201.877441 0.0 201.888321 13849.908203 201.899353 0.0 201.902084 0.0 201.9048 0.0 212.110825 0.0 212.113754 0.0 212.116684 0.0 212.128403 14913.844727 212.140137 0.0 212.143066 0.0 212.145996 0.0 212.530472 0.0 212.533401 0.0 212.536346 0.0 212.548096 12837.03418 212.559937 0.0 212.562881 0.0 212.565826 0.0 236.103531 0.0 236.106964 0.0 236.110413 0.0 236.127625 63600.664062 236.145081 0.0 236.148529 0.0 236.151962 0.0 245.195129 0.0 245.198761 0.0 245.202408 0.0 245.227905 149708.671875 245.24942 0.0 245.253067 0.0 245.256714 0.0 246.203033 0.0 246.206696 0.0 246.210358 0.0 246.228683 27826.607422 246.250671 0.0 246.254333 0.0 246.257996 0.0 254.113052 0.0 254.116882 0.0 254.120728 0.0 254.136108 26083.025391 254.156326 0.0 254.160172 0.0 254.164017 0.0 263.207611 0.0 263.21167 0.0 263.215729 0.0 263.235962 90981.21875 263.259186 0.0 263.263245 0.0 263.267273 0.0 264.213898 0.0 264.217987 0.0 264.222046 0.0 264.238342 20467.751953 264.258575 0.0 264.262665 0.0 264.266724 0.0 292.226807 0.0 292.231567 0.0 292.236298 0.0 292.259979 57952.3125 292.2883 0.0 292.29303 0.0 292.297791 0.0 310.170776 0.0 310.175964 0.0 310.181152 0.0 310.201874 14872.632812 310.222595 0.0 310.227783 0.0 310.232971 0.0 313.240082 0.0 313.245361 0.0 313.25061 0.0 313.271637 12856.799805 313.293945 0.0 313.299225 0.0 313.304474 0.0 314.23233 0.0 314.23761 0.0 314.242889 0.0 314.274597 111779.585938 314.305511 0.0 314.310791 0.0 314.316071 0.0 317.81778 0.0 317.823151 0.0 317.828522 0.0 317.850006 12387.518555 317.872009 0.0 317.87738 0.0 317.882782 0.0 360.214081 0.0 360.220551 0.0 360.227051 0.0 360.252991 15178.94043 360.278931 0.0 360.285431 0.0 360.291931 0.0 366.954102 0.0 366.960754 0.0 366.967438 0.0 366.99411 11953.298828 367.020782 0.0 367.027466 0.0 367.034119 0.0 381.233032 0.0 381.240082 0.0 381.247162 0.0 381.275391 17288.707031 381.304962 0.0 381.312012 0.0 381.319092 0.0 398.241089 0.0 398.248627 0.0 398.256165 0.0 398.301422 244247.515625 398.355194 0.0 398.362732 0.0 398.37027 0.0 399.246582 0.0 399.25415 0.0 399.261719 0.0 399.307129 117386.226562 399.35025 0.0 399.357819 0.0 399.365387 0.0 408.207733 0.0 408.215546 0.0 408.223389 0.0 408.254669 18636.177734 408.29364 0.0 408.301483 0.0 408.309296 0.0 443.265991 0.0 443.274841 0.0 443.283691 0.0 443.327942 103222.539062 443.381256 0.0 443.390106 0.0 443.398956 0.0 444.241516 0.0 444.250397 0.0 444.259277 0.0 444.268158 0.0 444.312561 88141.90625 444.374756 0.0 444.383636 0.0 444.392517 0.0 445.255707 0.0 445.264618 0.0 445.273529 0.0 445.309204 23015.333984 445.35376 0.0 445.362671 0.0 445.371582 0.0 446.255524 0.0 446.264465 0.0 446.273407 0.0 446.318115 53019.023438 446.375824 0.0 446.384766 0.0 446.393707 0.0 447.28067 0.0 447.289642 0.0 447.298615 0.0 447.352478 89485.828125 447.393311 0.0 447.402283 0.0 447.411255 0.0 448.283264 0.0 448.292267 0.0 448.30127 0.0 448.346283 25628.953125 448.391327 0.0 448.40033 0.0 448.409332 0.0 479.786621 0.0 479.7966 0.0 479.80658 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341325 PEPMASS=444.311 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C18:2 (delta mass:262.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h14-21,25,29H,2-13,22H2,1H3,(H,28,30)(H,31,32) INCHIAUX=KVKLPHKWINOHIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341325 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341325 SCANS=2920 53.099228 1353.843018 53.587318 997.81604 55.054817 3119.340576 55.880428 1002.2724 57.070347 2122.227783 61.190323 1193.573975 67.054588 6881.362305 69.070213 5656.04541 79.054382 2069.292236 80.497513 1150.846069 81.070114 21367.773438 83.085587 3038.862305 83.99881 1239.222534 84.165489 1268.995972 90.976669 19954.785156 91.053894 1873.811035 93.069878 5651.65625 95.085609 19732.851562 97.101128 2386.088379 105.070023 1488.052246 107.771049 1890.175659 109.101143 12178.423828 111.116745 2105.455811 119.048851 8336.269531 119.085426 1795.546875 121.100891 5334.555664 123.043961 7870.310059 123.116676 7173.01709 133.100693 2703.664551 135.116043 1452.565918 136.07576 126756.882812 137.079224 4555.995605 147.044067 6210.68457 149.095932 8234.572266 149.132309 1681.185059 158.963867 3170.25 163.111603 5673.751953 165.054688 82769.28125 165.091095 181983.234375 166.058441 3086.103271 166.094452 17034.794922 175.11203 1739.288574 177.091522 9374.927734 179.107071 2001.178101 182.081238 110551.875 183.084732 3079.556641 186.727325 1358.127197 191.106567 5340.798828 203.106888 1584.826904 205.122513 14414.508789 206.12529 1761.018921 245.341263 1313.459839 308.997162 1311.446167 398.304108 2020.036377 426.348389 1779.474365 443.351074 5228.609375 444.352142 2435.606445 447.346466 8151.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016341326 PEPMASS=444.311 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C18:2 (delta mass:262.2301) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h14-21,25,29H,2-13,22H2,1H3,(H,28,30)(H,31,32) INCHIAUX=KVKLPHKWINOHIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341326 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341326 SCANS=2921 56.245533 1100.873169 62.46946 1258.872437 67.054581 1013.117065 69.069916 1488.369019 81.070259 9095.610352 87.538239 1075.918823 91.054092 1317.130859 95.085724 8333.990234 97.101158 1295.973022 107.085312 1289.494751 109.101295 1700.484131 119.049377 2704.983398 121.101479 1732.580322 123.044022 12063.381836 123.117203 1793.337646 136.075897 56948.898438 136.085938 2804.352051 147.044022 2082.427002 147.117126 1496.137573 149.096802 2159.076416 165.054977 39936.976562 165.091324 17664.679688 166.09465 1788.567017 168.521088 1314.276123 182.081345 53793.402344 183.084747 2537.944824 186.265839 1286.167969 398.303711 1804.920898 418.45697 1623.852051 438.469116 1670.339478 443.316528 1554.298706 END IONS BEGIN IONS TITLE=CCMSLIB00016341327 PEPMASS=444.313 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C18:2 (delta mass:262.2317) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h14-21,25,29H,2-13,22H2,1H3,(H,28,30)(H,31,32) INCHIAUX=KVKLPHKWINOHIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341327 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341327 SCANS=2922 53.376431 1015.372742 66.612801 1097.940796 67.054642 1902.884644 80.923584 1241.837158 81.069992 10743.963867 81.671661 1156.409668 82.073242 1410.170776 85.077377 1340.965698 93.069824 1579.851074 93.568001 1261.914185 95.085342 17036.826172 96.088875 7399.256836 97.100754 1224.594116 105.004379 1128.776123 107.085442 4478.371582 108.088799 1416.788818 109.064896 1251.938599 109.101151 9120.392578 110.104355 1860.197998 111.080437 3047.246338 112.083336 1305.592651 115.037193 1300.435059 119.085388 1415.374634 120.089127 2086.508057 121.101219 5791.150879 122.104446 2570.572998 123.0439 1633.429199 123.116707 4804.731934 133.10141 1830.743896 135.116898 5666.67627 136.075592 34673.003906 136.120392 2967.758545 137.132431 1103.450806 138.13652 1295.147705 147.044815 2090.222168 147.116501 2662.515137 148.120178 1692.725952 149.096619 1859.85376 149.132385 1695.81543 154.10379 1165.412109 160.11998 1461.94104 163.110443 1855.182495 165.054306 21283.240234 165.090988 19181.703125 165.155319 1751.812134 165.88533 1337.439453 166.094833 2526.77832 174.136856 1533.74353 175.1483 3054.59668 182.081055 27253.34375 204.182007 4235.515137 205.123413 2066.516357 229.195755 1293.851318 248.207932 1436.978516 308.983429 1204.523071 398.306427 1333.653687 425.368286 1944.759521 443.311584 29796.113281 443.372284 3173.205078 444.314667 18611.042969 444.373779 1608.612427 461.325745 1375.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016341328 PEPMASS=444.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Methionine-C20:0 (delta mass:294.2884) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C25H49NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)26-23(25(28)29)21-22-30-2/h23H,3-22H2,1-2H3,(H,26,27)(H,28,29) INCHIAUX=BXKFRDDPPBQMQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341328 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341328 SCANS=2923 50.302074 927.253418 56.049881 1547.954834 70.065506 1270.209717 74.936058 1151.824219 79.054367 1220.694336 81.070129 2055.26709 88.276253 1128.060425 93.069687 2400.28418 95.085457 2581.084229 102.055122 7578.158203 104.053062 10719.55957 107.085396 1498.973999 121.101189 1800.00061 133.031631 11049.412109 133.101395 1530.310547 150.05838 17975.044922 159.116348 1676.648926 161.133591 2095.294922 175.149139 1564.109863 346.998138 1441.358765 353.002045 1380.789917 444.34967 20486.195312 445.262848 4896.45166 445.350342 2398.840576 END IONS BEGIN IONS TITLE=CCMSLIB00016341329 PEPMASS=444.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C19:1 (delta mass:278.2605) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C28H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(30)29-26(28(31)32)24-25-21-18-17-19-22-25/h17-23,26H,2-16,24H2,1H3,(H,29,30)(H,31,32) INCHIAUX=ZJAMNQUCIQOUOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341329 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341329 SCANS=2924 51.023335 5679.883301 53.038914 10250.483398 54.976082 3869.863281 55.054516 162175.15625 55.056999 8818.540039 56.049877 9451.09082 57.070126 40755.019531 61.010773 3864.274414 65.038887 4018.265381 67.054329 172617.546875 67.057961 7460.284668 69.069931 213081.921875 70.065102 5532.120605 71.085739 9595.974609 77.038719 18745.710938 79.054214 83241.6875 81.069817 167523.921875 83.085464 116746.460938 85.064468 4610.12207 85.10099 7306.115723 86.096283 7093.551758 91.054077 72418.585938 92.435394 4067.022461 93.069862 215785.65625 95.048882 5482.422363 95.085403 155305.453125 97.064774 5558.399902 97.101143 65836.828125 98.811867 3845.858887 103.054169 400097.5625 104.052887 19791.066406 105.04483 4241.607422 105.069687 17813.298828 107.03363 3891.416016 107.085426 54857.667969 107.960648 3974.590332 109.101128 59630.933594 111.116829 17714.855469 117.069611 3740.137207 118.065269 15882.047852 120.080696 13110866.0 121.064674 492364.625 121.100937 73551.765625 123.117477 8505.946289 131.049133 209593.390625 133.031494 5982.647461 135.080444 34184.136719 135.116745 52758.9375 136.075668 5607.308105 148.075455 5981.358887 149.132111 16772.09375 150.057846 33523.152344 163.07518 235785.015625 165.053925 4529.249023 166.08638 9812.699219 180.101791 5852793.5 247.24147 8666.536133 265.252106 33774.929688 384.325775 259190.796875 412.321655 40566.035156 444.346832 188291.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016341330 PEPMASS=444.42 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 2-phenethylamine-C22:0 (delta mass:322.3234) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccccc1 INCHI=InChI=1S/C30H53NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-30(32)31-28-27-29-24-21-20-22-25-29/h20-22,24-25H,2-19,23,26-28H2,1H3,(H,31,32) INCHIAUX=LQGGTHMVCAITRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341330 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341330 SCANS=2925 51.562183 2518.70752 52.66264 2664.719727 53.03878 2836.318604 55.054516 4817.685059 57.06744 3001.175293 57.070164 54563.871094 59.049381 2960.125977 65.236755 2646.53418 67.054146 9707.749023 68.66098 10416.360352 69.069931 9023.835938 71.085594 36166.144531 71.100166 2367.224121 73.028214 3342.999756 79.054161 14297.114258 81.069756 9745.232422 83.085442 7567.53418 85.101227 22117.951172 91.057892 13609.760742 95.049278 5798.958008 95.085571 20445.144531 97.101303 6412.164551 103.054138 8944.507812 103.075607 3493.41626 105.069916 670159.75 106.073723 2973.327881 109.051941 5006.366699 109.101059 9454.975586 114.073326 4457.477539 122.096359 440754.5 123.116562 4701.263672 146.09671 8492.041016 166.122696 290531.1875 167.055511 5090.415039 301.251862 3260.39624 301.747864 3023.383545 340.357269 12696.591797 357.984955 3221.11499 359.028442 11764.470703 402.910919 2613.768799 444.420258 458966.96875 445.410492 3582.397461 END IONS BEGIN IONS TITLE=CCMSLIB00016341331 PEPMASS=446.197 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutathione-C9:1 (delta mass:138.1059) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC=CC(=O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C19H31N3O7S/c1-2-3-4-5-6-7-8-15(23)21-13(19(28)29)9-10-16(24)22-14(12-30)18(27)20-11-17(25)26/h7-8,13-14,30H,2-6,9-12H2,1H3,(H,20,27)(H,21,23)(H,22,24)(H,25,26)(H,28,29) INCHIAUX=ANJRYEMRWZPCRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341331 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341331 SCANS=2926 50.869274 8059.018555 55.018543 13291.144531 55.054909 256838.6875 55.708824 8831.676758 56.050137 364792.5625 56.058372 15519.84375 57.034126 102062.75 57.053658 14795.910156 57.057873 10446.770508 57.107826 8947.774414 58.065819 159749.046875 58.995625 104385.796875 59.049614 13690.500977 60.045097 11664.660156 62.625118 8670.208008 67.054749 77595.765625 68.05014 13778.46582 69.034012 24659.263672 69.07048 73127.273438 69.906052 8642.911133 70.029236 14903.389648 70.065643 252536.515625 70.537834 51514.617188 71.049515 42884.875 71.086182 13490.324219 72.081299 2861511.25 73.084602 128016.679688 74.060532 2506779.25 75.044601 8651.329102 75.063713 89783.445312 76.022026 819026.8125 76.039673 24645.464844 77.409431 9708.189453 77.413795 9967.301758 79.054718 119534.851562 80.049919 13971.532227 81.03389 18531.896484 81.070297 81174.4375 82.065407 23422.931641 83.049553 235052.828125 83.060715 39838.523438 83.085777 12166.286133 84.039574 16084.552734 84.044785 410394.28125 84.052681 17288.894531 84.081154 126594.351562 85.02887 13326.198242 85.065506 12945.912109 86.060425 45708.296875 86.096802 5223288.5 86.990463 13022.419922 87.055649 9578.792969 87.094528 14275.208008 87.100052 268060.46875 88.021782 14538.911133 88.039711 18554.302734 91.054657 40895.746094 93.070099 137267.828125 95.049545 40565.613281 95.085823 62656.167969 96.044525 9992.773438 96.081299 10202.556641 97.06498 55665.207031 98.060104 14181.8125 100.076019 39005.066406 101.07122 72977.28125 102.055443 44784.605469 104.107368 20636.433594 105.070038 66222.59375 107.049133 49249.90625 107.085365 11385.226562 109.064926 22178.521484 109.101372 16543.449219 110.071419 77437.617188 111.04438 14299.567383 112.112244 42400.34375 116.016579 211661.75 116.070847 21305.722656 117.070137 14728.555664 120.08078 58250.988281 121.064865 10688.286133 121.10125 14436.822266 123.080231 14726.413086 125.059174 15745.026367 128.070557 14648.333984 128.107315 71695.148438 129.070114 16071.177734 129.10199 69001.875 130.049942 218313.421875 130.086578 14575.673828 132.101807 615826.5625 133.104919 55123.34375 135.080536 11570.645508 136.07608 12874.489258 137.045685 45972.007812 138.091339 44279.433594 139.111618 596984.0625 140.114944 45034.003906 141.138199 44933.308594 142.031891 88766.523438 142.12233 18019.097656 143.117554 16667.558594 144.011124 127339.554688 145.063934 14425.250977 147.113037 9811.90918 155.11644 11312.520508 157.133759 20698.638672 158.11734 20927.152344 159.079178 13329.935547 159.091339 12505.511719 162.021698 391834.625 162.035294 14332.004883 169.13324 79874.585938 170.02594 12879.65918 173.128433 126109.546875 179.048325 660849.0 180.050873 17356.511719 183.113739 14226.649414 184.072952 44647.984375 185.164627 1662581.75 186.168304 183879.34375 187.053116 10944.258789 187.128387 15656.514648 187.144028 324543.09375 187.169525 10770.310547 188.147614 24551.457031 197.129013 110380.65625 201.123047 164770.078125 205.302246 9968.236328 213.159439 1171074.0 214.162155 136155.578125 215.048447 14752.097656 215.138824 380009.09375 216.141968 22289.007812 231.042511 16587.013672 233.058853 208317.96875 233.149139 3627858.25 234.062317 17210.617188 234.152512 426962.8125 235.153595 39161.652344 243.133774 131402.328125 245.058853 20211.109375 253.785919 10445.316406 269.18399 18135.994141 270.180542 64781.0625 271.059875 125527.5625 291.064178 18598.117188 296.194794 82016.515625 308.090668 372325.3125 309.092834 43582.179688 314.20639 694121.3125 315.20993 134391.984375 317.149323 35537.976562 332.217194 67850.398438 356.217529 53230.246094 368.053802 10490.566406 381.285065 19084.787109 409.280212 13295.823242 427.290833 463616.25 428.29776 94880.0625 429.185211 18868.298828 437.372711 10065.494141 445.181061 244274.71875 445.298065 85414.828125 446.184021 77208.90625 446.309296 21280.28125 447.197998 540728.9375 448.198181 76901.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016341332 PEPMASS=446.326 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C18:1 (delta mass:264.2447) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h16-21,25,29H,2-15,22H2,1H3,(H,28,30)(H,31,32) INCHIAUX=XFLRWPDRQOEOIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341332 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341332 SCANS=2927 55.054623 45538.785156 57.070339 31369.283203 63.036903 5471.638184 67.054527 85014.171875 69.070175 113288.359375 69.218834 5624.339844 71.085869 15148.955078 72.78598 4707.767578 77.038521 6738.426758 79.054329 30271.40625 81.069946 117898.84375 83.08567 113671.390625 85.065063 6578.388672 85.101135 9709.032227 91.054054 92290.507812 92.163506 5610.220703 93.069923 55257.9375 95.04921 8481.637695 95.085388 122016.390625 97.101112 71540.648438 99.080109 7319.256836 107.049149 9501.652344 107.085518 40197.75 109.101013 87288.585938 111.11673 11951.09668 114.110741 7703.015137 119.040588 12343.711914 119.049149 355995.65625 121.064583 9338.858398 121.101173 97250.367188 123.043961 376300.5625 123.116844 11627.774414 127.614388 6218.365234 135.116882 82655.390625 136.075668 5552484.0 137.079163 196619.921875 138.09169 8098.26123 145.0177 8039.634277 147.043976 346596.46875 148.047775 8867.053711 149.13205 24625.925781 163.027466 11849.875977 165.054611 3517342.25 165.162857 7421.605957 166.057983 146845.203125 182.081116 5309374.0 183.084641 210779.8125 183.099762 8397.3125 201.888306 9816.541016 207.053818 39810.179688 247.241547 13633.856445 265.251587 46090.453125 285.167816 6392.261719 335.405304 7363.477539 400.320435 85727.398438 401.321411 7482.032227 446.263763 8874.006836 446.322601 56725.867188 446.420929 9517.142578 447.270508 234563.765625 447.316437 90266.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016341333 PEPMASS=446.326 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C18:1 (delta mass:264.2451) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h16-21,25,29H,2-15,22H2,1H3,(H,28,30)(H,31,32) INCHIAUX=XFLRWPDRQOEOIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341333 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341333 SCANS=2928 50.058369 1556.495361 55.054787 18273.628906 57.070408 21999.841797 65.038857 2623.056885 67.051254 2206.043457 67.054588 38074.867188 68.058022 2468.525879 69.070183 56772.136719 71.085884 11888.929688 74.096512 2072.217773 79.054398 10902.707031 81.07003 60226.125 81.07489 2162.483398 82.073265 3292.416992 83.081093 2889.216553 83.085617 51076.488281 85.064804 6501.148438 85.076027 2383.685059 85.101013 5688.179199 85.303833 1428.064697 89.05986 9643.051758 90.30481 1459.645142 90.667938 1723.0896 91.053734 36093.269531 92.056953 2115.473389 93.069809 22658.458984 95.04892 6700.344238 95.085464 65360.855469 96.08886 2820.483887 97.064804 5822.956055 97.095963 2313.128906 97.101196 34681.347656 98.104118 1903.519653 99.080269 2475.261475 101.096687 1557.312012 105.070084 2406.024658 105.536346 2091.205811 107.04866 1936.187866 107.085564 22540.826172 109.101219 44906.769531 111.080696 3206.503906 111.116615 14786.498047 113.096214 2029.310791 119.049278 122581.226562 119.085114 2542.157471 120.052124 10818.544922 120.080856 3523.425781 121.064857 3039.882324 121.101463 35183.789062 122.104919 2115.981689 123.044144 139509.953125 123.080643 2193.920166 123.117241 16829.027344 124.047493 10627.133789 124.969719 1922.269775 125.096245 2339.793945 125.132729 2772.143799 126.021797 3055.953369 133.064911 1539.609741 133.086166 6154.524414 133.101257 5695.609863 135.117081 32715.810547 136.075943 1985564.5 137.079391 192812.40625 137.095734 4855.289062 137.132965 8400.487305 138.081512 3784.554443 140.626114 1853.18042 145.101227 3446.648926 147.044159 131058.828125 147.117554 5630.893555 148.047775 14157.154297 149.096191 388891.9375 149.13208 17302.333984 150.067719 9237.467773 150.099442 20055.023438 151.0755 49676.574219 151.148209 3853.147217 152.082794 6131.724121 152.483536 1575.182007 159.116425 2631.09375 161.133026 2560.603516 163.148102 3787.210693 165.054718 1281370.0 165.091034 74222.59375 165.164093 2268.387451 166.058029 129367.789062 166.095337 13360.044922 167.059769 6633.787598 177.091782 3585.609131 177.112152 3521.701904 177.16423 2345.799805 179.106537 1956.195068 182.081436 1988887.375 183.084808 212544.03125 184.086029 10774.329102 189.091354 2794.11084 189.128174 2231.979492 189.163284 2390.686523 191.107422 22469.998047 193.523941 1384.582764 205.121796 13948.081055 213.163101 1930.682861 228.047546 2072.263672 229.195236 1987.319458 247.241135 13232.799805 248.244431 2073.666504 256.072937 2320.374512 257.436768 1691.695923 265.250702 10824.401367 266.253448 2335.11499 373.308289 9512.520508 400.322113 32764.332031 401.324951 13784.117188 412.333466 9381.061523 427.353607 2240.610107 430.343414 30472.949219 433.248596 8503.071289 444.5672 1922.052979 445.3349 1663.829224 446.329224 20094.306641 447.349487 26463.90625 448.353668 13569.362305 END IONS BEGIN IONS TITLE=CCMSLIB00016341334 PEPMASS=446.326 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C18:1 (delta mass:264.2451) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h16-21,25,29H,2-15,22H2,1H3,(H,28,30)(H,31,32) INCHIAUX=XFLRWPDRQOEOIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341334 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341334 SCANS=2929 53.059536 720.014099 54.177063 598.030579 55.054749 4169.89209 55.539886 611.249756 55.916496 669.938354 56.915203 716.716309 57.034012 1401.821899 57.070404 8144.244629 59.049614 590.341431 67.054672 3431.718018 69.070267 8938.474609 70.073692 1063.071777 71.085915 5145.249512 75.026649 6467.540039 75.044556 835.470154 76.045036 750.421509 79.054512 991.759705 79.298294 832.54425 81.070183 13166.493164 81.21862 857.312012 83.085686 7692.685059 83.658302 691.021912 85.028648 3997.678711 85.101341 3904.424316 86.143684 854.041138 89.059937 4179.424805 91.054306 3910.957031 92.052956 1027.880127 93.070076 5276.01123 95.08564 18135.662109 96.088982 1045.942993 97.101433 9405.306641 98.984512 760.039307 99.215858 796.244019 102.05471 772.226379 104.23629 814.153564 105.070145 1558.274536 105.20015 782.760376 106.065536 914.668457 107.085762 8146.606445 109.101532 11569.396484 111.117165 3611.271729 113.096466 797.468445 119.049629 7845.893066 119.086052 3603.478027 120.081047 1792.347534 121.101578 5062.609375 121.940308 680.914856 123.044518 9538.151367 123.11718 4773.796387 125.133217 982.374023 131.086319 873.207275 133.086395 886.292419 133.101944 1600.710693 134.982361 7689.073242 135.080994 959.813049 135.117218 6685.766113 136.076324 148479.046875 137.079605 12794.744141 137.096603 1443.771851 139.112534 861.011658 144.733368 805.858276 145.101547 1242.744019 147.044403 9613.06543 147.117401 1177.202148 148.047806 738.969482 149.096344 10321.586914 149.13298 3674.630371 150.068115 1723.904175 150.099731 834.865845 151.07576 16352.805664 151.148224 1268.616333 152.083359 1481.158447 159.117065 1511.822266 161.132797 1135.750366 162.02272 844.187195 163.075485 1324.337158 163.11203 1127.07373 163.148483 1437.776611 164.084045 1356.227173 165.054993 82739.28125 165.091354 52208.441406 166.058334 8705.977539 166.094543 9817.380859 167.070679 3004.494385 169.026428 4175.376953 175.148682 857.532471 177.091766 1480.155396 182.081879 140348.875 183.085068 13076.063477 183.843201 766.274353 184.904633 752.293884 187.112228 1758.973145 189.090805 852.564697 189.128159 3717.843994 191.107178 5116.032715 199.14888 1048.447144 205.122772 9322.756836 205.421326 1059.735596 206.12645 1395.78833 219.412811 1093.946899 278.478516 917.017334 281.674469 804.963867 313.274017 4919.804199 339.517975 825.208069 353.267426 859.29126 380.263275 802.996643 400.32251 1169.103394 412.333771 3607.371094 428.36441 3650.489014 429.238373 1057.222656 429.338562 1099.640991 429.368561 1401.185425 430.344452 14573.269531 431.914581 880.806824 445.372681 1853.172852 447.248596 21713.263672 448.252777 3648.805664 448.355133 1463.040405 460.724792 853.285706 463.533661 844.292236 END IONS BEGIN IONS TITLE=CCMSLIB00016341335 PEPMASS=446.326 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C18:1 (delta mass:264.2451) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h16-21,25,29H,2-15,22H2,1H3,(H,28,30)(H,31,32) INCHIAUX=XFLRWPDRQOEOIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341335 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341335 SCANS=2930 52.316097 1057.941528 55.673229 921.011841 61.226936 965.428711 62.96434 1045.95166 69.122162 1120.127441 97.036896 1244.544556 115.327354 1167.480835 136.075638 7695.145996 149.095764 1462.115112 165.055008 5890.128418 182.080627 8468.767578 END IONS BEGIN IONS TITLE=CCMSLIB00016341336 PEPMASS=446.327 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C18:1 (delta mass:264.2456) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h16-21,25,29H,2-15,22H2,1H3,(H,28,30)(H,31,32) INCHIAUX=XFLRWPDRQOEOIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341336 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341336 SCANS=2931 90.976509 122.0 119.046616 89.0 136.076508 595.0 137.079575 87.0 144.080475 237.0 165.053436 342.0 182.078934 122.0 184.069366 123.0 377.270752 117.0 378.266144 91.0 443.332245 426.0 444.340912 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341337 PEPMASS=446.327 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C18:1 (delta mass:264.2459) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h16-21,25,29H,2-15,22H2,1H3,(H,28,30)(H,31,32) INCHIAUX=XFLRWPDRQOEOIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341337 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341337 SCANS=2932 50.492699 932.01416 52.213978 921.67981 53.740028 995.859985 60.431873 1023.852112 61.624214 1002.640503 66.951149 1138.798828 67.054512 1548.345825 69.070137 2571.892334 73.512573 1072.319214 81.070023 1962.272461 81.726852 1037.374023 83.085869 1448.772095 91.054604 1585.323486 91.927284 1404.921509 95.08551 5497.209473 98.984398 2196.192139 107.085823 1519.022339 116.006638 1380.285522 119.049133 6820.220215 121.101646 1993.802002 123.043999 7797.10791 134.981552 6958.053711 135.116516 1422.963013 136.075897 132120.8125 137.079651 1768.261108 147.04422 9153.205078 155.010559 4847.95459 157.367065 1325.43457 165.054932 81022.945312 182.081421 103241.039062 183.042007 6205.731934 183.084579 2729.643066 313.273773 2776.588623 374.374084 1467.833862 400.326324 1618.756958 404.383179 1442.725952 445.340393 1497.365112 446.336548 1691.203735 447.248901 16528.761719 448.877197 1797.815552 END IONS BEGIN IONS TITLE=CCMSLIB00016341338 PEPMASS=446.33 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C18:1 (delta mass:264.2488) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h16-21,25,29H,2-15,22H2,1H3,(H,28,30)(H,31,32) INCHIAUX=XFLRWPDRQOEOIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341338 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341338 SCANS=2933 52.356312 1033.062988 55.054726 2546.897217 57.070274 1926.475708 57.514904 962.600647 61.422001 1161.738647 67.054512 5350.995605 69.070129 2558.854492 79.054443 1636.082275 81.070076 5177.721191 82.098701 1100.949463 83.085373 2235.566406 85.064919 1287.016113 88.150772 1225.100952 91.054192 2163.755127 91.619965 1167.991699 93.069984 1327.151123 95.085632 2326.651611 97.101212 2988.280762 105.070305 1355.684204 107.085594 1491.731934 109.101357 2983.876953 119.049301 5225.691406 119.085426 1640.466187 121.101128 2416.621094 123.043892 4829.188477 123.11602 1381.828369 125.096344 1221.442139 131.08461 1239.631592 135.116455 1485.880371 136.075623 81396.5 137.078964 2891.203613 147.044067 6080.177734 147.081238 1458.857788 151.111588 1629.442017 155.010605 1916.770752 165.054626 53695.667969 172.577545 1311.410278 182.08107 69772.25 183.04126 5417.945801 183.084869 2084.925293 185.133469 1427.719849 231.740616 1241.461792 321.237946 1392.727051 445.336731 2085.681396 446.336426 1607.076904 447.315125 1900.554199 END IONS BEGIN IONS TITLE=CCMSLIB00016341339 PEPMASS=447.346 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C20:4 (delta mass:286.2386) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C30H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h12-23,26,32H,2-11,24-25H2,1H3,(H,31,33) INCHIAUX=OEDJHXMOYRODCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341339 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341339 SCANS=2934 54.254574 1421.573853 56.364498 1768.172363 58.87394 1666.783203 60.056393 1717.797974 70.065201 31255.316406 71.99646 1888.724976 72.080894 17799.998047 72.327431 1816.166016 74.060036 8500.37207 84.080917 4648.382812 86.096329 44049.464844 87.099823 2833.838135 93.438278 1809.800415 110.071167 2336.518555 116.070717 24830.107422 129.102432 3457.811279 132.10231 8621.648438 133.06044 3331.649658 136.075958 3455.935791 139.086273 2335.292969 143.11792 3832.150635 144.08078 49466.730469 145.08374 2311.264648 161.107513 10508.12793 171.113068 4678.728516 173.092499 2503.600586 173.127457 2652.24585 185.092026 8133.009766 200.139343 3989.510986 201.122986 3985.076904 217.115768 1977.031006 219.13652 3038.578125 361.286499 2452.443604 368.750763 2151.55957 472.800323 2123.157227 END IONS BEGIN IONS TITLE=CCMSLIB00016341340 PEPMASS=447.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C20:4 (delta mass:286.2393) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C30H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h12-23,26,32H,2-11,24-25H2,1H3,(H,31,33) INCHIAUX=OEDJHXMOYRODCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341340 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341340 SCANS=2935 54.557411 1048.118042 57.033955 1610.083618 61.040054 5085.779297 69.033775 16058.922852 75.930702 1092.732422 83.049271 7092.269043 84.044495 2754.660156 85.028351 13142.719727 86.096397 1360.941406 87.044189 1847.937378 87.71946 1068.971436 91.054024 2318.000732 95.085335 4855.876465 97.323898 1092.425293 97.445412 1211.038818 99.080505 11739.798828 100.084145 1194.504761 101.070915 1951.758179 103.038765 2503.554443 105.03344 5512.753906 111.043983 7690.675293 111.363373 1177.665649 114.065987 3078.375488 116.070625 1714.342773 118.064613 1499.851074 123.080437 5287.546387 127.039047 5220.23877 129.054489 24310.134766 129.065582 5163.543457 129.10202 2584.906738 130.049683 19151.910156 134.737274 1294.284302 141.018356 2584.361572 141.091202 12105.756836 144.080719 36787.109375 145.084595 2210.794434 147.064667 7135.088867 147.076691 12993.885742 158.117737 7319.048828 161.106827 4914.819336 162.054718 1921.095703 165.075668 21526.599609 175.074692 1882.928833 184.410172 1213.937622 190.049744 8101.432617 193.085648 1996.973755 193.159134 1340.123291 253.154541 7616.520996 269.149139 2250.523193 270.132538 1478.666992 271.115631 1525.57312 272.091187 2337.11792 280.137665 1241.804565 287.159576 19681.287109 439.740143 1265.821411 447.215088 6554.144043 447.348083 1772.250366 END IONS BEGIN IONS TITLE=CCMSLIB00016341341 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C18:0 (delta mass:266.2609) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h18-21,25,29H,2-17,22H2,1H3,(H,28,30)(H,31,32) INCHIAUX=YKWCFTGLODSOSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341341 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341341 SCANS=2936 70.06546 2251.447021 71.085907 23953.419922 74.096809 1994.376099 76.039642 5395.493652 76.124695 1950.958008 79.054672 2817.508545 79.787979 1540.538452 81.070145 23412.46875 83.085777 10877.358398 84.081284 1837.990479 85.101257 11838.720703 86.096657 2011.070435 91.054398 79044.84375 93.070129 4426.239258 95.04937 18139.599609 95.085655 28708.71875 96.088829 3435.926514 97.101326 12784.392578 103.054314 3624.404785 105.069817 2609.119141 107.049179 2302.55542 107.085411 2313.449219 109.06485 2216.964844 109.101273 15707.214844 111.116684 5241.588379 112.075638 2984.403564 118.065323 4871.801758 119.049339 132854.8125 119.085526 2654.938965 121.06501 4564.078613 121.10154 2655.396729 122.071777 2028.555176 123.044151 159869.25 123.116768 2864.623047 125.132904 1755.359985 131.085983 1907.01709 135.081619 2143.114746 135.116745 3001.851807 136.075928 894851.3125 137.059677 4029.733643 137.13324 3951.376953 140.106903 3461.991211 147.032349 4257.802246 147.044235 86698.070312 151.076263 2017.244751 165.054916 446887.5625 182.081482 617251.0625 191.106201 2853.361816 192.480331 1789.822754 305.09082 2483.447021 335.410278 1921.015015 355.136078 2195.185791 402.337494 10886.645508 430.332489 4265.288574 447.34668 2919.36084 447.402222 5363.818359 448.291718 2191.175781 448.345856 11832.782227 448.405182 9984.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016341342 PEPMASS=452.315 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C20:4 (delta mass:286.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h12-24,27H,2-11,25H2,1H3,(H,30,31)(H,32,33) INCHIAUX=DKQZRXIHVGZXFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341342 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341342 SCANS=2937 50.015518 6907.101562 51.023228 14828.165039 53.002468 44091.015625 53.03886 111592.421875 53.732704 7156.699219 53.997761 11272.229492 55.01812 78468.96875 55.054508 417742.5625 56.049904 6026.786133 57.033768 12947.698242 57.070133 349660.84375 63.023308 11873.068359 65.038658 89648.539062 67.054291 1605406.875 69.069901 439836.375 69.073746 11189.745117 70.042786 45583.78125 70.065063 9706.164062 71.049149 36140.433594 71.085548 142754.40625 74.096512 6360.946777 77.038185 96367.867188 79.054176 1330132.5 80.049309 6536.700195 81.033493 10513.231445 81.069817 1399669.375 82.876404 6301.620117 83.049065 61524.28125 83.085449 190983.234375 84.044212 44913.070312 85.064705 236086.28125 85.101105 102603.609375 89.059616 47143.851562 91.054115 2567891.0 93.069794 1641916.375 95.049187 125622.625 95.085411 1118445.125 97.06472 206739.734375 97.100983 78862.640625 98.06012 9513.160156 99.080429 87866.710938 100.102654 7166.772461 103.054115 1106398.5 105.0448 33372.160156 105.069794 1997322.25 107.049057 325474.46875 107.056404 8661.392578 107.085403 705433.0625 109.064735 41361.050781 109.101112 328257.875 111.080284 59802.476562 111.117447 9572.030273 113.095886 41088.644531 115.054245 67717.59375 116.062439 13993.430664 116.070488 38106.5 117.069778 641623.875 118.064919 29922.425781 119.085464 1702051.25 120.080635 19663988.0 120.246109 7565.68457 121.064651 37447.949219 121.10096 845031.0 122.096588 89469.234375 123.080574 86586.195312 123.116776 136682.03125 125.09594 40956.066406 127.111107 8700.394531 128.061966 105144.210938 129.069687 515105.59375 130.049591 27129.78125 130.077469 42980.320312 131.039078 9981.861328 131.049103 514327.03125 131.085419 988870.1875 132.092972 9912.999023 133.065002 14350.535156 133.101044 1438586.125 135.080444 185936.703125 135.116638 342243.15625 137.095886 95136.007812 137.13205 81124.15625 141.069855 47255.253906 142.078094 68481.234375 143.085434 509829.34375 144.093338 9464.685547 145.049515 9787.996094 145.101044 656903.625 146.060165 31995.115234 147.080185 102539.820312 147.116638 598215.75 149.059616 263454.0625 149.07048 13021.216797 149.096085 242600.96875 149.132309 130798.234375 151.111542 33229.324219 151.147888 60261.003906 155.08493 14747.5 156.093033 28575.869141 157.101089 534311.5 159.11676 273186.4375 161.096069 173806.90625 161.132217 424051.3125 162.076065 44423.34375 163.111801 114878.117188 163.14772 122156.4375 165.163651 28162.029297 166.086075 8357272.5 167.14357 11677.245117 169.100967 40591.917969 170.0961 9946.838867 170.10881 16508.384766 171.116623 689060.625 173.132462 216840.421875 174.090668 16245.070312 175.111801 187529.65625 175.147949 371172.90625 177.126984 54819.800781 177.163544 198355.328125 183.116425 42302.59375 184.125214 10614.602539 185.132431 524689.8125 186.091324 177891.65625 187.14827 218147.734375 188.105576 55325.980469 189.127365 215023.765625 189.163635 586940.3125 190.08728 13054.117188 191.143112 41336.144531 191.179062 143483.53125 193.158539 11183.50293 197.131714 16812.263672 199.148163 260337.671875 200.106796 35624.582031 201.163315 159002.765625 202.121368 13029.233398 203.146118 118206.09375 203.17926 1390350.0 205.159546 59556.058594 205.194778 43278.261719 207.114334 10232.298828 211.14801 8145.890625 213.163483 132426.359375 215.17926 37303.238281 217.159027 51157.871094 217.195312 30188.433594 219.174973 34094.765625 221.189423 9453.621094 227.179077 76209.648438 231.173965 27822.210938 231.210709 8798.289062 232.097031 69715.515625 234.111725 54152.066406 239.149338 26760.408203 241.19487 48330.144531 242.153549 12923.853516 243.210953 118243.71875 245.188171 16282.494141 245.226273 437862.0 246.149384 11132.855469 248.128189 53742.792969 254.152664 9733.066406 259.206024 135839.96875 259.242004 332972.8125 262.144562 11568.741211 267.210968 7967.979004 268.169708 10315.297852 269.226074 1106224.125 280.300232 13264.572266 285.221375 12115.564453 287.236542 2086554.625 288.157898 7780.039062 300.160553 12535.208008 302.175903 13870.454102 314.174011 32088.958984 316.189606 34407.625 330.207489 9481.829102 368.223633 7588.004395 372.252899 8599.086914 406.31012 164154.546875 434.30484 59524.433594 452.315308 1262864.5 END IONS BEGIN IONS TITLE=CCMSLIB00016341343 PEPMASS=452.315 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C20:4 (delta mass:286.2292) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h12-24,27H,2-11,25H2,1H3,(H,30,31)(H,32,33) INCHIAUX=DKQZRXIHVGZXFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341343 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341343 SCANS=2938 79.054283 19670.894531 81.070023 39455.9375 83.085464 7535.114258 85.064835 5784.527344 85.101219 12875.140625 87.044159 10402.268555 89.059731 808759.125 91.054176 45247.316406 93.069939 34050.894531 95.085587 27477.201172 97.064743 2681.543945 97.101128 3051.670654 99.080605 1909.8302 101.059837 1586.440674 102.992615 1462.294434 103.053978 15769.353516 105.069954 42414.628906 107.0494 2128.285889 107.070236 21026.210938 107.077148 1736.315063 107.078384 1895.096313 107.085381 22398.423828 109.101044 13082.209961 117.069839 17744.40625 119.085526 51824.183594 120.080742 599253.1875 121.065025 1590.967163 121.101082 31678.361328 123.080711 1727.327393 123.116508 3406.327881 129.069473 11912.336914 130.086349 6241.592773 131.049057 14432.996094 131.085281 28039.853516 133.085846 581534.4375 133.100266 46535.421875 135.080521 7664.415039 135.116425 12515.568359 137.095901 2292.910889 137.132523 3131.397705 143.085434 9351.864258 145.101044 24206.167969 147.080002 2654.468994 147.116714 25116.066406 149.06015 11753.901367 149.096298 8618.208008 149.132538 2677.548096 151.096527 45764.828125 151.146881 1773.703003 155.070892 1718.783447 157.101089 16342.979492 159.116486 13803.97168 161.095978 6694.288574 161.132202 18106.564453 163.112 11240.240234 163.147827 2729.469727 164.114746 3651.80127 166.086212 322162.75 166.809326 1527.955688 171.116806 29594.054688 173.132172 8930.025391 175.11171 8318.861328 175.134689 2165.468018 175.147949 18173.345703 177.112152 92634.640625 177.163651 6705.083984 185.132401 22870.695312 186.091385 6023.014648 187.111603 1887.464722 187.147812 6940.623047 189.127182 9922.513672 189.163651 24144.037109 191.178864 3237.020996 195.122589 45849.285156 198.769196 1682.230835 199.14827 13002.679688 201.162567 3039.910889 202.130905 1826.152588 203.14389 4908.619629 203.161179 2622.264648 203.179504 58029.746094 205.158875 2103.313477 213.163696 8563.717773 221.138626 6099.004395 227.180008 2542.349121 239.148834 664369.875 241.195267 2355.046387 243.209473 3339.651611 245.226181 12317.916016 248.127884 1450.683105 248.435287 1548.115479 259.205048 3513.725586 259.24173 12184.522461 269.225861 42688.84375 287.236664 45868.507812 406.310181 3603.983887 416.360657 1952.088501 435.37027 3631.518555 447.346008 16629.460938 448.352966 2449.176025 452.316589 21809.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016341344 PEPMASS=452.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C20:4 (delta mass:286.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h12-24,27H,2-11,25H2,1H3,(H,30,31)(H,32,33) INCHIAUX=DKQZRXIHVGZXFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341344 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341344 SCANS=2939 53.956715 942.016296 62.982239 1470.366943 89.059807 5851.29834 90.976921 1217.112061 112.999908 2557.07373 115.781731 1308.014648 119.085968 1506.635742 120.080788 24779.267578 123.572662 1291.681885 133.086456 1569.868774 133.101334 1506.516479 137.059677 2306.083984 138.062775 1990.191772 155.07132 1375.626099 156.964569 2123.536377 166.086685 12644.817383 169.025879 2824.708984 176.938522 1339.639038 183.042358 1439.71521 283.999542 1259.82251 421.208008 1555.229736 453.233978 1817.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016341345 PEPMASS=452.317 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C20:4 (delta mass:286.2309) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h12-24,27H,2-11,25H2,1H3,(H,30,31)(H,32,33) INCHIAUX=DKQZRXIHVGZXFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341345 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341345 SCANS=2940 93.073799 99.0 105.069466 145.0 119.086395 81.0 120.082077 1703.0 121.086037 148.0 133.104599 101.0 144.089111 79.0 147.116898 83.0 149.062561 103.0 149.100235 79.0 161.136353 124.0 166.087372 519.0 167.095078 78.0 189.164658 113.0 269.231567 96.0 450.298676 232.0 451.297943 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341346 PEPMASS=452.351 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C22:4 (delta mass:314.2599) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC=CC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C30H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h14-25,32H,2-13,26-27H2,1H3,(H,31,33) INCHIAUX=AEANTQNBXFEVOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341346 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341346 SCANS=2941 78.22625 1342.725586 79.05423 44399.617188 79.943481 1241.088135 81.069824 81925.351562 83.085495 16589.001953 85.064598 5706.439941 86.059761 11721.246094 86.301254 1216.074463 89.05954 3113.493408 90.206917 1439.350586 91.054016 59343.8125 93.069679 116389.476562 95.048988 5847.802246 95.085304 82567.515625 95.090973 1649.588867 97.064384 3182.773926 97.101036 10333.02832 100.07534 11971.539062 103.054039 20846.896484 105.069633 45354.761719 107.085266 57790.292969 109.06443 2257.202881 109.100868 38200.511719 111.080017 2534.381836 117.06958 9952.492188 119.048752 2413.353027 119.085304 49016.863281 121.064484 1382233.5 121.1007 99745.359375 123.116539 14077.22168 129.069351 6135.292969 131.085327 25134.736328 133.100784 49239.820312 135.080414 2479.450439 135.11644 61931.980469 136.075363 35300.773438 137.095413 2153.418701 137.132126 8170.060547 138.091003 296517.375 140.794189 1520.768066 141.126709 1365.700195 143.085297 7931.015625 145.100861 19970.478516 147.11647 28957.765625 149.095917 9126.571289 149.132217 22103.763672 151.147583 3033.865479 157.100906 10119.578125 159.116608 13489.223633 161.095291 2099.183838 161.132034 22034.9375 163.111618 9157.716797 163.147812 12939.601562 164.069992 11843.862305 165.054184 2712.146729 171.116516 14109.78125 173.132034 9241.313477 175.110733 2800.083252 175.147507 14552.344727 177.126663 3409.968994 177.162842 12672.619141 178.622101 1604.327637 185.131653 14398.345703 187.14711 3312.317627 189.126968 7119.779297 189.16333 9516.168945 191.179108 18604.554688 199.147339 10059.00293 201.163239 2281.565918 203.142456 6347.201172 203.179596 7975.451172 205.194489 15029.648438 206.117401 11022.118164 213.163208 3095.297852 215.179596 5406.195801 217.158005 1645.888306 217.195175 13800.62207 219.172806 1733.955933 219.211395 6307.527344 220.132858 12471.851562 229.194901 2006.371338 231.210312 25518.644531 233.190338 2514.649902 234.148163 13537.792969 246.148483 2063.138672 248.16423 9471.674805 260.163391 5256.15625 262.179932 5600.945312 265.486023 1437.609497 273.256958 11205.240234 274.180206 3541.868408 276.195007 2268.696289 288.195618 6540.550293 290.209625 1688.400757 297.257111 12909.240234 300.195679 2682.513916 302.210022 9448.724609 314.2099 2264.616211 315.26712 24134.908203 316.225739 2626.804932 318.243469 1803.821777 328.224823 1653.137817 330.24057 2947.43042 332.259949 1733.390259 344.256714 2295.838379 356.258057 1937.333008 447.34726 13111.425781 448.34787 2033.188477 452.348572 71265.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016341347 PEPMASS=452.411 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C22:1 (delta mass:320.3089) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C28H53NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)29-26(28(31)32)24-25(2)3/h22-23,25-26H,4-21,24H2,1-3H3,(H,29,30)(H,31,32) INCHIAUX=IGTPNTNZFHIGTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341347 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341347 SCANS=2942 80.049622 2782.379883 81.070274 5095.618652 83.085915 3218.237793 86.060295 2052.043457 86.096703 199206.984375 87.044525 1728.143188 91.054573 5304.859863 93.070183 2316.681641 95.085739 5197.628906 97.064751 1986.170654 97.101334 1840.453857 103.053963 3588.945068 105.070099 2239.736328 107.049622 1582.10437 109.101418 1607.640991 112.313873 1530.045166 118.050217 1627.471313 121.101547 2914.556396 128.070755 2882.205322 128.107452 7180.538086 131.049789 1900.524902 132.102188 117208.570312 135.117599 1734.543457 147.186157 1384.700684 160.09726 2050.500732 168.957108 1594.047241 170.096512 3251.918213 174.076797 2096.069092 174.113083 10010.272461 184.111649 2861.519531 187.036407 1412.645386 190.161133 1497.726318 193.984268 1487.797119 228.102493 8935.245117 248.585175 1671.449463 265.140259 1629.345703 321.004486 1532.769775 406.344971 4323.05127 406.405701 7167.736328 419.655518 1740.938965 420.209961 1519.879883 452.351501 19224.632812 452.406952 18574.230469 453.340118 2587.569092 END IONS BEGIN IONS TITLE=CCMSLIB00016341348 PEPMASS=453.384 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C20:1 (delta mass:292.2767) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C30H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h18-23,26,32H,2-17,24-25H2,1H3,(H,31,33) INCHIAUX=LFCNJANZUUAOMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341348 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341348 SCANS=2943 79.054451 3907.043701 81.070038 44056.753906 83.08564 59448.6875 85.101318 14122.607422 91.053909 3798.723145 93.069824 21383.103516 95.085579 60625.792969 97.101273 34421.882812 98.556671 3279.850098 107.085228 25319.201172 109.101051 34983.792969 111.080322 7377.880859 111.116898 35541.121094 113.095825 5440.847656 114.091148 9116.411133 115.053917 6404.883301 117.069908 20833.078125 118.065506 5412.599121 121.101204 14609.053711 123.116432 31017.640625 125.095787 7220.956543 125.132446 13434.193359 129.391724 2940.50415 129.619019 4958.11084 129.854538 3311.606934 130.065094 14452.845703 132.081009 14869.648438 135.11705 20062.720703 139.111801 7912.890625 143.073242 18015.400391 144.080765 4394220.0 149.132339 62262.15625 151.14859 5731.189453 159.091385 9015.004883 161.1073 668020.4375 163.148468 23537.089844 164.560257 3306.921387 165.163696 4978.771484 177.163361 6490.356445 186.091461 3958.618408 187.086182 43958.683594 191.178207 4287.210449 219.211227 4535.526367 257.164154 6341.307129 260.713776 3637.465576 275.273987 21216.306641 293.2836 9942.5 310.310822 32538.328125 324.26889 8178.731445 331.270477 3527.742432 336.326019 9680.612305 344.505707 3440.163574 436.356079 59529.59375 453.383606 683167.75 END IONS BEGIN IONS TITLE=CCMSLIB00016341349 PEPMASS=454.331 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C20:3 (delta mass:288.2443) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h14-24,27H,2-13,25H2,1H3,(H,30,31)(H,32,33) INCHIAUX=KWGYXJVURGWIIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341349 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341349 SCANS=2944 57.070267 2639.469238 57.629116 1136.365479 58.681492 1104.27002 59.086243 1183.388794 61.067261 1202.869263 61.448654 1377.557861 63.062061 1181.401489 67.054527 5592.84375 67.528854 1145.090454 68.917221 1244.246582 69.07016 1821.691528 71.085793 2192.371582 79.054558 3811.593994 81.070023 8120.339844 83.085602 3266.675537 86.096397 1977.006592 91.054161 2856.143311 93.069817 7261.12793 95.085403 10355.772461 98.728996 1375.83374 103.053795 3002.182861 104.106934 6170.478516 105.069885 5604.977051 107.085655 9088.15332 109.101311 6720.450195 119.085457 2245.804688 120.080795 267590.71875 121.101265 9152.836914 122.096207 2061.449707 123.117271 2787.399414 131.049271 5638.061523 131.085266 3028.821777 133.101013 2085.703369 135.116669 4340.921875 145.101059 3262.818115 147.116791 1762.210083 149.059967 6959.451172 149.132401 2782.289307 159.117065 2999.984375 161.132355 1698.024048 163.148148 3464.068604 166.086304 236774.296875 173.132767 5633.39209 175.148117 2751.488037 177.163986 3371.145508 187.14798 3438.619873 191.179108 1941.232178 201.145599 1441.006714 201.16478 2118.689941 205.194733 2589.522705 206.043304 1509.774658 271.240692 7023.290527 289.252136 13124.254883 402.631042 1651.969971 408.326202 6184.774902 446.914398 1461.667725 454.331482 12989.056641 454.822083 1494.353027 END IONS BEGIN IONS TITLE=CCMSLIB00016341350 PEPMASS=454.388 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serine-C24:1 (delta mass:348.3386) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCC=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C27H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(30)28-25(24-29)27(31)32/h22-23,25,29H,2-21,24H2,1H3,(H,28,30)(H,31,32) INCHIAUX=HPLZCJISWGZJJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341350 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341350 SCANS=2945 55.054596 1986.132202 57.070282 1779.875977 60.044823 44516.273438 61.335491 1009.460815 63.111729 1078.77356 64.17379 1244.800903 67.054726 1664.098511 69.070213 3020.912598 81.069977 4389.05957 83.085594 2949.842773 83.368744 1152.088135 88.03936 18060.492188 93.069862 1635.223022 95.080124 1310.857788 95.08551 4845.683594 97.10083 2034.264404 103.075249 1463.53772 105.069885 1208.338257 106.049805 131402.34375 109.101212 2108.020996 111.116905 1395.517944 121.101723 1498.856323 135.11705 1494.980835 135.634949 1273.777344 143.722672 1168.362305 185.655014 1125.934082 193.644211 1159.949951 349.345093 2119.106934 436.378174 1760.579834 454.336212 15596.313477 END IONS BEGIN IONS TITLE=CCMSLIB00016341351 PEPMASS=455.327 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C17:1 (delta mass:250.2293) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC=CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C28H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27(31)30-26(28(32)33)21-23-22-29-25-19-17-16-18-24(23)25/h15-20,22,26,29H,2-14,21H2,1H3,(H,30,31)(H,32,33) INCHIAUX=ZABCFGCTQUDVTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341351 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341351 SCANS=2946 51.406036 611.545227 55.054722 7617.896973 57.070156 11411.486328 59.049633 672.130859 60.553627 694.5354 62.060551 18624.636719 62.063381 1191.361206 67.054749 12733.035156 68.962189 790.719238 69.070374 14848.791992 71.085609 4471.201172 71.156151 618.211914 78.592941 659.818787 79.054283 4794.716309 81.070129 21155.126953 83.085869 12424.549805 84.081055 9662.881836 85.065025 12662.442383 85.10157 2876.767822 86.0681 1036.572388 87.762749 686.386963 89.059822 679.74939 91.053841 983.262634 93.069603 6653.568848 95.085251 19623.416016 97.065529 856.712769 97.1007 6403.631348 102.091103 32258.458984 103.09446 4455.54834 107.085266 5078.288086 109.1008 8598.958008 109.372536 766.027954 111.080475 1090.983643 115.054054 1454.153931 115.619186 696.658508 117.056953 986.43158 117.070175 2707.59082 118.065269 28320.71875 121.101723 7279.330566 123.042152 798.381897 123.117134 7715.388184 128.107712 2683.157959 130.065033 51845.042969 132.080429 60088.066406 133.07666 771.756714 135.116333 5084.13916 142.065872 8834.974609 143.073318 1185.271973 144.044067 3172.255371 144.068665 1001.251221 144.080185 46270.1875 146.060593 252493.5625 147.056946 1581.435059 149.132263 2825.150146 151.147675 1192.356323 159.092163 310465.8125 160.075073 10457.763672 160.088516 2701.094238 163.148102 800.534058 169.076721 4430.186523 170.061111 29763.328125 175.68956 826.285278 180.157608 769.864014 187.085617 14726.179688 188.069931 681467.0 189.067123 4413.677734 197.081085 7668.682617 205.098633 234199.296875 206.094131 1128.013184 216.122452 940.032837 216.653854 838.950562 233.228638 1473.204834 251.236084 1553.161865 297.279266 26418.976562 298.28363 27730.304688 300.307251 911.229614 311.296875 1553.410034 314.303619 3442.677246 315.31073 3176.451172 342.887634 816.904297 343.158813 808.832458 346.964752 773.577637 354.338226 20957.523438 355.339874 32170.138672 391.310883 1239.470581 392.2966 810.662354 400.652771 787.277893 409.318115 39078.332031 427.329376 3344.611816 437.312836 4790.973145 447.342957 6510.817871 448.351807 1646.541382 454.42926 18190.916016 455.33197 15894.535156 455.43103 64832.566406 END IONS BEGIN IONS TITLE=CCMSLIB00016341352 PEPMASS=455.4 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C20:0 (delta mass:294.2922) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) INCHIAUX=PMYMGHIVWFOOOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341352 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341352 SCANS=2947 76.471657 4172.335938 81.069977 81430.773438 83.085587 49106.109375 85.101158 23199.855469 91.054108 5864.598633 95.085556 81915.4375 97.101234 46438.140625 97.320175 4252.758789 99.080437 6127.515137 109.101006 48142.226562 111.116959 27114.613281 111.162445 4136.449219 115.053932 18950.789062 117.057121 7884.254883 117.069862 44669.714844 118.065308 10054.541016 123.116524 40433.230469 125.132118 6888.983887 132.08075 36490.515625 137.132095 13487.460938 143.072968 31406.3125 144.080673 8524834.0 145.064621 6521.209473 151.148117 6374.038086 155.06012 9443.610352 159.092117 5323.722656 161.107208 1254800.875 172.075363 39529.148438 186.090622 28496.966797 312.325531 79535.1875 338.342346 19375.044922 359.130371 4902.506348 426.374634 10071.132812 438.372742 212328.078125 455.399109 482042.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016341353 PEPMASS=456.347 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C20:2 (delta mass:290.2604) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h16-24,27H,2-15,25H2,1H3,(H,30,31)(H,32,33) INCHIAUX=NXCLWSYYKAYFBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341353 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341353 SCANS=2948 103.054474 304326.46875 103.611351 8653.408203 105.070168 124176.40625 107.04982 18452.470703 107.085869 17746.457031 108.304916 9022.865234 108.725616 11137.265625 109.101334 58873.003906 111.117119 9333.692383 117.06971 11932.985352 119.085648 13364.941406 120.080933 13205478.0 121.101143 43157.558594 122.096481 104223.4375 123.116882 54855.015625 131.048904 80588.554688 133.100937 40306.269531 135.080414 218573.75 135.116669 14825.75 137.096649 9003.387695 143.085495 11716.282227 147.116959 17753.558594 148.075653 14934.709961 149.059998 21051.417969 157.100891 8761.37793 161.132095 43178.875 163.147827 21038.546875 166.086609 11720.138672 175.148239 20055.501953 177.090881 258753.75 177.163452 9700.571289 194.117447 5516614.0 245.2258 17160.974609 261.220581 12750.392578 263.237091 20151.265625 292.737915 10238.393555 332.116638 10255.292969 365.283508 45455.953125 365.707733 15969.896484 382.309967 102509.617188 438.345062 19473.439453 END IONS BEGIN IONS TITLE=CCMSLIB00016341354 PEPMASS=456.368 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C21:0 (delta mass:308.3072) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C26H49NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(28)27-23(26(31)32)21-22-25(29)30/h23H,2-22H2,1H3,(H,27,28)(H,29,30)(H,31,32) INCHIAUX=PPESCSUZPGVFBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341354 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341354 SCANS=2949 77.352554 2680.275635 80.533691 2498.731934 81.070213 4003.293701 84.044586 87045.773438 85.028496 2496.162109 85.101349 7557.129883 91.554893 2325.01709 94.266861 2395.947998 95.08535 7947.679199 97.101173 2529.328613 98.688141 3628.385254 101.68866 2479.951904 102.054993 54305.933594 109.101311 7005.65332 130.049957 188042.171875 131.033478 3001.255615 144.102051 7598.126953 148.060501 93003.882812 172.097641 2649.358887 190.107407 27931.03125 267.268311 3557.093506 380.588013 2878.481445 414.323669 5617.314941 447.352539 3290.902588 458.041656 2882.591553 END IONS BEGIN IONS TITLE=CCMSLIB00016341355 PEPMASS=457.343 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C17:0 (delta mass:252.2457) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27(31)30-26(28(32)33)21-23-22-29-25-19-17-16-18-24(23)25/h16-19,22,26,29H,2-15,20-21H2,1H3,(H,30,31)(H,32,33) INCHIAUX=CWMNYKZZJYNFCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341355 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341355 SCANS=2950 57.070396 1828.240479 71.0858 1892.283569 95.085396 2739.368408 108.861084 1189.822632 118.268608 1426.755371 120.080849 22067.742188 121.084595 2115.962402 130.065308 8400.996094 132.081116 2445.64209 139.522781 1378.612549 140.189651 1451.947876 144.081009 2313.695801 146.060135 22927.369141 146.665482 1153.209595 159.091751 60144.152344 160.095932 1639.564331 170.060913 1837.917236 184.889328 2826.570557 187.086868 3034.601318 188.070648 139793.859375 189.073975 10561.246094 205.097305 47718.664062 228.246872 1466.924072 238.589767 1227.524414 392.884216 1394.522217 411.340179 2354.56543 END IONS BEGIN IONS TITLE=CCMSLIB00016341356 PEPMASS=458.195 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutathione-C10:2 (delta mass:150.1041) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC=CC(=O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C20H31N3O7S/c1-2-3-4-5-6-7-8-9-16(24)22-14(20(29)30)10-11-17(25)23-15(13-31)19(28)21-12-18(26)27/h6-9,14-15,31H,2-5,10-13H2,1H3,(H,21,28)(H,22,24)(H,23,25)(H,26,27)(H,29,30) INCHIAUX=MBKCJAYHCIPMIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341356 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341356 SCANS=2951 54.713688 963.058899 55.792721 962.96521 57.728745 978.569946 58.535038 988.485657 60.235165 1018.112732 69.343842 1120.311279 69.5429 1045.900024 70.065468 1348.825073 71.775795 1025.968628 76.018051 1186.809692 76.021622 9670.673828 86.096497 2319.759521 123.116837 12618.338867 137.525314 1262.946045 144.011047 1531.406494 151.111267 6376.928711 162.022049 12127.295898 179.04808 21195.761719 209.968658 1161.953125 233.05838 4964.499512 289.333435 1299.562134 308.090393 5769.378906 326.552826 1442.731934 431.113495 1487.874756 END IONS BEGIN IONS TITLE=CCMSLIB00016341357 PEPMASS=458.365 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C20:1 (delta mass:292.2783) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h18-24,27H,2-17,25H2,1H3,(H,30,31)(H,32,33) INCHIAUX=XSLDRVNJPDXTGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341357 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341357 SCANS=2952 54.501354 1117.32312 75.597824 1286.252563 84.070778 1132.635986 86.423218 1270.221436 95.085609 2374.060303 120.080627 37900.539062 120.089279 2094.232422 121.231041 1469.251221 166.086243 27490.908203 167.969574 1280.901245 176.396774 1400.702148 242.435593 1407.756226 297.529266 1501.345947 313.501465 1355.337769 440.361633 2739.826904 459.304779 2619.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016341358 PEPMASS=460.211 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutathione-C10:1 (delta mass:152.1203) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCC=CC(=O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C20H33N3O7S/c1-2-3-4-5-6-7-8-9-16(24)22-14(20(29)30)10-11-17(25)23-15(13-31)19(28)21-12-18(26)27/h8-9,14-15,31H,2-7,10-13H2,1H3,(H,21,28)(H,22,24)(H,23,25)(H,26,27)(H,29,30) INCHIAUX=LFUXBIZLNXUEEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341358 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341358 SCANS=2953 76.022339 807.0 84.044632 284.0 85.065201 1418.0 86.068665 108.0 97.06469 361.0 101.041573 99.0 102.089653 86.0 111.026253 158.0 116.016281 1339.0 120.080093 77.0 127.056625 346.0 128.051514 360.0 129.06636 285.0 130.048935 1673.0 135.117569 210.0 142.030899 821.0 143.038773 75.0 144.009979 3005.0 144.085297 331.0 145.013016 258.0 145.05954 208.0 145.080017 123.0 146.009567 137.0 153.095673 102.0 153.126541 1295.0 154.123383 183.0 156.141434 92.0 160.078354 1655.0 161.035812 95.0 161.081787 149.0 162.021561 5190.0 163.025848 530.0 164.016571 147.0 170.027802 600.0 179.04805 3209.0 180.050674 281.0 181.048187 255.0 185.100235 85.0 187.051132 321.0 188.074493 1376.0 189.078659 173.0 190.07756 86.0 199.051559 156.0 210.130478 1451.0 211.114243 786.0 212.122162 161.0 214.109238 97.0 215.048187 431.0 216.029984 90.0 216.050369 103.0 227.046631 286.0 227.121429 85.0 228.143036 805.0 229.145569 215.0 231.084457 94.0 233.058914 1822.0 234.062592 293.0 235.056763 89.0 245.055954 436.0 245.09668 130.0 246.066162 94.0 255.118042 102.0 273.124939 194.0 286.047302 921.0 289.119751 106.0 290.082642 214.0 291.062286 279.0 301.07019 10810.0 302.07251 1344.0 303.053558 190.0 308.092773 575.0 309.095428 101.0 314.149841 101.0 317.115906 131.0 318.123138 77.0 331.168579 1271.0 332.172363 253.0 345.313477 80.0 357.1828 112.0 367.167816 112.0 385.177155 1732.0 385.250763 75.0 386.183472 488.0 387.181488 215.0 415.201111 178.0 442.193695 93.0 457.379944 134.0 459.179962 143.0 460.211121 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341359 PEPMASS=460.415 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C22:0 (delta mass:322.3234) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) INCHIAUX=IMRCWIVSPJOTKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341359 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341359 SCANS=2954 52.900002 3778.996826 53.238983 3650.437988 57.070835 43154.351562 59.741478 4101.68457 61.009037 4075.276123 64.194031 3427.690674 67.05471 3679.800781 71.086449 39143.230469 73.606377 4774.625488 77.315842 3582.496094 81.07077 15066.765625 83.086426 7158.935547 85.101852 18446.236328 91.054764 7098.682129 92.612549 3810.63501 93.070656 34303.59375 95.050056 5153.223145 95.086121 18874.509766 103.054749 20327.328125 103.634521 3657.047363 109.102127 6758.894043 121.065132 1269977.5 138.091476 254055.34375 319.901093 5441.281738 340.35907 7240.480469 377.973267 5571.349609 378.015228 6288.147949 394.825775 4115.740723 425.967407 4101.323242 460.415161 513100.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016341360 PEPMASS=461.349 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C20:4 (delta mass:286.2295) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C26H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(31)30-23(25(32)33)20-19-22-29-26(27)28/h12-18,21,23H,2-11,19-20,22H2,1H3,(H,30,31)(H,32,33)(H4,27,28,29) INCHIAUX=BLEDQLRXNABZSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341360 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341360 SCANS=2955 50.289791 14358.5 51.516132 12632.613281 55.054703 90504.65625 57.070248 55274.476562 59.21566 13668.517578 60.056072 450573.1875 67.054543 331046.09375 67.122017 14614.634766 69.070206 118647.109375 70.065399 1966452.125 71.049568 78880.515625 71.085747 25655.761719 72.080994 319094.8125 74.023888 36619.453125 79.050423 20306.662109 79.054466 254562.3125 81.069969 336103.15625 83.049332 22491.623047 83.085617 73448.9375 85.064804 48520.570312 85.101196 25542.625 88.075722 43864.597656 91.04879 28963.863281 91.054184 389561.25 93.064339 26711.380859 93.069832 346644.9375 94.073181 19432.859375 95.048286 16531.119141 95.060333 59980.902344 95.079765 25563.560547 95.085457 335612.375 97.064949 77439.015625 97.075912 111653.0 97.101097 39961.027344 98.0597 36712.46875 99.080154 18290.234375 105.069817 363362.46875 107.085564 169316.359375 109.064392 26726.822266 109.101257 130525.4375 110.935699 15713.62207 112.086823 870534.4375 113.070816 176065.40625 114.05484 19702.396484 114.102524 217619.484375 115.086494 664455.375 116.070541 1241773.125 117.069847 88600.765625 117.076523 14470.542969 119.085426 331506.78125 121.101311 178953.90625 123.080498 26651.068359 123.116692 46688.78125 128.713104 16849.595703 129.069427 54880.320312 130.097412 292468.90625 131.085678 152685.109375 133.101257 287657.125 135.0802 47837.117188 135.116592 86444.742188 137.096512 22196.150391 141.065811 38837.792969 142.889755 16019.430664 143.085358 59029.925781 145.100906 117088.601562 147.116745 155810.296875 149.095825 39968.6875 149.131821 29837.46875 157.110138 103453.882812 158.092316 1477110.875 159.075836 60845.519531 159.116409 65154.6875 161.095779 20295.751953 161.132553 68239.117188 163.11145 25529.884766 163.879272 16879.794922 169.100494 19963.349609 170.080872 24563.275391 171.116821 109103.8125 173.132446 21476.541016 175.118912 1547732.125 175.148804 59289.414062 175.559998 15954.260742 185.132538 60814.378906 187.147934 42943.363281 188.11795 24597.8125 189.127686 22215.568359 189.163879 65091.40625 199.147888 44043.734375 201.16452 35851.792969 203.179672 148823.671875 243.210464 20233.091797 245.2258 27816.166016 269.225677 42182.054688 287.236267 76036.484375 291.16983 22385.099609 331.201843 23910.115234 331.271484 30092.238281 336.715851 20106.128906 350.124695 16505.867188 383.30777 30476.648438 398.316315 31745.259766 401.316315 69289.539062 402.300232 247791.625 427.300171 23847.759766 443.336853 63879.308594 444.321716 199306.421875 461.348206 6210510.0 462.351318 126386.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016341361 PEPMASS=462.227 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutathione-C10:0 (delta mass:154.1363) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCC(=O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C20H35N3O7S/c1-2-3-4-5-6-7-8-9-16(24)22-14(20(29)30)10-11-17(25)23-15(13-31)19(28)21-12-18(26)27/h14-15,31H,2-13H2,1H3,(H,21,28)(H,22,24)(H,23,25)(H,26,27)(H,29,30) INCHIAUX=CFGLXAOHKOLOKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341361 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341361 SCANS=2956 76.021828 314076.28125 76.03952 9714.642578 79.054466 9502.591797 81.070091 127328.0 83.085579 1735.528076 84.044571 49181.507812 85.064987 8009.040527 86.561752 1393.871094 86.990028 8804.741211 87.043915 1655.784424 88.021751 2778.70752 88.031113 1379.208252 93.069763 5974.003418 95.085617 63805.09375 99.080612 2301.591064 105.069878 2182.614502 107.08535 3226.567871 109.101074 11650.998047 111.116943 6864.70752 114.037247 2197.887695 116.016548 89741.273438 119.085342 1980.433594 124.022408 1835.457886 124.120872 1494.743896 130.049896 49905.726562 135.117218 1686.239136 136.061462 1682.406006 137.0961 2029.224731 137.132645 14171.626953 142.032333 27408.5625 144.011551 71122.492188 145.060776 2486.02124 146.026962 1601.026489 147.043869 2082.835693 155.143036 2333.883057 159.317963 1772.161255 162.02211 242969.0625 163.038437 2408.405518 164.017273 1643.302246 165.091263 6227.828613 169.104538 6608.88916 170.027176 18547.636719 170.495071 1489.722534 179.04866 414841.46875 187.053436 12103.841797 213.131012 6328.010254 215.048279 12907.375 216.032562 2472.478027 233.05928 98753.023438 245.059113 14651.658203 270.206116 2238.863281 272.071381 1744.195068 273.052582 2029.110107 290.080231 7033.375488 291.063324 14468.591797 291.197418 1799.705322 300.12915 2265.01001 308.090668 187590.34375 333.183929 8183.069336 344.148041 1998.507812 387.19397 7319.333008 410.870453 1863.251221 444.212799 2175.265381 447.350372 14263.265625 448.843658 1519.198853 462.22879 9039.501953 END IONS BEGIN IONS TITLE=CCMSLIB00016341362 PEPMASS=462.316 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutamic acid-C22:4 (delta mass:314.2556) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C27H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)28-24(27(32)33)22-23-26(30)31/h14-21,24H,2-13,22-23H2,1H3,(H,28,29)(H,30,31)(H,32,33) INCHIAUX=DOCMGOGZMUTBEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341362 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341362 SCANS=2957 79.017021 2559.40332 79.054764 88793.101562 80.058136 4581.884277 81.070442 349271.96875 82.073792 17721.548828 83.049797 23875.488281 83.060516 5020.472656 83.08609 83620.289062 84.044922 631090.5625 84.089424 3443.634277 85.029015 12683.792969 85.043854 2182.345459 85.048309 28982.492188 85.065254 38199.523438 85.1017 19508.232422 86.060402 3885.888428 86.096878 3583.217285 87.044411 3867.960449 91.054619 95687.015625 92.057983 10689.610352 93.07032 200838.546875 94.07357 18086.355469 95.049759 30880.195312 95.08593 410017.78125 96.089142 24196.111328 97.065208 37712.140625 97.101562 76519.460938 98.104782 6684.138672 98.984108 3141.638428 99.044304 45839.773438 99.080841 34733.421875 101.06015 11173.766602 101.071251 5827.030762 102.055298 499980.625 103.058624 19432.765625 105.070137 180780.5 106.073677 15311.390625 107.04953 5672.4375 107.085815 250609.546875 108.089027 20265.292969 109.065208 29561.384766 109.101418 286717.71875 110.104561 23919.601562 111.080803 37291.542969 111.117027 31764.132812 111.880905 2908.692871 113.09639 14710.503906 117.069893 44065.5625 119.085686 195496.984375 120.065704 4431.968262 120.088821 18703.822266 121.065231 16585.449219 121.101318 300566.0625 122.104713 30373.986328 122.881783 2658.247314 123.08062 35425.875 123.116982 154260.671875 123.728676 2822.510498 124.120514 14065.59668 125.060211 5054.275879 125.096291 44908.6875 127.075745 15945.169922 127.112061 14319.28125 129.06665 30447.164062 130.049927 1190283.875 130.158966 19303.742188 131.033691 11045.727539 131.05336 69644.4375 131.085556 100768.117188 132.054733 4096.387695 132.089127 11179.40918 133.101166 239016.625 134.104691 17991.322266 135.08049 34245.90625 135.116867 232516.109375 136.120255 18684.453125 137.059662 3957.449951 137.096039 43828.929688 137.132248 85732.554688 138.100235 3134.630127 138.136093 6643.9375 139.075439 17668.287109 139.111649 19022.732422 141.091019 18283.482422 141.127274 4076.259033 143.085449 39739.09375 143.10704 3759.666504 145.101166 132664.8125 146.104477 21890.498047 147.076096 34636.125 147.116699 161643.578125 148.060349 1980924.5 148.120453 22458.541016 149.063919 112659.820312 149.09584 57557.449219 149.132385 210131.109375 150.064667 6764.627441 150.13623 21477.568359 151.075562 20879.410156 151.111664 35825.441406 151.148407 47608.96875 152.151245 3623.94043 153.091156 18873.03125 153.127686 13058.356445 155.08551 11412.226562 155.106659 3519.612549 157.101074 66930.859375 158.105148 4337.966309 159.079834 4687.106445 159.116669 118861.921875 160.120483 6823.477051 161.095978 17015.871094 161.132339 160115.71875 161.306305 2765.063232 162.135788 22623.669922 163.075211 6817.418945 163.111389 43911.691406 163.147949 139516.09375 164.151276 11506.861328 165.090927 234680.671875 165.127548 17900.646484 165.163406 33517.828125 166.094589 52372.71875 166.166794 3229.954834 167.106857 5802.98291 169.086884 5047.998535 169.099762 21977.765625 171.11673 78136.164062 172.120605 5561.487305 173.095856 16380.342773 173.132355 107856.601562 174.136108 13321.02832 175.111664 32498.318359 175.147995 89427.203125 176.151871 15576.344727 177.090866 39743.097656 177.126968 31971.529297 177.163605 122248.367188 178.167236 17177.761719 179.070053 4352.533691 179.10614 11706.782227 179.142929 12105.853516 181.100388 3693.893311 183.102051 5791.683105 183.116791 21410.191406 185.096176 4113.784668 185.132355 79259.164062 186.135818 5928.55957 187.092072 2942.87085 187.111649 19078.125 187.14801 87384.492188 188.152084 11253.947266 189.091385 13627.106445 189.128296 25501.255859 189.163849 78235.367188 190.166885 14219.165039 191.106384 24453.935547 191.142899 24475.125 191.179291 87064.8125 192.182739 14244.333984 193.123047 11367.696289 193.158386 6055.289062 195.116501 3775.214111 195.137238 3454.122314 197.096054 3830.465576 197.132294 22704.763672 198.136292 3417.65625 199.111252 6485.477051 199.147812 65348.058594 200.022186 6623.634766 200.114197 3805.324951 200.152145 6930.98291 201.126526 12473.387695 201.163879 65929.132812 202.167358 14584.728516 203.106735 14899.87793 203.143112 23306.384766 203.179382 93236.851562 204.182373 21244.052734 205.122086 24469.544922 205.158325 11148.075195 205.195099 110652.875 206.12532 3307.861816 206.196732 20678.646484 207.137863 5688.836914 209.096939 2859.764404 209.132111 12438.117188 211.093887 11585.302734 211.148346 18343.794922 213.163635 50147.257812 214.16713 12081.595703 215.144455 9895.133789 215.179062 63995.554688 216.182693 13887.691406 217.122223 3129.537598 217.158127 13079.421875 217.194611 83576.796875 218.199036 11333.525391 219.137268 13157.586914 219.174545 11908.602539 219.21106 12379.449219 221.153473 4720.558105 223.148224 5081.198242 225.163956 13405.538086 227.143631 11258.491211 227.179398 37548.941406 228.182648 14167.360352 229.158951 4085.150146 229.194504 25004.830078 230.101959 5053.053223 230.199005 3256.489258 231.138336 5062.436523 231.174149 14819.572266 231.210129 55877.359375 232.213486 10218.742188 233.190308 12196.657227 235.169067 5294.482422 237.091354 4017.947754 237.222748 3245.08252 239.179428 11450.987305 241.160156 4864.833984 241.194595 24975.324219 243.17337 6425.148926 243.210938 17409.185547 245.189514 12184.646484 245.225388 4971.625488 251.178329 4542.547363 253.159241 4015.650635 253.194305 14136.585938 254.200165 4347.068848 255.175171 3293.150879 255.210846 24201.683594 257.226074 137994.046875 258.230255 31359.734375 259.205536 13728.5 265.194153 12273.043945 267.211823 6574.063477 269.226654 13982.001953 271.210052 5457.216309 271.241577 46145.480469 272.245361 11778.834961 273.257507 16466.8125 277.216125 3562.576172 281.226379 5941.459473 287.240295 7423.926758 287.272888 149294.375 288.276978 40972.503906 295.240662 3975.541992 297.257294 196068.15625 298.261047 60665.289062 299.272064 15221.09082 314.254425 4466.012207 315.267883 195711.3125 316.270721 54784.34375 317.280792 4004.772705 326.295044 3443.188232 333.278564 4410.725586 383.293152 3885.058838 385.258575 3527.846924 399.268951 3908.625488 409.308685 5323.362793 416.317261 15645.339844 425.343628 4178.741699 426.295135 4656.199707 426.345795 6370.262207 427.30838 5644.07959 427.35437 17592.226562 443.350983 14137.791016 444.305359 35686.574219 444.360748 6177.96875 445.270325 11234.862305 445.316711 6040.425781 445.364594 21890.345703 446.367554 4180.65918 447.347137 51641.199219 448.348572 16195.911133 461.318756 20355.980469 461.401245 63220.164062 462.152649 5143.259277 462.258087 7702.65332 462.32019 218090.015625 462.401001 15784.932617 463.298065 174427.953125 464.29718 29761.677734 464.344757 17750.833984 END IONS BEGIN IONS TITLE=CCMSLIB00016341363 PEPMASS=462.395 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 3-methoxytyramine-C20:0 (delta mass:294.2931) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C29H51NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-24-23-26-21-22-27(31)28(25-26)33-2/h21-22,25,31H,3-20,23-24H2,1-2H3,(H,30,32) INCHIAUX=MMWOOECXTKWJRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341363 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341363 SCANS=2958 55.686554 3156.249023 56.901184 4132.114746 57.070744 19860.710938 59.210564 3888.544678 71.086372 6004.208496 74.127869 3843.344727 81.070381 5762.695312 85.10183 7972.380859 91.054893 29676.976562 95.049477 8221.483398 95.086349 6956.473633 119.049583 36923.65625 137.059738 8020.254395 139.379013 4597.837891 140.236237 3740.614014 151.075653 702954.375 154.086578 5206.237793 155.579361 4465.724609 168.102188 159311.078125 203.771225 4817.35498 294.712341 4645.158203 381.28537 5644.334473 381.328156 12869.119141 381.370941 8491.175781 448.530396 4372.108398 462.395386 238536.8125 470.419312 4129.941406 END IONS BEGIN IONS TITLE=CCMSLIB00016341364 PEPMASS=463.364 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Arginine-C20:3 (delta mass:288.2454) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC=CC(=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C26H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(31)30-23(25(32)33)20-19-22-29-26(27)28/h14-18,21,23H,2-13,19-20,22H2,1H3,(H,30,31)(H,32,33)(H4,27,28,29) INCHIAUX=YQRQDIOWCUFTIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341364 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341364 SCANS=2959 55.054714 1408.492432 56.553139 1025.111084 57.070286 1333.582153 57.994621 1229.07019 59.665974 1095.064941 60.056137 18510.888672 62.115936 1138.765625 67.054749 10812.472656 69.070084 6257.884766 70.065491 97324.695312 70.66275 1324.038452 71.049446 3265.489014 72.081032 9095.958984 73.552162 1253.06897 76.635757 1381.41687 79.054451 5938.632812 81.070175 12607.235352 83.085846 2180.22168 88.335976 1369.306641 91.05423 2576.511475 93.070107 16497.886719 95.060555 2948.120605 95.085823 15739.683594 95.688965 1617.712769 97.076027 6211.291016 97.101013 1964.614136 98.059753 1257.71167 105.041534 1202.014648 105.069801 2821.711914 107.085808 12471.493164 109.101395 2589.211182 112.079529 2568.20459 112.087013 55363.273438 113.071144 8297.431641 114.055023 1678.225708 114.102661 10838.758789 115.086678 36513.878906 116.070694 63856.289062 119.085945 1980.691895 121.101448 11826.727539 126.022141 2475.367188 130.097778 12135.299805 131.085663 2505.427734 133.098129 1332.278198 135.11673 5369.526855 145.101089 2202.722168 147.115662 1855.64978 149.132843 1451.418701 157.108978 2608.717285 158.092667 105314.390625 159.096039 2283.989258 163.148407 1671.284058 175.119308 71056.8125 177.163391 2238.328857 193.537613 1340.342529 205.463867 1412.664307 210.766998 1340.475952 236.682236 1246.807129 289.254608 2465.848389 304.783875 1248.281372 319.243134 2020.654297 403.334351 1938.746338 404.315887 18943.125 445.352966 2135.177734 446.33844 20453.628906 463.364777 306405.84375 464.368011 44135.175781 END IONS BEGIN IONS TITLE=CCMSLIB00016341365 PEPMASS=463.37 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C21:3 (delta mass:302.2626) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCC=CC=CC=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C31H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h15-24,27,33H,2-14,25-26H2,1H3,(H,32,34) INCHIAUX=IDQWALIQQSBVHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341365 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341365 SCANS=2960 70.065506 2473.263672 70.643829 1441.150269 71.028885 1265.902222 79.054527 8923.842773 80.049667 1470.973633 81.033852 9458.166016 81.070183 21077.572266 83.085861 5772.83252 84.011459 1542.000244 84.080986 1512.936768 86.096802 3981.063477 90.461845 1525.144287 91.054367 6998.642578 93.070023 12072.28418 95.049232 7751.520996 95.085815 18294.599609 97.064987 2515.588623 97.101418 3919.790771 105.070107 4823.114746 107.085655 7249.228027 108.547234 1421.420166 109.065544 1891.225952 109.101471 8578.411133 111.081154 1568.566528 111.117294 1990.116577 115.451225 1463.58667 116.071312 1820.251099 117.070183 6495.511719 119.085823 4822.731934 120.081154 2529.131592 121.064827 3010.262451 121.101479 6972.250977 121.55072 1514.333618 123.080917 1945.059204 123.11721 2856.196777 126.02211 1873.357056 129.069916 3527.340088 130.065414 17462.607422 131.086365 3856.718506 132.081009 10592.938477 133.101318 4282.724121 135.081131 1820.686523 135.116959 3568.231445 136.08844 4209.54248 137.096497 2972.554688 137.132584 2205.371826 141.065567 8660.181641 143.073624 8814.282227 144.081085 277376.15625 145.101761 1830.535767 149.096634 4121.429199 153.04129 2172.169678 156.081146 24241.076172 158.096786 85891.351562 159.091522 2335.00293 161.107773 8717.996094 161.132248 1998.268921 162.091858 6662.195312 163.09549 1825.826294 164.070694 1743.795288 164.083466 18570.630859 165.091385 49746.5625 166.094772 17526.232422 168.08139 4488.19043 170.097153 9298.227539 177.091614 3234.311523 182.096863 3874.97876 183.091919 3211.573242 184.112289 3862.614258 185.107758 39458.820312 187.14772 1832.641235 188.12851 2845.479492 198.126434 1715.646851 199.123566 3825.659912 201.102112 1933.6875 201.139008 5406.673828 204.11026 1886.402954 205.122879 5475.453125 206.126465 2452.0896 208.097992 7940.757812 209.100708 4514.806641 280.571198 1561.008179 299.900543 1867.108276 303.270294 4511.152832 320.296997 1974.962646 392.333496 2153.091064 403.280457 5656.374512 404.332458 19694.599609 406.548492 1600.299561 407.685577 1621.983154 427.357727 2260.727539 430.389496 2305.665771 431.392487 2165.367676 444.362122 12108.195312 445.312469 2294.009766 445.364777 52387.765625 463.295715 25811.958984 463.365234 52483.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016341366 PEPMASS=465.311 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C18:3 (delta mass:260.2141) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C29H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h12-21,23,27,30H,2-11,22H2,1H3,(H,31,32)(H,33,34) INCHIAUX=BRAMTDCJTGVKEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341366 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341366 SCANS=2961 59.491718 1084.742188 67.054794 1538.449463 81.070076 1972.649658 89.059738 2047.578003 91.05452 1761.674194 93.069801 1286.628418 95.085236 2852.721191 103.45018 1281.334839 107.085579 1380.23877 121.10125 1568.324463 124.169052 1450.594849 130.065216 13276.844727 132.08078 5196.571289 133.085236 1490.317505 144.080475 8217.089844 146.060135 26351.183594 159.091858 48450.496094 160.095261 1751.373413 170.059723 2730.650391 171.755295 1346.453003 177.967224 1219.316772 187.086472 2050.276123 188.070679 201705.03125 189.074173 11592.211914 205.097397 65621.554688 206.100052 2325.58374 402.279968 1881.65918 419.306366 7529.069336 420.309753 1963.093628 447.300842 2382.631836 465.311829 8855.506836 END IONS BEGIN IONS TITLE=CCMSLIB00016341367 PEPMASS=467.326 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C18:2 (delta mass:262.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C29H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h14-21,23,27,30H,2-13,22H2,1H3,(H,31,32)(H,33,34) INCHIAUX=OHKHUPLHXUIOHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341367 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341367 SCANS=2962 56.671844 1237.769165 60.289043 1453.212158 62.982151 12548.257812 69.850166 1391.464722 77.04187 1406.249756 81.069893 2801.037109 83.085846 1863.347168 95.085747 2620.871826 123.116386 1784.515259 124.937523 9409.144531 128.266266 1602.453247 130.841034 1593.944702 134.59874 1617.719116 140.112198 1583.112061 141.939987 2664.382568 146.059921 2968.012451 151.562408 1721.17749 159.091507 8423.881836 170.97879 10430.711914 188.070297 21560.0625 205.09761 4534.442871 211.010056 1866.451172 421.208344 22056.986328 467.250732 32364.316406 467.312164 3194.021973 END IONS BEGIN IONS TITLE=CCMSLIB00016341368 PEPMASS=467.327 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C18:2 (delta mass:262.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C29H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h14-21,23,27,30H,2-13,22H2,1H3,(H,31,32)(H,33,34) INCHIAUX=OHKHUPLHXUIOHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341368 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341368 SCANS=2963 51.561718 2994.460205 55.054718 13158.004883 57.034153 2073.854248 57.070354 34061.773438 57.072823 1893.996582 59.049492 5812.90918 64.137062 1692.486206 67.054665 43338.429688 67.199669 1524.562988 69.070282 21237.185547 71.049522 17923.162109 71.085793 27336.898438 73.028763 25954.0 73.065086 23000.462891 79.054436 16801.724609 81.070061 71044.164062 83.010475 2928.062744 83.085594 15363.380859 85.028633 3347.348633 85.064667 1540.796509 85.10125 15533.804688 87.044205 9624.576172 89.059753 28715.810547 91.054337 9526.857422 93.069855 31919.951172 95.085587 72615.546875 95.091629 2849.710938 96.089066 2342.116455 97.064728 6859.736328 97.101097 14913.046875 98.984444 2087.889648 99.08049 1734.048218 103.039131 2033.795288 105.06987 3583.085693 107.085495 19151.007812 109.101212 51759.285156 111.116707 1780.036499 115.075493 20249.490234 117.091171 22353.734375 118.065002 8979.332031 118.094032 1671.263794 119.085526 11948.443359 121.065125 2124.016846 121.101173 51253.679688 123.116737 16485.625 130.065231 73503.5625 132.080872 34136.789062 133.085617 9937.969727 133.100998 13697.795898 135.101105 1900.432495 135.117004 35298.378906 137.132538 6433.270996 144.080765 30584.539062 146.060089 155110.921875 147.063995 4001.376709 147.11705 9027.116211 149.096481 1962.626221 149.132629 21178.058594 151.14798 3293.445312 152.057297 1936.884766 159.091812 396579.71875 160.075699 2690.036377 160.095276 16352.146484 161.11911 2578.956299 161.132858 10418.319336 163.148483 8083.507324 165.163528 1820.698853 169.075607 2729.621826 170.059967 25608.371094 175.147781 7191.92041 177.163742 7202.215332 187.086456 28983.955078 188.070694 1075823.75 189.073944 51539.324219 189.163773 8533.057617 191.17897 15340.731445 201.4823 1652.903931 203.179199 2439.272461 205.097321 342568.3125 205.195282 3087.348389 206.100647 15788.999023 209.190567 8955.411133 217.195114 3122.342285 227.20079 473147.65625 228.204102 143573.5 229.207352 2583.010742 231.211441 2316.126465 245.227692 6140.763672 255.232407 35459.617188 256.235504 12258.598633 263.237396 3015.30542 287.236237 1763.189697 287.273132 8100.183594 291.194092 13588.589844 304.263428 1988.128784 347.257385 28139.826172 351.214203 9060.091797 403.308044 2514.743408 404.294006 2617.685303 407.277344 84038.078125 408.280365 8540.541016 421.321259 41108.46875 422.318665 3505.354248 435.279755 12124.389648 435.781219 10515.447266 440.335938 2064.205322 447.347992 9031.271484 449.319519 7557.741699 466.313171 3618.449707 467.296783 298926.5625 467.792175 20283.568359 468.299438 34786.464844 END IONS BEGIN IONS TITLE=CCMSLIB00016341369 PEPMASS=467.327 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C18:2 (delta mass:262.23) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C29H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h14-21,23,27,30H,2-13,22H2,1H3,(H,31,32)(H,33,34) INCHIAUX=OHKHUPLHXUIOHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341369 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341369 SCANS=2964 79.054993 42564.722656 81.070618 187398.046875 81.47345 6148.575195 83.08625 41236.378906 85.065224 10502.931641 85.101761 7528.912109 87.731628 6465.868652 91.054688 52595.121094 93.070503 70451.960938 95.049942 10147.863281 95.086159 166950.28125 97.065666 14431.669922 97.101845 37133.289062 99.080925 15481.033203 105.070389 32355.892578 107.085899 59202.59375 109.101715 144739.359375 111.08075 15109.606445 111.270325 7503.716797 115.054718 26390.621094 117.057693 22993.513672 117.070839 14476.507812 118.065453 162777.4375 119.085907 38278.359375 121.101791 40540.277344 123.080734 7831.591309 123.116882 56301.886719 125.096382 15763.083008 130.065384 451224.3125 131.086044 9634.116211 132.080994 345034.21875 133.101379 45606.527344 135.116821 30904.261719 137.096222 26348.890625 137.132477 18376.539062 139.11142 9765.016602 142.065536 43790.480469 143.073288 16891.212891 144.04422 8946.679688 144.080994 284101.4375 144.543671 9456.373047 145.100983 7625.234863 146.060226 1726837.625 147.117096 29733.539062 149.096634 9926.508789 149.133041 34141.195312 151.112152 13550.47168 155.010483 12599.352539 155.1064 16477.304688 155.142319 13971.802734 156.081375 7666.566406 157.101761 8383.615234 159.091888 2689826.25 160.075546 50455.101562 161.132034 36506.789062 163.148514 22241.628906 168.081863 8738.521484 169.076035 37452.261719 170.060272 214880.5 171.090439 8417.263672 172.939636 6981.564453 173.116196 7651.202637 175.148239 19594.712891 179.143066 9708.65918 185.132706 8061.510742 187.086655 178501.765625 187.112411 14497.570312 187.149368 8741.0 188.070816 8154275.5 189.164368 12417.086914 194.096695 11727.958008 195.137909 10388.680664 199.148834 9566.273438 205.097366 2139116.0 225.756165 17135.28125 240.176788 8862.015625 245.226959 38070.945312 263.237152 23289.541016 270.149963 14060.053711 277.216888 44313.691406 279.233032 8885.833984 288.241638 10312.987305 290.246674 23534.755859 295.226501 24655.501953 304.262238 10250.09082 313.273926 24749.787109 317.207886 24553.072266 343.681458 8656.794922 368.307281 8074.773926 371.059052 8510.097656 381.147034 8279.144531 386.314423 23799.914062 393.326324 8133.720703 396.29303 27175.984375 403.31073 34273.308594 404.28833 47425.121094 414.310211 62239.796875 421.321136 413620.09375 422.304688 20356.59375 423.335419 12372.338867 431.276703 30820.291016 432.288574 30396.841797 439.331665 45599.746094 449.314087 67122.5 450.298065 12566.946289 450.359406 8369.078125 467.321716 139614.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016341370 PEPMASS=467.364 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C20:2 (delta mass:290.2622) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C30H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h16-21,24-25,32-33H,2-15,22-23H2,1H3,(H,31,34) INCHIAUX=PANFZSGOOXNRQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341370 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341370 SCANS=2965 115.053192 107.0 132.079926 234.0 160.075638 12156.0 161.080505 1077.0 174.054947 104.0 175.084808 84.0 177.102234 381.0 336.323517 121.0 450.339325 77.0 452.350494 370.0 453.357086 125.0 466.527924 130.0 467.54129 84.0 469.38269 335.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341371 PEPMASS=468.311 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C20:4 (delta mass:286.2296) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C29H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)30-27(29(33)34)24-25-20-22-26(31)23-21-25/h12-23,27,31H,2-11,24H2,1H3,(H,30,32)(H,33,34) INCHIAUX=ZMTXKGFUJYAMOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341371 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341371 SCANS=2966 52.564701 3773.976807 55.05463 15754.338867 57.070324 37648.070312 66.575638 4168.034668 67.054581 57131.789062 67.329147 4768.888672 69.070175 25908.0625 70.065643 5586.01123 71.085785 28685.003906 79.054405 36852.050781 81.070045 61009.117188 83.08548 12436.483398 85.064911 21640.966797 85.101227 17684.65625 89.054909 5629.166504 89.059868 50328.570312 91.054115 79024.53125 93.069839 66326.4375 95.049309 7312.115234 95.085556 69017.382812 97.064735 8415.320312 97.101219 6787.261719 99.080452 9864.987305 104.106888 16122.651367 105.069809 83555.96875 107.048988 12802.479492 107.085541 42583.644531 109.101067 26653.992188 111.080589 7510.456543 116.070625 13944.852539 117.069504 26797.974609 119.049118 54333.875 119.08548 103318.703125 121.06459 19279.732422 121.101189 67375.226562 122.095947 5112.812012 123.044006 59914.835938 123.081131 4015.104736 123.116844 12649.737305 129.069641 21778.015625 131.085526 53199.945312 133.085464 19678.605469 133.101059 89744.867188 135.080521 12112.946289 135.116852 31652.085938 136.075684 656690.75 137.078766 6434.51416 137.095627 6315.319824 137.131836 6112.57959 138.091248 9487.067383 143.085526 34418.097656 145.101028 37794.160156 147.044037 57710.488281 147.116669 45567.988281 149.095978 23533.578125 149.132492 11860.986328 151.148148 10261.463867 157.101395 37494.179688 159.117081 28420.148438 161.095947 14833.833008 161.132339 40599.273438 162.501175 4853.121582 163.111313 8938.563477 163.148605 9975.966797 165.054642 498475.28125 166.057983 7085.552246 171.116623 72022.78125 173.132507 23236.007812 175.112122 24668.808594 175.148254 47634.691406 177.112427 8905.927734 177.126801 10791.902344 177.16362 29066.40625 182.081116 666329.125 185.132553 54519.265625 187.14888 21156.876953 189.127258 21421.996094 189.163376 57357.371094 191.143204 5443.40918 191.179306 12606.236328 199.148239 25425.371094 201.163193 18314.962891 202.086121 22105.302734 203.142349 9273.5625 203.179474 152338.84375 204.102158 5438.616699 205.194183 4563.044922 213.162964 19804.953125 219.174179 6376.079102 227.179626 6790.153809 243.210709 15341.861328 245.225906 40557.597656 259.204376 5861.73584 259.214996 5482.52002 259.241241 34161.445312 269.226227 126279.804688 280.719788 5302.119141 287.236786 189735.390625 296.322937 7225.370605 422.304993 13895.404297 450.334015 5292.570312 468.306 36785.152344 468.348572 42971.730469 END IONS BEGIN IONS TITLE=CCMSLIB00016341372 PEPMASS=468.311 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C20:4 (delta mass:286.2299) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C29H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)30-27(29(33)34)24-25-20-22-26(31)23-21-25/h12-23,27,31H,2-11,24H2,1H3,(H,30,32)(H,33,34) INCHIAUX=ZMTXKGFUJYAMOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341372 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341372 SCANS=2967 79.054848 220.0 81.069275 273.0 83.083954 89.0 84.081543 206.0 91.053329 428.0 92.059639 79.0 93.071106 233.0 95.085342 272.0 105.06871 420.0 107.085907 205.0 109.099907 131.0 117.067154 105.0 119.04908 508.0 119.08532 543.0 120.088562 78.0 121.067268 111.0 121.101112 316.0 123.043503 993.0 124.047371 80.0 129.068832 99.0 131.085754 468.0 132.088318 102.0 133.099228 712.0 134.104431 129.0 135.115891 234.0 136.075195 6956.0 137.079102 617.0 143.085434 119.0 145.099976 252.0 147.044128 971.0 147.078171 97.0 147.116684 373.0 148.045761 183.0 149.097229 104.0 155.013123 400.0 157.099655 417.0 159.117722 178.0 161.096176 85.0 161.131653 312.0 163.111786 180.0 163.154495 105.0 165.054047 4212.0 166.056686 415.0 171.117325 316.0 172.120621 77.0 173.130676 148.0 175.111008 196.0 175.150009 150.0 182.040604 91.0 182.080566 2850.0 183.081665 357.0 185.132126 223.0 186.137115 92.0 187.112747 79.0 189.126953 104.0 189.162888 421.0 191.177216 81.0 199.147385 96.0 203.178955 615.0 204.182373 88.0 205.159241 86.0 245.22435 122.0 259.243866 156.0 269.228821 272.0 287.235504 475.0 288.237854 107.0 294.315399 6234.0 295.318054 1742.0 296.322388 142.0 312.324524 1543.0 313.329712 245.0 392.291656 600.0 393.299225 106.0 448.313629 274.0 449.317108 166.0 466.321899 676.0 467.328857 295.0 468.300476 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341373 PEPMASS=468.311 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C20:4 (delta mass:286.2301) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C29H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)30-27(29(33)34)24-25-20-22-26(31)23-21-25/h12-23,27,31H,2-11,24H2,1H3,(H,30,32)(H,33,34) INCHIAUX=ZMTXKGFUJYAMOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341373 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341373 SCANS=2968 55.054893 2115.850098 57.070423 12213.985352 57.702206 1069.983032 62.060593 1861.185547 67.054657 9353.646484 69.070259 1416.559204 71.085899 8324.408203 73.064949 1414.336548 79.054535 3131.889404 81.070084 10837.679688 82.719772 1151.706543 83.085373 1877.723389 85.101372 5940.666504 85.421692 1215.75293 89.059868 33166.042969 90.615608 1304.526489 90.976509 1494.077148 91.054283 16100.542969 93.069954 10317.756836 95.085655 10294.375977 105.069969 11091.107422 107.085602 4905.665527 109.101357 3027.203125 117.069962 2691.267578 119.049423 10255.65332 119.085678 13338.720703 121.064201 2366.853516 121.101074 10261.516602 123.04409 14672.102539 123.116478 1686.138916 129.069641 1279.557861 131.085495 7233.969238 133.086105 15004.370117 133.101334 12976.452148 135.116776 2464.645752 136.075851 108814.382812 137.07933 5474.696777 140.068604 1859.348755 143.085251 2634.671387 145.101532 4287.929199 147.044434 8817.014648 147.116821 5671.015137 149.096481 3063.534912 157.101517 5502.158691 158.690613 1273.986816 161.132812 5467.525879 163.112839 1361.645874 165.041595 2621.392578 165.054932 71003.820312 165.608643 1562.621216 166.058136 2848.606934 171.117004 7467.048828 175.112671 1840.038696 175.148468 5659.004395 177.112244 5078.51709 180.168228 1309.182983 182.081375 65345.859375 185.132416 5968.421875 189.164017 2970.42749 199.148788 1966.223877 201.164093 1778.250244 203.179474 16139.327148 204.183441 1250.216187 228.008072 1508.111328 245.226151 2059.343018 260.785461 1340.939209 269.226959 7907.015625 283.176208 2275.125977 287.237274 10679.246094 447.346222 6389.701172 451.362976 2605.685059 END IONS BEGIN IONS TITLE=CCMSLIB00016341374 PEPMASS=469.342 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C18:1 (delta mass:264.2444) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C29H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h16-21,23,27,30H,2-15,22H2,1H3,(H,31,32)(H,33,34) INCHIAUX=HCLREWCAHVIEBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341374 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341374 SCANS=2969 50.783932 965.420349 51.323853 1244.172119 55.054676 14866.483398 57.070351 9896.975586 63.755688 1338.404053 67.054535 16448.353516 69.070183 23354.164062 70.06546 1330.671997 71.049507 2898.132812 71.085823 7680.678223 73.028725 1789.866455 79.054176 7740.518066 80.054451 1502.047241 81.069901 24030.658203 82.694267 1233.154053 83.085541 19103.341797 85.028259 1575.054321 85.101196 2941.843994 87.043793 2370.49292 89.059769 19892.958984 91.054581 1514.463623 93.069839 10906.454102 95.085518 23609.472656 96.722206 1494.205444 97.064819 1397.565796 97.101456 15680.211914 99.043755 1588.973511 107.085403 7734.385742 109.101097 17112.878906 111.116776 2703.741211 118.065201 2774.56543 121.100998 12221.648438 123.116562 2506.983643 124.080704 1357.367432 130.06514 35825.832031 130.715973 1394.408203 132.080963 23231.683594 133.085876 10722.133789 135.116653 13328.026367 139.051544 2678.688477 142.065659 2373.600342 144.081238 11021.09375 146.060028 89032.34375 149.132736 2149.409912 151.148193 1382.991699 152.059814 2719.781494 159.091705 224135.25 160.075546 3229.099854 160.095062 7380.819336 161.064499 2823.623047 163.147095 1638.63208 166.0905 1899.177124 169.076828 2273.741211 170.06041 11202.05957 171.137512 3039.206055 172.261581 1355.317505 174.072495 14913.948242 177.112183 2263.453857 183.077454 2583.916992 183.843994 1396.228027 187.086243 13034.882812 188.070572 573167.4375 189.073868 23547.623047 196.085571 16029.701172 196.588318 1945.367676 205.097168 181968.515625 205.195679 1734.341919 206.100082 5909.015137 218.098694 10972.123047 227.104187 2001.484497 231.209595 1678.883545 233.070129 6542.862305 240.110657 3140.605713 247.24147 2235.337158 262.128754 1806.766724 265.252319 3012.258789 277.096313 2443.373047 280.555115 1967.228516 309.278015 69669.9375 310.279846 5421.070312 310.312073 1863.334839 391.709167 1388.616943 423.337738 20808.560547 424.336884 1559.173096 447.350311 2406.142578 466.556732 1505.186157 469.301971 49669.105469 469.792847 16886.662109 470.310944 6851.190918 END IONS BEGIN IONS TITLE=CCMSLIB00016341375 PEPMASS=469.342 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C18:1 (delta mass:264.2444) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C29H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h16-21,23,27,30H,2-15,22H2,1H3,(H,31,32)(H,33,34) INCHIAUX=HCLREWCAHVIEBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341375 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341375 SCANS=2970 51.405937 5759.521973 51.482586 4716.771973 55.054718 22150.771484 56.013512 3852.199707 57.070354 19502.673828 59.90871 3963.848389 62.314278 3577.724854 62.97068 4447.98291 67.054543 47311.683594 69.07016 78185.40625 70.087578 4388.487793 71.085464 7658.039551 79.054298 8641.117188 80.493233 4013.878174 80.891068 4984.728027 81.069969 75164.023438 83.085587 55932.199219 91.054062 4753.154297 93.069817 31329.929688 95.085411 78082.765625 97.101128 38408.429688 103.650848 4889.058594 107.085503 23353.318359 109.100983 37868.328125 111.080482 6308.083496 111.11676 20241.847656 117.057716 5326.567383 118.065155 70711.117188 121.101234 51540.398438 123.116936 8796.405273 130.065048 408208.09375 131.069 7104.060059 132.080673 252386.078125 132.888962 5072.549805 133.084152 6410.021973 135.116699 45583.253906 142.065628 22761.435547 142.893738 5135.530762 143.073242 19755.933594 144.044022 7553.443359 144.080658 174199.734375 145.083481 5617.718262 146.059982 1096888.625 147.063751 30471.730469 149.131912 10067.970703 159.09169 3003743.5 160.075699 31985.332031 160.095123 120258.367188 169.076141 33798.53125 170.060028 145657.875 172.270111 7915.046875 173.081985 5767.486328 187.086502 196382.53125 188.070511 7721941.0 189.073822 306011.1875 205.097137 2697241.0 206.100723 123318.554688 214.230881 5128.282715 225.759003 5969.084473 247.24115 8175.974609 248.291275 7481.35791 255.871658 5507.749023 265.252563 29626.359375 385.432007 6323.953613 405.324768 6288.122559 406.314331 7791.51123 423.336761 325945.59375 424.339905 32965.128906 441.346497 20983.542969 447.347992 11737.768555 451.331421 32689.082031 452.320221 5767.326172 469.346863 51402.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016341376 PEPMASS=469.342 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C18:1 (delta mass:264.2448) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C29H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h16-21,23,27,30H,2-15,22H2,1H3,(H,31,32)(H,33,34) INCHIAUX=HCLREWCAHVIEBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341376 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341376 SCANS=2971 56.104244 1170.378174 59.28009 1101.761475 70.06192 1403.580444 71.588837 1015.866638 71.724739 1111.129883 76.623299 1053.740112 90.976654 1814.76062 129.988129 4680.867676 130.064972 2032.611572 146.060471 8661.847656 154.280716 1116.63623 159.091812 23753.126953 160.093628 1720.615479 184.889191 1712.872437 188.070587 65998.140625 189.074173 4565.533691 205.097305 24943.964844 265.960571 1635.298584 276.004852 1224.898926 276.8284 1628.035645 374.129456 1526.276123 423.339111 2127.147705 END IONS BEGIN IONS TITLE=CCMSLIB00016341377 PEPMASS=469.343 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C18:1 (delta mass:264.2455) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C29H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h16-21,23,27,30H,2-15,22H2,1H3,(H,31,32)(H,33,34) INCHIAUX=HCLREWCAHVIEBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341377 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341377 SCANS=2972 53.460033 1386.236084 54.969456 1396.963135 55.054756 4173.438477 57.033867 4919.433594 57.070152 2418.391113 66.449303 1726.805054 67.054588 3676.939209 69.070221 8371.455078 71.085915 3706.007324 78.851921 1922.934937 80.818939 1436.020874 81.069984 7802.153809 83.085533 5646.876953 85.101562 2237.703613 95.085625 6686.750488 97.064667 1982.083862 97.101097 6083.644043 98.984077 34232.785156 107.085617 4207.512207 109.101166 4647.604492 121.10125 2748.040771 123.116585 1812.601685 130.065033 10296.017578 132.080811 6382.925781 133.100998 2485.390869 135.116821 4628.243164 144.080582 6725.92334 146.060059 30889.931641 149.134323 2216.791504 155.010345 69059.078125 159.091644 74308.8125 170.059525 4653.990234 173.021332 10731.629883 187.087219 3762.759277 188.070465 198800.875 191.812576 1692.123169 205.097168 56989.4375 220.240829 1971.587891 229.047226 8714.832031 337.270782 2753.538086 341.885498 1902.156372 364.891479 1873.178711 423.337982 11410.494141 445.729523 1979.272339 451.323578 6262.955566 469.326447 102504.695312 469.413086 4552.897461 470.332428 2515.89502 END IONS BEGIN IONS TITLE=CCMSLIB00016341378 PEPMASS=469.343 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C18:1 (delta mass:264.246) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C29H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h16-21,23,27,30H,2-15,22H2,1H3,(H,31,32)(H,33,34) INCHIAUX=HCLREWCAHVIEBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341378 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341378 SCANS=2973 52.845356 1051.055054 55.066422 1005.972412 102.64669 1256.051147 130.065491 2707.215332 146.060501 3094.766846 159.091858 18156.701172 165.247772 1205.82666 188.070999 41591.523438 205.097824 7870.38916 222.829788 1264.815674 230.935089 1432.575806 309.032684 1158.119141 END IONS BEGIN IONS TITLE=CCMSLIB00016341379 PEPMASS=469.379 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C20:1 (delta mass:292.2768) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C30H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h18-21,24-25,32-33H,2-17,22-23H2,1H3,(H,31,34) INCHIAUX=URCVNRQCSQXFQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341379 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341379 SCANS=2974 130.064713 263.0 132.042969 103.0 132.080994 222.0 159.09227 1058.0 160.075836 2189.0 161.077179 282.0 177.102615 807.0 178.105896 99.0 451.364624 132.0 452.368988 171.0 466.533264 757.0 467.535522 319.0 469.376587 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341380 PEPMASS=469.379 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C20:1 (delta mass:292.2769) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C30H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h18-21,24-25,32-33H,2-17,22-23H2,1H3,(H,31,34) INCHIAUX=URCVNRQCSQXFQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341380 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341380 SCANS=2975 83.086555 77.0 95.087456 147.0 97.10215 218.0 109.101166 127.0 115.053932 361.0 116.053688 136.0 117.056496 232.0 121.101784 87.0 123.11805 140.0 132.082138 848.0 133.060471 195.0 133.082825 142.0 134.06015 132.0 135.116028 112.0 142.063446 282.0 143.071762 263.0 146.061447 212.0 147.060699 79.0 148.074997 496.0 159.06839 493.0 160.075653 62795.0 160.119827 81.0 161.078934 7681.0 162.083725 464.0 174.055679 132.0 175.084381 97.0 177.101807 2085.0 178.100388 168.0 186.091171 86.0 188.068115 120.0 293.280731 89.0 310.310333 95.0 336.326813 607.0 337.326782 146.0 422.343506 83.0 434.343933 86.0 451.368225 168.0 452.353088 2614.0 453.354401 902.0 454.355377 136.0 466.534576 122.0 467.357941 94.0 469.379578 1378.0 470.381592 613.0 471.39151 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341381 PEPMASS=469.416 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C21:0 (delta mass:308.3087) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) INCHIAUX=XDCACMUWLVYIPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341381 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341381 SCANS=2976 132.081528 86.0 143.068512 187.0 144.080185 10579.0 145.082703 1027.0 146.085754 89.0 161.107529 257.0 326.340607 148.0 452.390778 519.0 453.392487 280.0 466.442108 153.0 466.528595 105.0 469.414886 124.0 470.416473 105.0 472.457001 76.0 474.437408 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341382 PEPMASS=470.326 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyrosine-C20:3 (delta mass:288.2451) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C29H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)30-27(29(33)34)24-25-20-22-26(31)23-21-25/h14-23,27,31H,2-13,24H2,1H3,(H,30,32)(H,33,34) INCHIAUX=FSEIESOGJLNOAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341382 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341382 SCANS=2977 50.733055 895.263367 55.330269 1083.273682 57.640053 1298.797363 63.936169 1104.688965 71.171738 1124.901245 74.584206 1338.79541 76.109505 1210.330322 86.023178 1075.051147 93.070229 1148.633911 107.08548 1126.463989 109.332031 1034.295288 118.72451 1256.76062 119.048897 1505.767456 133.507019 1303.953979 136.075775 19990.755859 160.472031 1300.575928 165.054718 13272.964844 182.081482 17087.425781 297.702942 1405.689941 344.287109 1361.788818 442.751892 1234.055664 464.142639 1409.848511 470.481476 1504.27832 END IONS BEGIN IONS TITLE=CCMSLIB00016341383 PEPMASS=471.36 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C18:0 (delta mass:266.2631) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C29H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h17-20,23,27,30H,2-16,21-22H2,1H3,(H,31,32)(H,33,34) INCHIAUX=QZMGCBALCCFOPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341383 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341383 SCANS=2978 70.06562 4065.958984 70.638443 2677.240967 71.085968 17468.861328 76.13662 1697.477417 79.054329 1904.074829 81.070129 13132.376953 83.085815 7149.972656 84.044754 1688.944946 84.081039 333709.6875 85.028664 95145.296875 85.08432 41073.808594 85.101387 9908.708984 86.032135 10368.525391 86.096733 4562.898926 93.069832 4485.790527 95.085693 17285.638672 95.726547 1850.960449 97.101433 5774.60498 105.070091 2530.421143 107.085464 3746.005127 109.101143 10734.746094 111.117088 2230.689453 115.05484 3132.145508 117.057571 3708.669189 117.070015 5709.492188 118.065254 36538.941406 119.08606 3158.802734 121.101479 4260.263672 123.041458 5666.335938 123.116859 6121.421875 130.065323 61970.859375 132.080948 70623.789062 136.075745 2074.020264 142.065414 12079.913086 143.073395 5375.169434 144.044785 2050.748047 144.080994 52496.175781 144.091827 3226.542236 144.101746 3034.132812 146.060257 326413.59375 147.11705 3278.077881 159.091965 383301.84375 160.075882 12907.193359 165.091141 9599.549805 169.076096 4957.48877 170.060272 36278.390625 176.091202 2019.335083 187.087082 18113.695312 188.070892 860549.625 188.405151 2048.172363 189.052979 10747.478516 193.807495 2133.467773 205.097534 317569.875 207.138779 3909.195557 209.079102 2309.686768 221.342773 2113.903564 324.288361 2463.663818 386.378021 2948.663574 407.34137 2669.150391 411.351196 3295.428955 412.351135 3264.593994 425.353149 43148.660156 430.407135 3042.778564 453.342957 8529.875 470.434845 60446.914062 471.345856 214561.5 471.436249 136472.859375 471.818909 2194.401367 END IONS BEGIN IONS TITLE=CCMSLIB00016341384 PEPMASS=471.395 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C20:0 (delta mass:294.2923) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) INCHIAUX=UDTZTAZZFLXENU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341384 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341384 SCANS=2979 52.408524 1749.354492 55.054874 3565.679932 57.070576 24669.378906 62.13028 1565.673584 67.054901 3538.086914 69.070389 3913.540771 71.086121 10453.743164 81.07029 7811.771484 82.186722 1681.194946 83.049538 27373.820312 84.044838 18706.402344 85.101494 7226.296387 89.824326 1702.953857 91.054504 2270.391113 95.085831 8814.979492 97.101662 2524.899658 107.049355 76314.960938 109.101616 2493.251465 115.054062 9359.785156 117.057343 8169.577637 118.065178 20497.740234 123.116791 2021.428589 130.06517 66391.351562 132.044403 29845.580078 132.080719 83620.976562 132.09021 3722.499756 134.060043 2522.837646 142.06485 25052.253906 147.080322 21237.875 148.075409 9597.835938 149.059372 8017.068848 159.091522 280078.84375 160.075485 430838.5 163.111557 113765.328125 177.102036 142903.828125 177.117752 3780.036865 261.989563 2062.695312 285.856445 1964.031738 295.299713 4205.476562 305.852234 1769.649658 309.133575 4286.865234 453.38327 69458.140625 471.238342 59472.636719 471.393707 117892.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016341385 PEPMASS=471.395 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C20:0 (delta mass:294.2928) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) INCHIAUX=UDTZTAZZFLXENU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341385 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341385 SCANS=2980 115.054665 153.0 132.079834 281.0 142.06514 103.0 143.066605 132.0 159.067383 170.0 160.075241 13101.0 161.078461 1507.0 162.080093 99.0 177.10376 409.0 312.327362 197.0 338.341309 101.0 454.372253 595.0 455.373199 311.0 471.393433 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341386 PEPMASS=471.395 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C20:0 (delta mass:294.2928) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) INCHIAUX=UDTZTAZZFLXENU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341386 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341386 SCANS=2981 71.08596 27394.525391 79.054413 7666.833496 81.070236 33272.449219 83.085609 19609.111328 84.080948 20104.736328 85.028831 4725.326172 85.084015 5978.81543 85.101273 16965.152344 89.038513 3869.385742 91.054237 7165.021973 93.069992 8642.294922 95.049355 3876.092773 95.08567 43020.144531 97.101166 13115.011719 105.070213 24212.966797 107.085815 4955.655762 109.101601 15919.219727 111.117088 6415.264648 113.000153 3215.68042 115.054329 101949.765625 117.057457 56851.652344 117.069611 7346.42627 119.08551 3635.049072 121.101448 8390.664062 123.081062 3472.288818 123.117195 6982.236816 130.065414 11994.957031 131.049515 6880.260742 131.072983 6996.71875 132.080948 240909.375 133.052902 6071.84082 133.065018 27829.541016 133.101044 5352.287109 134.060379 18773.824219 142.065308 40494.902344 143.073853 15742.80957 143.0849 4440.240723 146.06073 6668.133301 147.117935 6618.272461 148.07608 39624.714844 157.10141 4106.57959 159.067947 18390.777344 160.075943 8051823.0 161.079636 29648.335938 161.133423 5037.311523 162.092209 7523.733887 165.092224 6253.865234 170.060059 5172.964355 173.133774 4323.754395 174.091721 9016.520508 175.087814 6307.426758 177.102478 661837.0 186.056122 6080.581055 188.070694 50829.082031 198.091293 7445.031738 202.0867 5908.432617 216.103516 4043.977539 227.180283 4648.314453 266.127808 3653.143311 312.326233 41063.578125 337.256104 4553.458496 338.341705 37376.597656 423.474457 4156.338867 430.405334 4500.168945 436.358856 6440.010742 442.369873 6292.372559 453.383453 17237.666016 454.368622 324184.28125 470.453186 7296.618164 471.396149 391411.96875 472.3349 4831.827637 472.399414 8202.737305 END IONS BEGIN IONS TITLE=CCMSLIB00016341387 PEPMASS=474.431 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C23:0 (delta mass:336.3397) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C31H55NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(34)32-28-27-29-23-25-30(33)26-24-29/h23-26,33H,2-22,27-28H2,1H3,(H,32,34) INCHIAUX=HMUGOCRMQSKXIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341387 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341387 SCANS=2982 50.177803 3499.045166 53.16254 3850.343018 57.070827 9777.754883 71.086342 6363.960449 84.016777 3756.359863 84.354439 3670.680664 85.101875 7483.935059 93.070503 6149.363281 94.046822 4001.487549 121.065216 382814.28125 121.74865 4933.360352 138.091492 87027.546875 357.015747 3907.501953 379.346313 5329.342285 379.38736 8894.144531 379.433228 4796.004395 474.431213 167497.09375 474.499298 5670.527832 END IONS BEGIN IONS TITLE=CCMSLIB00016341388 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C22:4 (delta mass:314.2591) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C31H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-30(33)32-29(31(34)35)27-28-24-21-20-22-25-28/h14-26,29H,2-13,27H2,1H3,(H,32,33)(H,34,35) INCHIAUX=JOCLTWSIMHZRBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341388 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341388 SCANS=2983 74.253868 0.0 74.254471 0.0 74.255081 0.0 81.066429 0.0 81.067123 0.0 81.06781 0.0 81.071274 4749.083496 81.073982 0.0 81.074677 0.0 81.075371 0.0 91.920105 0.0 91.920937 0.0 91.921776 0.0 91.922607 0.0 91.923447 0.0 91.924286 0.0 91.925117 0.0 91.925957 0.0 91.926788 0.0 91.927628 0.0 91.928444 0.0 91.929283 0.0 91.930115 0.0 91.930954 0.0 95.080574 0.0 95.081451 0.0 95.082336 0.0 95.086731 6012.956543 95.091072 0.0 95.091949 0.0 95.092834 0.0 105.06395 0.0 105.064964 0.0 105.065987 0.0 105.071098 6097.686523 105.076187 0.0 105.077209 0.0 105.078232 0.0 108.430954 0.0 108.432022 0.0 108.433098 0.0 108.437378 3069.489746 108.441658 0.0 108.442734 0.0 108.443802 0.0 109.094788 0.0 109.095863 0.0 109.096947 0.0 109.102348 5914.322754 109.107697 0.0 109.10878 0.0 109.109863 0.0 119.078743 0.0 119.079979 0.0 119.081207 0.0 119.086143 9364.444336 119.093529 0.0 119.094765 0.0 119.096001 0.0 120.065956 0.0 120.0672 0.0 120.068451 0.0 120.073441 10442.972656 120.081055 248676.109375 120.092163 0.0 120.093407 0.0 120.094658 0.0 120.095901 0.0 121.093292 0.0 121.094559 0.0 121.095825 0.0 121.102142 12789.535156 121.109657 0.0 121.110924 0.0 121.112183 0.0 133.091904 0.0 133.093353 0.0 133.094818 0.0 133.102097 6898.092285 133.10936 0.0 133.110825 0.0 133.112274 0.0 135.108337 0.0 135.109833 0.0 135.111328 0.0 135.118774 6759.001953 135.126221 0.0 135.127716 0.0 135.129196 0.0 147.108505 0.0 147.110199 0.0 147.111893 0.0 147.118652 3976.849365 147.125427 0.0 147.127121 0.0 147.128815 0.0 148.011322 0.0 148.013031 0.0 148.01474 0.0 148.021561 3262.731934 148.028458 0.0 148.030167 0.0 148.031876 0.0 149.050186 0.0 149.05191 0.0 149.053635 0.0 149.060547 3635.704102 149.06752 0.0 149.069244 0.0 149.070969 0.0 166.053574 0.0 166.055603 0.0 166.057632 0.0 166.059662 0.0 166.061691 0.0 166.063721 0.0 166.06575 0.0 166.06778 0.0 166.073883 19007.953125 166.086258 337179.5 166.1064 0.0 166.108429 0.0 166.110458 0.0 177.153412 0.0 177.155655 0.0 177.157898 0.0 177.16684 4339.82666 177.175827 0.0 177.17807 0.0 177.180313 0.0 189.150162 0.0 189.152634 0.0 189.15509 0.0 189.164963 3304.547607 189.174942 0.0 189.177414 0.0 189.179871 0.0 203.128433 0.0 203.13118 0.0 203.133926 0.0 203.144913 3967.564453 203.158646 0.0 203.161392 0.0 203.164139 0.0 203.166885 0.0 203.169632 0.0 203.183365 6345.81543 203.197128 0.0 203.199875 0.0 203.202621 0.0 217.177185 0.0 217.180222 0.0 217.183258 0.0 217.198441 14627.492188 217.213638 0.0 217.216675 0.0 217.219711 0.0 231.190598 0.0 231.193939 0.0 231.197266 0.0 231.213943 14148.632812 231.230774 0.0 231.234116 0.0 231.237457 0.0 297.226471 0.0 297.231354 0.0 297.236206 0.0 297.241058 0.0 297.260498 19259.070312 297.289673 0.0 297.294525 0.0 297.299377 0.0 308.302551 0.0 308.307678 0.0 308.312836 0.0 308.333374 4175.373535 308.348022 0.0 308.353149 0.0 308.358276 0.0 315.230408 0.0 315.235718 0.0 315.241028 0.0 315.267578 40319.398438 315.300171 0.0 315.305481 0.0 315.310791 0.0 315.316101 0.0 339.254852 0.0 339.260773 0.0 339.266693 0.0 339.290405 3342.367676 339.314392 0.0 339.320312 0.0 339.326263 0.0 434.181976 0.0 434.190552 0.0 434.199127 0.0 434.242065 4067.171875 434.276398 0.0 434.284973 0.0 434.293549 0.0 434.302155 0.0 434.31073 0.0 434.345062 14087.667969 434.388 0.0 434.396606 0.0 434.405182 0.0 463.314453 0.0 463.323914 0.0 463.333374 0.0 463.371216 3603.709229 463.40918 0.0 463.41864 0.0 463.428101 0.0 480.183319 0.0 480.193298 0.0 480.203278 0.0 480.243195 4867.116211 480.264496 0.0 480.274506 0.0 480.284485 0.0 480.294464 0.0 480.344391 110117.867188 480.422821 0.0 480.4328 0.0 480.44281 0.0 480.472778 0.0 480.482758 0.0 480.492737 0.0 480.502747 0.0 480.552704 24124.457031 480.612885 0.0 480.622894 0.0 480.632874 0.0 480.642883 0.0 505.656921 0.0 505.667694 0.0 505.678497 0.0 505.721649 3308.919434 505.764801 0.0 505.775574 0.0 505.786377 0.0 515.150269 0.0 515.161377 0.0 515.172485 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341389 PEPMASS=482.457 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C24:0 (delta mass:350.355) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C30H59NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(32)31-28(30(33)34)26-27(2)3/h27-28H,4-26H2,1-3H3,(H,31,32)(H,33,34) INCHIAUX=XPKTWTPADFYJKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341389 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341389 SCANS=2984 81.06987 2043.979614 82.591644 1584.682983 83.085472 1968.236694 86.096535 527990.875 91.57753 2109.901855 91.695633 2192.760742 95.085258 3574.428467 102.193855 1692.813599 109.101028 2464.768799 111.117157 2753.57373 125.181961 1738.476318 132.101929 312570.15625 163.407608 1995.08667 235.755966 1913.18042 240.967377 1731.81604 262.067688 1761.481689 436.452484 8017.013672 482.367432 2642.288086 END IONS BEGIN IONS TITLE=CCMSLIB00016341390 PEPMASS=483.431 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C22:0 (delta mass:322.3237) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) INCHIAUX=HAWFHRQOMIMGFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341390 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341390 SCANS=2985 54.063053 1255.953247 55.054649 3695.328369 57.068073 1477.959229 57.070332 25132.03125 66.102371 1508.2052 67.054321 8129.937012 69.070061 7439.420898 69.523476 1485.805176 71.085854 14791.62207 77.472038 1964.226929 81.069916 13305.462891 83.085342 9777.560547 85.101158 13276.166016 89.059402 2590.175293 89.561699 1534.52063 93.06987 1872.228882 95.04921 17621.810547 95.085541 16063.84375 97.100945 11933.285156 106.540413 1637.512695 107.085831 2837.310547 109.100975 11117.949219 111.116638 2954.157959 115.053696 2397.85376 117.06958 10680.054688 118.065269 3992.053711 119.085266 2226.964111 121.100403 1542.884399 123.116615 3246.925049 127.085907 2099.975098 129.321609 1730.428345 130.065613 1585.426025 132.081116 20443.898438 133.101212 2098.850098 143.072998 41850.066406 144.080765 3639723.5 145.084198 103204.140625 159.091934 6606.6875 161.107346 406022.65625 162.110214 6722.041504 165.090454 2622.420166 172.075745 14182.101562 217.122604 2776.426025 340.357025 39992.796875 366.374054 11364.040039 439.409363 2931.235596 447.349182 3363.871338 466.4039 119418.226562 467.409088 10340.450195 482.40625 2991.44165 483.433105 146262.296875 484.43634 17431.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016341391 PEPMASS=484.212 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutathione-C12:3 (delta mass:176.1212) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCC=CC=CC=CC(=O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C22H33N3O7S/c1-2-3-4-5-6-7-8-9-10-11-18(26)24-16(22(31)32)12-13-19(27)25-17(15-33)21(30)23-14-20(28)29/h6-11,16-17,33H,2-5,12-15H2,1H3,(H,23,30)(H,24,26)(H,25,27)(H,28,29)(H,31,32) INCHIAUX=RQPZDKXHTQOJDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341391 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341391 SCANS=2986 50.236206 1360.883179 53.00309 1714.467407 53.039307 8476.108398 55.018524 18094.496094 55.054951 24344.292969 56.050236 18681.851562 57.034164 17420.384766 57.070721 2580.169189 58.0658 3816.1521 58.995651 32407.910156 59.0499 3764.251465 60.045105 7628.792969 60.081493 18908.648438 61.01141 2757.325195 62.060654 3422.423584 65.039207 6936.277344 67.05481 94668.890625 68.049995 9318.082031 69.034027 9420.706055 69.070427 27180.525391 69.517876 19428.451172 69.522011 6704.697754 70.029251 3540.216064 70.065681 80375.210938 71.013313 2693.45166 71.049728 19670.539062 71.069023 2001.954834 71.086037 8043.841309 72.045059 3328.906982 72.081314 34840.992188 74.006622 1968.59436 74.060684 7824.401855 76.022049 230064.359375 76.039856 10488.661133 77.039116 1907.754395 78.017921 4036.91748 79.054733 80603.679688 80.049957 11402.571289 80.057945 3155.612061 81.033936 64741.65625 81.044624 1942.276489 81.070312 45648.28125 82.02906 2123.874023 82.065544 8063.306152 83.049675 20244.90625 83.060745 10354.421875 83.086052 7504.491211 84.044792 91260.34375 84.081215 49404.488281 85.02887 12935.526367 85.048256 2683.845215 85.06517 7444.098145 86.006371 2183.797607 86.060524 3899.180908 86.091583 3868.350098 86.096825 92835.015625 86.99054 7143.916992 87.044579 6509.720703 87.100273 6692.209473 88.022163 2770.370605 88.039711 10221.860352 90.055435 2912.987549 91.054543 65941.359375 92.057899 3325.388916 93.070206 50575.214844 94.065559 9176.973633 95.049454 39744.9375 95.060623 9379.832031 95.085808 30043.837891 96.044708 7953.382812 96.080986 2896.25293 97.028725 3896.032227 97.065086 14501.829102 98.060265 8343.699219 98.096748 2251.794922 98.984558 2603.816162 99.044273 3479.227783 99.055542 3500.206543 99.080681 2973.752441 100.039551 2290.05249 100.076157 2792.475586 101.059914 3192.165039 102.055237 13016.633789 103.054489 10555.100586 104.052963 8222.448242 104.107178 51211.0 105.070152 43644.976562 106.065826 2444.355957 106.07338 2386.421631 107.049324 59108.625 107.085785 25269.482422 108.044846 2148.691895 108.052231 1931.000488 108.081123 2795.104492 109.02861 4157.96582 109.064865 22445.466797 109.10128 24399.46875 110.06012 6817.015137 110.071556 39898.257812 110.097176 2568.112061 111.044228 11090.536133 111.055534 3367.218018 111.080757 9866.788086 112.021782 2721.362793 112.075714 6556.674805 112.087181 1876.968384 113.059479 4171.272461 114.037514 2312.009766 114.05513 7635.969727 114.066391 2600.668213 114.092018 1621.383667 115.039268 6952.65625 115.054398 9877.384766 115.086571 2590.183594 116.016541 47182.363281 116.070847 20101.835938 117.01947 1713.340088 117.069916 72255.90625 118.050026 7232.229004 118.06514 2483.960938 118.073296 7982.059082 118.086311 3469.911133 119.049332 8358.266602 119.085503 24142.103516 120.080803 27534.568359 120.088654 2295.05249 121.064941 14918.643555 121.072548 1892.731934 121.083633 2135.948975 121.101143 12696.568359 122.05983 7335.580078 122.068565 2395.548828 122.095993 2153.780029 123.026344 1911.443481 123.044189 6491.430664 123.055908 2207.67334 123.080452 14805.702148 124.075317 2355.92041 125.000008 12875.394531 125.059738 6723.773438 126.023209 9017.943359 126.05497 2892.771729 126.09153 2194.97583 126.899254 1728.448486 127.032494 21223.460938 127.384872 1658.281128 128.034363 3019.254883 129.054947 3453.253418 129.070389 16568.257812 129.102127 13111.856445 130.049805 59273.972656 130.06488 4109.185059 130.086075 3992.69458 131.048859 2930.612061 131.085373 27444.453125 132.080643 4067.129395 132.101913 11236.790039 133.031708 3724.493408 133.065186 12904.417969 133.101242 18081.880859 134.060135 2504.411865 135.0439 11287.106445 135.080078 14956.683594 135.116684 2083.405762 136.075058 7241.59375 137.0457 30050.138672 137.059509 7914.892578 137.096161 3659.689209 138.054993 2586.123291 138.091202 2857.530762 139.111206 3454.683105 140.069992 6728.056152 140.107285 2622.345215 141.06955 8803.289062 142.032227 24629.25 142.049606 2308.822021 143.085114 9048.413086 144.011124 26481.410156 144.080826 3422.969727 145.015213 1836.640869 145.061127 13117.129883 145.100967 9358.599609 146.026642 2363.091309 146.060837 2863.287109 146.081207 1897.250854 147.043854 3002.355469 147.079605 9402.601562 147.11499 7792.185547 148.075317 3578.517822 149.059845 3608.734375 149.095734 9292.456055 149.132141 7160.509277 150.058029 10751.104492 151.07489 6478.194336 151.111526 11447.12207 152.070419 4033.60791 153.039581 2653.218506 153.053757 2407.609375 154.049637 3001.707031 155.069794 2157.546143 155.08374 2904.171387 156.065079 1941.038696 156.077103 10692.289062 157.064728 3760.796631 157.100708 10288.079102 158.026932 1723.108276 158.059937 2712.733887 158.081436 1677.792725 158.095123 2211.202393 159.080154 9331.34375 159.116714 19562.220703 160.074753 2293.73291 161.05896 2235.822021 161.095612 8579.535156 161.604492 1595.09082 162.021713 94381.8125 163.025436 1914.70874 163.073944 2204.524902 163.111404 2270.189697 165.055222 1670.89502 165.069977 2490.260986 165.090561 2054.466309 165.12767 3668.173584 166.086823 3364.561279 167.069611 2153.357178 167.083191 3225.605225 168.065186 3447.650879 169.100372 3565.667969 170.026855 7722.632812 171.079071 2634.81958 171.116013 2852.113037 173.06015 1788.953979 173.095428 3302.418701 174.090607 2071.489014 175.074326 3452.207275 175.112076 3739.727539 177.032303 9429.65625 177.090088 3703.134277 177.12735 14801.357422 179.048264 191767.796875 179.106125 3891.494629 180.050156 8434.228516 180.065262 2385.459229 181.042221 1895.656128 181.084366 2558.484375 181.099899 2921.37207 184.07338 62048.675781 184.088654 2665.468506 185.075378 2236.888428 185.097534 13756.461914 185.133194 1897.35791 186.106781 2057.008545 187.053421 2475.797852 187.073792 1973.5979 187.110641 3613.452148 187.149429 1855.667114 191.106079 2432.634521 193.084793 3166.852295 194.080841 2624.003662 203.106888 1754.487793 204.139618 2147.240723 209.13298 2245.965332 211.109818 1889.993896 214.107391 1756.286865 215.04808 6925.468262 217.122177 1697.189087 230.119324 1990.328247 231.042206 3341.327148 231.814087 1778.623047 233.03714 3048.175293 233.058594 51132.976562 234.061493 9231.038086 244.115707 1763.56897 245.057892 12010.436523 252.102631 2816.408691 252.141312 1960.092529 290.081116 5743.315918 291.064301 10706.486328 308.090271 115242.054688 309.09256 11963.28125 310.091583 2593.595215 337.157776 3505.457031 339.138489 1889.112671 357.148315 2919.849854 381.182983 2459.895752 438.278564 2443.786621 455.782471 1694.179932 464.260284 2326.562012 466.209991 3030.14209 467.241058 2407.662354 482.280487 7385.749512 483.260132 23262.039062 484.238373 15480.794922 484.299103 17775.755859 485.204224 2477.164795 485.261505 2176.831787 END IONS BEGIN IONS TITLE=CCMSLIB00016341392 PEPMASS=485.411 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C21:0 (delta mass:308.3085) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) INCHIAUX=VWFBMXJXOGZRPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341392 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341392 SCANS=2987 95.088287 118.0 97.100006 110.0 105.06942 185.0 109.100014 137.0 115.053444 356.0 116.05233 101.0 117.055893 315.0 130.064331 87.0 131.073059 84.0 132.080627 972.0 133.064911 302.0 134.059113 105.0 142.065323 371.0 143.072235 209.0 148.075897 896.0 159.06781 844.0 160.075241 87159.0 161.078735 10264.0 162.080429 470.0 175.086044 164.0 177.101929 3506.0 178.102997 553.0 184.072678 108.0 186.060272 96.0 188.06926 202.0 202.088425 87.0 216.105835 127.0 326.340607 866.0 327.345551 194.0 352.35614 592.0 353.359772 171.0 440.391144 76.0 450.37262 135.0 456.388489 176.0 467.399689 157.0 468.384338 4785.0 469.388306 1202.0 470.386139 285.0 482.553192 100.0 485.410431 1788.0 486.36554 104.0 486.412231 563.0 487.410278 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341393 PEPMASS=486.431 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C24:1 (delta mass:348.3397) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C32H55NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h22-27,34H,2-21,28-29H2,1H3,(H,33,35) INCHIAUX=DHWUGZXDCMBIKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341393 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341393 SCANS=2988 69.07135 282.0 71.086479 124.0 77.039276 172.0 81.07093 459.0 83.085609 593.0 85.102844 127.0 91.054642 959.0 93.07019 1401.0 94.074211 76.0 95.049507 445.0 95.085419 841.0 97.063873 201.0 97.100777 1065.0 98.103775 117.0 102.047371 142.0 103.054253 1903.0 104.058174 239.0 105.045944 793.0 106.047043 99.0 107.084572 233.0 109.101723 669.0 111.080048 167.0 111.116875 439.0 112.118652 74.0 121.064651 93050.0 121.099449 362.0 121.132057 139.0 122.067917 8834.0 123.070969 749.0 123.114624 468.0 125.096825 86.0 135.116302 372.0 136.076218 384.0 137.09259 109.0 137.133148 163.0 138.091171 22434.0 139.094421 2212.0 140.097107 171.0 142.127655 105.0 147.085678 84.0 149.097168 121.0 149.13147 263.0 151.148529 101.0 164.071274 167.0 165.090469 459.0 177.090103 79.0 177.165497 106.0 179.182846 91.0 187.111008 87.0 191.104263 96.0 203.106155 241.0 205.123901 117.0 205.188721 90.0 220.134659 223.0 231.135117 220.0 234.146515 138.0 262.178375 108.0 276.194794 75.0 318.24057 90.0 331.337646 490.0 332.259491 139.0 332.337341 141.0 346.276031 111.0 349.34549 585.0 350.347351 306.0 360.287628 172.0 366.371246 239.0 367.373505 125.0 374.298401 89.0 388.322327 212.0 392.390106 760.0 393.392151 159.0 416.348633 112.0 427.358917 166.0 428.364838 136.0 486.28363 116.0 486.431122 27556.0 486.534149 85.0 487.434052 11093.0 488.438171 1917.0 489.441864 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341394 PEPMASS=488.447 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C24:0 (delta mass:350.3552) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) INCHIAUX=XCBHQBOPFMVQJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341394 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341394 SCANS=2989 50.871212 6413.529785 53.150295 6737.994141 53.204437 9000.317383 53.962265 8465.068359 56.732674 6601.438477 57.070892 131867.171875 57.451645 7229.705078 63.798306 7819.135254 67.055069 32713.660156 69.070908 9368.616211 71.086449 93379.148438 77.039162 8311.639648 80.756676 8363.414062 81.070892 9395.964844 83.086395 12160.669922 85.101921 45523.503906 91.054703 19863.744141 93.070549 92406.1875 95.049721 13872.229492 95.086281 36343.886719 97.101608 17192.783203 103.054665 49044.867188 103.137306 9454.555664 109.102249 11451.900391 121.007393 8943.912109 121.065193 3117741.75 138.091553 729164.75 189.858688 8373.734375 299.437225 8974.994141 353.704956 8121.494141 359.504944 10062.713867 379.349701 15628.586914 379.395599 13355.154297 415.466705 8943.745117 488.446686 1939530.75 END IONS BEGIN IONS TITLE=CCMSLIB00016341395 PEPMASS=488.447 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C24:0 (delta mass:350.3552) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) INCHIAUX=XCBHQBOPFMVQJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341395 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341395 SCANS=2990 67.053802 83.0 83.082787 77.0 85.099365 101.0 86.09462 127.0 91.055328 149.0 93.068222 383.0 95.046089 146.0 95.084534 292.0 97.06279 363.0 97.100006 96.0 99.042709 261.0 103.051697 181.0 105.068039 110.0 106.06366 156.0 109.0634 224.0 109.09819 175.0 111.041321 99.0 111.08033 167.0 113.058624 234.0 115.073547 306.0 119.084503 91.0 120.079559 276.0 121.063263 13261.0 122.06678 1141.0 123.039711 538.0 123.078636 617.0 123.117348 88.0 124.089249 105.0 125.059265 139.0 127.07547 77.0 127.145195 95.0 135.043213 130.0 135.079514 86.0 135.116684 78.0 137.055435 387.0 137.095551 298.0 138.063034 149.0 138.089905 3049.0 138.939072 77.0 139.073975 344.0 139.09494 446.0 140.076385 118.0 141.089737 178.0 149.053375 143.0 149.092468 154.0 149.128784 80.0 151.074783 95.0 153.089127 132.0 155.065277 110.0 159.075424 78.0 163.072067 82.0 164.073853 88.0 165.050018 187.0 165.088348 189.0 169.083939 271.0 171.057571 128.0 173.133011 119.0 175.111694 102.0 177.087311 79.0 179.066299 116.0 179.103317 291.0 181.08197 221.0 183.061218 228.0 193.083633 232.0 195.062927 110.0 195.098526 184.0 197.077179 483.0 197.11705 95.0 207.134995 126.0 208.104141 115.0 209.077682 850.0 210.085205 159.0 211.094971 108.0 212.09346 76.0 213.10965 77.0 221.108597 102.0 223.093491 157.0 223.129257 107.0 225.110184 118.0 227.085785 114.0 235.129501 267.0 236.133942 81.0 237.108627 276.0 239.091766 112.0 249.110138 217.0 251.091019 93.0 251.124619 89.0 263.160248 105.0 265.103027 193.0 267.117676 226.0 268.125977 86.0 271.114258 209.0 276.161469 122.0 277.135529 81.0 281.132751 163.0 283.112976 271.0 293.175842 77.0 295.149689 101.0 297.138641 202.0 305.132141 77.0 325.12616 95.0 357.149475 210.0 368.391846 198.0 369.186249 77.0 379.172394 109.0 394.402161 94.0 395.413849 100.0 431.269379 119.0 431.352203 201.0 433.260925 81.0 487.309174 477.0 487.370483 582.0 487.407959 443.0 488.322052 186.0 488.364899 201.0 488.445465 2546.0 488.518311 85.0 489.215485 106.0 489.318176 454.0 489.345886 427.0 489.387878 298.0 489.448334 848.0 490.289734 97.0 490.319641 193.0 490.396271 117.0 490.44809 159.0 491.261047 77.0 491.317169 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341396 PEPMASS=490.425 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate 3-methoxytyramine-C22:0 (delta mass:322.323) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C31H55NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(34)32-26-25-28-23-24-29(33)30(27-28)35-2/h23-24,27,33H,3-22,25-26H2,1-2H3,(H,32,34) INCHIAUX=OPRFGFSYQFMMDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341396 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341396 SCANS=2991 55.054878 1392.203735 56.903248 1315.245972 57.070736 15904.422852 64.18898 1358.474854 65.69516 1766.477417 67.055031 1940.560791 69.07048 2012.422729 70.221214 1667.400146 71.086174 9780.878906 71.460472 1636.885742 80.420807 1717.29248 81.070549 6453.108887 82.54158 1904.698242 83.08606 1698.400635 85.101517 6896.910645 88.268402 1761.831421 88.803688 1904.028198 91.054619 22967.724609 95.049438 8445.345703 95.085732 8515.515625 100.271111 1754.87854 119.049171 33378.367188 136.05162 2001.815552 137.059647 13619.455078 151.07515 645693.3125 168.101685 115731.34375 181.723709 2082.099854 192.531403 1744.673218 208.74649 1739.569946 250.954941 2000.278687 319.680542 1699.025391 349.257599 2383.694824 381.322571 3242.385254 381.368042 6524.123535 381.422821 1975.503906 408.489655 2005.92395 490.4245 148535.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016341397 PEPMASS=491.325 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C20:4 (delta mass:286.2282) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(34)33-29(31(35)36)24-26-25-32-28-22-20-19-21-27(26)28/h12-23,25,29,32H,2-11,24H2,1H3,(H,33,34)(H,35,36) INCHIAUX=LCAXKWUITIFECJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341397 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341397 SCANS=2992 55.018539 1053.339478 55.054848 6684.103516 57.034065 38364.523438 57.07045 33656.53125 58.037418 2864.262939 58.073902 1252.058594 59.049717 7075.977051 59.060978 1532.439087 60.044949 1138.952148 67.024719 1137.333374 67.054657 15575.117188 69.033783 1098.678467 69.070244 13524.410156 71.0494 2384.227539 71.085968 13147.960938 72.089691 1774.783691 73.028831 2775.813232 75.044388 47933.320312 76.047684 6114.496582 78.726997 1219.111328 79.054657 8894.183594 81.070145 22896.636719 82.073631 2790.889404 82.665016 1038.401245 83.049347 5039.687012 83.085793 14904.301758 84.089539 1338.212036 85.065285 4673.873535 85.101326 12331.168945 86.104568 1232.532349 87.044266 14130.351562 89.023468 3041.258789 89.059929 18310.900391 91.054367 8019.994141 93.054756 1807.081909 93.070061 12479.924805 95.049232 2638.809814 95.085632 31045.083984 96.088989 2598.091309 97.065041 5441.229004 97.101288 10824.169922 98.10463 2532.524902 101.059883 8359.650391 101.071014 2945.787109 105.069778 9671.575195 107.0858 8557.342773 109.065163 1573.608521 109.101532 17277.84375 110.104256 4237.663086 111.080528 1235.463013 111.116928 5176.545898 113.02346 43047.378906 113.059532 1743.645996 114.027412 1259.428589 115.075684 2302.590576 117.069534 2582.219482 117.090652 1190.633667 118.065002 1193.038696 119.070663 2426.446777 119.085732 15733.555664 121.101135 12956.584961 123.080437 1561.50769 123.116882 6561.537109 124.081612 1639.01709 124.120613 2321.789795 125.060028 2754.540283 127.075905 1471.002563 129.05455 13552.212891 129.069885 2500.001465 130.065247 10857.183594 131.07048 28204.525391 131.085678 8334.211914 132.072678 8403.701172 132.081772 2124.214844 133.085968 9993.09375 133.101166 12647.587891 135.080307 2761.782227 135.116669 8054.941406 137.09639 1636.785156 137.132889 1878.771362 143.070862 5866.305664 143.086227 1212.89502 144.081207 8939.243164 145.101318 5105.648438 146.06012 32082.335938 147.063751 1661.951904 147.11702 9302.517578 149.080917 10211.25 149.132568 3041.228027 150.084412 2669.742432 150.135468 1318.94519 151.148376 1679.522461 157.101318 2148.563965 159.091858 48958.546875 159.117599 2118.105469 160.095169 2896.295654 161.097076 1686.588501 161.132446 5842.796875 163.111755 1871.797363 163.148727 2097.495361 166.997818 16495.980469 169.08609 20242.597656 170.059967 3051.716553 170.089005 1761.912476 171.020737 1548.136108 171.117081 5013.32666 173.132492 2223.00293 174.529114 1118.483765 175.148575 5255.176758 177.111786 1435.178833 177.163864 1892.233032 185.007187 2288.563477 185.132034 4623.700195 187.097092 1258.994141 187.148193 2032.598022 188.07074 181707.875 189.074249 21163.763672 189.164078 6336.984375 191.179306 1487.098999 193.122604 1450.132202 194.078796 1156.238647 199.148453 2939.028809 203.144363 1328.112793 203.179718 12030.942383 205.097046 32015.431641 206.100693 2073.875488 211.095047 10164.822266 218.249954 1249.577148 219.210754 1283.939697 221.138062 1701.282227 245.226151 1787.046997 259.082794 1197.848755 259.206635 1320.137695 264.267731 2120.354004 269.226959 4809.131348 287.237305 11557.723633 289.901581 1416.330322 297.130737 9544.019531 298.136688 2122.795654 315.143066 20614.826172 316.146484 2656.06543 317.687897 1364.937378 319.225494 1571.999756 341.306091 7744.651855 342.30896 21990.951172 343.312256 2767.487549 363.165649 1407.044189 371.208191 10060.824219 372.210114 2458.44458 445.323914 2175.36084 447.348633 8158.401367 449.246155 1373.610229 451.266724 45234.980469 472.370605 2383.230469 473.366913 2965.724365 490.370636 14328.219727 491.332764 28407.134766 492.332489 7391.08252 END IONS BEGIN IONS TITLE=CCMSLIB00016341398 PEPMASS=491.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Spermine-C20:3 (delta mass:288.2462) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCC=CC=CC=CC(=O)NCCCNCCCCNCCCN INCHI=InChI=1S/C30H58N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(35)34-29-22-28-33-26-20-19-25-32-27-21-24-31/h14-18,23,32-33H,2-13,19-22,24-29,31H2,1H3,(H,34,35) INCHIAUX=XKSAQSAEZMXAHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341398 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341398 SCANS=2993 55.054913 9392.178711 56.050102 1819.909668 57.03413 2838.156494 57.070621 5646.807617 58.065777 19369.802734 62.358105 1416.088013 63.90979 1703.12146 67.054863 19878.902344 69.034004 7332.562988 69.070503 11845.980469 70.065712 7923.933594 71.024605 2385.481445 71.028046 2007.45105 72.045013 2687.506348 72.081291 16352.982422 79.054688 10824.270508 81.070419 23602.070312 83.085854 6781.950195 84.081192 79866.085938 85.08461 2838.168213 86.096893 3007.897705 91.054611 10602.768555 93.070229 14923.100586 95.085762 18071.296875 97.101746 2621.38916 98.984383 3188.939941 104.1073 6178.550293 105.070419 3654.95874 106.07373 2079.330811 107.085876 6789.714355 109.101303 9581.204102 111.117386 1668.823486 112.07618 2093.968506 112.112251 162544.484375 112.999878 24050.648438 113.115623 14155.907227 119.0858 2538.758789 121.101448 7869.174805 129.138641 122399.929688 130.141891 11142.375977 133.101654 1488.051392 135.116379 1686.241333 135.719864 1426.866821 151.618134 1535.541016 155.0103 1737.48584 159.116913 1625.26355 169.025909 11763.896484 170.913162 1568.127319 184.073212 5956.464844 236.149918 1571.510986 236.201294 1809.451416 264.502747 1529.322388 268.890656 1655.245361 277.341614 1380.87915 338.277832 1775.599609 338.338348 1719.353882 344.292847 1803.897339 345.296539 6174.819824 346.309601 67753.8125 347.312805 17317.367188 348.324493 8582.461914 415.367432 7767.327148 416.369202 2201.405273 417.383636 41875.574219 418.387695 8701.958008 419.398773 2441.913818 489.452118 11371.630859 490.454376 16273.482422 491.354797 3399.28418 491.467468 90148.375 492.349762 2802.094727 492.470703 34537.046875 493.481171 11087.264648 END IONS BEGIN IONS TITLE=CCMSLIB00016341399 PEPMASS=497.411 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C22:1 (delta mass:320.3086) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C32H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h20-23,26-27,34-35H,2-19,24-25H2,1H3,(H,33,36) INCHIAUX=XUBRWQYQNBXRSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341399 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341399 SCANS=2994 69.07196 130.0 81.069801 127.0 83.085648 218.0 95.086967 483.0 97.100327 437.0 103.054604 111.0 105.070686 320.0 107.048637 122.0 107.084091 124.0 109.101265 257.0 111.117249 111.0 115.054169 1253.0 117.057823 706.0 118.066055 88.0 121.100899 142.0 123.116478 281.0 130.063248 189.0 131.049255 138.0 131.070969 94.0 132.080109 2497.0 133.063446 407.0 133.082932 365.0 134.057632 457.0 135.118469 210.0 137.131607 104.0 141.124802 101.0 142.065109 892.0 143.072723 746.0 146.059967 1170.0 147.0634 126.0 148.075272 1351.0 149.076813 177.0 149.129288 137.0 159.067688 1573.0 159.936432 92.0 159.981247 211.0 160.075394 196529.0 160.126541 185.0 160.228226 128.0 160.332169 77.0 161.021011 145.0 161.07843 22100.0 162.081512 1402.0 162.228348 77.0 162.471786 85.0 163.087296 74.0 163.148102 107.0 172.075104 84.0 174.054367 234.0 174.088852 181.0 175.086533 275.0 177.102142 7053.0 178.106567 1131.0 184.071472 171.0 186.052612 119.0 186.092834 136.0 188.069382 582.0 189.074295 89.0 198.093582 80.0 200.071945 95.0 303.310913 124.0 319.2966 108.0 321.316956 362.0 322.31604 79.0 333.319092 102.0 338.343079 283.0 340.227661 179.0 364.358704 1290.0 365.357574 261.0 366.366516 83.0 368.256104 91.0 452.389191 147.0 462.38092 192.0 463.375916 78.0 468.383789 197.0 469.396454 79.0 479.394379 210.0 480.383972 7747.0 481.390198 2739.0 482.392853 490.0 494.567535 1981.0 495.569672 1066.0 496.570679 265.0 497.409973 4946.0 498.413239 2093.0 499.4151 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341400 PEPMASS=497.447 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C23:0 (delta mass:336.3401) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C33H56N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-33(36)34-28-27-30-29-35-32-25-23-22-24-31(30)32/h22-25,29,35H,2-21,26-28H2,1H3,(H,34,36) INCHIAUX=XJUYJAIYKWBPLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341400 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341400 SCANS=2995 69.072701 80.0 71.087097 371.0 83.087036 100.0 85.101578 338.0 91.055771 88.0 97.101082 93.0 109.103188 215.0 111.117325 91.0 115.054199 507.0 116.061295 146.0 117.069855 1323.0 118.064026 294.0 123.119537 128.0 128.062988 147.0 129.058273 75.0 130.067917 79.0 132.081329 1323.0 133.084457 133.0 137.134567 108.0 142.067078 260.0 143.074005 2478.0 143.918442 82.0 143.942719 99.0 144.08139 172582.0 144.14975 132.0 144.281601 114.0 144.415115 77.0 145.084518 19620.0 145.118713 92.0 146.061127 178.0 146.088684 866.0 155.061462 888.0 156.061691 132.0 158.094666 179.0 159.093445 281.0 161.108139 6546.0 162.112 946.0 172.077332 375.0 173.081024 136.0 203.051132 168.0 226.896439 96.0 240.269745 82.0 242.285522 1761.0 243.286774 322.0 270.316376 1451.0 271.318817 244.0 309.806122 78.0 318.79129 156.0 336.802368 195.0 354.312653 93.0 354.374847 3027.0 354.812164 78.0 355.327148 83.0 355.378143 802.0 356.390167 83.0 365.10907 207.0 380.389496 1102.0 381.39328 312.0 381.803406 85.0 426.80246 118.0 468.421478 227.0 478.496094 222.0 479.440369 120.0 479.493896 78.0 480.294586 87.0 480.421021 7752.0 481.335724 131.0 481.424835 2834.0 482.426208 549.0 492.526642 99.0 492.605164 94.0 494.170959 78.0 494.236115 112.0 494.287659 83.0 494.338318 116.0 494.567017 91176.0 494.687134 181.0 494.799866 91.0 494.863647 150.0 494.976715 76.0 495.186951 85.0 495.276825 116.0 495.354095 147.0 495.570923 46777.0 495.717712 89.0 495.934479 97.0 496.369415 83.0 496.574432 7874.0 497.387054 261.0 497.447357 3537.0 497.578003 1142.0 498.451721 1296.0 498.581818 94.0 499.457672 228.0 501.375549 131.0 502.463287 464.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341401 PEPMASS=499.426 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C22:0 (delta mass:322.324) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) INCHIAUX=XNISEOLHGQOJHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341401 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341401 SCANS=2996 57.070587 9249.966797 60.493492 1682.981567 60.837479 1793.041504 67.054718 1961.147949 67.303513 1544.358032 69.070511 1861.287109 71.086014 8392.28418 80.997177 1957.443237 81.070114 4254.234863 84.044914 14189.923828 85.101555 3107.717529 95.085503 5558.003906 97.101326 2116.07373 109.101433 1923.415161 115.054283 8827.911133 117.057541 3571.174316 118.06517 13086.999023 130.065033 45366.847656 132.044189 24824.78125 132.080704 64988.921875 142.065292 17668.0 148.075943 2868.351318 159.091492 187964.4375 160.075485 282742.03125 177.101929 87759.085938 183.236572 1769.867554 187.086227 2048.908691 189.36969 1782.352295 236.566177 1819.517456 254.615158 2001.293091 363.975677 1932.343994 481.414703 50916.585938 499.42569 77959.523438 END IONS BEGIN IONS TITLE=CCMSLIB00016341402 PEPMASS=499.427 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C22:0 (delta mass:322.3247) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) INCHIAUX=XNISEOLHGQOJHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341402 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341402 SCANS=2997 70.065506 2979.304199 71.085976 19290.525391 74.589691 1850.865601 79.054497 3024.758301 81.070168 21920.720703 83.085785 10143.374023 84.081039 31270.048828 85.084312 3670.195312 85.101341 10803.617188 88.075645 2297.19458 91.054276 3577.052002 93.070091 2432.707031 94.4841 1818.376465 95.085602 21277.158203 97.101151 10500.292969 98.060135 1754.805542 105.070007 14817.045898 109.101479 10495.722656 113.070755 4238.034668 115.054398 57651.136719 117.057411 26737.429688 117.069626 4061.766602 121.101479 3780.853516 123.117043 5454.140137 130.065231 6304.751465 130.660019 2085.69751 131.04985 4062.489258 131.073349 3020.350342 132.080963 130147.570312 133.053329 3532.091797 133.064926 20127.394531 134.060104 8463.199219 142.065292 19272.054688 143.073166 7956.755371 146.059845 5572.654785 148.075882 20228.222656 159.067566 12586.242188 160.075928 4644088.5 161.079407 3644.334961 162.091522 7947.437012 174.090561 4891.180176 175.087112 3082.895508 177.102432 408495.21875 186.055084 4925.542969 188.07106 22937.689453 198.090317 3348.406982 202.084686 2529.371582 216.102051 2830.958496 340.357544 24329.085938 366.372375 21389.496094 386.375916 3964.4646 464.38739 4468.810059 465.595856 2399.603516 470.402649 4557.242676 481.416595 18310.300781 482.39978 191067.46875 498.485138 16176.84082 499.425629 323170.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016341403 PEPMASS=500.446 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C25:1 (delta mass:362.3547) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C33H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(36)34-30-29-31-25-27-32(35)28-26-31/h23-28,35H,2-22,29-30H2,1H3,(H,34,36) INCHIAUX=PXXVPFOZIOQEOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341403 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341403 SCANS=2998 95.085999 95.0 103.05233 245.0 105.043869 85.0 121.064667 9879.0 122.067757 954.0 123.071861 82.0 138.091034 3161.0 139.094009 306.0 345.352844 83.0 500.445465 4476.0 501.342316 149.0 501.449982 1954.0 502.451355 217.0 503.278137 77.0 503.452362 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341404 PEPMASS=502.462 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C25:0 (delta mass:364.371) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C33H59NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(36)34-30-29-31-25-27-32(35)28-26-31/h25-28,35H,2-24,29-30H2,1H3,(H,34,36) INCHIAUX=JLWKDQDMKPFKLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341404 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341404 SCANS=2999 52.280388 2031.861938 55.054802 8366.179688 57.070576 76642.507812 65.705772 3590.325439 65.709259 8512.633789 67.054749 11789.744141 69.07029 10418.713867 71.086105 67489.84375 71.884094 1618.6427 72.089249 1807.57312 81.07029 25479.263672 83.085915 16514.546875 85.101616 40073.617188 91.054527 10383.161133 93.070107 31031.904297 95.049736 3461.430664 95.085815 35415.117188 97.101616 13181.65625 103.054321 16526.259766 109.101547 14417.763672 111.116638 2636.318115 121.06488 1797068.375 122.068153 99207.476562 123.117142 2253.90918 136.075638 8249.726562 138.091232 210389.0 139.094971 10037.613281 173.10199 1911.500732 187.396606 1956.130005 188.23671 2157.188477 205.577454 1960.401855 237.110428 2082.330811 273.227509 1906.973755 382.402771 9566.943359 408.417511 3327.719482 425.336517 1848.5354 454.196075 2389.361816 502.45993 2612.694092 503.243347 18733.576172 END IONS BEGIN IONS TITLE=CCMSLIB00016341405 PEPMASS=504.442 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Dopamine-C24:0 (delta mass:350.3557) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C32H57NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(36)33-27-26-29-24-25-30(34)31(35)28-29/h24-25,28,34-35H,2-23,26-27H2,1H3,(H,33,36) INCHIAUX=MOHKWSLSQZGNOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341405 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341405 SCANS=3000 51.591915 3272.628906 53.722588 4077.809814 54.492119 3318.696533 57.070976 9369.298828 60.506271 3536.194824 62.050053 4014.27832 65.662766 3550.292725 71.086487 8563.359375 73.841805 4287.87207 81.070869 7120.041992 83.085953 4113.433105 91.055061 6888.560547 95.086174 4461.978516 101.280556 3417.479004 119.049919 4881.293457 137.060135 368411.59375 144.439102 3652.552002 154.086731 104041.867188 186.738708 4296.312988 379.369385 13531.451172 379.412231 12685.115234 426.773041 4728.112305 462.795197 4465.099121 504.442444 144129.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016341406 PEPMASS=510.489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C26:0 (delta mass:378.3871) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C32H63NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31(34)33-30(32(35)36)28-29(2)3/h29-30H,4-28H2,1-3H3,(H,33,34)(H,35,36) INCHIAUX=JAZJRLXBSGISQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341406 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341406 SCANS=3001 81.070168 8088.55127 83.085579 2950.288574 85.101341 2913.676514 86.09655 717662.625 95.085815 4678.737305 97.101089 3003.133301 109.10128 4014.463135 111.117493 2412.379883 132.101929 381567.125 293.662964 2025.503052 379.390015 2174.281738 411.090698 2009.872803 464.483276 13171.37793 475.361237 2418.234619 510.486938 2913.123779 END IONS BEGIN IONS TITLE=CCMSLIB00016341407 PEPMASS=511.462 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C24:0 (delta mass:350.3545) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) INCHIAUX=LQPINJBBNVSTDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341407 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341407 SCANS=3002 144.081924 2822.0 145.086365 336.0 161.108398 144.0 162.113861 94.0 203.054001 90.0 494.43576 204.0 508.582245 2829.0 509.584869 1405.0 510.583069 276.0 511.465332 110.0 511.571106 100.0 512.458984 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341408 PEPMASS=511.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C24:0 (delta mass:350.3554) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) INCHIAUX=LQPINJBBNVSTDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341408 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341408 SCANS=3003 67.054184 132.0 71.085915 264.0 81.070198 376.0 83.085419 186.0 85.101288 412.0 89.03907 79.0 91.054443 240.0 95.086372 976.0 97.100624 379.0 99.117477 149.0 103.05439 752.0 104.058624 117.0 109.10125 689.0 111.116035 306.0 112.122787 89.0 115.053719 2187.0 116.055527 434.0 117.068336 4649.0 118.06958 820.0 123.116112 384.0 124.121765 84.0 125.09317 69.0 125.132568 81.0 126.045105 243.0 127.054291 447.0 127.147842 165.0 128.050705 584.0 129.057022 157.0 130.064697 566.0 130.121658 69.0 131.046112 138.0 131.069626 148.0 132.080902 5096.0 133.084351 534.0 134.057526 130.0 135.116196 106.0 137.1297 175.0 138.136993 72.0 142.064972 930.0 143.072357 11132.0 143.173904 111.0 143.671814 104.0 143.697601 78.0 143.743973 95.0 143.783829 95.0 143.825211 138.0 143.861221 124.0 143.899048 81.0 143.930389 167.0 143.952698 143.0 143.982849 109.0 144.080475 668348.0 144.15419 88.0 144.17012 108.0 144.201996 104.0 144.238968 946.0 144.282883 412.0 144.373123 96.0 144.420532 827.0 144.531982 126.0 144.562469 393.0 144.606354 74.0 144.663055 74.0 144.679123 76.0 144.70491 88.0 144.720642 114.0 144.80571 76.0 144.981674 92.0 145.083847 79995.0 145.251541 91.0 145.977036 76.0 146.009888 72.0 146.087448 3148.0 146.143936 87.0 146.17215 129.0 146.193649 117.0 146.22995 167.0 146.2509 124.0 146.270081 122.0 146.32724 140.0 147.091644 133.0 151.146759 141.0 155.060623 1994.0 156.059967 181.0 158.096405 247.0 159.092194 1219.0 160.096008 132.0 161.062881 147.0 161.107086 28818.0 162.110275 3518.0 163.111267 168.0 165.164673 73.0 168.082916 71.0 171.091507 71.0 172.074722 1662.0 172.116425 108.0 173.080414 174.0 185.07991 75.0 186.091446 144.0 200.107712 242.0 225.230774 77.0 226.215179 489.0 243.242172 161.0 253.267212 228.0 254.246964 2356.0 255.249741 339.0 271.273529 377.0 272.274933 72.0 281.295197 343.0 282.279724 2481.0 283.281921 540.0 299.307251 318.0 300.311096 105.0 309.32486 97.0 310.312653 619.0 327.338959 160.0 333.347198 107.0 349.34848 245.0 349.385162 71.0 352.36496 83.0 368.389557 12883.0 369.392181 3938.0 370.395142 344.0 394.404236 4399.0 395.407776 1019.0 396.415466 234.0 409.422821 84.0 466.440613 223.0 467.442017 127.0 476.416077 115.0 477.433624 102.0 482.435394 1226.0 483.436737 294.0 493.449371 340.0 494.310944 150.0 494.348755 150.0 494.436035 31730.0 494.798584 82.0 495.439667 12918.0 496.441803 2385.0 497.444794 231.0 509.449341 115.0 509.506439 159.0 511.295471 80.0 511.462494 17377.0 512.464905 7576.0 513.269226 68.0 513.411987 71.0 513.469421 1177.0 514.469055 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341409 PEPMASS=512.446 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C26:2 (delta mass:374.3548) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C34H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(37)35-31-30-32-26-28-33(36)29-27-32/h22-29,36H,2-21,30-31H2,1H3,(H,35,37) INCHIAUX=LRZSEYOFTZTFIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341409 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341409 SCANS=3004 93.0718 98.0 121.064705 1756.0 122.068779 243.0 136.071762 80.0 138.091095 731.0 510.563873 138.0 511.565094 82.0 512.448364 573.0 513.44928 166.0 514.534546 134.0 515.552246 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341410 PEPMASS=513.442 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C23:0 (delta mass:336.3397) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C33H56N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(37)34-26-25-29-28-35-32-24-23-30(36)27-31(29)32/h23-24,27-28,35-36H,2-22,25-26H2,1H3,(H,34,37) INCHIAUX=JOPFNTIKIIPNJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341410 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341410 SCANS=3005 71.085327 104.0 81.070107 91.0 83.084953 99.0 85.101746 288.0 95.08606 498.0 97.099266 154.0 105.069809 340.0 109.100464 502.0 111.117233 96.0 115.054558 1922.0 116.056793 209.0 117.057312 955.0 118.064018 157.0 123.116928 105.0 130.062988 293.0 131.049149 232.0 131.066574 163.0 132.080124 3811.0 133.064941 691.0 133.083511 430.0 134.06012 606.0 140.052185 85.0 141.056961 100.0 142.064468 917.0 143.071899 710.0 144.051849 115.0 146.057205 193.0 148.042084 168.0 148.075516 2378.0 149.078659 172.0 158.058151 132.0 159.066879 1615.0 159.814392 101.0 159.874329 80.0 159.939728 82.0 159.967087 85.0 160.075348 296388.0 160.151031 185.0 160.214981 75.0 160.240112 99.0 160.281052 130.0 160.403442 75.0 160.488663 75.0 160.634216 75.0 161.078812 34085.0 161.179184 95.0 162.082504 2252.0 162.29895 96.0 162.366089 84.0 162.456619 88.0 163.094772 133.0 170.065765 128.0 173.07045 352.0 174.058456 99.0 174.090958 289.0 175.08696 448.0 176.084564 140.0 177.102158 12360.0 178.104736 1401.0 179.102692 173.0 184.074875 123.0 186.054367 111.0 188.070969 1058.0 189.074783 190.0 191.082397 653.0 198.088745 145.0 202.087402 197.0 204.103333 135.0 215.092484 94.0 216.10083 227.0 335.332855 92.0 354.373566 2886.0 355.377533 733.0 380.305969 79.0 380.388611 2198.0 381.39386 359.0 382.394745 182.0 469.422791 94.0 478.407837 381.0 479.394989 136.0 484.412476 451.0 485.42099 149.0 492.55249 92.0 495.382233 98.0 495.431763 394.0 496.291656 112.0 496.414948 15940.0 497.419098 6361.0 498.422241 742.0 499.422638 160.0 510.559082 138.0 513.4422 7639.0 513.560974 81.0 514.445496 3133.0 515.448303 510.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341411 PEPMASS=514.462 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C26:1 (delta mass:376.371) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C34H59NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(37)35-31-30-32-26-28-33(36)29-27-32/h24-29,36H,2-23,30-31H2,1H3,(H,35,37) INCHIAUX=GEQZRZWJHVSZQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341411 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341411 SCANS=3006 67.056938 143.0 69.072029 536.0 70.075401 90.0 71.087151 128.0 77.039375 395.0 81.070496 848.0 83.085861 1635.0 84.088127 127.0 85.101181 410.0 86.060127 103.0 91.054359 1999.0 92.058487 168.0 93.070457 3358.0 94.074783 208.0 95.04982 916.0 95.086151 1626.0 96.054527 109.0 97.064384 206.0 97.101562 2521.0 98.103416 82.0 99.079437 104.0 102.0457 116.0 103.030907 181.0 103.054543 4443.0 104.057793 395.0 105.044708 1521.0 106.045128 95.0 107.048134 110.0 107.085861 340.0 109.10125 2213.0 110.103683 127.0 111.077835 158.0 111.117683 1498.0 112.120232 208.0 114.089592 86.0 119.047035 80.0 120.847504 77.0 120.97039 135.0 121.064659 234555.0 121.100441 506.0 121.140121 107.0 121.20282 108.0 121.242561 91.0 121.326614 84.0 121.34964 84.0 122.068138 20868.0 123.070854 951.0 123.117447 891.0 124.074417 126.0 124.119125 175.0 125.098648 129.0 125.132202 504.0 127.112419 172.0 128.105133 98.0 133.060638 77.0 135.117157 1081.0 136.075256 913.0 137.080383 158.0 137.132401 561.0 138.09111 65629.0 139.094147 6238.0 139.146225 82.0 140.095428 340.0 140.123856 70.0 141.127457 117.0 142.127213 153.0 147.081619 77.0 149.131897 670.0 151.146744 268.0 152.153671 81.0 153.127457 102.0 155.138931 81.0 155.17305 86.0 161.09581 107.0 163.147964 254.0 164.068573 440.0 165.167709 87.0 177.164368 184.0 179.177704 84.0 191.17955 197.0 192.182724 70.0 206.115173 160.0 219.211182 129.0 220.131622 356.0 221.231674 75.0 226.212799 87.0 233.224655 84.0 235.1492 89.0 247.241638 194.0 248.165985 219.0 251.237991 81.0 261.254242 75.0 262.177979 145.0 265.252869 158.0 276.157898 75.0 276.192291 97.0 277.196655 91.0 277.285919 89.0 279.268158 95.0 290.206085 90.0 293.280243 87.0 303.303009 92.0 304.228668 153.0 307.300964 87.0 318.245514 166.0 332.259521 222.0 335.333588 97.0 346.275208 201.0 359.368683 988.0 360.29184 312.0 360.372253 509.0 374.306396 243.0 375.301331 96.0 377.376648 2284.0 378.382202 680.0 388.322144 161.0 394.404114 463.0 395.408386 126.0 402.34024 270.0 403.348145 81.0 416.35434 211.0 417.356964 108.0 420.420166 2104.0 421.422943 530.0 430.370422 203.0 431.37558 83.0 444.383392 148.0 445.385864 94.0 458.396484 166.0 472.411041 86.0 473.422913 126.0 511.565033 147.0 514.191895 72.0 514.255432 89.0 514.461914 87185.0 514.575195 131.0 514.776062 80.0 514.972107 84.0 515.034241 83.0 515.113831 111.0 515.234253 87.0 515.465332 35092.0 515.625244 71.0 515.840698 73.0 516.343262 77.0 516.374634 104.0 516.469177 5778.0 517.472351 382.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341412 PEPMASS=516.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Dopamine-C25:1 (delta mass:362.3542) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C33H57NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(37)34-28-27-30-25-26-31(35)32(36)29-30/h23-26,29,35-36H,2-22,27-28H2,1H3,(H,34,37) INCHIAUX=QZRFVTUHFMWWOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341412 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341412 SCANS=3007 81.070518 98.0 83.089218 119.0 91.055351 459.0 95.08577 350.0 97.098572 227.0 107.085739 76.0 109.100571 303.0 110.102608 85.0 111.115402 157.0 119.048706 1209.0 123.114868 182.0 135.116562 103.0 137.059418 38506.0 137.130341 93.0 137.460678 76.0 138.025665 99.0 138.063019 3599.0 139.065445 303.0 152.070374 241.0 154.086105 13669.0 155.087982 1174.0 163.149353 109.0 262.256134 140.0 275.279999 81.0 345.355103 93.0 363.361877 322.0 364.368622 154.0 515.390137 92.0 516.32605 127.0 516.44043 5020.0 517.444458 1901.0 518.392212 76.0 518.452637 369.0 520.585693 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341413 PEPMASS=516.442 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Phenylalanine-C24:0 (delta mass:350.3555) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H57NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-32(35)34-31(33(36)37)29-30-26-23-22-24-27-30/h22-24,26-27,31H,2-21,25,28-29H2,1H3,(H,34,35)(H,36,37) INCHIAUX=KHBWFDXULWZQOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341413 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341413 SCANS=3008 71.086739 141.0 81.07193 249.0 85.103325 117.0 86.105171 114.0 91.055199 78.0 93.070946 215.0 95.084724 338.0 103.055626 1127.0 104.059082 101.0 105.071434 196.0 107.051476 180.0 107.087067 117.0 109.102364 155.0 111.116219 79.0 118.067726 113.0 119.086098 134.0 120.081711 34593.0 121.084808 3642.0 122.088409 110.0 123.117706 108.0 131.050552 1207.0 131.086563 99.0 145.102173 198.0 147.114975 128.0 148.080048 78.0 149.06041 1891.0 150.064529 271.0 151.076767 894.0 157.101578 209.0 159.117661 236.0 161.102661 90.0 161.131424 339.0 162.13942 81.0 163.147293 94.0 166.037872 189.0 166.087051 20788.0 167.090866 1981.0 168.092606 173.0 169.099915 86.0 185.133514 83.0 187.15358 167.0 231.139786 132.0 233.152176 90.0 266.288757 125.0 268.300415 356.0 274.182983 109.0 280.300171 121.0 282.315643 147.0 284.296326 143.0 298.312012 696.0 299.315491 109.0 340.325134 78.0 378.33667 76.0 470.442566 77.0 498.433746 247.0 499.436707 85.0 500.445435 272.0 515.359314 168.0 515.404114 92.0 516.37146 78.0 516.4422 540.0 517.369263 230.0 517.446838 237.0 518.460632 761.0 519.455017 214.0 520.466248 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341414 PEPMASS=516.478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C26:0 (delta mass:378.387) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C34H61NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(37)35-31-30-32-26-28-33(36)29-27-32/h26-29,36H,2-25,30-31H2,1H3,(H,35,37) INCHIAUX=STLBBQTYUMXQQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341414 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341414 SCANS=3009 54.410549 4947.146484 55.054955 11994.149414 57.070621 204579.046875 58.173054 4490.081543 67.054924 26793.568359 69.070389 34370.335938 71.086136 171851.984375 77.03878 6786.308594 81.070427 45167.300781 83.086189 36678.5 85.101746 118898.625 91.054543 32442.404297 93.070282 82239.765625 95.049179 7853.732422 95.08596 69401.726562 97.101509 34150.453125 103.054626 31602.710938 107.049713 5401.05127 109.101547 32965.34375 111.116936 7836.711426 121.06501 4864130.5 122.068314 253409.765625 123.117393 5212.053223 136.07579 20353.404297 138.0914 549384.0625 139.094589 28359.796875 219.739517 5058.90918 331.180237 6037.075195 335.301514 5210.368652 396.420288 24215.912109 422.439178 7210.967773 516.478027 6903.040039 517.369446 11984.513672 END IONS BEGIN IONS TITLE=CCMSLIB00016341415 PEPMASS=518.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate 3-methoxytyramine-C24:0 (delta mass:350.3545) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C33H59NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(36)34-28-27-30-25-26-31(35)32(29-30)37-2/h25-26,29,35H,3-24,27-28H2,1-2H3,(H,34,36) INCHIAUX=QMPQZRJXFYTLQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341415 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341415 SCANS=3010 74.253639 0.0 74.25425 0.0 74.254852 0.0 79.050407 0.0 79.051079 0.0 79.051743 0.0 79.054405 1859.236816 79.057999 0.0 79.05867 0.0 79.059334 0.0 81.064362 0.0 81.065056 0.0 81.06575 0.0 81.070595 18072.966797 81.073776 0.0 81.074463 0.0 81.075157 0.0 81.075851 0.0 83.080238 0.0 83.080956 0.0 83.081673 0.0 83.085983 8693.548828 83.089569 0.0 83.090286 0.0 83.091003 0.0 85.060074 0.0 85.060814 0.0 85.061562 0.0 85.065285 4436.348633 85.069328 0.0 85.070068 0.0 85.070816 0.0 85.095383 0.0 85.09613 0.0 85.09687 0.0 85.101341 14161.609375 85.105446 0.0 85.106194 0.0 85.106941 0.0 91.045036 0.0 91.04586 0.0 91.046684 0.0 91.049156 1934.563232 91.054337 45148.363281 91.059044 0.0 91.059868 0.0 91.060692 0.0 91.061516 0.0 91.918976 0.0 91.919807 0.0 91.920647 0.0 91.921478 0.0 91.922318 0.0 91.923157 0.0 91.923988 0.0 91.924828 0.0 91.925659 0.0 91.926498 0.0 91.92733 0.0 91.928169 0.0 91.929001 0.0 92.052864 0.0 92.053703 0.0 92.054543 0.0 92.057892 1767.36145 92.061241 0.0 92.062073 0.0 92.062912 0.0 93.063896 0.0 93.064751 0.0 93.065598 0.0 93.069862 6441.733887 93.074287 0.0 93.075142 0.0 93.075989 0.0 95.041771 0.0 95.042648 0.0 95.043526 0.0 95.049683 20710.875 95.054077 0.0 95.054962 0.0 95.05584 0.0 95.056717 0.0 95.07782 0.0 95.078697 0.0 95.079575 0.0 95.085732 25987.527344 95.091141 0.0 95.092026 0.0 95.092903 0.0 97.094215 0.0 97.095123 0.0 97.096031 0.0 97.101479 9564.473633 97.105637 0.0 97.106544 0.0 97.107452 0.0 97.10836 0.0 105.062592 0.0 105.063606 0.0 105.064629 0.0 105.06974 2570.293457 105.074837 0.0 105.075859 0.0 105.076881 0.0 107.077888 0.0 107.078941 0.0 107.079994 0.0 107.085251 5290.489746 107.091728 0.0 107.092781 0.0 107.093834 0.0 109.092461 0.0 109.093536 0.0 109.09462 0.0 109.101105 13290.72168 109.107399 0.0 109.108475 0.0 109.109558 0.0 111.109581 0.0 111.110695 0.0 111.111809 0.0 111.116249 2322.641357 111.121933 0.0 111.123047 0.0 111.124153 0.0 119.036644 0.0 119.037872 0.0 119.039108 0.0 119.048965 52534.203125 119.057411 0.0 119.058647 0.0 119.059875 0.0 119.077133 0.0 119.078362 0.0 119.079597 0.0 119.085762 1811.94397 119.090683 0.0 119.091919 0.0 119.093147 0.0 120.043114 0.0 120.044357 0.0 120.045609 0.0 120.051842 5397.810547 120.059326 0.0 120.06057 0.0 120.061821 0.0 121.091644 0.0 121.092903 0.0 121.09417 0.0 121.100487 2855.865723 121.10688 0.0 121.108147 0.0 121.109406 0.0 123.105949 0.0 123.107246 0.0 123.108536 0.0 123.11631 11278.192383 123.124001 0.0 123.125298 0.0 123.126595 0.0 123.948425 0.0 123.949738 0.0 123.951042 0.0 123.956284 1413.053833 123.961449 0.0 123.962761 0.0 123.964073 0.0 135.106415 0.0 135.10791 0.0 135.109406 0.0 135.116852 3170.653564 135.124298 0.0 135.125778 0.0 135.127274 0.0 136.040741 0.0 136.042252 0.0 136.043762 0.0 136.051285 3201.476562 136.060318 0.0 136.061813 0.0 136.063324 0.0 136.49794 0.0 136.499451 0.0 136.500961 0.0 136.507019 1486.84375 136.513062 0.0 136.514572 0.0 136.516083 0.0 137.048691 0.0 137.050217 0.0 137.051743 0.0 137.059357 3036.523193 137.066956 0.0 137.068481 0.0 137.070007 0.0 137.12178 0.0 137.123291 0.0 137.124817 0.0 137.132431 1935.131714 137.13855 0.0 137.140076 0.0 137.141602 0.0 145.091324 0.0 145.092987 0.0 145.094635 0.0 145.101273 1643.713135 145.107895 0.0 145.109543 0.0 145.111206 0.0 147.106339 0.0 147.108032 0.0 147.109726 0.0 147.116486 1516.380737 147.123322 0.0 147.125015 0.0 147.126709 0.0 149.118774 0.0 149.120499 0.0 149.122223 0.0 149.132584 5705.270996 149.14122 0.0 149.142944 0.0 149.144669 0.0 151.038818 0.0 151.040573 0.0 151.042328 0.0 151.044098 0.0 151.045853 0.0 151.047623 0.0 151.049377 0.0 151.051132 0.0 151.052902 0.0 151.054657 0.0 151.056427 0.0 151.075745 1391228.5 151.093414 0.0 151.095169 0.0 151.096924 0.0 151.098694 0.0 151.100449 0.0 151.102219 0.0 151.103973 0.0 151.105743 0.0 151.107498 0.0 151.109253 0.0 151.111023 0.0 152.056335 0.0 152.058105 0.0 152.059891 0.0 152.061661 0.0 152.063446 0.0 152.065231 0.0 152.077652 133388.5625 152.091904 2503.27832 152.097244 0.0 152.099014 0.0 152.1008 0.0 153.066208 0.0 153.068008 0.0 153.069794 0.0 153.080582 6183.00293 153.0896 0.0 153.0914 0.0 153.093201 0.0 159.523697 0.0 159.52562 0.0 159.527527 0.0 159.535172 1231.080078 159.542862 0.0 159.544769 0.0 159.546692 0.0 166.071304 0.0 166.073334 0.0 166.075378 0.0 166.085526 2976.008545 166.095566 0.0 166.097595 0.0 166.099625 0.0 168.078629 0.0 168.080704 0.0 168.082764 0.0 168.101379 372991.0625 168.12204 0.0 168.124115 0.0 168.126175 0.0 169.087677 0.0 169.089767 0.0 169.091843 0.0 169.10437 39746.246094 169.12114 0.0 169.12323 0.0 169.12532 0.0 170.223846 0.0 170.225952 0.0 170.228058 0.0 170.236481 1445.578735 170.24498 0.0 170.247086 0.0 170.249191 0.0 175.134995 0.0 175.137192 0.0 175.139389 0.0 175.148193 1638.000488 175.15712 0.0 175.159317 0.0 175.161514 0.0 205.177994 0.0 205.180786 0.0 205.183563 0.0 205.194717 2598.400146 205.208679 0.0 205.211472 0.0 205.214249 0.0 223.22905 0.0 223.232208 0.0 223.235382 0.0 223.248032 1439.661255 223.260849 0.0 223.264008 0.0 223.267166 0.0 276.237793 0.0 276.242157 0.0 276.24649 0.0 276.26828 2357.033447 276.285675 0.0 276.290039 0.0 276.294403 0.0 289.25766 0.0 289.262299 0.0 289.266968 0.0 289.285645 1434.653931 289.304443 0.0 289.309113 0.0 289.313782 0.0 327.19162 0.0 327.197235 0.0 327.20285 0.0 327.230927 3284.369629 327.255524 0.0 327.261139 0.0 327.266754 0.0 447.278076 0.0 447.287048 0.0 447.296021 0.0 447.340881 9782.898438 447.39856 0.0 447.407532 0.0 447.416504 0.0 448.288544 0.0 448.297546 0.0 448.306549 0.0 448.351562 2485.150391 448.396698 0.0 448.405731 0.0 448.414734 0.0 479.264832 0.0 479.27478 0.0 479.284729 0.0 479.324554 2260.10083 479.374329 0.0 479.384308 0.0 479.394257 0.0 501.357819 0.0 501.368469 0.0 501.37912 0.0 501.442993 3051.833008 501.496277 0.0 501.506927 0.0 501.517578 0.0 502.349548 0.0 502.360229 0.0 502.370911 0.0 502.424316 1979.698364 502.467194 0.0 502.477875 0.0 502.488556 0.0 517.340454 0.0 517.351624 0.0 517.362732 0.0 517.373901 0.0 517.418579 7207.567383 517.489197 10927.549805 517.541199 0.0 517.552368 0.0 517.563538 0.0 518.312622 0.0 518.323853 0.0 518.335022 0.0 518.458191 108789.710938 518.536804 0.0 518.547974 0.0 518.559204 0.0 519.299194 0.0 519.310425 0.0 519.321655 0.0 519.332886 0.0 519.377808 4829.736328 519.460449 58492.898438 519.519226 0.0 519.530457 0.0 519.541687 0.0 519.552917 0.0 520.317627 0.0 520.328857 0.0 520.340149 0.0 520.407715 16594.53125 520.468567 7313.368164 520.524902 0.0 520.536133 0.0 520.547424 0.0 555.541321 0.0 555.553711 0.0 555.566162 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341416 PEPMASS=518.457 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Dopamine-C25:0 (delta mass:364.3707) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C33H59NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(37)34-28-27-30-25-26-31(35)32(36)29-30/h25-26,29,35-36H,2-24,27-28H2,1H3,(H,34,37) INCHIAUX=DODVKNZPBYHRLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341416 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341416 SCANS=3011 65.04287 123.0 67.054489 235.0 69.069237 100.0 71.08625 760.0 81.071114 719.0 82.071747 72.0 83.08506 596.0 85.064598 135.0 85.102036 1507.0 86.103531 101.0 90.989937 86.0 91.054474 6048.0 92.057869 427.0 95.049416 91.0 95.08532 2452.0 96.088821 215.0 97.101906 822.0 98.10614 167.0 99.117455 349.0 106.064758 124.0 107.048744 84.0 109.063904 962.0 109.101212 2141.0 110.10482 230.0 111.117104 1058.0 112.120399 103.0 113.133179 221.0 119.048836 10834.0 120.053207 812.0 121.095032 91.0 123.044647 825.0 123.117088 1611.0 124.121521 157.0 125.133392 403.0 126.136818 84.0 127.146866 134.0 134.060791 141.0 135.043335 811.0 136.058899 131.0 136.076889 242.0 136.624725 76.0 136.644363 78.0 136.780518 74.0 136.903442 154.0 136.941711 98.0 136.965591 122.0 137.059433 396711.0 137.132706 534.0 137.205429 223.0 137.282181 100.0 137.330948 82.0 137.376312 93.0 137.393433 156.0 137.760391 76.0 138.062912 36124.0 138.134476 114.0 139.065277 2306.0 139.136917 122.0 139.184464 94.0 139.217499 122.0 139.249893 117.0 140.065018 148.0 141.165161 117.0 142.165298 73.0 151.078583 155.0 151.148041 399.0 152.070663 2335.0 152.150955 83.0 153.071487 309.0 153.164871 220.0 154.086151 138773.0 154.149399 78.0 154.23587 78.0 154.312805 78.0 155.089218 13138.0 155.178482 151.0 155.275665 88.0 156.092377 777.0 165.056946 75.0 165.163422 226.0 167.070129 237.0 179.181564 100.0 193.200012 86.0 207.20816 84.0 235.239639 74.0 262.252991 296.0 263.25769 136.0 270.315186 685.0 291.306122 79.0 347.365021 271.0 348.374237 155.0 365.376984 304.0 366.380402 102.0 382.404175 5609.0 383.408264 1536.0 384.416534 234.0 394.406616 189.0 408.418457 508.0 409.42804 225.0 431.359009 310.0 445.368225 75.0 457.398041 113.0 473.415863 74.0 498.429413 166.0 499.444977 97.0 500.444275 83.0 501.432617 1143.0 502.42868 353.0 503.429321 102.0 516.441101 101.0 516.51416 155.0 517.368469 134.0 517.427734 269.0 518.293335 192.0 518.456665 43006.0 518.568298 81.0 518.854126 78.0 519.258362 74.0 519.460022 17448.0 520.374207 110.0 520.464172 2835.0 520.584839 180.0 521.302856 80.0 521.46759 303.0 522.473511 213.0 522.596985 19444.0 522.790161 82.0 523.602356 2684.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341417 PEPMASS=518.504 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C28:0 (delta mass:406.4171) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C33H63N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33(37)35-29-28-32-30-34-31-36-32/h30-31H,2-29H2,1H3,(H,34,36)(H,35,37) INCHIAUX=FMWYQOIIDUCGDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341417 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341417 SCANS=3012 61.867672 2453.116455 67.478889 2463.022461 76.504105 2893.854736 91.039177 3478.832764 95.06089 101377.304688 112.087288 83401.664062 138.577805 3162.018066 184.07431 3775.589111 217.984299 6257.714355 218.850876 2782.942627 225.042877 3389.174072 283.613007 3076.308594 300.355347 2844.351562 303.546326 3820.4729 312.451385 2834.628662 335.260712 2877.915039 337.166016 6422.522949 344.509888 2847.822998 491.643463 3282.903564 507.163757 3126.248535 518.374817 8878.380859 518.504517 193573.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016341418 PEPMASS=518.504 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Histamine-C28:0 (delta mass:406.4172) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C33H63N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33(37)35-29-28-32-30-34-31-36-32/h30-31H,2-29H2,1H3,(H,34,36)(H,35,37) INCHIAUX=FMWYQOIIDUCGDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341418 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341418 SCANS=3013 57.76403 2437.44873 68.050278 3665.916992 69.529175 2686.419678 69.832939 2569.211914 71.044884 2665.315674 79.815697 3136.195801 81.070404 3253.405518 86.717514 3327.199707 95.060944 87128.023438 97.307335 2684.219482 97.815002 2896.911865 112.087303 82161.3125 115.965591 3027.554932 128.189377 2582.287842 135.28717 2835.18335 140.550446 2659.322754 158.881821 2862.986816 164.376678 2798.219971 192.761322 2886.926758 210.084854 2955.24707 214.652069 2971.566406 215.871399 5686.822754 215.885132 3391.830566 225.944733 3229.775146 237.351883 3243.570557 239.718781 3063.084473 272.465698 2902.165527 292.541962 2990.375977 303.535431 6565.1875 315.659912 3358.793213 368.00351 2948.487061 435.305206 2842.401611 487.769287 3345.384521 501.702209 3073.663574 518.181763 3694.250244 518.375916 11666.03418 518.504944 171208.59375 542.128906 2839.337402 END IONS BEGIN IONS TITLE=CCMSLIB00016341419 PEPMASS=524.243 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutathione-C15:4 (delta mass:216.1515) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCC=CC=CC=CC=CC(=O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C25H37N3O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(29)27-19(25(34)35)15-16-22(30)28-20(18-36)24(33)26-17-23(31)32/h7-14,19-20,36H,2-6,15-18H2,1H3,(H,26,33)(H,27,29)(H,28,30)(H,31,32)(H,34,35) INCHIAUX=MFDAUKRUFOTGQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341419 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341419 SCANS=3014 51.891171 1000.685425 52.609119 967.469177 56.582203 1017.141846 59.622047 1381.813965 66.849747 1196.624146 72.691605 1115.672729 76.021843 10611.314453 77.956276 1079.546509 78.261703 1263.117432 81.070145 1444.113525 91.05426 1239.077637 91.168182 1188.81311 93.877365 1227.458618 104.106613 1461.898438 107.601143 1261.063599 116.0168 1409.05957 130.049728 2076.920166 131.464951 1299.41272 144.010925 2249.486572 156.2211 1309.742798 162.021957 10495.220703 179.048141 15550.073242 224.85965 1606.427979 233.058945 2646.724365 233.308517 1334.27417 308.089447 5892.195801 415.075378 1646.693604 545.134705 1490.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016341420 PEPMASS=525.442 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C24:1 (delta mass:348.3393) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C34H56N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h22-25,28-29,36-37H,2-21,26-27H2,1H3,(H,35,38) INCHIAUX=WOANAOSDCOWDQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341420 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341420 SCANS=3015 81.069672 174.0 83.086044 310.0 84.044334 176.0 85.103134 97.0 95.085526 222.0 97.101875 398.0 109.101082 433.0 111.117775 339.0 115.052696 203.0 117.053864 102.0 118.06498 526.0 123.116158 311.0 130.065079 3087.0 131.067154 463.0 132.04454 1599.0 132.080261 4186.0 133.047104 134.0 133.084473 360.0 134.060287 373.0 135.115204 99.0 137.127197 75.0 141.129501 156.0 142.065125 1261.0 143.072586 119.0 146.057663 75.0 148.075134 2012.0 149.079468 135.0 149.136978 81.0 151.148682 93.0 158.058609 170.0 158.083389 148.0 159.09169 31010.0 160.075653 42689.0 161.078934 5222.0 162.082367 281.0 171.0905 123.0 175.089783 215.0 177.102219 22945.0 177.147781 75.0 178.105026 3158.0 179.105698 199.0 187.08252 75.0 251.238113 98.0 331.335876 323.0 349.276215 82.0 349.347839 1536.0 350.347321 466.0 392.394623 95.0 432.381165 85.0 507.324738 86.0 507.431061 7673.0 508.434998 2835.0 509.43631 537.0 510.428741 90.0 522.599182 2666.0 523.447327 84.0 523.600342 1381.0 524.605225 264.0 525.28949 79.0 525.442078 6359.0 526.311401 80.0 526.445312 2686.0 527.450745 536.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341421 PEPMASS=525.479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C25:0 (delta mass:364.3714) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C35H60N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-35(38)36-30-29-32-31-37-34-27-25-24-26-33(32)34/h24-27,31,37H,2-23,28-30H2,1H3,(H,36,38) INCHIAUX=CMFSUURRQYFHDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341421 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341421 SCANS=3016 115.05481 82.0 143.074448 341.0 144.081436 14631.0 145.083862 1536.0 155.063721 84.0 161.106583 643.0 162.112885 92.0 381.32901 146.0 382.406464 262.0 383.408661 93.0 508.453033 660.0 509.456268 209.0 510.455475 103.0 522.527954 94.0 522.600708 2662.0 523.502686 84.0 523.601624 1434.0 524.599182 255.0 525.479004 450.0 526.476501 182.0 527.427856 360.0 528.427246 129.0 529.404846 262.0 530.415833 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341422 PEPMASS=525.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C25:0 (delta mass:364.3724) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C35H60N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-35(38)36-30-29-32-31-37-34-27-25-24-26-33(32)34/h24-27,31,37H,2-23,28-30H2,1H3,(H,36,38) INCHIAUX=CMFSUURRQYFHDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341422 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341422 SCANS=3017 90.0467 94.0 95.089798 108.0 115.054939 271.0 117.07135 423.0 130.067688 93.0 132.081314 372.0 143.073181 877.0 144.030411 179.0 144.081558 42815.0 145.085281 4476.0 146.087906 144.0 155.062836 204.0 159.095581 99.0 161.108383 2072.0 162.112244 235.0 172.07547 86.0 190.904572 108.0 203.055374 146.0 256.263184 118.0 270.316681 189.0 336.367798 150.0 365.106476 300.0 381.331543 89.0 382.406067 953.0 383.412292 343.0 408.430847 170.0 409.427185 159.0 410.403564 89.0 506.527039 282.0 508.454071 1656.0 509.453339 898.0 510.455322 169.0 522.59613 1107.0 523.406433 77.0 523.604309 664.0 524.593872 90.0 525.477234 1511.0 526.481506 498.0 527.484375 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341423 PEPMASS=527.42 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C22:0 (delta mass:322.3232) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) INCHIAUX=WRICHPYVFWPKNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341423 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341423 SCANS=3018 109.100388 119.0 117.057259 122.0 118.065666 291.0 120.966614 117.0 130.066208 693.0 131.0681 147.0 132.080109 962.0 133.083557 112.0 142.065399 243.0 143.072586 102.0 144.080658 551.0 146.059418 2378.0 147.061493 238.0 159.091675 6606.0 160.093689 1042.0 170.062805 468.0 187.08548 365.0 188.070602 20161.0 189.073975 2551.0 190.075058 229.0 205.097046 3453.0 206.099777 409.0 481.417969 466.0 482.417755 168.0 510.400757 82.0 524.608398 83.0 529.34082 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341424 PEPMASS=527.457 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C24:0 (delta mass:350.3549) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) INCHIAUX=QLZQXTNKCAWWES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341424 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341424 SCANS=3019 81.07 14611.700195 83.085602 11982.604492 85.101166 11651.444336 85.259651 1468.465576 89.059647 1645.959839 95.085564 24722.408203 97.07608 2947.178955 97.101379 12608.925781 97.415031 1722.243896 97.669014 1536.301147 101.704086 2009.67041 105.069839 6814.050781 109.101151 15618.956055 111.116508 7896.120605 115.054131 24379.203125 117.05764 12981.040039 121.100616 2855.322998 123.11676 6672.114258 132.080704 48958.800781 133.064667 8472.236328 133.083984 1878.856812 134.059845 9001.143555 135.116425 2427.188477 138.281876 1575.533325 142.064941 7702.362793 143.071579 1833.522095 147.0439 24483.757812 148.076019 20347.910156 159.067902 20163.685547 160.075775 4644930.0 161.079178 538983.875 162.080734 18247.390625 162.092056 6449.848145 163.147797 2521.41626 165.165833 1764.989014 174.090454 1898.060913 175.087128 3444.841553 177.102249 450236.625 178.105942 49888.339844 187.084503 2031.007202 188.070862 16652.451172 189.074341 1972.866821 191.179382 10599.863281 202.087509 2267.355713 216.103119 1814.635742 231.211273 8949.693359 249.108994 17167.855469 256.508179 1570.029541 281.518951 1737.658203 368.389374 26881.105469 369.393311 7713.129883 394.405243 17971.912109 395.407318 7452.277832 447.346252 3477.166504 448.354492 1842.4552 492.41748 3093.054688 498.429474 2884.236084 509.447052 17394.128906 510.430756 197697.171875 511.433563 86570.09375 511.510681 2752.179199 512.43811 10258.40918 527.457825 213967.71875 528.460693 111091.539062 529.466064 20539.148438 553.995789 1815.542725 END IONS BEGIN IONS TITLE=CCMSLIB00016341425 PEPMASS=528.477 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C27:1 (delta mass:390.3862) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C35H61NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(38)36-32-31-33-27-29-34(37)30-28-33/h25-30,37H,2-24,31-32H2,1H3,(H,36,38) INCHIAUX=FJPFOAOITQSNQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341425 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341425 SCANS=3020 91.054329 153.0 93.071945 149.0 95.084541 93.0 97.101784 143.0 103.054619 117.0 109.099632 157.0 119.049339 88.0 121.064865 10620.0 122.068207 882.0 123.115166 133.0 137.059509 6548.0 138.066559 303.0 138.091583 3930.0 139.093048 370.0 152.070114 143.0 154.085876 2372.0 155.089554 95.0 159.092087 104.0 373.384979 85.0 391.392212 131.0 396.420837 274.0 397.424652 96.0 434.442017 103.0 528.477173 5211.0 529.480347 2412.0 530.476135 307.0 531.477905 87.0 532.47168 792.0 533.472046 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341426 PEPMASS=530.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Dopamine-C26:1 (delta mass:376.3702) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C34H59NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(38)35-29-28-31-26-27-32(36)33(37)30-31/h24-27,30,36-37H,2-23,28-29H2,1H3,(H,35,38) INCHIAUX=DEQYWGMELFLKTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341426 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341426 SCANS=3021 91.053909 258.0 95.087448 120.0 97.097511 100.0 109.10125 122.0 111.116524 139.0 119.050507 535.0 123.114426 173.0 137.059387 21346.0 137.132919 102.0 138.062683 1776.0 139.064865 159.0 152.071289 179.0 154.085983 8002.0 155.089325 628.0 352.358398 125.0 359.371368 123.0 377.379761 363.0 380.349762 80.0 398.357941 161.0 529.417236 82.0 530.361023 78.0 530.455261 2993.0 531.460632 1373.0 532.46167 331.0 535.326782 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341427 PEPMASS=530.494 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C27:0 (delta mass:392.4027) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C35H63NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(38)36-32-31-33-27-29-34(37)30-28-33/h27-30,37H,2-26,31-32H2,1H3,(H,36,38) INCHIAUX=HRPGXDDAGLPGKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341427 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341427 SCANS=3022 50.354328 1387.781738 52.226204 1479.0979 53.038929 1451.686768 55.054962 2119.800537 57.067833 2143.210205 57.070644 47982.972656 58.073956 1481.058594 67.054817 8384.333008 69.070518 7840.063965 71.086227 39668.648438 81.070549 16117.37793 83.086182 7411.303223 85.101768 24105.455078 91.054825 8424.492188 93.070343 17551.652344 95.049828 2041.973267 95.086067 15403.401367 96.774742 5515.806152 97.101768 7292.071777 103.054543 6042.50293 103.341156 1197.48999 107.049377 2178.307373 108.99617 1403.453247 109.101616 8072.890625 111.117241 2810.31958 115.32476 1472.826782 121.065125 1180338.125 122.068413 69139.789062 123.117447 2225.015381 136.076004 6507.602539 138.091522 150031.046875 139.094803 6602.676758 173.947662 1470.960815 229.915619 2259.265869 274.659363 1304.078857 363.016113 1801.978516 370.009308 1561.572266 410.436401 7571.532227 436.455933 3352.650146 480.008331 1505.765259 530.49231 2364.768555 531.23999 8409.563477 531.388794 28251.505859 END IONS BEGIN IONS TITLE=CCMSLIB00016341428 PEPMASS=532.473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Dopamine-C26:0 (delta mass:378.3869) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C34H61NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(38)35-29-28-31-26-27-32(36)33(37)30-31/h26-27,30,36-37H,2-25,28-29H2,1H3,(H,35,38) INCHIAUX=YPIZKGVKHIGGFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341428 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341428 SCANS=3023 91.055008 244.0 119.049438 508.0 122.068893 130.0 123.042236 87.0 137.059784 25146.0 137.126511 123.0 138.063202 2272.0 139.064026 91.0 152.067123 82.0 154.086121 10337.0 155.088867 1016.0 310.315369 77.0 396.422699 234.0 397.425537 87.0 515.446106 106.0 530.475403 119.0 531.384094 182.0 531.478149 80.0 532.473206 3349.0 533.367188 98.0 533.479004 1460.0 534.479614 345.0 535.327209 319.0 535.450623 127.0 536.619751 166.0 537.616211 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341429 PEPMASS=537.478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C26:1 (delta mass:376.3708) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C36H60N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-36(39)37-31-30-33-32-38-35-28-26-25-27-34(33)35/h24-29,32,38H,2-23,30-31H2,1H3,(H,37,39) INCHIAUX=NJEUNMLXEOCKCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341429 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341429 SCANS=3024 132.083374 102.0 143.073044 341.0 144.080536 11228.0 145.083115 1466.0 146.087585 143.0 159.091248 748.0 160.094025 97.0 161.107162 652.0 162.111801 84.0 171.092392 179.0 173.103943 140.0 191.081619 89.0 256.261688 183.0 264.268677 263.0 282.27887 834.0 283.281403 240.0 283.315857 109.0 363.172485 92.0 426.793884 92.0 492.553101 101.0 502.48877 91.0 503.508636 77.0 520.462036 282.0 520.509521 765.0 521.453613 295.0 521.512512 248.0 535.322937 396.0 535.457703 184.0 536.326294 277.0 536.471497 105.0 536.612671 1378.0 537.250732 224.0 537.327515 85.0 537.478149 707.0 537.620911 490.0 538.482788 364.0 538.596436 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341430 PEPMASS=538.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C28:0 (delta mass:406.4206) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C34H67NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33(36)35-32(34(37)38)30-31(2)3/h31-32H,4-30H2,1-3H3,(H,35,36)(H,37,38) INCHIAUX=ZQLPIYSIVXAVTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341430 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341430 SCANS=3025 74.253326 0.0 74.253929 0.0 74.254539 0.0 77.375801 0.0 77.37645 0.0 77.377098 0.0 77.379677 965.73053 77.382217 0.0 77.382866 0.0 77.383507 0.0 81.066498 0.0 81.067184 0.0 81.067879 0.0 81.070648 1140.938965 81.072548 0.0 81.073242 0.0 81.073929 0.0 86.090561 0.0 86.091316 0.0 86.092072 0.0 86.092834 0.0 86.096619 106613.046875 86.102684 0.0 86.103485 0.0 86.104248 0.0 86.105003 0.0 86.105759 0.0 87.094917 0.0 87.095688 0.0 87.096458 0.0 87.100311 6698.45166 87.104935 0.0 87.105705 0.0 87.106476 0.0 87.592003 0.0 87.592781 0.0 87.593559 0.0 87.597443 1218.838135 87.60054 0.0 87.601318 0.0 87.602097 0.0 89.05484 0.0 89.055634 0.0 89.056435 0.0 89.060417 1708.452271 89.063576 0.0 89.064369 0.0 89.06517 0.0 91.921013 0.0 91.921852 0.0 91.922684 0.0 91.923523 0.0 91.924355 0.0 91.925194 0.0 91.926033 0.0 91.926865 0.0 91.927704 0.0 91.928535 0.0 91.929375 0.0 91.930206 0.0 91.931061 0.0 91.931892 0.0 91.932732 0.0 91.933571 0.0 95.080704 0.0 95.081581 0.0 95.082458 0.0 95.085976 1268.478882 95.090416 0.0 95.091293 0.0 95.092171 0.0 101.129097 0.0 101.130058 0.0 101.131027 0.0 101.13488 1066.519531 101.138779 0.0 101.13974 0.0 101.140709 0.0 109.096237 0.0 109.097313 0.0 109.098396 0.0 109.102722 1374.643799 109.107071 0.0 109.108154 0.0 109.10923 0.0 120.499428 0.0 120.500687 0.0 120.501938 0.0 120.506958 1228.28833 120.512039 0.0 120.51329 0.0 120.514549 0.0 130.117035 0.0 130.118439 0.0 130.119858 0.0 130.125488 991.608459 130.131119 0.0 130.132523 0.0 130.133926 0.0 130.768494 0.0 130.769913 0.0 130.771332 0.0 130.777008 1078.927002 130.781143 0.0 130.782562 0.0 130.783981 0.0 132.090393 0.0 132.091827 0.0 132.093262 0.0 132.094711 0.0 132.101913 92111.351562 132.113434 0.0 132.11496 0.0 132.116394 0.0 132.117828 0.0 132.119278 0.0 133.079514 0.0 133.080963 0.0 133.082428 0.0 133.088257 1134.015503 133.09407 0.0 133.095535 0.0 133.096985 0.0 133.09845 0.0 133.099899 0.0 133.107178 7311.864258 133.11499 0.0 133.116455 0.0 133.117905 0.0 235.509598 0.0 235.513031 0.0 235.516449 0.0 235.530167 1119.968018 235.538651 0.0 235.542068 0.0 235.545502 0.0 281.26297 0.0 281.267456 0.0 281.271912 0.0 281.294312 12997.555664 281.321625 0.0 281.326111 0.0 281.330566 0.0 281.335052 0.0 282.250366 0.0 282.254883 0.0 282.259369 0.0 282.263885 0.0 282.28186 44233.863281 282.313354 1184.766357 282.322662 0.0 282.327148 0.0 282.331665 0.0 283.247375 0.0 283.251892 0.0 283.256409 0.0 283.260925 0.0 283.283539 18419.861328 283.319397 0.0 283.323914 0.0 283.32843 0.0 289.00351 0.0 289.008179 0.0 289.012848 0.0 289.031494 1347.015381 289.04541 0.0 289.050049 0.0 289.054718 0.0 299.270264 0.0 299.275177 0.0 299.28006 0.0 299.304626 13612.415039 299.343628 0.0 299.348541 0.0 299.353455 0.0 300.279205 0.0 300.284149 0.0 300.289093 0.0 300.313751 2393.509521 300.339386 0.0 300.34433 0.0 300.349243 0.0 349.333069 0.0 349.339264 0.0 349.345459 0.0 349.370239 1364.050171 349.39502 0.0 349.401215 0.0 349.40741 0.0 353.526031 0.0 353.532349 0.0 353.538666 0.0 353.563873 1208.528809 353.589111 0.0 353.595398 0.0 353.601715 0.0 358.901672 0.0 358.908142 0.0 358.914581 0.0 358.940399 1199.015137 358.966187 0.0 358.972656 0.0 358.979095 0.0 364.883026 0.0 364.889648 0.0 364.89624 0.0 364.922699 1485.37085 364.955902 0.0 364.962494 0.0 364.969116 0.0 537.46875 0.0 537.480591 0.0 537.492371 0.0 537.551514 2088.204834 537.598755 0.0 537.610596 0.0 537.622437 0.0 538.462891 0.0 538.474792 0.0 538.486633 0.0 538.534058 1817.543579 538.593323 0.0 538.605164 0.0 538.617004 0.0 543.896301 0.0 543.908325 0.0 543.920349 0.0 543.968506 1326.209961 544.016907 0.0 544.028931 0.0 544.040955 0.0 567.113586 0.0 567.126404 0.0 567.139221 0.0 567.190491 1468.311401 567.241699 0.0 567.254517 0.0 567.267334 0.0 575.755554 0.0 575.768677 0.0 575.781738 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341431 PEPMASS=539.495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptamine-C26:0 (delta mass:378.3872) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C36H62N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-36(39)37-31-30-33-32-38-35-28-26-25-27-34(33)35/h25-28,32,38H,2-24,29-31H2,1H3,(H,37,39) INCHIAUX=RBGZJJPNEDSXQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341431 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341431 SCANS=3026 117.070183 241.0 130.067047 86.0 143.07431 237.0 144.015457 101.0 144.081268 17881.0 145.085175 1971.0 155.061218 117.0 161.107681 1236.0 162.111938 137.0 284.296875 126.0 396.422485 300.0 522.468689 622.0 523.465515 290.0 536.576355 1386.0 537.580139 627.0 538.584656 217.0 539.495667 687.0 540.493408 278.0 541.502014 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341432 PEPMASS=540.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C28:2 (delta mass:402.377) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C36H61NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-36(39)37-33-32-34-28-30-35(38)31-29-34/h24-31,38H,2-23,32-33H2,1H3,(H,37,39) INCHIAUX=VHYDSGFBSLYUCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341432 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341432 SCANS=3027 55.05479 1536.883789 56.423027 842.368103 57.07045 5377.265137 59.049671 2055.402588 60.044903 40163.523438 61.653458 874.821472 63.324142 990.656555 64.139137 1034.291382 65.925812 1022.281372 66.205826 1113.694702 69.070274 1513.739502 71.085968 5073.117676 73.0289 1323.092529 79.054642 1555.749268 80.154205 995.489258 81.070244 4585.431641 82.065407 5965.237793 83.049141 1077.800781 83.085854 2147.344238 85.101372 2557.899658 89.059883 6337.179688 93.070114 8276.443359 94.065453 6045.929688 95.049202 6618.882324 95.085579 7504.164551 97.101273 1623.467163 98.096497 2219.475586 101.060463 1106.431641 102.753532 975.023315 104.182213 1020.969849 110.096489 6334.209473 111.080795 2309.244385 115.964119 1074.461182 120.080383 2221.75 121.064888 8847.869141 126.091385 8956.017578 133.085861 2749.28833 138.091507 41529.0625 139.076019 9123.532227 139.09465 2691.651123 156.102219 23282.224609 157.104645 1513.997803 174.112747 9781.97168 199.728638 1252.204834 283.172424 1462.91272 283.282227 5097.11377 284.284393 1448.53772 330.906067 1195.906738 370.024536 1271.517822 522.452026 11002.714844 523.457153 2376.134521 540.46283 38779.816406 541.465393 17307.048828 END IONS BEGIN IONS TITLE=CCMSLIB00016341433 PEPMASS=541.473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C25:0 (delta mass:364.3704) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C35H60N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(39)36-28-27-31-30-37-34-26-25-32(38)29-33(31)34/h25-26,29-30,37-38H,2-24,27-28H2,1H3,(H,36,39) INCHIAUX=QVCGYWQXBCZOPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341433 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341433 SCANS=3028 71.085014 113.0 81.068802 131.0 83.087128 112.0 84.046761 189.0 85.101944 169.0 94.066231 85.0 95.085213 643.0 97.102135 205.0 99.116005 127.0 109.100464 543.0 111.116142 376.0 115.053986 245.0 116.052261 76.0 117.057899 324.0 118.06588 481.0 120.080826 146.0 121.064514 1958.0 121.096756 75.0 122.068512 203.0 123.117851 461.0 125.133392 161.0 130.065399 4015.0 131.064423 469.0 132.044785 2289.0 132.080276 3879.0 133.047485 203.0 133.08342 411.0 134.059692 495.0 137.061264 247.0 137.133575 187.0 138.091797 735.0 139.146286 87.0 142.066147 984.0 143.070801 178.0 146.060028 184.0 147.054382 83.0 148.074356 2268.0 149.078156 256.0 151.150406 138.0 154.085526 82.0 158.056473 84.0 158.081848 127.0 159.091705 43321.0 160.07579 56258.0 160.303253 78.0 161.079041 6806.0 162.080872 367.0 165.160538 94.0 173.106186 145.0 175.085419 412.0 176.094742 128.0 177.102463 34437.0 178.105835 4465.0 179.108093 283.0 187.088516 158.0 193.195038 120.0 254.287445 111.0 264.268158 107.0 282.280609 122.0 282.315948 111.0 283.282471 101.0 347.366058 226.0 365.374725 152.0 366.383118 93.0 382.402618 447.0 383.407867 161.0 408.411438 91.0 410.43222 109.0 458.437286 172.0 459.440155 136.0 492.549408 120.0 506.427399 133.0 512.441101 145.0 523.463074 10419.0 524.466125 4127.0 525.464966 812.0 526.464661 112.0 538.345154 132.0 538.61554 110.0 540.470398 134.0 541.472168 11395.0 542.311584 89.0 542.478638 4755.0 543.486816 1372.0 544.496643 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341434 PEPMASS=542.493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C28:1 (delta mass:404.4014) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C36H63NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-36(39)37-33-32-34-28-30-35(38)31-29-34/h26-31,38H,2-25,32-33H2,1H3,(H,37,39) INCHIAUX=IOSPURVXQGZAFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341434 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341434 SCANS=3029 69.071388 86.0 83.087967 88.0 103.054077 143.0 105.044662 81.0 109.101265 168.0 121.064789 10439.0 122.068298 1041.0 136.077087 105.0 138.090897 4324.0 139.094269 361.0 405.413025 203.0 448.448639 174.0 542.493103 6883.0 543.497498 2974.0 544.502136 507.0 545.383118 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341435 PEPMASS=542.493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C28:1 (delta mass:404.4019) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C36H63NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-36(39)37-33-32-34-28-30-35(38)31-29-34/h26-31,38H,2-25,32-33H2,1H3,(H,37,39) INCHIAUX=IOSPURVXQGZAFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341435 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341435 SCANS=3030 67.056778 102.0 69.070969 490.0 70.074318 84.0 71.08828 212.0 77.022644 103.0 77.039185 525.0 79.055534 138.0 81.069626 741.0 82.07251 139.0 83.086647 1338.0 85.10199 257.0 91.054482 1167.0 93.070709 1924.0 94.073151 96.0 95.050148 570.0 95.086029 1124.0 96.090111 111.0 97.065506 125.0 97.101303 1714.0 98.103729 136.0 103.054939 2668.0 104.058182 239.0 105.044479 1061.0 106.045448 113.0 107.049568 283.0 107.085518 137.0 109.101059 1324.0 110.106407 90.0 111.117104 975.0 112.121445 112.0 119.050232 169.0 120.881721 86.0 120.929123 75.0 121.064697 168670.0 121.519814 84.0 122.068153 14791.0 123.070145 1027.0 123.116386 584.0 124.119507 129.0 125.095551 94.0 125.132454 465.0 135.117325 626.0 136.076111 1066.0 137.077667 125.0 137.132172 236.0 138.090973 55723.0 138.129791 96.0 139.094849 5002.0 139.15123 147.0 140.097229 202.0 141.1241 147.0 147.080078 85.0 149.132431 396.0 151.146454 217.0 153.128784 93.0 155.14296 135.0 163.151505 183.0 164.068268 323.0 177.16011 103.0 195.17511 111.0 212.200546 80.0 220.135208 185.0 223.206833 134.0 234.144608 167.0 261.259094 95.0 262.254089 89.0 275.267975 110.0 289.289185 92.0 304.225891 82.0 307.292877 104.0 317.321014 121.0 318.240417 114.0 321.317719 77.0 332.259857 193.0 346.271271 98.0 360.290863 287.0 374.30719 159.0 375.309296 74.0 387.399506 895.0 388.321838 169.0 388.399872 335.0 402.337677 226.0 403.335114 132.0 405.353485 83.0 405.408478 2449.0 406.409119 598.0 416.354675 248.0 422.431152 228.0 430.362793 123.0 434.441345 107.0 444.382477 309.0 445.385376 106.0 448.403687 113.0 448.451141 1262.0 449.406738 73.0 449.456512 479.0 458.397766 126.0 472.419891 119.0 486.438629 87.0 500.452301 113.0 540.476685 93.0 540.934814 83.0 541.421692 82.0 542.291443 131.0 542.493347 86869.0 542.659241 113.0 543.00946 76.0 543.160461 76.0 543.194214 109.0 543.26593 104.0 543.299866 116.0 543.496521 33934.0 543.658508 84.0 543.782043 141.0 544.357727 156.0 544.500244 6032.0 545.41095 80.0 545.499939 600.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341436 PEPMASS=544.471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Valine-C30:4 (delta mass:426.3848) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C35H61NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33(37)36-34(32(2)3)35(38)39/h24-32,34H,4-23H2,1-3H3,(H,36,37)(H,38,39) INCHIAUX=WXDUNGWLESOTRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341436 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341436 SCANS=3031 70.065491 5923.378906 71.086006 5875.916016 72.081062 31329.890625 79.054398 5662.891602 81.070099 19916.498047 82.065308 14246.737305 83.085793 6608.032715 84.044708 2067.577881 84.080986 600256.3125 85.101707 2632.392334 86.096695 5648.920898 86.912384 1727.548584 88.039505 22108.330078 91.054527 3938.241211 92.664062 1642.573608 93.07003 9512.71875 93.570824 1816.167603 95.085617 16380.712891 97.101265 4467.422852 98.096611 4959.152344 100.075729 2910.30542 102.091484 461079.34375 105.07003 3224.993408 107.085793 8356.160156 109.101479 6869.539062 112.075706 5763.456543 112.112259 3011.981689 116.070465 2300.377197 116.107277 2337.508301 118.086304 61499.523438 118.120102 1936.546753 119.085289 2182.381592 120.080894 5110.933594 121.101326 5022.299316 123.042549 2238.423096 123.117226 4216.589844 128.070602 12637.800781 129.073959 6865.723633 130.086395 930543.375 133.100937 3626.328369 135.116898 5410.255859 136.878372 1960.625854 144.102386 12198.423828 145.101852 2116.086182 147.117157 2821.888428 158.097412 2260.306641 158.11763 6719.858398 161.132874 1898.726318 172.112793 2703.104492 184.112274 4380.785156 198.12822 5300.714844 210.127365 1896.889404 212.851105 2103.20459 240.106705 2675.17041 244.134125 3463.239502 256.136169 2180.914062 284.165375 3832.308594 497.779541 2167.50293 498.468262 14140.719727 505.282684 2174.30249 526.410095 11006.612305 544.413391 199435.375 544.475159 269265.125 545.32782 3338.377686 545.412048 4472.437012 END IONS BEGIN IONS TITLE=CCMSLIB00016341437 PEPMASS=544.473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Dopamine-C27:1 (delta mass:390.3866) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C35H61NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(39)36-30-29-32-27-28-33(37)34(38)31-32/h25-28,31,37-38H,2-24,29-30H2,1H3,(H,36,39) INCHIAUX=RUILYYYHWKIYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341437 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341437 SCANS=3032 81.069901 268.0 83.085175 329.0 91.05336 1041.0 95.085739 589.0 97.100761 494.0 107.086479 135.0 109.100975 534.0 111.116264 269.0 119.048622 1320.0 120.052299 128.0 121.100441 148.0 123.043961 184.0 123.116837 227.0 125.131462 136.0 135.045029 189.0 135.115433 245.0 136.051956 78.0 136.930969 86.0 137.059372 66660.0 137.10202 107.0 137.131927 259.0 138.063141 6126.0 139.033676 105.0 139.065216 553.0 149.132568 130.0 152.070511 806.0 153.015839 93.0 154.085968 30473.0 155.089279 3102.0 156.092133 154.0 160.080536 98.0 175.087631 98.0 261.257751 90.0 303.299805 97.0 321.315582 92.0 373.385193 333.0 374.384979 87.0 391.390259 754.0 392.401337 220.0 408.428223 83.0 420.417023 116.0 527.447693 143.0 528.454468 85.0 542.456482 125.0 543.344055 83.0 544.321167 133.0 544.471802 12356.0 545.320618 99.0 545.391052 368.0 545.47522 5080.0 545.627319 98.0 546.4198 143.0 546.480347 812.0 547.479919 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341438 PEPMASS=544.509 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C28:0 (delta mass:406.418) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C36H65NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-36(39)37-33-32-34-28-30-35(38)31-29-34/h28-31,38H,2-27,32-33H2,1H3,(H,37,39) INCHIAUX=WCHTVXNKYFQVGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341438 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341438 SCANS=3033 53.039307 2766.478271 55.054764 7578.523926 57.070568 77598.679688 65.91925 7695.282715 67.054756 9369.306641 69.070282 13710.24707 71.08606 66313.289062 81.07029 21394.587891 83.085945 13179.105469 85.101662 43639.773438 91.054604 12311.192383 93.070259 33494.496094 95.049133 3103.294678 95.085976 33656.980469 97.101631 13606.131836 103.054489 12518.871094 107.049103 13526.742188 109.101341 13782.958984 111.116898 3006.255371 113.51107 1839.696411 121.064919 1826512.375 122.06826 79064.0 122.07724 2701.61377 123.117264 2925.415283 136.075897 26448.035156 137.078903 10531.860352 138.091263 207217.359375 139.0952 3321.493652 156.193649 1730.887817 180.969254 2144.505859 227.296707 1990.093384 424.450012 7109.775879 450.467499 3460.856201 516.516968 1921.116089 544.393921 2090.299805 544.503662 3594.380127 545.406006 17991.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016341439 PEPMASS=546.32 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-N-ACYL-LIPIDS-MASSQL NAME=Candidate Glutathione-C16:0 (delta mass:238.2291) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C26H47N3O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(30)28-20(26(35)36)16-17-23(31)29-21(19-37)25(34)27-18-24(32)33/h20-21,37H,2-19H2,1H3,(H,27,34)(H,28,30)(H,29,31)(H,32,33)(H,35,36) INCHIAUX=OPZUFCSODCAIIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341439 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341439 SCANS=3034 53.100166 702.935852 53.100533 1644.226562 53.100903 2327.751709 53.101269 2230.796631 53.101635 1397.391357 57.068188 581.951294 57.068596 2232.708252 57.069004 8109.318359 57.069412 20580.904297 57.06982 34316.066406 57.070229 40625.960938 57.070641 28875.232422 57.071049 15464.952148 57.071457 3896.412109 57.071865 122.363838 58.993095 1039.053345 58.993523 3257.964844 58.993954 11769.147461 58.994385 34307.695312 58.994812 58455.214844 58.995243 74476.539062 58.995674 56660.550781 58.996101 32599.691406 58.996532 10196.359375 58.996964 2085.58374 58.997391 87.911301 60.390125 896.590332 60.390568 1717.881104 60.391014 2106.068115 60.39146 1800.727051 60.391903 1040.891113 60.923176 863.764648 60.923626 1650.791992 60.924076 2074.206787 60.92453 1799.710938 60.92498 980.007751 67.05262 464.40799 67.053139 1934.561768 67.053665 3988.25708 67.054184 5315.31543 67.054703 4934.666504 67.055222 3176.96167 67.05574 1325.89502 69.068069 1400.853271 69.068619 2914.232666 69.06916 7059.651855 69.069702 11552.301758 69.070251 11728.966797 69.070793 7722.073242 69.071335 2514.546631 69.071884 742.898254 71.082504 1611.853271 71.083076 1883.098633 71.083641 6699.588379 71.084213 24968.998047 71.084778 50579.46875 71.08535 77017.726562 71.085915 73689.054688 71.086487 46287.5 71.087051 20752.001953 71.087624 5350.910645 71.088188 1759.335938 71.08876 1731.844238 71.08931 4372.88916 71.089882 718.104675 76.014549 8498.69043 76.016418 559.28125 76.017044 8912.123047 76.01767 24173.283203 76.018303 27636.091797 76.018929 60178.753906 76.019562 222869.65625 76.020187 716621.8125 76.020813 1277771.625 76.021446 1741056.25 76.022072 1435419.875 76.022697 858506.5 76.023331 324741.21875 76.023956 92961.976562 76.02459 35388.0625 76.025215 28986.810547 76.025841 9959.582031 76.026474 4740.47998 76.036301 1228.274414 76.036926 1947.126587 76.03756 7375.000488 76.038185 14769.902344 76.038818 21631.679688 76.039444 19883.21875 76.04007 12174.553711 76.040703 5108.43457 76.041328 864.494019 76.282967 1274.509155 76.2836 2085.10498 76.284233 2282.115723 76.284859 1717.364136 76.285492 804.125183 81.066963 489.235138 81.067657 3675.730713 81.068352 12003.28125 81.069038 20799.044922 81.069733 27451.058594 81.070427 21679.558594 81.071121 12607.424805 81.071808 4395.057617 81.072502 888.106873 83.082596 481.279388 83.083313 4111.74707 83.08403 13927.729492 83.084747 24317.640625 83.085472 32059.869141 83.086189 25013.064453 83.086906 14502.241211 83.087624 4617.172852 83.088341 1027.092651 84.041504 1449.718018 84.042236 8920.783203 84.042969 24084.298828 84.043694 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143247.34375 417.300629 57812.195312 417.308716 17460.835938 417.316803 6590.75 417.32489 4429.056641 417.332947 662.326904 425.253906 729.070801 425.262238 2077.744141 425.270538 4042.339355 425.27887 5593.572266 425.28717 5704.577148 425.295502 4281.324707 425.303802 2271.014893 425.312134 780.519287 443.269135 1353.696899 443.277985 3564.428467 443.286835 8050.543457 443.295685 10498.374023 443.304535 8172.432617 443.313385 3154.996826 443.322235 1014.622375 453.248413 1394.493042 453.257538 4719.63916 453.266693 8918.021484 453.275848 12316.029297 453.285004 9612.529297 453.294159 5151.812988 453.303314 767.703064 471.242371 184.823303 471.252075 4879.462891 471.26178 21768.035156 471.271454 51794.628906 471.281158 84192.726562 471.290863 93849.132812 471.300568 65301.796875 471.310272 35118.171875 471.319977 11147.364258 471.329681 3411.822998 471.339386 1546.427002 528.269226 737.855774 528.280701 2395.079834 528.292236 6687.324219 528.303772 10832.535156 528.315247 11291.256836 528.326782 7115.76416 528.338318 3143.744629 528.349792 1246.386108 529.260742 913.082886 529.272278 2893.5354 529.283813 8398.018555 529.295349 8985.927734 529.306885 6603.576172 529.318481 3412.267334 529.328369 5642.787598 529.339905 21964.115234 529.35144 55233.132812 529.362976 90735.664062 529.374573 105667.796875 529.386108 74896.46875 529.397644 40635.050781 529.40918 12571.792969 529.420776 3217.102295 529.432312 645.012024 546.226074 3925.269287 546.238159 4296.875 546.250305 11030.28125 546.26239 12334.962891 546.274536 36907.898438 546.286621 141955.453125 546.298706 382137.4375 546.310852 640347.6875 546.322937 768366.8125 546.335022 560164.5 546.347168 312818.6875 546.359253 101233.390625 546.371399 44468.800781 546.383118 53969.648438 546.395264 72393.265625 546.407349 66559.15625 546.419495 41550.269531 546.43158 8408.769531 546.455811 3113.242676 546.467957 7828.149902 546.480042 9925.697266 546.492126 15685.104492 546.504272 11235.785156 546.516357 2305.455322 546.528503 1004.557373 END IONS BEGIN IONS TITLE=CCMSLIB00016341440 PEPMASS=546.488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Dopamine-C27:0 (delta mass:392.4021) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C35H63NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(39)36-30-29-32-27-28-33(37)34(38)31-32/h27-28,31,37-38H,2-26,29-30H2,1H3,(H,36,39) INCHIAUX=XPCXSMQIIVWFBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341440 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341440 SCANS=3035 67.055191 115.0 69.071648 78.0 71.085754 253.0 81.070259 527.0 83.08683 395.0 85.101242 931.0 91.054367 3547.0 92.057831 213.0 95.085388 1405.0 97.101051 860.0 99.11702 280.0 106.064911 417.0 107.04866 74.0 109.064934 497.0 109.101074 941.0 110.105812 82.0 111.117165 597.0 113.132187 191.0 119.048813 5466.0 120.051758 166.0 123.044197 520.0 123.115868 764.0 124.046097 84.0 124.120888 156.0 125.13279 293.0 127.14814 212.0 135.043411 339.0 136.049591 153.0 136.073898 90.0 136.9328 89.0 136.961609 83.0 136.981247 96.0 137.059296 226368.0 137.131119 459.0 137.224808 88.0 138.062683 21692.0 139.024704 96.0 139.064606 1583.0 139.116989 81.0 139.146347 131.0 139.194885 90.0 140.0681 89.0 141.163574 152.0 151.14682 199.0 152.070328 1337.0 153.07428 173.0 153.163223 166.0 154.085999 91809.0 154.271271 104.0 154.292175 87.0 155.042587 97.0 155.089355 8770.0 155.180954 91.0 156.090988 434.0 179.179413 93.0 207.205429 102.0 250.263184 76.0 262.252289 503.0 263.255615 75.0 280.262543 125.0 295.303192 82.0 309.313812 78.0 375.394745 143.0 376.39328 94.0 393.403168 108.0 394.414551 74.0 410.43515 2782.0 411.440735 947.0 412.442078 204.0 422.437378 225.0 436.448547 245.0 437.450958 120.0 473.40033 89.0 529.46167 725.0 530.462646 237.0 545.357605 127.0 545.408264 140.0 546.320129 81.0 546.488403 31763.0 546.620972 86.0 546.675354 77.0 547.491638 13151.0 548.494995 2599.0 548.60553 81.0 549.490845 154.0 550.592163 74.0 550.632629 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341441 PEPMASS=553.473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C26:1 (delta mass:376.3706) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C36H60N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(40)37-29-28-32-31-38-35-27-26-33(39)30-34(32)35/h24-27,30-31,38-39H,2-23,28-29H2,1H3,(H,37,40) INCHIAUX=ZWNCKXZARFHJGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341441 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341441 SCANS=3036 67.05442 107.0 69.070587 497.0 71.086296 199.0 79.054192 137.0 81.070251 704.0 82.073898 108.0 83.085495 1427.0 84.044617 1522.0 84.087158 112.0 85.046326 95.0 85.100746 229.0 89.03952 81.0 90.047638 71.0 93.068192 69.0 94.066216 354.0 95.08593 1634.0 96.088615 253.0 97.10096 1970.0 98.102905 122.0 103.040833 72.0 103.054779 107.0 104.049911 130.0 105.044815 163.0 105.070724 156.0 106.065231 80.0 107.085815 315.0 109.101334 1763.0 110.104698 95.0 111.081001 76.0 111.116402 1751.0 112.121239 172.0 113.097275 566.0 113.123795 71.0 115.054626 1015.0 116.055038 238.0 117.056969 1573.0 118.06488 3119.0 119.06321 125.0 120.046844 93.0 120.078812 533.0 121.100662 524.0 122.103043 71.0 123.116585 1299.0 124.120911 111.0 125.096771 71.0 125.133141 712.0 127.111923 204.0 130.064865 22809.0 131.067032 2880.0 132.044327 9681.0 132.080536 23292.0 133.047668 743.0 133.083542 2346.0 134.059891 2633.0 134.096542 123.0 135.062851 210.0 135.116821 432.0 136.120544 85.0 137.060455 127.0 137.132309 860.0 138.135223 73.0 139.148926 234.0 140.048401 297.0 141.126724 276.0 142.065369 5897.0 142.123779 103.0 143.069809 753.0 144.080978 422.0 145.053329 189.0 146.058975 793.0 147.057693 199.0 147.090637 71.0 148.074799 11555.0 148.156021 69.0 149.04689 78.0 149.078125 1272.0 149.130569 315.0 150.076004 87.0 150.138596 98.0 151.1483 380.0 152.070328 125.0 155.144897 75.0 157.078842 194.0 158.059372 650.0 158.084198 769.0 158.186707 70.0 158.858032 97.0 158.946182 121.0 159.004654 82.0 159.091599 220655.0 159.158569 95.0 159.185333 130.0 159.265228 126.0 159.286209 93.0 159.324005 119.0 159.416351 155.0 159.452301 71.0 159.504669 72.0 159.591949 94.0 159.654495 70.0 159.749588 99.0 159.873672 131.0 159.915512 165.0 159.957169 104.0 159.978867 166.0 160.075745 288122.0 160.197418 101.0 160.236786 141.0 160.269516 150.0 160.309174 94.0 160.350723 76.0 160.388794 87.0 160.425888 125.0 160.465225 149.0 160.51329 101.0 160.976715 88.0 160.997849 90.0 161.078812 33338.0 161.156021 83.0 161.328247 76.0 161.387436 100.0 161.416321 74.0 161.49379 82.0 162.081665 1705.0 162.139038 110.0 162.204163 73.0 162.405518 89.0 163.0849 70.0 163.148361 182.0 165.162918 196.0 173.106064 71.0 175.087402 2634.0 176.088562 426.0 176.819321 70.0 176.920547 70.0 176.986145 69.0 177.102234 180896.0 177.16507 97.0 177.558838 71.0 178.10524 21551.0 179.108047 1252.0 179.180954 197.0 180.186234 69.0 185.074799 113.0 186.078125 400.0 187.087067 753.0 188.068314 252.0 190.072159 119.0 193.195099 84.0 201.103577 142.0 205.194916 145.0 213.104141 80.0 218.104111 334.0 219.208084 114.0 247.240097 204.0 249.257416 75.0 255.146286 144.0 261.260345 184.0 262.257324 114.0 265.25412 217.0 267.267242 85.0 275.273529 197.0 276.277527 112.0 277.281006 120.0 279.264221 134.0 280.27066 132.0 289.291687 178.0 293.286896 204.0 303.304657 126.0 307.29892 179.0 321.309326 120.0 359.367065 2237.0 360.370911 758.0 376.391541 70.0 377.377838 13118.0 378.317505 98.0 378.382294 4173.0 379.385376 590.0 394.402954 182.0 395.413757 115.0 418.407837 139.0 420.416504 605.0 421.423248 264.0 460.41391 795.0 461.421722 248.0 470.435852 520.0 471.439819 134.0 478.437103 73.0 490.448456 112.0 506.438995 86.0 507.433929 128.0 517.458008 218.0 518.438721 431.0 519.436218 264.0 524.441284 267.0 525.438965 153.0 534.374268 103.0 534.455078 79.0 535.070496 123.0 535.251221 108.0 535.462158 57483.0 535.599609 85.0 535.772583 75.0 536.103638 94.0 536.224609 74.0 536.283386 115.0 536.465149 24494.0 536.976318 81.0 537.327454 107.0 537.467957 4546.0 538.470398 423.0 550.628906 540.0 551.349182 234.0 551.457275 146.0 551.623901 343.0 552.198669 89.0 552.358948 96.0 552.463074 253.0 553.194214 85.0 553.472595 57441.0 553.603149 96.0 553.764465 72.0 554.087463 86.0 554.280823 104.0 554.344849 355.0 554.476135 22307.0 555.40033 135.0 555.478943 4627.0 556.483582 595.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341442 PEPMASS=555.452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C24:0 (delta mass:350.3548) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) INCHIAUX=WRRBCDNZTMIHTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341442 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341442 SCANS=3037 69.07093 154.0 71.085678 297.0 81.070328 265.0 82.065704 82.0 83.085854 210.0 85.100861 138.0 91.053841 171.0 93.071136 168.0 94.063316 145.0 95.085495 583.0 97.064529 95.0 97.102348 294.0 105.047241 84.0 105.070412 173.0 107.086159 194.0 108.085793 108.0 109.101021 495.0 111.116486 289.0 115.054886 368.0 116.049767 136.0 117.056854 437.0 118.064568 1829.0 119.067474 102.0 119.085175 173.0 121.100487 286.0 122.09507 79.0 123.117615 376.0 125.129234 198.0 130.065109 7086.0 131.066864 932.0 132.080811 6458.0 133.085129 829.0 135.118484 212.0 137.132477 288.0 142.065262 1283.0 143.072021 599.0 144.049774 161.0 144.080643 4678.0 145.082031 381.0 146.059723 20855.0 147.062881 1964.0 147.115005 91.0 148.065384 170.0 149.128967 76.0 151.148438 88.0 155.059906 137.0 157.074524 156.0 158.082687 139.0 159.09169 61496.0 159.188446 75.0 160.09462 7197.0 161.077728 116.0 161.098389 342.0 169.051636 79.0 169.076263 491.0 170.060333 3453.0 171.063019 447.0 172.068787 87.0 187.086441 2639.0 187.824936 89.0 187.89267 76.0 187.969788 148.0 188.070587 189365.0 188.440308 84.0 188.86232 77.0 189.073959 24345.0 190.076447 1962.0 190.537933 109.0 191.079453 144.0 192.06842 99.0 193.196198 193.0 205.097092 39301.0 206.045288 81.0 206.099136 4819.0 207.105057 295.0 207.212906 75.0 219.204849 98.0 233.225693 324.0 234.229248 90.0 245.223267 201.0 246.230942 140.0 250.253555 2222.0 251.258057 599.0 252.262466 141.0 256.259155 83.0 262.253113 12506.0 263.25592 3678.0 264.263855 341.0 272.259064 321.0 273.260345 131.0 278.247925 85.0 280.264893 2191.0 281.267395 439.0 282.275299 175.0 298.27536 106.0 333.351562 78.0 338.30661 103.0 351.363159 159.0 368.388458 1005.0 369.391418 249.0 408.386078 224.0 409.390717 105.0 438.39679 80.0 464.417908 84.0 482.436676 119.0 491.436554 175.0 492.427307 392.0 493.423157 211.0 504.483734 137.0 509.446808 4743.0 510.374146 98.0 510.451904 1589.0 511.451874 202.0 516.477234 477.0 517.480713 355.0 518.488525 148.0 519.42804 151.0 534.493103 166.0 535.49292 206.0 536.505981 217.0 537.440857 777.0 537.504028 134.0 538.430603 595.0 539.430969 333.0 552.633545 134.0 555.449585 1016.0 556.456726 395.0 557.46106 179.0 558.486572 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341443 PEPMASS=555.488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C26:0 (delta mass:378.3859) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C36H62N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(40)37-29-28-32-31-38-35-27-26-33(39)30-34(32)35/h26-27,30-31,38-39H,2-25,28-29H2,1H3,(H,37,40) INCHIAUX=KUHUJFADJUAECD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341443 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341443 SCANS=3038 53.86377 1369.076294 53.864147 2266.495605 53.864521 2583.209961 53.864895 2152.836426 53.865269 1249.403198 57.067543 1172.51416 57.067951 2262.750244 57.068359 3297.57373 57.068768 6620.487793 57.069176 17500.4375 57.069584 32295.876953 57.069996 46226.308594 57.070404 40768.984375 57.070812 23986.927734 57.07122 8177.902832 65.288391 1098.158325 65.288887 2208.924072 65.289391 2714.867188 65.289886 2252.670654 65.29039 1195.243774 67.053146 1786.245483 67.053673 3170.638428 67.054192 3786.432129 67.05471 3219.178223 67.055229 1910.087402 69.068085 1188.419312 69.068626 4035.508789 69.069168 10963.898438 69.069717 14438.079102 69.070259 10839.314453 69.070801 5572.494141 69.07135 488.983734 71.082138 2057.050537 71.082703 2783.984375 71.083275 2930.013428 71.083839 7543.844238 71.084412 21447.990234 71.084976 37070.308594 71.085548 48368.125 71.086113 37161.125 71.086685 20929.435547 71.08725 5194.3125 81.067238 2118.306396 81.067924 8144.047852 81.068619 18462.287109 81.069313 29681.445312 81.07 32113.148438 81.070694 21448.158203 81.071388 10481.938477 81.072083 1963.620972 83.082642 1946.728027 83.083359 6672.920898 83.084076 13558.817383 83.084801 20884.748047 83.085518 21757.867188 83.086235 14127.505859 83.086952 6560.99707 83.087669 517.514587 84.005867 1509.469849 84.006592 2644.13501 84.007324 3301.543701 84.008057 3089.050293 84.008781 2137.216797 84.040459 2047.890503 84.041191 5113.335449 84.041916 13270.005859 84.042648 38378.738281 84.043381 73661.59375 84.044113 110020.5 84.044838 104476.539062 84.04557 65022.589844 84.046303 28163.037109 84.047035 4746.993652 85.097931 1581.176025 85.098679 4118.445312 85.099419 12358.628906 85.100166 24044.974609 85.100906 36026.53125 85.101654 34006.269531 85.102394 20812.882812 85.103142 8476.47168 85.103889 810.971252 89.056725 1160.814453 89.057526 3038.161133 89.058319 5584.599609 89.059113 7534.145996 89.059914 7654.95752 89.060707 5854.327148 89.061508 3304.917236 89.062302 1430.578125 91.228226 1336.165894 91.22905 2447.595215 91.229874 2926.229736 91.230705 2475.890869 91.231529 1427.275879 95.081734 1368.365601 95.082611 4816.688477 95.083488 15541.456055 95.084366 29507.318359 95.085243 42705.910156 95.086128 38362.117188 95.087006 23386.947266 95.087883 9453.705078 95.08876 1626.840332 97.097443 482.193268 97.098351 3558.573486 97.099258 12231.389648 97.100166 21822.148438 97.101074 29193.771484 97.101982 23159.0625 97.10289 13430.029297 97.10379 4133.868164 97.104698 603.377869 109.097557 2405.718506 109.09864 8356.604492 109.099724 15647.59375 109.1008 22255.021484 109.101883 19279.267578 109.102966 11403.366211 109.104042 4241.813965 109.105125 1649.60376 111.11322 1757.87146 111.114326 4725.708984 111.11544 11665.379883 111.116554 14332.15918 111.117661 10419.570312 111.118774 5525.291992 111.119881 2238.280273 118.061058 996.370728 118.062279 3369.321289 118.063492 6618.797363 118.064713 12920.233398 118.065926 10751.484375 118.067146 5434.946777 118.068359 2463.307861 123.11235 849.071167 123.11364 2872.97998 123.114937 5561.677734 123.116234 7390.106934 123.117531 6994.468262 123.118828 4636.288086 123.120117 2054.068848 125.128975 1079.322754 125.130302 3389.456055 125.13163 5302.185547 125.132957 5258.930664 125.134285 3383.388672 125.135612 1266.76123 130.058624 517.363098 130.060043 6049.124023 130.061447 25576.505859 130.062851 53235.589844 130.064255 82654.171875 130.065659 82127.960938 130.067062 52826.578125 130.068481 25323.048828 130.069885 6825.94043 130.071289 1501.161499 132.038788 726.726624 132.040237 2869.161865 132.041672 9342.827148 132.043106 14873.537109 132.044556 15656.359375 132.04599 10034.630859 132.047424 4377.526855 132.048859 1740.292603 132.073425 1109.509521 132.074875 3859.088379 132.076309 14644.462891 132.077744 45742.742188 132.079193 80187.9375 132.080627 107287.953125 132.082062 86224.453125 132.083511 50674.933594 132.084946 17253.265625 132.08638 3674.554443 132.08783 516.752625 133.080765 895.183899 133.082214 3345.266602 133.083679 9625.408203 133.085129 14318.673828 133.086578 12826.344727 133.088043 7490.491699 133.089493 2692.35791 133.090958 884.198608 134.055603 1374.229858 134.057068 3469.441895 134.058548 5390.677734 134.060013 5797.463379 134.061493 4394.441895 134.062958 2239.427246 136.361816 1950.327026 136.363327 3028.258301 136.364838 3476.668457 136.366348 2994.905029 136.367859 1870.71521 136.862961 1596.065186 136.864487 2694.773926 136.865997 3212.469971 136.867523 2737.681885 136.869034 1596.104004 137.130569 2216.440674 137.132095 3532.512451 137.133606 3701.478027 137.135132 2601.219238 137.136658 1130.970703 142.060715 1349.024048 142.062332 2880.033936 142.063934 3936.485596 142.065536 3684.023193 142.067139 2299.235107 148.068817 1548.775879 148.070526 4491.42627 148.072235 13225.635742 148.073944 25052.208984 148.075653 36565.285156 148.077362 33089.042969 148.079071 19955.103516 148.08078 7792.794434 148.082489 902.492554 156.064346 1414.339844 156.066193 2654.618896 156.068039 3307.075439 156.069885 2983.508057 156.071732 1919.525024 159.0802 19016.113281 159.082108 30727.054688 159.084015 86052.195312 159.085907 288915.25 159.087814 855567.3125 159.089722 1462454.375 159.091629 1898985.125 159.093521 1477603.375 159.095428 865717.5625 159.097336 285963.34375 159.099228 73075.140625 159.101135 22282.810547 159.103043 21307.996094 159.104935 6054.958496 159.106842 3692.207275 160.060669 8166.373535 160.062592 10800.768555 160.064514 27136.478516 160.066437 34716.984375 160.068344 94233.226562 160.070267 328347.21875 160.072189 801481.875 160.074112 1315414.25 160.076035 1520211.625 160.077957 1076070.125 160.07988 583996.625 160.081787 175318.546875 160.08371 47653.3125 160.085632 26780.039062 160.087555 22484.253906 160.089478 9791.332031 160.0914 1118.217651 160.09903 304.883667 160.100952 3033.1521 160.102875 9874.350586 160.104797 4363.697754 160.10672 342.876251 177.084549 4386.85498 177.086792 5191.692383 177.08902 17098.630859 177.091263 21341.226562 177.093491 64253.320312 177.095734 234849.96875 177.097961 631766.6875 177.100204 1059252.375 177.102432 1293925.25 177.104675 956038.5 177.106903 540119.6875 177.109131 171831.71875 177.111374 48418.523438 177.113602 21789.585938 177.115845 17026.478516 177.118073 3909.475342 177.120316 373.103241 322.975098 2278.482666 322.980591 3416.618408 322.986084 3703.090332 322.991608 2901.077393 322.997101 1481.992065 361.363953 1410.251099 361.370483 3110.669922 361.376984 4740.790039 361.383514 5271.961914 361.390015 4265.729492 361.396545 2370.691406 379.369019 1327.359375 379.376007 3886.555176 379.383026 10119.462891 379.390015 16893.757812 379.397034 18085.101562 379.404053 11742.071289 379.411041 5422.826172 379.41806 1724.393677 446.73172 1470.088745 446.740662 2862.658203 446.749634 3627.731445 446.758575 3173.192871 446.767548 1792.570557 537.412964 11648.272461 537.424744 15622.771484 537.436584 45616.742188 537.448364 155394.84375 537.460205 319108.65625 537.471985 493509.40625 537.483826 492668.34375 537.495667 317351.75 537.507446 152907.984375 537.519287 42234.636719 537.531067 13317.767578 537.542908 11944.583008 537.554749 9529.457031 537.566528 5373.289062 537.578369 470.623322 538.441772 1685.795288 538.453613 3208.565918 538.465454 3881.632568 538.477295 3217.005859 538.489136 1759.109619 555.382019 1159.362549 555.394409 3719.48291 555.40686 21505.263672 555.41925 42222.234375 555.431641 56884.171875 555.444092 162062.703125 555.456482 551349.5 555.468933 1163064.375 555.481323 1820087.5 555.493713 1872426.125 555.506165 1228127.5 555.518555 609944.4375 555.531006 172690.296875 555.543396 52249.609375 555.555786 40677.757812 555.568237 29798.5 555.580627 14090.266602 555.593079 4967.158203 573.576599 1740.855713 573.589661 3287.650146 573.602661 4223.419434 573.615662 3838.299316 573.628723 2426.374023 END IONS BEGIN IONS TITLE=CCMSLIB00016341444 PEPMASS=556.473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Dopamine-C28:2 (delta mass:402.3866) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C36H61NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-36(40)37-31-30-33-28-29-34(38)35(39)32-33/h24-29,32,38-39H,2-23,30-31H2,1H3,(H,37,40) INCHIAUX=GYJUEXDNCDLOHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341444 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341444 SCANS=3039 81.069565 269.0 83.090164 93.0 91.054642 585.0 95.08622 517.0 96.088577 101.0 107.085617 133.0 109.100586 486.0 116.070107 135.0 119.048187 442.0 121.100609 131.0 123.116402 274.0 124.086296 87.0 133.09906 82.0 135.117508 196.0 137.059296 29080.0 137.133041 131.0 138.062943 2552.0 139.062988 152.0 149.13147 81.0 152.07222 401.0 154.085892 12176.0 155.088226 923.0 250.250641 163.0 251.251144 94.0 256.259827 80.0 262.253143 952.0 263.256775 573.0 264.260254 77.0 280.266174 422.0 281.264923 133.0 282.277832 101.0 298.27475 219.0 316.284485 239.0 385.379944 161.0 403.393616 366.0 404.390656 99.0 418.33017 81.0 536.503113 421.0 537.505188 194.0 542.493408 79.0 554.5224 76.0 556.472107 3369.0 557.478699 1253.0 558.480164 256.0 559.386047 83.0 559.511597 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341445 PEPMASS=556.509 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C29:1 (delta mass:418.4175) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C37H65NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-37(40)38-34-33-35-29-31-36(39)32-30-35/h27-32,39H,2-26,33-34H2,1H3,(H,38,40) INCHIAUX=VVURTQDRTXDKQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341445 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341445 SCANS=3040 83.088509 163.0 85.104187 125.0 91.055893 135.0 93.070137 196.0 95.084854 105.0 97.100792 296.0 103.053474 212.0 105.045586 76.0 107.049126 94.0 109.099129 302.0 111.116829 180.0 119.05024 78.0 121.064529 21455.0 122.067909 1928.0 123.045418 213.0 123.069008 127.0 123.11795 163.0 135.04512 80.0 136.075546 286.0 137.059479 4669.0 137.129639 81.0 138.091171 9066.0 139.094894 920.0 152.07135 160.0 154.085938 1821.0 159.091415 325.0 160.077133 322.0 163.146973 120.0 177.102234 192.0 419.423523 174.0 420.428802 147.0 424.447418 245.0 462.469482 96.0 463.462097 78.0 536.491211 108.0 556.508545 13432.0 557.510925 5473.0 558.371399 78.0 558.513184 832.0 559.524536 215.0 560.506226 1017.0 561.506409 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341446 PEPMASS=558.488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Dopamine-C28:1 (delta mass:404.4017) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C36H63NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-36(40)37-31-30-33-28-29-34(38)35(39)32-33/h26-29,32,38-39H,2-25,30-31H2,1H3,(H,37,40) INCHIAUX=PZZCIRNCGJARBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341446 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341446 SCANS=3041 67.05481 93.0 69.070175 432.0 71.083244 89.0 81.069206 687.0 83.085541 918.0 85.099884 192.0 91.054176 2095.0 92.057938 160.0 93.068588 126.0 95.085358 1040.0 96.08847 123.0 97.10128 1372.0 98.10318 99.0 107.05024 79.0 107.083496 150.0 109.065239 366.0 109.101189 877.0 111.116226 875.0 113.095291 126.0 113.129791 103.0 119.048683 2971.0 120.050949 353.0 121.10038 317.0 122.108932 105.0 123.044502 1011.0 123.115753 566.0 124.047859 107.0 125.096985 90.0 125.133263 271.0 126.137573 75.0 127.112518 105.0 134.058807 96.0 135.044617 743.0 135.11734 229.0 136.052231 102.0 136.121246 96.0 136.968185 124.0 137.059372 155490.0 137.131134 273.0 137.4142 79.0 138.062637 13337.0 138.133804 90.0 139.065536 1068.0 139.112335 136.0 141.127945 205.0 149.132431 235.0 151.146317 245.0 152.070099 2794.0 153.072861 464.0 154.010101 89.0 154.086121 67914.0 154.326004 79.0 155.089386 5840.0 156.09137 609.0 163.152145 127.0 164.148178 85.0 177.165817 119.0 179.177902 81.0 191.179062 93.0 205.197891 86.0 233.223099 80.0 261.260376 100.0 262.256653 300.0 289.289825 96.0 307.297211 86.0 387.397034 802.0 388.400635 286.0 405.32309 95.0 405.409271 2300.0 406.411713 795.0 407.412567 120.0 422.433105 181.0 434.433502 540.0 435.442291 215.0 448.453674 222.0 540.488892 81.0 541.463501 539.0 542.466492 164.0 556.475403 305.0 557.476807 104.0 558.330017 184.0 558.487793 23912.0 559.293945 91.0 559.374695 242.0 559.490906 10741.0 560.396545 87.0 560.492798 1813.0 561.324768 361.0 561.395386 118.0 561.495972 200.0 562.331665 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341447 PEPMASS=558.524 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C29:0 (delta mass:420.4331) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C37H67NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-37(40)38-34-33-35-29-31-36(39)32-30-35/h29-32,39H,2-28,33-34H2,1H3,(H,38,40) INCHIAUX=YWASPTSMKTZCJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341447 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341447 SCANS=3042 53.03944 3603.872314 57.070614 15512.783203 65.422142 1822.092651 67.054886 2129.411377 69.534279 7653.833008 69.538528 15978.592773 71.086029 11571.099609 81.070213 2667.998779 85.101601 3604.292969 90.760643 1991.228149 91.054649 15293.569336 93.070259 28824.755859 95.049393 9380.666992 95.085793 3327.92627 97.101883 2033.110474 103.054619 19863.701172 121.064812 397259.625 123.116852 2398.815674 138.091156 74426.171875 175.453644 2205.274658 328.200378 1969.85083 379.723022 2142.367676 495.594452 2393.801758 558.523254 117685.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016341448 PEPMASS=558.524 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C29:0 (delta mass:420.4332) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C37H67NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-37(40)38-34-33-35-29-31-36(39)32-30-35/h29-32,39H,2-28,33-34H2,1H3,(H,38,40) INCHIAUX=YWASPTSMKTZCJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341448 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341448 SCANS=3043 85.101624 100.0 93.070724 257.0 95.083328 176.0 103.055794 196.0 107.049843 166.0 121.064774 13747.0 122.068222 1020.0 123.070656 102.0 136.074219 411.0 138.091049 4707.0 139.094299 392.0 159.087814 76.0 160.0755 144.0 438.462128 152.0 439.472076 78.0 464.478821 124.0 515.322327 139.0 557.45459 76.0 558.523315 8308.0 559.391296 150.0 559.523621 4302.0 560.402588 201.0 560.52832 1202.0 561.325745 431.0 561.404358 222.0 561.52832 309.0 562.329468 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341449 PEPMASS=560.503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Dopamine-C28:0 (delta mass:406.4169) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C36H65NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-36(40)37-31-30-33-28-29-34(38)35(39)32-33/h28-29,32,38-39H,2-27,30-31H2,1H3,(H,37,40) INCHIAUX=FFRIXAYUXVLGCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341449 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341449 SCANS=3044 71.086327 168.0 81.070663 172.0 83.085464 123.0 85.101364 394.0 91.054382 870.0 95.085297 719.0 97.098938 113.0 99.117912 93.0 109.063538 122.0 109.100624 564.0 111.117844 129.0 113.131927 162.0 119.049309 1811.0 123.0438 496.0 123.116341 297.0 125.132355 169.0 127.148994 164.0 135.045425 158.0 137.059235 89060.0 137.131409 212.0 138.062805 7687.0 139.064148 560.0 139.143661 89.0 151.151459 206.0 152.068756 733.0 154.085892 40666.0 155.089462 3478.0 156.090591 261.0 165.161713 79.0 262.253937 78.0 389.411194 141.0 407.42868 81.0 424.45108 1423.0 425.453278 379.0 436.449677 214.0 543.479187 310.0 544.478821 153.0 558.492432 85.0 559.398804 125.0 559.446777 77.0 560.502991 15585.0 561.321655 297.0 561.50708 6140.0 562.510437 1229.0 563.375916 86.0 563.509644 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341450 PEPMASS=564.478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C30:4 (delta mass:426.3864) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCC=CC=CC=CC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C38H61NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-38(41)39-35-34-36-30-32-37(40)33-31-36/h22-33,40H,2-21,34-35H2,1H3,(H,39,41) INCHIAUX=OENODJVSNRSKBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341450 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341450 SCANS=3045 53.03912 1396.002686 55.05481 6695.371582 57.070591 1212.770874 57.530296 1174.075806 58.065815 1679.879395 64.009956 9900.46582 64.013725 13152.365234 67.05481 2300.631836 69.070328 6101.874023 81.070427 18611.466797 83.085999 11635.80957 85.065277 1574.226929 89.060356 1715.137695 91.054314 2665.522949 93.070358 12193.943359 95.085915 57496.699219 97.101379 7347.074707 103.054512 1796.441284 105.069901 1498.409668 107.085724 10869.381836 108.76387 1481.322632 109.101418 49327.578125 109.108917 1892.190796 111.116982 7583.005859 121.064919 601991.875 121.100784 12775.387695 122.068352 18837.324219 123.116974 20930.789062 133.101044 5817.258301 135.116776 19845.931641 136.075714 1988.888062 137.132309 11686.480469 138.091293 353214.375 139.094833 9685.459961 147.116501 3246.065918 149.132507 17928.142578 155.733673 1344.865967 161.132019 1431.014526 163.148163 12270.97168 175.148148 1630.957886 177.163589 5919.666992 179.178528 1414.105225 191.179962 3254.489258 205.194916 29147.185547 219.21109 3125.590332 372.795715 1444.302856 427.399872 1631.135986 444.420288 7881.193359 564.477173 187690.015625 565.481079 31375.224609 END IONS BEGIN IONS TITLE=CCMSLIB00016341451 PEPMASS=566.553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Leucine-C30:0 (delta mass:434.4511) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C36H71NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-35(38)37-34(36(39)40)32-33(2)3/h33-34H,4-32H2,1-3H3,(H,37,38)(H,39,40) INCHIAUX=BWPCZJWDVHCKPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341451 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341451 SCANS=3046 74.253372 0.0 74.253975 0.0 74.254585 0.0 79.050797 0.0 79.05146 0.0 79.052124 0.0 79.054794 1235.370117 79.057442 0.0 79.058105 0.0 79.058769 0.0 81.065178 0.0 81.065872 0.0 81.066566 0.0 81.070717 4681.845703 81.074158 0.0 81.074852 0.0 81.075546 0.0 83.08136 0.0 83.082085 0.0 83.082802 0.0 83.086388 1420.015137 83.089256 0.0 83.089973 0.0 83.090698 0.0 83.687317 0.0 83.688042 0.0 83.688766 0.0 83.691673 1207.674438 83.694565 0.0 83.69529 0.0 83.696014 0.0 85.096214 0.0 85.096962 0.0 85.09771 0.0 85.101433 3699.151611 85.105141 0.0 85.105888 0.0 85.106636 0.0 86.084633 0.0 86.085388 0.0 86.086143 0.0 86.08918 5508.35498 86.091454 0.0 86.092209 0.0 86.092964 0.0 86.09304 0.0 86.096832 181640.15625 86.104324 0.0 86.105087 0.0 86.105843 0.0 86.515808 0.0 86.516571 0.0 86.517334 0.0 86.520386 1039.447632 86.522797 0.0 86.52356 0.0 86.524323 0.0 87.094353 0.0 87.095123 0.0 87.095894 0.0 87.096664 0.0 87.099747 9066.532227 87.104988 0.0 87.105759 0.0 87.106529 0.0 89.854218 0.0 89.855026 0.0 89.855835 0.0 89.85907 1240.118164 89.862289 0.0 89.863098 0.0 89.863907 0.0 90.566147 0.0 90.566963 0.0 90.567787 0.0 90.571053 1104.991943 90.57431 0.0 90.575127 0.0 90.575943 0.0 91.921928 0.0 91.922768 0.0 91.923599 0.0 91.924438 0.0 91.92527 0.0 91.926109 0.0 91.926949 0.0 91.92778 0.0 91.928619 0.0 91.929489 0.0 91.930328 0.0 91.93116 0.0 91.931999 0.0 93.065254 0.0 93.066101 0.0 93.066956 0.0 93.070358 1835.741943 93.0746 0.0 93.075447 0.0 93.076302 0.0 95.044739 0.0 95.045616 0.0 95.046494 0.0 95.050011 1212.078369 95.053528 0.0 95.054405 0.0 95.055283 0.0 95.079903 0.0 95.080788 0.0 95.081665 0.0 95.08606 4599.976562 95.090485 0.0 95.09137 0.0 95.092247 0.0 97.096275 0.0 97.097183 0.0 97.098091 0.0 97.101723 1894.036011 97.106232 0.0 97.10714 0.0 97.108047 0.0 99.562653 0.0 99.563599 0.0 99.564537 0.0 99.568306 1129.553101 99.572151 0.0 99.57309 0.0 99.574036 0.0 109.095245 0.0 109.096329 0.0 109.097412 0.0 109.102814 4660.956543 109.108223 0.0 109.109306 0.0 109.11039 0.0 115.402473 0.0 115.403648 0.0 115.404823 0.0 115.409531 1157.673462 115.414253 0.0 115.415428 0.0 115.416603 0.0 121.093933 0.0 121.095192 0.0 121.096458 0.0 121.102783 2629.573486 121.109085 0.0 121.110352 0.0 121.11161 0.0 123.109505 0.0 123.110794 0.0 123.112091 0.0 123.118568 4944.115234 123.125084 0.0 123.126381 0.0 123.127678 0.0 127.700226 0.0 127.701591 0.0 127.702965 0.0 127.708443 1216.0448 127.713951 0.0 127.715324 0.0 127.71669 0.0 132.079071 0.0 132.080521 0.0 132.081955 0.0 132.083389 0.0 132.084839 0.0 132.086273 0.0 132.087708 0.0 132.089157 0.0 132.092026 7631.23584 132.102264 140199.890625 132.113678 0.0 132.115112 0.0 132.116562 0.0 132.117996 0.0 133.094254 0.0 133.095703 0.0 133.097168 0.0 133.098618 0.0 133.105911 8732.512695 133.113388 0.0 133.114853 0.0 133.116302 0.0 133.117767 0.0 165.872253 0.0 165.874283 0.0 165.876312 0.0 165.884415 1209.947632 165.892563 0.0 165.894592 0.0 165.896606 0.0 202.710236 0.0 202.712982 0.0 202.715714 0.0 202.726669 1181.319214 202.733093 0.0 202.73584 0.0 202.738571 0.0 277.183258 0.0 277.187622 0.0 277.192017 0.0 277.196381 0.0 277.213898 10497.964844 277.244629 0.0 277.249023 0.0 277.253387 0.0 277.257782 0.0 278.192871 0.0 278.197266 0.0 278.20166 0.0 278.223694 6117.803711 278.245697 0.0 278.250092 0.0 278.254486 0.0 281.268158 0.0 281.272644 0.0 281.27713 0.0 281.2995 6104.762695 281.321869 0.0 281.326355 0.0 281.330811 0.0 282.250641 0.0 282.255127 0.0 282.259613 0.0 282.26413 0.0 282.282104 20461.517578 282.313599 0.0 282.318115 0.0 282.322601 0.0 283.251801 0.0 283.256317 0.0 283.260834 0.0 283.265381 0.0 283.287994 6945.597656 283.310486 0.0 283.315002 0.0 283.319519 0.0 299.275146 0.0 299.28006 0.0 299.284973 0.0 299.289856 0.0 299.309509 5200.368652 299.334076 0.0 299.338989 0.0 299.343903 0.0 304.206848 0.0 304.211884 0.0 304.216919 0.0 304.237061 1346.068848 304.257172 0.0 304.262207 0.0 304.267242 0.0 309.2099 0.0 309.215057 0.0 309.220215 0.0 309.246002 4904.612793 309.27179 0.0 309.276947 0.0 309.282104 0.0 309.292419 0.0 309.297577 0.0 309.302734 0.0 309.328552 4262.779297 309.35434 0.0 309.359497 0.0 309.364685 0.0 310.21286 0.0 310.218048 0.0 310.223236 0.0 310.249146 2475.481934 310.275055 0.0 310.280243 0.0 310.285431 0.0 310.290619 0.0 310.316528 18064.796875 310.347656 0.0 310.352844 0.0 310.358032 0.0 311.278015 0.0 311.283234 0.0 311.288452 0.0 311.319702 6164.786133 311.346191 0.0 311.35141 0.0 311.356628 0.0 327.301514 0.0 327.307129 0.0 327.312744 0.0 327.318359 0.0 327.34082 5011.72168 327.369446 0.0 327.375061 0.0 327.380676 0.0 368.312103 0.0 368.318817 0.0 368.325531 0.0 368.359039 4906.836914 368.392639 0.0 368.399353 0.0 368.406067 0.0 447.295502 0.0 447.304474 0.0 447.313446 0.0 447.349335 1396.045898 447.385315 0.0 447.394287 0.0 447.403259 0.0 532.364563 0.0 532.376221 0.0 532.387878 0.0 532.446167 1828.629028 532.492798 0.0 532.504395 0.0 532.516052 0.0 542.26416 0.0 542.276123 0.0 542.288086 0.0 542.335999 1431.590332 542.384216 0.0 542.396179 0.0 542.408142 0.0 566.486938 0.0 566.499695 0.0 566.512512 0.0 566.56366 1678.174316 566.627625 0.0 566.640442 0.0 566.653198 0.0 568.371582 0.0 568.38446 0.0 568.397278 0.0 568.461548 2829.089111 568.525879 0.0 568.538696 0.0 568.551575 0.0 600.995972 0.0 601.009949 0.0 601.023926 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341452 PEPMASS=568.509 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C30:2 (delta mass:430.4176) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C38H65NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-38(41)39-35-34-36-30-32-37(40)33-31-36/h26-33,40H,2-25,34-35H2,1H3,(H,39,41) INCHIAUX=YFDJNWHBWOTSOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341452 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341452 SCANS=3047 81.070732 78.0 91.05452 84.0 93.069824 109.0 95.084663 125.0 103.054596 96.0 109.100235 219.0 121.064445 7334.0 122.067474 693.0 136.075638 264.0 138.09137 3082.0 139.095261 455.0 184.891815 95.0 282.279083 178.0 310.311951 195.0 311.31778 106.0 360.288696 101.0 374.309143 83.0 413.404205 92.0 428.346344 87.0 431.417969 147.0 432.432098 95.0 442.361908 100.0 443.364655 111.0 565.480957 78.0 566.495361 304.0 567.492615 86.0 568.507874 3640.0 569.512207 1701.0 570.519348 405.0 571.517944 102.0 573.492615 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341453 PEPMASS=568.509 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C30:2 (delta mass:430.4179) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C38H65NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-38(41)39-35-34-36-30-32-37(40)33-31-36/h26-33,40H,2-25,34-35H2,1H3,(H,39,41) INCHIAUX=YFDJNWHBWOTSOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341453 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341453 SCANS=3048 81.070526 140.0 109.102036 85.0 121.064583 3472.0 122.068047 405.0 136.076309 100.0 138.091217 1609.0 139.09404 230.0 282.275787 128.0 310.312805 114.0 568.507812 1652.0 569.513306 750.0 570.519531 241.0 572.022949 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341454 PEPMASS=569.467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C25:0 (delta mass:364.3702) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C36H60N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-35(39)38-34(36(40)41)29-31-30-37-33-27-25-24-26-32(31)33/h24-27,30,34,37H,2-23,28-29H2,1H3,(H,38,39)(H,40,41) INCHIAUX=XZNIRGSIABGTBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341454 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341454 SCANS=3049 85.100433 175.0 95.084007 106.0 109.096306 130.0 115.055115 81.0 117.057037 150.0 118.063438 204.0 130.065094 1368.0 131.070847 118.0 132.08139 1700.0 133.083771 136.0 142.068024 169.0 143.070267 123.0 144.079956 784.0 145.087692 91.0 146.00885 91.0 146.060226 4500.0 147.061768 555.0 159.091629 12470.0 160.094849 1415.0 161.094925 81.0 170.060394 812.0 171.066162 112.0 187.068954 299.0 187.087006 661.0 188.070679 41540.0 188.13797 91.0 189.073471 5235.0 190.075439 435.0 205.018219 78.0 205.097397 9817.0 206.09967 1336.0 207.105347 153.0 282.27652 137.0 283.280701 137.0 310.310455 194.0 311.311768 221.0 327.341949 76.0 365.373169 81.0 382.406586 236.0 490.004395 94.0 523.459473 855.0 524.466309 457.0 551.461426 213.0 552.459839 137.0 553.440186 105.0 566.627014 118.0 567.634094 80.0 569.464355 416.0 570.468201 105.0 572.032654 329.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341455 PEPMASS=570.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C30:1 (delta mass:432.4322) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C38H67NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-38(41)39-35-34-36-30-32-37(40)33-31-36/h28-33,40H,2-27,34-35H2,1H3,(H,39,41) INCHIAUX=XMZNTKXJLKIGLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341455 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341455 SCANS=3050 83.08683 77.0 95.087082 150.0 97.102112 122.0 103.054253 101.0 111.116508 151.0 121.064705 7864.0 122.067863 604.0 136.072739 97.0 138.091034 3576.0 139.091995 254.0 433.440674 261.0 434.438965 88.0 558.5625 90.0 570.387878 80.0 570.525635 5798.0 571.530457 2873.0 572.535461 577.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341456 PEPMASS=570.525 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C30:1 (delta mass:432.4338) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C38H67NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-38(41)39-35-34-36-30-32-37(40)33-31-36/h28-33,40H,2-27,34-35H2,1H3,(H,39,41) INCHIAUX=XMZNTKXJLKIGLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341456 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341456 SCANS=3051 69.071587 127.0 77.041443 94.0 81.069901 96.0 83.086182 293.0 85.100624 138.0 91.054398 178.0 93.070824 220.0 95.046951 87.0 95.086655 385.0 97.101448 493.0 103.054451 741.0 105.044022 186.0 107.050064 98.0 109.099838 121.0 111.116158 200.0 121.064857 34311.0 121.104416 92.0 122.068352 3091.0 123.115143 205.0 125.136856 89.0 135.115891 81.0 136.076431 247.0 137.135315 111.0 138.091507 13829.0 139.093445 1001.0 388.319 85.0 415.434082 212.0 430.361298 80.0 433.442352 538.0 434.442474 234.0 450.463165 105.0 476.481323 177.0 477.486023 138.0 570.311462 105.0 570.524597 24695.0 571.527649 12067.0 572.531372 2177.0 573.49054 231.0 573.537903 242.0 574.498657 78.0 575.503723 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341457 PEPMASS=572.503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Dopamine-C29:1 (delta mass:418.4169) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C37H65NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-37(41)38-32-31-34-29-30-35(39)36(40)33-34/h27-30,33,39-40H,2-26,31-32H2,1H3,(H,38,41) INCHIAUX=PSTUDBXQUICZCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341457 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341457 SCANS=3052 83.087143 112.0 109.100945 91.0 119.048363 294.0 121.101685 92.0 123.045639 129.0 137.060196 8276.0 138.063431 993.0 139.066437 85.0 154.087006 3768.0 155.090546 393.0 419.426849 194.0 572.502502 1721.0 573.457581 138.0 573.505737 685.0 574.512573 206.0 575.400879 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341458 PEPMASS=572.503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Dopamine-C29:1 (delta mass:418.4172) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C37H65NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-37(41)38-32-31-34-29-30-35(39)36(40)33-34/h27-30,33,39-40H,2-26,31-32H2,1H3,(H,38,41) INCHIAUX=PSTUDBXQUICZCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341458 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341458 SCANS=3053 67.054482 131.0 69.070175 445.0 71.084999 128.0 79.054436 120.0 81.070091 629.0 83.085518 1361.0 84.08847 103.0 85.100517 216.0 91.054024 2448.0 93.069389 162.0 95.048767 91.0 95.085564 1675.0 96.089806 150.0 97.101051 1580.0 98.105469 202.0 100.076981 86.0 107.048378 174.0 107.084801 264.0 109.064529 371.0 109.100586 1481.0 110.104759 137.0 111.076996 78.0 111.11544 884.0 113.095299 105.0 119.048683 4003.0 120.05143 318.0 121.101372 251.0 123.043434 1209.0 123.116112 825.0 124.047729 96.0 124.121521 104.0 125.132568 477.0 134.059647 138.0 135.04425 625.0 135.116318 535.0 136.052704 279.0 136.959167 110.0 136.987915 177.0 137.059372 212295.0 137.131958 629.0 137.188202 108.0 137.349854 114.0 138.062714 17972.0 138.134918 107.0 139.064972 1328.0 139.113983 116.0 139.146683 226.0 139.196106 83.0 139.223389 98.0 149.132996 277.0 151.148712 141.0 152.070206 5011.0 153.075989 313.0 154.086105 104971.0 154.242844 74.0 154.304947 85.0 155.046951 110.0 155.089218 9541.0 156.090942 680.0 160.074478 78.0 163.146194 103.0 165.159409 103.0 167.178162 128.0 170.153564 105.0 175.084366 115.0 176.072861 150.0 177.163116 119.0 184.16806 83.0 193.098526 99.0 219.204346 74.0 247.241776 97.0 261.250244 137.0 275.274017 115.0 289.289581 75.0 293.281891 107.0 303.305084 144.0 307.297272 123.0 317.315552 103.0 321.312988 120.0 331.340118 209.0 345.356293 96.0 349.343079 140.0 363.360565 102.0 376.289703 91.0 401.415649 1032.0 402.413849 342.0 419.425018 2777.0 420.428375 856.0 421.432343 178.0 436.452667 291.0 448.449677 1122.0 449.453278 358.0 450.454651 82.0 462.46936 211.0 463.465881 128.0 516.438965 84.0 525.468994 74.0 553.466675 106.0 554.46582 120.0 555.479919 522.0 556.480042 254.0 557.483459 88.0 569.46344 114.0 570.362488 85.0 570.489929 461.0 571.49292 258.0 572.249512 83.0 572.287598 105.0 572.503601 41513.0 573.371826 209.0 573.506165 16851.0 574.379089 103.0 574.509827 3400.0 575.511414 530.0 576.477478 74.0 577.430725 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341459 PEPMASS=572.542 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C30:0 (delta mass:434.4506) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C38H69NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-38(41)39-35-34-36-30-32-37(40)33-31-36/h30-33,40H,2-29,34-35H2,1H3,(H,39,41) INCHIAUX=FCBNRDJBKYUYJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341459 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341459 SCANS=3054 53.039387 6616.065918 55.05513 13398.538086 57.070782 254320.703125 58.569908 5656.288574 61.275925 5755.017578 63.141361 5654.289062 67.054985 36117.765625 69.070724 41699.574219 71.086372 206413.75 77.039276 8635.654297 81.070663 65443.078125 81.268623 6025.388672 83.086296 33399.847656 85.101891 123825.765625 91.054893 57567.710938 92.289192 5795.362793 93.070602 113814.359375 95.04966 6987.081055 95.086372 79048.4375 96.627884 6539.517578 97.102043 23010.369141 100.836586 5805.273926 103.054604 51062.628906 109.101814 37317.175781 121.065353 5607962.5 122.068634 224276.5 123.117615 9184.467773 136.076324 11748.548828 138.091797 678549.0625 139.095123 28138.332031 152.611481 5726.051758 167.321457 5213.925781 181.576019 5658.950684 214.70575 6355.757324 227.694489 5290.201172 229.958908 9898.71582 431.155518 6685.737793 452.483673 29204.480469 478.499786 11206.256836 507.923279 5767.037109 572.423462 28328.931641 572.540283 12263.763672 573.426941 8368.651367 END IONS BEGIN IONS TITLE=CCMSLIB00016341460 PEPMASS=572.542 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tyramine-C30:0 (delta mass:434.4511) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C38H69NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-38(41)39-35-34-36-30-32-37(40)33-31-36/h30-33,40H,2-29,34-35H2,1H3,(H,39,41) INCHIAUX=FCBNRDJBKYUYJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341460 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341460 SCANS=3055 74.253258 0.0 74.253868 0.0 74.254471 0.0 81.065773 0.0 81.066467 0.0 81.067162 0.0 81.070618 1793.147827 81.073364 0.0 81.074059 0.0 81.074753 0.0 83.081261 0.0 83.081978 0.0 83.082695 0.0 83.085571 1203.646118 83.088425 0.0 83.089142 0.0 83.089859 0.0 85.096855 0.0 85.097603 0.0 85.098351 0.0 85.102074 1751.693481 85.105728 0.0 85.106476 0.0 85.107216 0.0 91.049484 0.0 91.050308 0.0 91.05114 0.0 91.054436 1169.995605 91.057755 0.0 91.058578 0.0 91.059402 0.0 93.06514 0.0 93.065987 0.0 93.066841 0.0 93.070244 2022.84668 93.074486 0.0 93.075333 0.0 93.076187 0.0 95.079788 0.0 95.080666 0.0 95.081543 0.0 95.085945 2720.788086 95.09037 0.0 95.091248 0.0 95.092133 0.0 97.095245 0.0 97.096153 0.0 97.097061 0.0 97.101601 1746.685303 97.105225 0.0 97.106133 0.0 97.10704 0.0 103.048592 0.0 103.049591 0.0 103.050583 0.0 103.05455 1821.669434 103.059563 0.0 103.060555 0.0 103.061554 0.0 109.095116 0.0 109.096199 0.0 109.097275 0.0 109.101601 1624.62085 109.107025 0.0 109.108109 0.0 109.109192 0.0 121.044502 0.0 121.045769 0.0 121.047028 0.0 121.048294 0.0 121.049553 0.0 121.050819 0.0 121.052086 0.0 121.053345 0.0 121.054611 0.0 121.054619 0.0 121.055878 0.0 121.057144 0.0 121.058403 0.0 121.064728 146341.78125 121.074829 0.0 121.076088 0.0 121.077354 0.0 121.078621 0.0 122.058891 0.0 122.060165 0.0 122.061447 0.0 122.067841 14058.972656 122.076866 0.0 122.078148 0.0 122.07943 0.0 122.080704 0.0 138.072174 0.0 138.073715 0.0 138.075256 0.0 138.076797 0.0 138.081406 2371.875244 138.084641 0.0 138.090805 40485.761719 138.106033 0.0 138.107574 0.0 138.109116 0.0 139.084152 0.0 139.085709 0.0 139.087265 0.0 139.096603 4456.153809 139.104797 0.0 139.106354 0.0 139.10791 0.0 212.43956 0.0 212.44249 0.0 212.445435 0.0 212.457184 1138.483643 212.469543 0.0 212.472473 0.0 212.475418 0.0 354.936127 0.0 354.942474 0.0 354.948822 0.0 354.98053 1800.529053 354.999451 0.0 355.005798 0.0 355.012146 0.0 572.434387 0.0 572.447388 0.0 572.460388 0.0 572.473389 0.0 572.53833 32446.964844 572.64917 0.0 572.66217 0.0 572.675171 0.0 573.429871 0.0 573.442932 0.0 573.455933 0.0 573.547119 13656.764648 573.638367 0.0 573.651367 0.0 573.664429 0.0 574.355774 0.0 574.368835 0.0 574.381897 0.0 574.394958 0.0 574.447205 3131.266846 574.538574 14739.295898 574.630066 0.0 574.643127 0.0 574.656189 0.0 611.099182 0.0 611.113525 0.0 611.127869 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341461 PEPMASS=574.519 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Dopamine-C29:0 (delta mass:420.433) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C37H67NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-37(41)38-32-31-34-29-30-35(39)36(40)33-34/h29-30,33,39-40H,2-28,31-32H2,1H3,(H,38,41) INCHIAUX=DLBUDDWDSNKHCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341461 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341461 SCANS=3056 69.07103 130.0 81.069878 122.0 83.085655 104.0 85.101601 248.0 91.054169 1167.0 95.086235 483.0 97.100342 128.0 106.065331 671.0 109.066338 245.0 109.101463 350.0 111.116234 128.0 113.131897 101.0 116.070572 112.0 119.048927 1242.0 120.047279 92.0 123.043228 282.0 123.117043 152.0 125.130867 83.0 135.045044 214.0 137.059387 72953.0 137.124146 84.0 138.0625 6425.0 139.063385 601.0 151.075455 313.0 152.071457 465.0 154.024078 181.0 154.085983 34077.0 155.089951 3015.0 156.092316 200.0 165.091095 89.0 438.469299 989.0 439.470459 359.0 445.410553 186.0 446.407867 89.0 450.466827 128.0 459.420441 244.0 460.423553 86.0 464.483704 133.0 557.493347 296.0 558.50946 109.0 572.520081 100.0 573.417053 102.0 574.51886 13532.0 575.412231 172.0 575.521545 5770.0 576.454102 130.0 576.526062 1278.0 577.526245 177.0 579.351074 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341462 PEPMASS=581.503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C28:1 (delta mass:404.401) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C38H64N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(42)39-31-30-34-33-40-37-29-28-35(41)32-36(34)37/h26-29,32-33,40-41H,2-25,30-31H2,1H3,(H,39,42) INCHIAUX=CWHLRTSMRUJWSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341462 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341462 SCANS=3057 50.425877 1843.807983 55.054852 4748.532227 55.168873 1991.674927 57.070705 3607.674561 59.279991 1666.492188 69.070457 3435.560547 71.562561 3390.19751 81.070618 2413.705566 83.085777 3447.696045 95.085876 3148.397949 97.101242 2389.161133 98.548073 2160.97583 105.07 3166.001709 115.054512 24142.041016 117.057571 11454.556641 124.325569 2463.830811 128.051315 1858.43689 132.080963 36919.347656 133.064651 3531.242676 142.065018 2123.382812 143.072647 2385.358643 146.060196 3219.568848 148.075394 3674.437012 159.067444 18715.191406 160.075531 759129.6875 177.102036 58512.085938 209.569107 1881.296631 220.581329 2248.028076 236.900986 1986.068115 272.930573 1813.670776 273.362091 1974.469727 397.410706 2211.83252 564.477661 15390.035156 581.504639 74911.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016341463 PEPMASS=583.483 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Tryptophan-C26:0 (delta mass:378.3855) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C37H62N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-36(40)39-35(37(41)42)30-32-31-38-34-28-26-25-27-33(32)34/h25-28,31,35,38H,2-24,29-30H2,1H3,(H,39,40)(H,41,42) INCHIAUX=RUZJKIDJEMEGIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341463 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341463 SCANS=3058 81.070518 110.0 85.101135 111.0 95.08503 105.0 117.055672 102.0 118.064194 234.0 130.06488 1593.0 132.080658 1267.0 133.08313 130.0 142.064987 223.0 143.075653 125.0 144.079605 932.0 146.059662 3995.0 147.063629 307.0 159.027832 86.0 159.052353 139.0 159.091492 11804.0 160.094604 1436.0 170.061005 718.0 171.063812 149.0 187.06131 394.0 187.085968 632.0 188.070648 39079.0 189.073853 5321.0 190.075867 384.0 192.062195 97.0 205.097275 9741.0 206.101196 1368.0 396.419189 192.0 537.423157 95.0 537.476624 972.0 538.478455 514.0 539.489929 141.0 558.016968 499.0 559.014771 106.0 565.467102 194.0 566.469482 131.0 580.343872 104.0 581.28772 93.0 581.359619 93.0 581.459961 80.0 582.370239 91.0 583.484375 377.0 584.48291 150.0 586.049316 210.0 586.443237 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341464 PEPMASS=583.519 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Serotonin-C28:0 (delta mass:406.4172) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C38H66N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(42)39-31-30-34-33-40-37-29-28-35(41)32-36(34)37/h28-29,32-33,40-41H,2-27,30-31H2,1H3,(H,39,42) INCHIAUX=YPWSSHMOFMLFCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341464 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341464 SCANS=3059 69.070435 100.0 71.085304 365.0 81.069252 246.0 83.085747 390.0 84.025192 94.0 84.044823 785.0 84.088539 78.0 85.101585 729.0 94.06842 153.0 95.08577 1194.0 97.100105 328.0 99.115761 132.0 104.051422 96.0 105.047234 110.0 106.064957 89.0 109.100792 1097.0 110.102036 113.0 111.117325 503.0 112.119629 102.0 113.130363 235.0 115.054184 552.0 117.057388 620.0 118.064476 1220.0 119.067352 121.0 120.081177 156.0 123.115364 650.0 124.120201 86.0 125.132362 266.0 127.146606 121.0 130.064713 10658.0 131.064636 1352.0 132.044098 4474.0 132.080399 9638.0 133.046844 378.0 133.084183 813.0 134.059952 1473.0 135.047913 74.0 135.066147 140.0 137.132248 284.0 138.133759 114.0 139.146164 192.0 140.050842 186.0 141.158737 142.0 142.065186 2442.0 143.068665 264.0 145.054703 82.0 146.06041 604.0 147.064697 220.0 148.075089 6518.0 149.079102 798.0 151.148071 210.0 153.160446 79.0 155.178223 124.0 157.07637 179.0 158.057953 190.0 158.082886 437.0 158.963715 101.0 159.01181 124.0 159.091644 107242.0 159.158066 101.0 159.191956 96.0 159.44838 81.0 159.90271 95.0 159.97258 88.0 160.075577 135183.0 160.134262 83.0 160.424515 87.0 161.078766 14635.0 162.08252 1191.0 165.16333 115.0 175.046951 81.0 175.087173 3277.0 176.091721 431.0 177.102264 94257.0 178.105347 9604.0 179.105865 560.0 179.18222 95.0 185.074661 88.0 186.077744 128.0 187.085846 441.0 188.070801 107.0 190.075668 448.0 191.07869 99.0 195.210129 75.0 197.224335 76.0 218.105804 919.0 255.148911 234.0 389.414795 454.0 390.415985 91.0 407.4245 950.0 408.426147 211.0 409.430115 93.0 424.452179 1068.0 425.454376 465.0 426.457001 95.0 450.470367 240.0 500.480347 404.0 536.471436 90.0 547.505127 107.0 548.483521 254.0 554.479919 557.0 555.481812 152.0 556.496887 90.0 564.501587 100.0 565.315186 139.0 565.361206 119.0 565.508667 30559.0 566.366394 163.0 566.512573 12827.0 567.515137 2847.0 568.51709 436.0 580.355835 120.0 580.49707 90.0 581.284241 205.0 581.499573 273.0 582.362915 88.0 582.508118 484.0 583.329529 140.0 583.518921 35139.0 584.396729 191.0 584.522095 15818.0 585.43811 79.0 585.524475 3655.0 586.532166 374.0 587.539612 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341465 PEPMASS=584.503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Dopamine-C30:2 (delta mass:430.4167) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C38H65NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-38(42)39-33-32-35-30-31-36(40)37(41)34-35/h26-31,34,40-41H,2-25,32-33H2,1H3,(H,39,42) INCHIAUX=RURJGUHGXHMPDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341465 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341465 SCANS=3060 81.070061 188.0 91.053215 443.0 95.084686 481.0 97.102425 186.0 109.101814 446.0 115.96254 120.0 119.049911 632.0 123.04129 93.0 123.117226 482.0 135.046036 131.0 136.992401 101.0 137.059525 30665.0 137.134064 125.0 138.062836 2799.0 139.063507 193.0 140.071747 82.0 151.14949 221.0 152.070419 1499.0 153.075577 150.0 154.086075 14453.0 155.089462 1432.0 413.418091 191.0 431.426727 638.0 432.429596 230.0 452.362305 206.0 554.49762 99.0 555.496765 115.0 564.541016 92.0 567.478455 119.0 581.281677 117.0 582.287842 80.0 582.361206 161.0 582.477234 80.0 584.503723 5086.0 585.418823 96.0 585.507812 2227.0 586.511292 566.0 587.538818 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341466 PEPMASS=586.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Dopamine-C30:1 (delta mass:432.4333) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C38H67NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-38(42)39-33-32-35-30-31-36(40)37(41)34-35/h28-31,34,40-41H,2-27,32-33H2,1H3,(H,39,42) INCHIAUX=DDWJEZSCGFKMJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341466 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341466 SCANS=3061 67.055183 75.0 69.071129 229.0 81.06974 376.0 83.084106 469.0 85.100578 164.0 91.05452 1358.0 92.057724 227.0 93.07045 149.0 95.08596 500.0 96.054321 75.0 97.100998 808.0 107.049377 83.0 109.062592 112.0 109.102531 550.0 111.116096 605.0 112.120659 89.0 119.048836 1795.0 120.053848 194.0 121.101852 196.0 123.043114 883.0 123.116341 511.0 124.119461 101.0 125.131538 174.0 134.060822 134.0 135.042953 560.0 135.118515 127.0 136.073654 84.0 137.059448 90723.0 137.131699 372.0 137.233841 85.0 138.063202 8341.0 139.064072 499.0 141.128937 165.0 149.134598 119.0 151.147141 185.0 152.070328 3102.0 153.076004 396.0 153.127197 104.0 154.086288 44525.0 154.228683 97.0 155.089935 4043.0 156.091141 295.0 156.135635 86.0 415.43396 410.0 416.438141 215.0 433.440765 1637.0 434.442749 546.0 435.447296 148.0 450.471832 126.0 462.46637 589.0 463.464417 225.0 476.482758 117.0 569.494446 276.0 570.494629 94.0 583.489685 265.0 584.500732 423.0 585.505188 211.0 586.518677 17118.0 587.523865 7717.0 588.524963 1987.0 589.394653 147.0 589.528931 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341467 PEPMASS=588.536 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-N-ACYL-LIPIDS-MASSQL NAME=Candidate Dopamine-C30:0 (delta mass:434.4492) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=helenamrusso SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C38H69NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-38(42)39-33-32-35-30-31-36(40)37(41)34-35/h30-31,34,40-41H,2-29,32-33H2,1H3,(H,39,42) INCHIAUX=RORXRRNFWQTSKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00016341467 USI=mzspec:GNPS:GNPS-N-ACYL-LIPIDS-MASSQL:accession:CCMSLIB00016341467 SCANS=3062 91.054276 183.0 111.113892 87.0 119.048744 244.0 123.04055 85.0 123.118118 122.0 137.059357 17938.0 138.062622 1541.0 139.063446 208.0 152.070389 145.0 154.08609 9702.0 155.089737 613.0 452.484467 283.0 453.489014 90.0 571.512878 105.0 587.544922 275.0 588.534485 4535.0 589.370605 83.0 589.47937 173.0 589.537415 1571.0 590.544434 347.0 END IONS