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121.031948 72.0 121.041688 174.0 124.953545 98.0 125.000412 130.0 125.940147 108.0 131.155731 50.0 135.004608 62.0 135.98851 54.0 136.052034 3838.0 136.116318 52.0 137.03597 7062.0 137.054197 228.0 137.893051 54.0 138.024872 82.0 138.039162 220.0 138.052933 144.0 138.908569 76.0 139.041565 56.0 146.037643 78.0 147.020898 222.0 148.022385 72.0 154.90554 70.0 154.963425 106.0 155.047821 110.0 160.05394 78.0 171.021317 54.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXF1 PEPMASS=140.9947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_pos_QTOF_mod.mgf SEQ=*..* IONMODE=POSITIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=phosphonoacetic acid PI=N/A DATACOLLECTOR=N/A SMILES=C(C(=O)O)P(=O)(O)O INCHI=InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) INCHIAUX=XUYJLQHKOGNDPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXF1 USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXF1 SCANS=4103,4108,4113 ADDUCT=[M+H]+ EXACTMASS=139.9874 FORMULA=C2H5O5P SPLASH=splash10-006t-9500000000-bb0f401da496a06de394 MS2_EXPLAINED_INTENSITY=0.4679 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 46.967334 784.0 48.982573 202.0 62.962677 80.0 64.978385 4204.0 64.988797 162.0 66.994477 168.0 67.509453 148.0 77.985756 88.0 78.991905 100.0 80.973105 4378.0 81.628967 58.0 81.748848 80.0 81.978062 108.0 82.989293 136.0 83.382645 70.0 87.498405 120.0 90.969023 124.0 94.988792 572.0 95.996849 370.0 97.005438 168.0 97.358932 58.0 98.871429 114.0 98.947273 104.0 98.984136 24328.0 99.078316 50.0 99.301647 166.0 99.381836 66.0 99.562141 72.0 99.635147 54.0 99.855919 52.0 99.989703 286.0 100.023026 60.0 100.988124 302.0 101.082481 50.0 101.404709 60.0 103.05706 58.0 104.973585 3416.0 105.976456 82.0 106.977081 78.0 113.000146 728.0 113.971863 66.0 116.994503 2126.0 122.984018 15350.0 122.998734 78.0 123.987779 544.0 124.441185 62.0 124.988544 158.0 125.774559 58.0 131.010117 118.0 136.997116 98.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXF2 PEPMASS=168.9897 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_pos_QTOF_mod.mgf SEQ=*..* IONMODE=POSITIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=phosphoenolpyruvate PI=N/A DATACOLLECTOR=N/A SMILES=C=C(C(=O)O)OP(=O)(O)O INCHI=InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) INCHIAUX=DTBNBXWJWCWCIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXF2 USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXF2 SCANS=8292,8297,8302 ADDUCT=[M+H]+ EXACTMASS=167.9823 FORMULA=C3H5O6P SPLASH=splash10-0002-9200000000-1a6475c450ed877ddae0 MS2_EXPLAINED_INTENSITY=0.2664 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 46.967373 110.0 53.001907 82.0 62.962402 142.0 64.978226 320.0 68.012199 88.0 76.97982 110.0 78.993263 136.0 80.973018 6370.0 81.656616 72.0 81.977898 128.0 82.978867 108.0 82.988724 98.0 89.024582 114.0 94.988904 270.0 98.832832 80.0 98.984091 29134.0 99.068565 52.0 99.08168 64.0 99.167686 54.0 99.223137 56.0 99.302548 160.0 99.426834 52.0 99.598183 50.0 99.633713 64.0 99.852203 54.0 99.987946 120.0 100.029335 76.0 100.413445 52.0 100.987964 554.0 104.973641 676.0 109.064629 96.0 113.00032 258.0 116.994487 3448.0 117.999766 114.0 118.295288 56.0 122.984013 5282.0 123.032829 112.0 123.077553 68.0 123.98683 146.0 124.088348 78.0 124.627975 52.0 127.062477 86.0 131.009638 98.0 135.002838 100.0 140.994225 250.0 155.848892 50.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXF3 PEPMASS=155.0104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_pos_QTOF_mod.mgf SEQ=*..* IONMODE=POSITIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=3-phosphonopropionic acid PI=N/A DATACOLLECTOR=N/A SMILES=C(CP(=O)(O)O)C(=O)O INCHI=InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8) INCHIAUX=NLBSQHGCGGFVJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXF3 USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXF3 SCANS=4939,4944,4949,4987,4997,5002,5007 ADDUCT=[M+H]+ EXACTMASS=154.0031 FORMULA=C3H7O5P SPLASH=splash10-052b-9300000000-10463d55007dcda8871c MS2_EXPLAINED_INTENSITY=0.3225 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 55.01721 4094.0 55.026971 306.0 56.021503 100.0 62.962685 202.0 63.997326 50.0 64.977995 574.0 66.279671 62.0 73.027887 530.0 74.031533 108.0 79.02108 102.0 80.025841 90.0 80.973301 3126.0 81.977806 88.0 90.968513 62.0 90.99394 878.0 96.08139 130.0 98.984129 18776.0 98.99692 638.0 99.597748 50.0 99.683662 52.0 99.989596 114.0 100.162727 58.0 100.988266 88.0 102.737732 50.0 104.896362 50.0 106.962624 74.0 109.004827 8442.0 109.196693 132.0 109.637207 50.0 109.879211 58.0 110.007823 188.0 111.007484 70.0 113.108573 116.0 114.113976 148.0 116.994783 1326.0 117.734497 50.0 123.02018 72.0 127.016028 152.0 135.00386 56.0 136.999941 106.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXF4 PEPMASS=126.0315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_pos_QTOF_mod.mgf SEQ=*..* IONMODE=POSITIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=(2-aminoethyl)phosphonic acid PI=N/A DATACOLLECTOR=N/A SMILES=C(CP(=O)(O)O)N INCHI=InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) INCHIAUX=QQVDJLLNRSOCEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXF4 USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXF4 SCANS=1087,1092,1097,1151 ADDUCT=[M+H]+ EXACTMASS=125.0241 FORMULA=C2H8NO3P SPLASH=splash10-0002-9100000000-d6e19e9feecd96c1f87f MS2_EXPLAINED_INTENSITY=0.288 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 45.032469 68.0 46.967363 1556.0 46.97612 102.0 62.962635 456.0 64.97826 1604.0 65.413361 68.0 66.992485 90.0 78.974106 60.0 78.994044 8306.0 79.672218 70.0 79.989716 778.0 80.931396 106.0 80.973251 11296.0 81.09333 50.0 81.585564 50.0 81.981082 152.0 82.978121 168.0 86.991432 128.0 90.994356 1272.0 95.996803 94.0 97.004903 30386.0 97.132767 114.0 97.320105 356.0 97.440056 64.0 97.609096 86.0 97.629234 72.0 97.679245 84.0 97.921539 88.0 97.999803 5618.0 98.178467 52.0 98.459145 60.0 98.571091 74.0 98.947784 86.0 98.984094 38910.0 98.996276 1086.0 99.009613 100.0 99.302514 496.0 99.683563 56.0 99.872475 78.0 99.898277 54.0 99.939827 56.0 99.989803 204.0 100.241997 60.0 100.987461 232.0 106.001884 68.0 108.987022 54.0 109.004705 11114.0 109.088783 70.0 109.626854 52.0 109.947937 52.0 110.008505 238.0 111.010841 100.0 112.259674 54.0 113.970253 116.0 114.645592 114.0 115.015547 728.0 116.994518 4060.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXF5 PEPMASS=127.0155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_pos_QTOF_mod.mgf SEQ=*..* IONMODE=POSITIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=2-hydroxyethylphosphonate PI=N/A DATACOLLECTOR=N/A SMILES=C(CP(=O)(O)O)O INCHI=InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6) INCHIAUX=SEHJHHHUIGULEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXF5 USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXF5 SCANS=2600,2606,2612 ADDUCT=[M+H]+ EXACTMASS=126.0081 FORMULA=C2H7O4P SPLASH=splash10-0002-9100000000-68fabe8b11b929446943 MS2_EXPLAINED_INTENSITY=0.2065 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 46.968208 130.0 62.962367 798.0 63.664761 52.0 64.966255 90.0 64.977889 864.0 77.986938 80.0 78.994003 282.0 80.972908 6762.0 81.977765 96.0 82.989662 156.0 83.841667 52.0 90.968811 198.0 90.994512 506.0 91.997566 116.0 92.998421 120.0 95.996504 470.0 97.00484 396.0 98.968773 178.0 98.983859 29838.0 98.996239 1026.0 99.045952 78.0 99.301705 218.0 99.517639 58.0 99.815193 54.0 99.98805 286.0 100.987671 172.0 102.379234 56.0 102.932755 64.0 103.204323 60.0 109.004641 1808.0 109.024796 142.0 110.007076 222.0 111.993469 58.0 116.994071 2130.0 117.008141 110.0 117.635475 58.0 117.983826 52.0 118.996239 50.0 127.01313 84.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXF6 PEPMASS=157.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_pos_QTOF_mod.mgf SEQ=*..* IONMODE=POSITIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=fosfomycin open ring impurity A PI=N/A DATACOLLECTOR=N/A SMILES=OC(C)C(O)P(O)(O)=O INCHI=InChI=1S/C3H9O5P/c1-2(4)3(5)9(6,7)8/h2-5H,1H3,(H2,6,7,8) INCHIAUX=MXMXXUIOCREOTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXF6 USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXF6 SCANS=3350,3355,3360 ADDUCT=[M+H]+ EXACTMASS=156.0187 FORMULA=C3H9O5P SPLASH=splash10-0032-9200000000-79cfc1993cceb710bb2a MS2_EXPLAINED_INTENSITY=0.2807 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 55.017471 66.0 57.032836 276.0 64.978928 100.0 75.043767 688.0 76.046371 78.0 79.020085 176.0 80.048749 114.0 80.973047 242.0 81.980306 110.0 82.989176 296.0 97.007086 244.0 98.008408 92.0 98.98383 674.0 99.612 56.0 102.924507 84.0 109.004944 74.0 113.972795 98.0 116.993454 198.0 121.00354 228.0 122.007401 88.0 131.979767 74.0 138.945389 112.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXF7 PEPMASS=139.0155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_pos_QTOF_mod.mgf SEQ=*..* IONMODE=POSITIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=fosfomycin PI=N/A DATACOLLECTOR=N/A SMILES=O=P(C1C(C)O1)(O)O INCHI=InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6) INCHIAUX=YMDXZJFXQJVXBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXF7 USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXF7 SCANS=4235,4240,4245 ADDUCT=[M+H]+ EXACTMASS=138.0081 FORMULA=C3H7O4P SPLASH=splash10-0532-9600000000-22bf6ca8febd75417302 MS2_EXPLAINED_INTENSITY=0.3368 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 46.968178 128.0 57.032964 228.0 64.977709 170.0 78.983505 100.0 79.020907 166.0 80.973255 502.0 81.015823 98.0 81.981275 242.0 82.989071 330.0 97.005113 100.0 98.98397 1392.0 99.361801 52.0 99.99144 112.0 100.988976 104.0 109.00487 756.0 109.153824 56.0 111.020317 70.0 112.999748 86.0 113.970715 380.0 113.983734 54.0 116.995896 208.0 121.005409 318.0 122.969933 76.0 122.981888 64.0 131.981948 202.0 139.011993 80.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXF8 PEPMASS=324.1319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_pos_QTOF_mod.mgf SEQ=*..* IONMODE=POSITIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=bialaphos PI=N/A DATACOLLECTOR=N/A SMILES=O=C(NC(C)C(O)=O)C(C)NC(C(N)CCP(C)(O)=O)=O INCHI=InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20) INCHIAUX=GINJFDRNADDBIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXF8 USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXF8 SCANS=3170,3173,3178,3183,3193,3198,3203 ADDUCT=[M+H]+ EXACTMASS=323.1246 FORMULA=C11H22N3O6P SPLASH=splash10-000i-0910000000-20a63fa2ad3bddfe043b MS2_EXPLAINED_INTENSITY=0.9161 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 45.052692 76.0 55.733322 120.0 56.048784 4094.0 56.058462 454.0 56.288048 52.0 57.03503 118.0 57.051931 144.0 70.064897 110.0 78.992439 74.0 80.0478 388.0 81.010887 104.0 82.064859 1864.0 83.065706 142.0 84.068443 72.0 87.043037 96.0 87.092758 110.0 90.05464 1712.0 91.056793 92.0 94.064288 126.0 95.049328 80.0 99.090111 74.0 100.114555 104.0 102.995804 134.0 107.085342 94.0 109.075298 272.0 111.091754 80.0 112.075882 76.0 115.08601 500.0 116.092955 118.0 117.065094 102.0 118.041077 1044.0 118.942337 68.0 118.991753 52.0 119.025335 16816.0 119.077423 62.0 119.538567 68.0 119.70787 80.0 119.86853 60.0 119.887901 50.0 120.02805 680.0 120.08062 118.0 121.028648 114.0 121.041219 580.0 121.074867 94.0 121.615585 50.0 125.069443 96.0 127.068649 70.0 127.087033 236.0 131.976181 104.0 133.039459 70.0 133.096215 104.0 134.03662 138.0 134.979843 66.0 135.090179 72.0 135.388855 86.0 135.806168 88.0 135.853836 52.0 136.003586 66.0 136.020336 72.0 136.033554 76.0 136.051839 54864.0 136.066284 758.0 136.273468 62.0 136.424703 320.0 136.491013 58.0 136.58197 56.0 136.600189 66.0 136.640594 62.0 136.693527 72.0 136.738052 54.0 136.823212 96.0 136.863678 60.0 136.934735 68.0 137.035527 10208.0 137.054903 3076.0 137.071681 160.0 137.159302 54.0 137.195679 60.0 137.208145 66.0 137.248795 56.0 137.371628 66.0 137.45787 78.0 137.670685 50.0 137.815704 62.0 138.039454 746.0 138.056427 92.0 138.071045 50.0 139.086036 108.0 139.4505 64.0 140.081223 74.0 140.30127 80.0 141.064453 82.0 143.080133 176.0 144.056763 120.0 145.030502 82.0 145.041748 118.0 146.035019 84.0 146.268829 56.0 147.019958 628.0 148.053314 146.0 149.035024 682.0 150.041824 74.0 151.050339 98.0 154.040161 82.0 155.080983 132.0 157.096664 80.0 161.046249 82.0 161.09159 1506.0 161.896744 80.0 162.008316 54.0 162.067336 27626.0 162.099899 92.0 162.153717 68.0 162.305023 116.0 162.892242 74.0 162.91185 64.0 163.015869 74.0 163.070816 1814.0 164.046478 2432.0 164.071651 148.0 164.929901 74.0 165.033691 50.0 165.050552 86.0 165.972488 76.0 171.069486 320.0 172.052045 176.0 174.036942 74.0 174.068546 116.0 178.051117 86.0 181.02562 60.0 182.034512 106.0 189.077544 842.0 190.062218 4232.0 190.112625 98.0 190.214737 62.0 190.445282 82.0 190.779953 54.0 191.06408 174.0 191.08107 104.0 199.062264 126.0 200.052032 84.0 201.032196 78.0 205.073437 358.0 206.760666 58.0 207.088858 13678.0 207.195801 54.0 207.337463 62.0 207.977859 118.0 208.091495 1086.0 208.146835 72.0 208.445267 52.0 209.071854 76.0 209.090756 230.0 209.62207 52.0 210.122238 74.0 217.073722 410.0 218.056092 484.0 218.073912 106.0 219.061996 146.0 224.032928 102.0 226.063446 156.0 233.090281 90.0 235.082573 590.0 235.280182 74.0 236.088233 80.0 242.095276 84.0 242.106171 172.0 243.087095 118.0 243.109009 60.0 244.087921 86.0 253.095596 66.0 260.11463 218.0 261.408386 50.0 270.094727 132.0 271.100769 96.0 280.097076 66.0 288.112929 114.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXF9 PEPMASS=199.0366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_pos_QTOF_mod.mgf SEQ=*..* IONMODE=POSITIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=phosphonothrixin PI=N/A DATACOLLECTOR=N/A SMILES=CC(=O)C(CO)(CP(=O)(O)O)O INCHI=InChI=1S/C5H11O6P/c1-4(7)5(8,2-6)3-12(9,10)11/h6,8H,2-3H2,1H3,(H2,9,10,11) INCHIAUX=FFRZUQDLEGTSCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXF9 USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXF9 SCANS=5144,5149 ADDUCT=[M+H]+ EXACTMASS=198.0293 FORMULA=C5H11O6P SPLASH=splash10-00dj-6900000000-3e71fc5207af671da88b MS2_EXPLAINED_INTENSITY=0.6831 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 45.032917 106.0 53.038383 624.0 54.04052 70.0 55.017587 296.0 55.055046 82.0 56.05579 78.0 57.033424 504.0 59.048767 188.0 64.978216 516.0 69.033028 164.0 71.048576 2222.0 72.052444 244.0 72.863411 84.0 75.042793 84.0 78.994213 360.0 80.973143 798.0 81.01078 76.0 81.033014 430.0 82.988922 778.0 85.029132 112.0 86.998934 90.0 87.043781 1108.0 88.047806 92.0 89.058037 64.0 90.994276 98.0 93.010551 98.0 94.989477 532.0 95.996765 364.0 97.00492 1884.0 98.98396 7060.0 98.998316 108.0 99.878326 56.0 99.915924 50.0 100.4814 50.0 100.989807 108.0 102.995224 96.0 104.973453 2136.0 105.009743 462.0 105.831573 58.0 105.978111 82.0 106.989105 100.0 109.004049 362.0 109.029007 70.0 113.000152 716.0 114.994702 490.0 115.014826 202.0 116.994471 804.0 117.010398 256.0 121.00465 1058.0 122.008102 52.0 122.046059 66.0 122.983906 9706.0 123.020519 3676.0 123.165573 64.0 123.883057 60.0 123.985658 164.0 124.024742 72.0 124.988678 88.0 125.003417 108.0 125.02424 104.0 127.015945 112.0 130.531113 130.0 131.010493 88.0 133.004483 2036.0 134.009186 104.0 135.019717 266.0 136.999451 98.0 138.010864 102.0 138.595764 62.0 139.01534 1260.0 140.994659 1454.0 141.030805 186.0 145.006836 148.0 151.01579 502.0 152.016958 90.0 159.007233 88.0 160.004852 68.0 163.015184 164.0 169.02594 106.0 182.952911 94.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXFA PEPMASS=170.0213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_pos_QTOF_mod.mgf SEQ=*..* IONMODE=POSITIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=2-amino-3-phosphonopropionic acid PI=N/A DATACOLLECTOR=N/A SMILES=C(C(C(=O)O)N)P(=O)(O)O INCHI=InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) INCHIAUX=LBTABPSJONFLPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXFA USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXFA SCANS=2397,2404,2411 ADDUCT=[M+H]+ EXACTMASS=169.014 FORMULA=C3H8NO5P SPLASH=splash10-0aba-7900000000-6d878e0022e78e9ecebe MS2_EXPLAINED_INTENSITY=0.6453 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 46.028404 76.0 46.967396 102.0 64.976913 90.0 71.011398 98.0 73.02672 248.0 74.023366 950.0 75.022583 94.0 75.032013 96.0 75.959457 64.0 76.148758 64.0 78.009026 122.0 78.993964 3224.0 79.787315 50.0 79.960777 70.0 79.989299 15784.0 80.002777 78.0 80.12291 70.0 80.133827 50.0 80.313248 68.0 80.947083 68.0 80.973312 872.0 80.985313 96.0 81.993622 84.0 87.994351 982.0 88.039925 112.0 88.978981 92.0 88.98938 108.0 89.045967 56.0 90.993439 154.0 95.997113 190.0 97.004771 5606.0 97.599838 62.0 97.766792 72.0 97.829117 64.0 97.952209 52.0 97.969574 52.0 98.000276 29196.0 98.086876 54.0 98.101288 68.0 98.136276 84.0 98.200874 66.0 98.265678 80.0 98.317029 272.0 98.392632 50.0 98.468918 90.0 98.685081 50.0 98.734848 66.0 98.795166 52.0 98.818611 56.0 98.925316 78.0 98.984011 3436.0 98.999437 268.0 99.047401 70.0 99.287666 52.0 99.989685 122.0 100.004701 558.0 100.988396 102.0 104.974948 130.0 105.865143 82.0 105.888092 54.0 105.94474 60.0 106.00516 34842.0 106.135956 72.0 106.334403 182.0 106.355728 82.0 106.405266 66.0 106.707916 62.0 106.770874 66.0 106.908081 50.0 106.971413 52.0 106.990081 388.0 107.008024 942.0 107.050446 68.0 107.067116 50.0 107.080078 56.0 107.100777 64.0 107.254593 134.0 107.926003 52.0 107.993111 96.0 108.00967 92.0 108.02607 62.0 109.00412 84.0 112.848831 82.0 116.010113 664.0 116.995306 228.0 122.983536 162.0 123.045464 72.0 124.015891 31622.0 124.064888 50.0 124.164345 118.0 124.174011 54.0 124.372001 210.0 124.746498 56.0 124.850327 56.0 124.920082 52.0 125.000047 500.0 125.018548 1016.0 125.076027 56.0 125.416878 60.0 125.472984 68.0 126.003214 114.0 126.018617 88.0 134.984075 104.0 138.03064 86.0 139.727005 60.0 142.026268 100.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXFB PEPMASS=124.9998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_pos_QTOF_mod.mgf SEQ=*..* IONMODE=POSITIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=phosphonoacetaldehyde PI=N/A DATACOLLECTOR=N/A SMILES=C(C=O)P(=O)(O)O INCHI=InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6) INCHIAUX=YEMKIGUKNDOZEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXFB USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXFB SCANS=5185,5191,5197 ADDUCT=[M+H]+ EXACTMASS=123.9925 FORMULA=C2H5O4P SPLASH=splash10-0002-9000000000-b224e6918fcdc5863d04 MS2_EXPLAINED_INTENSITY=0.2097 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 45.032986 100.0 46.967161 412.0 48.983329 90.0 50.999619 104.0 60.981682 88.0 62.962256 180.0 64.977407 112.0 77.986353 146.0 78.993759 702.0 80.973008 2652.0 81.015434 98.0 81.981667 58.0 82.978218 72.0 88.977796 188.0 95.99635 744.0 97.004653 2010.0 98.009079 124.0 98.983908 12090.0 98.996583 284.0 99.988817 124.0 100.989525 76.0 106.988511 282.0 108.095406 68.0 113.972117 142.0 115.014587 74.0 116.994479 598.0 118.516342 50.0 124.999138 194.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXFC PEPMASS=97.0049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_pos_QTOF_mod.mgf SEQ=*..* IONMODE=POSITIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=methylphosphonic acid PI=N/A DATACOLLECTOR=N/A SMILES=CP(O)(O)=O INCHI=InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4) INCHIAUX=YACKEPLHDIMKIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXFC USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXFC SCANS=1680,1685,1690,1700,1706,1712 ADDUCT=[M+H]+ EXACTMASS=95.9976 FORMULA=CH5O3P SPLASH=splash10-0002-9000000000-ea9eed0013c3dee81e5a MS2_EXPLAINED_INTENSITY=0.2516 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 46.967831 3244.0 46.97686 178.0 48.983599 292.0 63.00206 120.0 64.978409 2598.0 64.98896 60.0 65.58696 58.0 69.025055 74.0 78.994012 662.0 79.996735 116.0 80.97353 182.0 81.980886 244.0 82.989197 142.0 88.992406 116.0 96.943825 66.0 96.99469 96.0 97.004881 6402.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXFD PEPMASS=112.0158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_pos_QTOF_mod.mgf SEQ=*..* IONMODE=POSITIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=(aminomethyl)phosphonic acid PI=N/A DATACOLLECTOR=N/A SMILES=C(N)P(=O)(O)O INCHI=InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5) INCHIAUX=MGRVRXRGTBOSHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXFD USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXFD SCANS=1096,1102,1107 ADDUCT=[M+H]+ EXACTMASS=111.0085 FORMULA=CH6NO3P SPLASH=splash10-0080-9000000000-0e88b2371d42630ebd13 MS2_EXPLAINED_INTENSITY=0.0 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 74.012032 118.0 76.515129 68.0 82.988596 90.0 85.520342 154.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXFE PEPMASS=168.9897 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_pos_QTOF_mod.mgf SEQ=*..* IONMODE=POSITIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=phosphonopyruvate PI=N/A DATACOLLECTOR=N/A SMILES=C(C(=O)C(=O)O)P(=O)(O)O INCHI=InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9) INCHIAUX=CHDDAVCOAOFSLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXFE USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXFE SCANS=3832,3838,3844 ADDUCT=[M+H]+ EXACTMASS=167.9823 FORMULA=C3H5O6P SPLASH=splash10-00dj-6900000000-da893ea817c3706185d2 MS2_EXPLAINED_INTENSITY=0.5738 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 46.968437 80.0 64.978203 1682.0 76.978981 92.0 78.993732 174.0 79.020279 104.0 80.973065 1200.0 81.633141 56.0 82.987629 108.0 84.042641 72.0 94.989415 432.0 95.997071 682.0 97.00561 164.0 98.983884 10416.0 98.997075 212.0 99.61087 76.0 99.883804 56.0 99.921898 74.0 99.987732 210.0 100.156845 56.0 100.988121 106.0 102.520866 68.0 104.413712 76.0 104.9736 2128.0 105.976424 104.0 106.989235 78.0 110.305725 104.0 112.999918 1388.0 116.994339 1248.0 119.923897 78.0 122.894119 86.0 122.98396 14972.0 122.998554 372.0 123.160545 62.0 123.514275 56.0 123.923927 54.0 123.987569 238.0 124.991989 90.0 128.726395 50.0 131.009688 216.0 135.002848 132.0 136.999374 82.0 140.010481 106.0 140.994396 960.0 141.162354 70.0 141.181686 54.0 142.445114 68.0 155.005081 90.0 164.016144 98.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXFF PEPMASS=322.1173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_neg_QTOF_mod.mgf SEQ=*..* IONMODE=NEGATIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=bialaphos PI=N/A DATACOLLECTOR=N/A SMILES=O=C(NC(C)C(O)=O)C(C)NC(C(N)CCP(C)(O)=O)=O INCHI=InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20) INCHIAUX=GINJFDRNADDBIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXFF USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXFF SCANS=3250,3254,3259,3269,3274,3279,3304,3309,3314,3324,3329,3339,3344,3351 ADDUCT=[M-H]- EXACTMASS=323.1246 FORMULA=C11H22N3O6P SPLASH=splash10-0019-4910000000-e1805de3a515235058ff MS2_EXPLAINED_INTENSITY=0.6887 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 45.860226 178.0 46.113865 118.0 46.158485 56.0 48.206169 114.0 52.638245 122.0 54.034752 144.0 57.709995 132.0 61.298 92.0 62.964522 188.0 63.380825 110.0 65.611015 148.0 66.034927 116.0 66.24823 106.0 68.254745 50.0 72.886246 98.0 73.041233 142.0 76.97956 764.0 76.990717 140.0 77.000069 50.0 77.303314 68.0 77.42524 66.0 77.690437 54.0 77.976906 96.0 77.98493 140.0 78.035185 108.0 78.16555 72.0 78.958203 186.0 78.983849 80.0 78.995574 830.0 79.027489 50.0 79.34996 52.0 79.464798 54.0 79.76432 54.0 79.998886 106.0 80.997856 74.0 81.995377 122.0 84.009445 110.0 84.045495 110.0 84.67038 102.0 85.027245 88.0 85.04052 80.0 87.021088 84.0 87.05656 214.0 87.215919 58.0 87.45961 130.0 87.992989 50.0 88.040482 3946.0 88.055023 144.0 88.236412 50.0 88.258461 54.0 88.282257 54.0 88.314621 50.0 88.339752 64.0 88.374063 66.0 88.444229 56.0 88.52182 120.0 88.554703 64.0 88.577148 50.0 88.621498 68.0 88.641281 80.0 89.043981 226.0 90.044724 108.0 91.24678 118.0 92.005098 166.0 92.05221 94.0 92.712196 68.0 93.011219 508.0 93.217705 104.0 93.375015 116.0 93.655838 56.0 94.006639 624.0 94.037506 122.0 94.066106 2282.0 94.447617 52.0 94.615318 50.0 94.694969 64.0 94.990372 512.0 95.008705 138.0 95.069531 386.0 95.210693 68.0 95.492981 144.0 96.067741 122.0 96.081413 168.0 96.232002 56.0 97.039959 142.0 98.024655 538.0 98.039345 126.0 98.060314 274.0 98.674789 80.0 99.028248 134.0 99.058853 92.0 101.068115 70.0 101.766441 144.0 105.011337 1206.0 105.026749 74.0 105.490845 52.0 106.013516 108.0 107.026727 78.0 107.06192 82.0 108.032684 78.0 109.038803 120.0 109.076546 130.0 109.379677 144.0 110.060846 132.0 111.057631 100.0 111.094169 134.0 112.039513 96.0 112.077026 114.0 113.070892 112.0 114.019242 136.0 115.060966 50.0 115.087528 816.0 115.163506 50.0 115.600746 52.0 115.997284 78.0 116.027191 184.0 116.084236 80.0 116.092711 236.0 116.5 70.0 117.342667 104.0 118.006729 116.0 119.026449 128.0 120.022808 200.0 121.263985 76.0 122.036369 88.0 123.056429 104.0 123.980156 156.0 124.041031 80.0 125.070484 180.0 126.076393 134.0 127.006805 94.0 127.05104 106.0 128.028606 112.0 129.064575 74.0 130.034256 108.0 130.04233 182.0 130.339539 70.0 131.026201 232.0 132.021806 628.0 132.303955 78.0 132.739746 78.0 133.030838 98.0 133.546051 68.0 133.945206 96.0 134.03764 4258.0 134.548019 74.0 134.676956 68.0 134.702759 54.0 134.878799 146.0 134.892365 82.0 134.933594 52.0 135.018674 114.0 135.02272 86.0 135.040602 456.0 135.056046 118.0 135.086655 56.0 135.802948 58.0 136.024765 136.0 136.039841 102.0 136.054281 318.0 136.197433 54.0 136.903091 60.0 137.05777 130.0 137.072212 208.0 137.363022 54.0 137.55835 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52.0 162.594711 60.0 162.663376 66.0 163.0167 142.0 163.032601 74.0 163.042587 156.0 163.070445 204.0 163.085846 64.0 163.171631 90.0 163.308044 94.0 164.049444 134.0 165.102465 226.0 166.104385 182.0 167.171585 72.0 169.061914 132.0 170.0363 250.0 170.442169 50.0 171.029922 90.0 171.042679 112.0 171.070938 74.0 172.052973 1514.0 172.071274 144.0 172.109879 164.0 172.414322 72.0 172.514145 58.0 172.530273 68.0 172.715698 76.0 172.837204 52.0 173.056713 384.0 173.151291 50.0 173.293839 60.0 173.37735 50.0 173.939804 52.0 174.069717 72.0 174.287216 64.0 174.972427 50.0 175.061356 120.0 175.527649 58.0 177.04068 98.0 178.020035 74.0 179.059285 890.0 179.466599 116.0 180.042961 766.0 180.062679 196.0 180.087112 82.0 180.283249 58.0 180.316498 66.0 180.589157 52.0 180.622742 66.0 181.045415 172.0 182.1306 84.0 183.11229 100.0 184.050812 132.0 184.108811 116.0 184.270859 68.0 184.95134 112.0 187.063399 194.0 187.081726 110.0 188.04917 164.0 189.050783 142.0 189.079796 1804.0 189.472656 58.0 189.654922 56.0 189.678741 50.0 189.755539 74.0 189.835815 58.0 189.94458 52.0 189.977142 50.0 190.026622 190.0 190.044233 102.0 190.064845 272.0 190.084756 230.0 190.098801 98.0 191.066742 110.0 191.08408 150.0 192.042938 100.0 192.088638 86.0 193.073074 70.0 194.011978 84.0 197.046371 114.0 200.139766 128.0 200.506058 108.0 201.078644 84.0 202.050201 80.0 203.056836 112.0 205.074751 430.0 205.249893 52.0 205.943558 74.0 206.07845 126.0 206.963089 92.0 207.090753 342.0 207.161835 58.0 207.722198 66.0 208.093328 98.0 208.107074 128.0 209.093781 210.0 215.059863 184.0 216.043155 486.0 216.063152 130.0 216.098526 64.0 216.34816 54.0 216.456299 64.0 216.955322 60.0 217.047411 340.0 217.064835 84.0 217.074522 90.0 217.110633 162.0 217.46759 56.0 218.078783 116.0 218.109268 76.0 225.849823 134.0 232.084764 112.0 233.06912 432.0 233.082794 128.0 233.093536 80.0 233.104065 56.0 233.143616 62.0 233.482086 58.0 233.878937 76.0 234.011002 62.0 234.072639 88.0 235.082474 86.0 235.097458 72.0 242.110217 118.0 243.090101 108.0 244.095917 92.0 250.090012 126.0 250.096907 220.0 251.0625 134.0 251.081197 130.0 251.10498 132.0 252.081619 104.0 258.105225 68.0 260.117748 200.0 261.107178 80.0 261.117462 78.0 268.090393 100.0 277.939697 118.0 278.127051 462.0 279.130645 216.0 279.184753 60.0 279.192993 52.0 287.086121 102.0 287.099316 118.0 322.114802 164.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXFG PEPMASS=110.0013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_neg_QTOF_mod.mgf SEQ=*..* IONMODE=NEGATIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=(aminomethyl)phosphonic acid PI=N/A DATACOLLECTOR=N/A SMILES=C(N)P(=O)(O)O INCHI=InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5) INCHIAUX=MGRVRXRGTBOSHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXFG USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXFG SCANS=1097,1102,1107 ADDUCT=[M-H]- EXACTMASS=111.0085 FORMULA=CH6NO3P SPLASH=splash10-01t9-9000000000-bc797a8651ba0c05ddb6 MS2_EXPLAINED_INTENSITY=0.7995 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 62.874107 54.0 62.964347 1646.0 63.165928 80.0 63.1819 64.0 63.190453 54.0 64.132782 138.0 64.978943 118.0 73.206757 80.0 73.263031 184.0 78.95877 3018.0 78.974373 90.0 79.215485 50.0 79.429863 70.0 79.918907 58.0 79.96841 130.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXFH PEPMASS=166.9751 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_neg_QTOF_mod.mgf SEQ=*..* IONMODE=NEGATIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=phosphonopyruvate PI=N/A DATACOLLECTOR=N/A SMILES=C(C(=O)C(=O)O)P(=O)(O)O INCHI=InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9) INCHIAUX=CHDDAVCOAOFSLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXFH USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXFH SCANS=5850,5855,5860 ADDUCT=[M-H]- EXACTMASS=167.9823 FORMULA=C3H5O6P SPLASH=splash10-004i-9000000000-692207f878bd84e801df MS2_EXPLAINED_INTENSITY=0.8306 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 49.559536 156.0 52.151253 122.0 62.964195 98.0 66.187721 56.0 76.980451 476.0 78.959109 4952.0 78.983513 82.0 79.083481 60.0 79.158813 54.0 79.176178 72.0 79.245735 82.0 79.372323 62.0 79.415184 50.0 79.570923 70.0 79.621078 70.0 79.640175 58.0 79.703369 54.0 80.964043 94.0 94.990379 74.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXFI PEPMASS=166.9751 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_neg_QTOF_mod.mgf SEQ=*..* IONMODE=NEGATIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=phosphoenolpyruvate PI=N/A DATACOLLECTOR=N/A SMILES=C=C(C(=O)O)OP(=O)(O)O INCHI=InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) INCHIAUX=DTBNBXWJWCWCIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXFI USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXFI SCANS=10201,10206,10213,10219,10229,10239,10247,10263,10268,10280,10296,10302,10322,10330,10336,10341,10346,10351,10358 ADDUCT=[M-H]- EXACTMASS=167.9823 FORMULA=C3H5O6P SPLASH=splash10-004i-9000000000-64ddbd1021081e12d6a2 MS2_EXPLAINED_INTENSITY=0.6315 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 45.279259 108.0 45.439846 100.0 45.727108 118.0 46.74284 74.0 47.013763 96.0 48.206398 76.0 48.488007 128.0 48.547203 90.0 48.929718 196.0 48.964684 132.0 48.989117 50.0 49.552029 150.0 50.087166 132.0 50.231525 92.0 50.630112 56.0 50.685764 52.0 51.742008 80.0 52.042896 118.0 52.15699 154.0 52.781338 54.0 52.925201 68.0 53.384396 50.0 53.613052 92.0 54.561165 126.0 55.328114 140.0 56.106167 118.0 56.215263 106.0 56.260242 78.0 56.347553 80.0 56.429966 110.0 57.367901 112.0 57.378494 64.0 57.4967 172.0 58.308819 118.0 58.374828 104.0 59.015854 132.0 59.050644 94.0 59.788017 182.0 59.966866 92.0 60.387882 118.0 60.589214 104.0 60.814632 146.0 61.936131 54.0 62.302612 116.0 62.394585 72.0 62.620106 124.0 62.964775 180.0 63.119434 52.0 63.489636 90.0 63.65197 112.0 63.674828 134.0 64.126312 162.0 64.347542 102.0 66.541336 56.0 66.550621 62.0 66.588608 56.0 66.671051 158.0 66.797905 110.0 67.268181 118.0 67.606323 82.0 67.629044 150.0 67.739014 60.0 68.373657 172.0 68.484299 136.0 69.520851 70.0 69.552711 146.0 69.843384 94.0 70.62085 126.0 71.042435 66.0 71.941383 104.0 72.287781 136.0 72.735809 170.0 73.041382 94.0 73.181 80.0 73.827103 94.0 74.343552 78.0 75.583321 112.0 76.517288 68.0 76.536507 82.0 76.607826 150.0 76.979279 96.0 77.180206 156.0 77.536629 180.0 77.56002 122.0 77.806618 72.0 78.021301 134.0 78.085106 122.0 78.743034 56.0 78.764946 108.0 78.83474 106.0 78.851303 80.0 78.863968 194.0 78.883812 50.0 78.892014 138.0 78.909197 142.0 78.919891 58.0 78.92661 66.0 78.940672 104.0 78.959152 33044.0 78.970215 710.0 78.982826 176.0 79.001419 52.0 79.012224 78.0 79.02474 78.0 79.044755 66.0 79.075514 98.0 79.093658 78.0 79.111326 106.0 79.123324 134.0 79.142986 76.0 79.152634 62.0 79.16378 178.0 79.17877 120.0 79.188484 64.0 79.194462 70.0 79.206537 156.0 79.219118 86.0 79.227303 116.0 79.245079 160.0 79.253593 78.0 79.26323 106.0 79.275043 82.0 79.286213 100.0 79.295873 128.0 79.307384 82.0 79.317571 100.0 79.333682 70.0 79.350391 110.0 79.366536 102.0 79.381553 98.0 79.389938 62.0 79.398629 84.0 79.411851 124.0 79.42991 122.0 79.441014 96.0 79.458281 114.0 79.473236 172.0 79.486684 74.0 79.508116 112.0 79.522805 68.0 79.534219 132.0 79.546005 50.0 79.559996 112.0 79.57204 88.0 79.584065 108.0 79.612999 94.0 79.623345 106.0 79.632742 98.0 79.649662 84.0 79.669228 64.0 79.692864 68.0 79.705063 54.0 79.731018 66.0 79.749931 58.0 79.758192 112.0 79.785551 88.0 79.799106 78.0 79.8204 68.0 79.870364 62.0 79.90062 54.0 79.911486 78.0 79.942162 66.0 79.963715 264.0 79.979015 92.0 80.001213 62.0 80.045509 62.0 80.052835 92.0 80.094601 78.0 80.132008 72.0 80.15612 58.0 80.165199 60.0 80.180122 56.0 80.275858 68.0 80.283979 64.0 80.29538 50.0 80.426239 56.0 80.435097 72.0 80.532552 54.0 80.541969 96.0 80.9456 54.0 80.963297 508.0 80.976822 58.0 80.999031 56.0 81.017479 72.0 81.076797 62.0 81.087906 56.0 81.490486 60.0 81.513054 50.0 81.528229 56.0 82.408134 54.0 82.686607 50.0 82.786606 62.0 84.430168 50.0 85.308167 66.0 87.008817 268.0 88.128693 54.0 96.969565 658.0 97.161201 64.0 97.279137 60.0 97.454559 70.0 97.471405 54.0 98.974814 126.0 128.821594 72.0 148.965407 96.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXFJ PEPMASS=122.9853 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_neg_QTOF_mod.mgf SEQ=*..* IONMODE=NEGATIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=phosphonoacetaldehyde PI=N/A DATACOLLECTOR=N/A SMILES=C(C=O)P(=O)(O)O INCHI=InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6) INCHIAUX=YEMKIGUKNDOZEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXFJ USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXFJ SCANS=4893,4898 ADDUCT=[M-H]- EXACTMASS=123.9925 FORMULA=C2H5O4P SPLASH=splash10-004i-9000000000-d4c4f7967ef315baec6a MS2_EXPLAINED_INTENSITY=0.9134 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 62.96422 818.0 62.975414 70.0 63.214874 50.0 78.893524 54.0 78.958649 9794.0 79.211168 86.0 79.335846 52.0 79.353004 54.0 79.385262 52.0 79.395569 54.0 79.426094 88.0 79.722687 50.0 79.735718 68.0 80.052544 56.0 80.963323 222.0 81.02803 50.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXFK PEPMASS=168.0067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_neg_QTOF_mod.mgf SEQ=*..* IONMODE=NEGATIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=2-amino-3-phosphonopropionic acid PI=N/A DATACOLLECTOR=N/A SMILES=C(C(C(=O)O)N)P(=O)(O)O INCHI=InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) INCHIAUX=LBTABPSJONFLPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXFK USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXFK SCANS=2524,2532,2536,2542,2547,2553,2560,2568,2573,2581,2585,2595,2599,2605,2613,2619,2628,2656 ADDUCT=[M-H]- EXACTMASS=169.014 FORMULA=C3H8NO5P SPLASH=splash10-004i-9000000000-a6855d5cc859d72e15fb MS2_EXPLAINED_INTENSITY=0.8222 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 45.227406 124.0 45.39373 126.0 46.488613 64.0 47.252693 98.0 51.034863 150.0 51.843372 52.0 52.489765 112.0 53.00211 82.0 53.165501 114.0 53.367126 78.0 54.262085 130.0 54.620281 170.0 55.92268 186.0 56.642281 106.0 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72.0 78.447716 72.0 78.457428 62.0 78.488729 72.0 78.511322 70.0 78.520546 60.0 78.560234 64.0 78.570168 118.0 78.58435 80.0 78.628562 60.0 78.657951 86.0 78.712585 100.0 78.81636 72.0 78.830772 54.0 78.87352 124.0 78.898621 104.0 78.919838 76.0 78.959088 16164.0 78.979739 258.0 79.050766 68.0 79.062137 84.0 79.144325 56.0 79.201759 52.0 79.213223 74.0 79.22731 50.0 79.241646 68.0 79.253639 62.0 79.263306 54.0 79.2798 50.0 79.305077 62.0 79.314621 72.0 79.341511 68.0 79.371109 82.0 79.39138 64.0 79.412186 50.0 79.422722 74.0 79.454671 82.0 79.469307 54.0 79.48336 64.0 79.498749 52.0 79.535106 74.0 79.55513 50.0 79.567047 52.0 79.580425 62.0 79.588611 88.0 79.69989 54.0 79.78434 54.0 79.966868 176.0 79.979058 180.0 79.999123 130.0 80.121452 50.0 80.158112 60.0 80.963286 422.0 80.975227 144.0 81.61911 54.0 88.979209 132.0 93.982288 180.0 94.991531 168.0 95.308464 60.0 106.006416 274.0 106.990747 262.0 108.755211 92.0 132.968489 184.0 149.996121 214.0 151.001175 88.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXFL PEPMASS=155.0115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_neg_QTOF_mod.mgf SEQ=*..* IONMODE=NEGATIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=fosfomycin open ring impurity A PI=N/A DATACOLLECTOR=N/A SMILES=OC(C)C(O)P(O)(O)=O INCHI=InChI=1S/C3H9O5P/c1-2(4)3(5)9(6,7)8/h2-5H,1H3,(H2,6,7,8) INCHIAUX=MXMXXUIOCREOTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXFL USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXFL SCANS=3790,3795,3800 ADDUCT=[M-H]- EXACTMASS=156.0187 FORMULA=C3H9O5P SPLASH=splash10-03di-9000000000-3c53631d3d4326eab342 MS2_EXPLAINED_INTENSITY=0.8049 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 62.846088 58.0 62.93417 158.0 62.964404 2828.0 63.079945 58.0 63.164318 60.0 63.221615 54.0 78.958389 118.0 80.973454 274.0 81.09655 52.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXFM PEPMASS=137.0009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_neg_QTOF_mod.mgf SEQ=*..* IONMODE=NEGATIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=fosfomycin PI=N/A DATACOLLECTOR=N/A SMILES=O=P(C1C(C)O1)(O)O INCHI=InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6) INCHIAUX=YMDXZJFXQJVXBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXFM USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXFM SCANS=4858,4863,4869,4892,4930,4942,4968,4974 ADDUCT=[M-H]- EXACTMASS=138.0081 FORMULA=C3H7O4P SPLASH=splash10-004i-9000000000-a27ec3b9722e63ed75c8 MS2_EXPLAINED_INTENSITY=0.7686 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 45.415638 50.0 45.594669 62.0 46.001534 102.0 46.174217 122.0 46.67049 116.0 47.538837 148.0 48.749306 128.0 49.859226 160.0 49.937912 164.0 49.99971 158.0 51.189636 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79.63638 72.0 79.653641 58.0 79.671297 82.0 79.698425 56.0 79.72303 54.0 79.733185 54.0 79.759637 76.0 79.783554 50.0 79.799464 68.0 79.828865 60.0 79.872978 78.0 79.902924 88.0 79.91803 66.0 79.966691 412.0 79.997032 58.0 80.012718 76.0 80.039452 60.0 80.047852 86.0 80.235687 54.0 80.275337 70.0 80.429085 78.0 80.475655 76.0 80.65197 56.0 80.963335 298.0 80.974906 2112.0 81.257341 68.0 81.340652 64.0 81.462494 54.0 81.473022 56.0 81.536613 64.0 81.909576 56.0 82.97857 140.0 83.327087 152.0 86.152336 58.0 90.996001 276.0 93.033379 76.0 93.98114 78.0 95.285339 82.0 106.99353 96.0 107.321587 56.0 108.103905 58.0 108.969834 262.0 116.44915 60.0 136.999397 90.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXFN PEPMASS=138.9802 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_neg_QTOF_mod.mgf SEQ=*..* IONMODE=NEGATIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=phosphonoacetic acid PI=N/A DATACOLLECTOR=N/A 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79.846003 60.0 79.8628 68.0 79.889824 84.0 79.914703 74.0 79.925572 60.0 79.966652 536.0 79.983704 56.0 80.001862 50.0 80.041206 98.0 80.051277 52.0 80.065277 52.0 80.089858 56.0 80.135086 56.0 80.145042 58.0 80.158936 74.0 80.169907 50.0 80.203819 96.0 80.213777 102.0 80.257515 54.0 80.270296 98.0 80.281311 54.0 80.290739 138.0 80.379555 64.0 80.410225 66.0 80.433426 58.0 80.454079 62.0 80.469688 56.0 80.501839 58.0 80.525116 58.0 80.54454 50.0 80.619989 86.0 80.633507 58.0 80.672399 72.0 80.778435 56.0 80.802597 56.0 80.830109 50.0 80.963586 292.0 81.018127 76.0 81.285767 56.0 81.495316 52.0 81.559258 52.0 81.63472 56.0 81.934196 58.0 83.409035 52.0 83.954765 58.0 84.122742 68.0 84.634811 116.0 94.883865 104.0 94.964043 66.0 94.989855 716.0 95.19368 60.0 95.405197 64.0 95.475327 64.0 95.53511 50.0 95.684174 58.0 95.71315 68.0 95.996117 66.0 96.970505 126.0 138.979095 72.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXFO PEPMASS=125.0009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID 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79.636024 50.0 79.642088 66.0 79.669075 58.0 79.683876 62.0 79.71053 56.0 79.724487 54.0 79.734375 80.0 79.748168 64.0 79.757843 56.0 79.77664 92.0 79.792244 122.0 79.805491 60.0 79.849846 52.0 79.875099 54.0 79.910515 50.0 79.941956 54.0 79.966582 598.0 80.023788 94.0 80.090736 60.0 80.200539 54.0 80.297198 64.0 80.343361 68.0 80.364304 52.0 80.379402 64.0 80.60038 56.0 80.691055 50.0 80.745506 58.0 80.79113 74.0 80.885696 62.0 80.963217 480.0 81.267357 80.0 81.472404 66.0 81.64019 52.0 82.397659 58.0 83.202263 66.0 93.981792 132.0 94.990187 372.0 95.246574 66.0 95.642715 60.0 96.137581 64.0 106.897224 50.0 106.988403 128.0 108.991837 122.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXFP PEPMASS=168.0067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_neg_QTOF_mod.mgf SEQ=*..* IONMODE=NEGATIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=glyphosate PI=N/A DATACOLLECTOR=N/A SMILES=C(C(=O)O)NCP(=O)(O)O INCHI=InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9) INCHIAUX=XDDAORKBJWWYJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXFP USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXFP SCANS=3071,3076,3151 ADDUCT=[M-H]- EXACTMASS=169.014 FORMULA=C3H8NO5P SPLASH=splash10-03fr-9000000000-16022f89e3da8dd035d4 MS2_EXPLAINED_INTENSITY=0.9202 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 50.343029 166.0 54.674465 68.0 62.646694 70.0 62.936497 120.0 62.964208 10640.0 63.344501 60.0 63.365433 62.0 63.476898 82.0 63.670567 50.0 63.744919 56.0 64.52916 54.0 64.968452 148.0 76.980347 96.0 77.971527 124.0 78.958916 7324.0 78.989021 108.0 79.197464 58.0 79.24958 66.0 79.329094 50.0 79.354164 54.0 79.370697 54.0 79.966946 558.0 80.502464 70.0 80.974885 1108.0 81.971375 98.0 93.982581 490.0 110.00206 502.0 111.597496 54.0 124.018631 124.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXFQ PEPMASS=152.9958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_neg_QTOF_mod.mgf SEQ=*..* IONMODE=NEGATIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=3-phosphonopropionic acid PI=N/A DATACOLLECTOR=N/A SMILES=C(CP(=O)(O)O)C(=O)O INCHI=InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8) INCHIAUX=NLBSQHGCGGFVJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXFQ USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXFQ SCANS=5496,5502,5508,5521,5543,5549,5572,5584,5596,5599,5639,5661 ADDUCT=[M-H]- EXACTMASS=154.0031 FORMULA=C3H7O5P SPLASH=splash10-03fr-9000000000-11b26f52e2eb544f3aa6 MS2_EXPLAINED_INTENSITY=0.7808 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 45.562851 162.0 46.582886 88.0 47.150383 158.0 48.988893 116.0 49.037296 68.0 50.08025 92.0 52.501106 118.0 52.536747 104.0 52.901234 132.0 56.243656 118.0 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130.0 109.005864 574.0 134.98512 2202.0 135.509811 52.0 135.782959 68.0 135.988004 196.0 136.398651 54.0 136.989136 110.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXFR PEPMASS=180.0431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_neg_QTOF_mod.mgf SEQ=*..* IONMODE=NEGATIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=phosphinothricin PI=N/A DATACOLLECTOR=N/A SMILES=CP(CCC(N)C(O)=O)(O)=O INCHI=InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10) INCHIAUX=IAJOBQBIJHVGMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXFR USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXFR SCANS=2666,2672,2681,2685,2690,2705,2710,2715 ADDUCT=[M-H]- EXACTMASS=181.0503 FORMULA=C5H12NO4P SPLASH=splash10-01tl-9300000000-1e2940d2a401bfd501cf MS2_EXPLAINED_INTENSITY=0.8044 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 54.039341 92.0 56.666119 172.0 62.964164 2774.0 63.335728 60.0 63.468281 60.0 74.024315 76.0 76.979592 860.0 76.992783 116.0 77.987356 448.0 78.538277 58.0 78.959328 830.0 78.995527 668.0 79.294212 58.0 79.463654 52.0 84.045815 60.0 85.030005 1738.0 85.046364 80.0 85.186623 50.0 85.21138 50.0 86.028969 146.0 90.010452 98.0 93.011379 790.0 94.952301 84.0 94.990115 804.0 95.31472 56.0 95.359406 50.0 102.056361 356.0 102.078896 134.0 105.011673 526.0 107.027687 78.0 116.028711 392.0 117.032375 94.0 118.041774 154.0 119.027583 444.0 119.045966 132.0 120.02449 92.0 121.030823 60.0 132.022232 118.0 133.186752 136.0 134.038046 372.0 135.04056 102.0 136.05374 514.0 136.458893 62.0 136.499115 52.0 137.066879 118.0 138.054291 102.0 145.007294 108.0 163.015549 104.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXFS PEPMASS=197.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_neg_QTOF_mod.mgf SEQ=*..* IONMODE=NEGATIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=phosphonothrixin PI=N/A DATACOLLECTOR=N/A SMILES=CC(=O)C(CO)(CP(=O)(O)O)O INCHI=InChI=1S/C5H11O6P/c1-4(7)5(8,2-6)3-12(9,10)11/h6,8H,2-3H2,1H3,(H2,9,10,11) INCHIAUX=FFRZUQDLEGTSCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXFS USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXFS SCANS=5916,5923,5930,6059 ADDUCT=[M-H]- EXACTMASS=198.0293 FORMULA=C5H11O6P SPLASH=splash10-004i-9000000000-389b70a76238bb8c9274 MS2_EXPLAINED_INTENSITY=0.8441 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 45.317287 136.0 45.374565 100.0 46.330406 56.0 46.405293 112.0 46.548393 170.0 46.620041 136.0 48.881023 190.0 49.374203 84.0 51.454098 138.0 51.936531 88.0 52.252296 64.0 54.192883 136.0 54.436649 76.0 55.742371 64.0 55.899962 156.0 57.038059 82.0 57.153156 104.0 57.29443 128.0 57.547508 128.0 57.807755 126.0 58.00695 108.0 59.01399 386.0 59.440037 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79.479626 72.0 79.492276 90.0 79.50427 76.0 79.536278 90.0 79.546135 118.0 79.559586 68.0 79.57869 70.0 79.603516 54.0 79.613735 64.0 79.625969 56.0 79.664902 64.0 79.678886 90.0 79.691673 78.0 79.739328 74.0 79.771477 60.0 79.830215 52.0 79.845954 90.0 79.856468 112.0 79.89624 78.0 79.910698 76.0 79.9663 566.0 80.00293 52.0 80.064117 60.0 80.078685 72.0 80.231483 114.0 80.240761 56.0 80.455956 98.0 80.524818 50.0 80.541466 58.0 80.620125 92.0 80.643738 56.0 80.732399 70.0 80.963292 936.0 80.975365 72.0 81.211189 56.0 81.318596 68.0 82.278473 66.0 92.181381 68.0 93.985074 148.0 94.976158 82.0 94.990304 6078.0 95.451431 76.0 95.466652 58.0 95.489922 58.0 95.518143 54.0 95.542091 62.0 95.569717 54.0 95.598885 50.0 95.666527 50.0 95.810493 52.0 95.993332 110.0 96.241112 54.0 96.970125 320.0 96.992928 100.0 96.998194 118.0 97.160011 52.0 99.046051 204.0 101.024956 120.0 104.973175 76.0 118.989014 80.0 134.98494 108.0 137.003906 64.0 146.443832 50.0 147.353882 56.0 147.991196 76.0 149.002564 178.0 160.999176 74.0 162.005188 96.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXFT PEPMASS=94.9904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_neg_QTOF_mod.mgf SEQ=*..* IONMODE=NEGATIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=methylphosphonic acid PI=N/A DATACOLLECTOR=N/A SMILES=CP(O)(O)=O INCHI=InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4) INCHIAUX=YACKEPLHDIMKIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXFT USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXFT SCANS=2612,2618,2682 ADDUCT=[M-H]- EXACTMASS=95.9976 FORMULA=CH5O3P SPLASH=splash10-004i-9000000000-9e123f706b6660934c4f MS2_EXPLAINED_INTENSITY=0.8379 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 48.985221 850.0 49.052895 120.0 49.186176 50.0 49.211525 126.0 49.243782 52.0 54.045452 148.0 54.068298 140.0 57.764961 80.0 57.884422 146.0 60.632866 86.0 62.964123 5248.0 62.974781 200.0 63.016602 58.0 63.276039 68.0 63.603577 52.0 63.771717 62.0 76.954765 54.0 76.979598 2096.0 76.990837 134.0 77.40023 54.0 77.592194 120.0 78.526031 58.0 78.892311 76.0 78.903252 56.0 78.958865 20860.0 78.992577 84.0 79.042671 76.0 79.060081 60.0 79.070213 78.0 79.080261 68.0 79.108994 64.0 79.177063 68.0 79.191788 64.0 79.241692 82.0 79.279922 102.0 79.288689 66.0 79.299393 62.0 79.312904 66.0 79.331276 78.0 79.344284 90.0 79.355439 64.0 79.370964 58.0 79.389824 108.0 79.407967 78.0 79.434256 106.0 79.511894 76.0 79.53006 58.0 79.55748 50.0 79.875526 50.0 79.959884 106.0 79.968529 88.0 80.007957 50.0 80.180962 60.0 80.27198 52.0 80.473145 64.0 80.754092 68.0 80.962966 322.0 80.978149 102.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXFU PEPMASS=124.0169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=CID COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Unknown FILENAME=phosphonates_batchlibrary_neg_QTOF_mod.mgf SEQ=*..* IONMODE=NEGATIVE ORGANISM=USER-CONTRIBUTED-GNPS2 NAME=(2-aminoethyl)phosphonic acid PI=N/A DATACOLLECTOR=N/A SMILES=C(CP(=O)(O)O)N INCHI=InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) INCHIAUX=QQVDJLLNRSOCEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXFU USI=mzspec:GNPS:USER-CONTRIBUTED-GNPS2:accession:GNPS2LIB0000000EXFU SCANS=1067,1072,1077,1082,1145,1148,1155,1158,1170,1178 ADDUCT=[M-H]- EXACTMASS=125.0241 FORMULA=C2H8NO3P SPLASH=splash10-004i-9000000000-f7165b63955d0cf14852 MS2_EXPLAINED_INTENSITY=0.7726 ANALYZER=N/A INSTRUMENT_VENDOR=N/A INSTRUMENT_MODEL=N/A IONIZATION=N/A CHROMATOGRAPHY=N/A 51.795601 152.0 54.300133 110.0 59.292381 72.0 62.964426 244.0 69.857391 64.0 76.979904 126.0 77.975309 182.0 77.985023 162.0 78.645088 152.0 78.937805 56.0 78.959188 4808.0 78.975113 96.0 78.989548 80.0 79.339519 64.0 79.408318 50.0 79.426201 62.0 79.495094 68.0 79.56308 72.0 79.590538 62.0 79.640747 66.0 79.956512 68.0 79.967272 266.0 80.045128 50.0 80.066269 52.0 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