Mercurial > repos > computational-metabolomics > mspurity_dimspredictpuritysingle
diff test-data/createMSP_output_max.msp @ 0:e96082a25ff0 draft
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
| author | computational-metabolomics |
|---|---|
| date | Wed, 27 Nov 2019 13:42:05 -0500 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/createMSP_output_max.msp Wed Nov 27 13:42:05 2019 -0500 @@ -0,0 +1,2587 @@ +RECORD_TITLE: MZ:112.0507 | RT:67.6 | grpid:12 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 112.050743103027 +AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 +XCMS groupid (grpid): 12 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. +112.050880432129 565117.25 100 +126.53768157959 2499.31469726562 0.44 + +RECORD_TITLE: MZ:113.0347 | RT:83.4 | grpid:14 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301 +AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 +XCMS groupid (grpid): 14 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. +113.034782409668 13262784 100 + +RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434 +AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411 +XCMS groupid (grpid): 17 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. +116.070892333984 1847702.625 100 + +RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781 +AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 +XCMS groupid (grpid): 41 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. +130.186950683594 121726.4453125 3.06 +132.102035522461 3973065.5 100 + +RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086 +AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 +XCMS groupid (grpid): 47 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. +104.860054016113 30638.400390625 0.09 +110.028198242188 67928.296875 0.21 +110.035293579102 1441146.625 4.36 +110.559509277344 33952.66015625 0.1 +112.050506591797 73567.3125 0.22 +119.035423278809 1085099.625 3.28 +128.045852661133 75962.28125 0.23 +137.045822143555 33090892 100 +138.030548095703 43127.65234375 0.13 + +RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312 +AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 +XCMS groupid (grpid): 48 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. +110.060409545898 151747.359375 6.55 +110.071807861328 12626.90234375 0.54 +128.93376159668 2266.6416015625 0.1 +136.491333007812 2493.95458984375 0.11 +138.054901123047 2317689.75 100 +154.049453735352 5643.62890625 0.24 +159.010818481445 2415.3876953125 0.1 + +RECORD_TITLE: MZ:138.0488 | RT:126.4 | grpid:49 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422 +AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198 +XCMS groupid (grpid): 49 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. +111.032066345215 4279.24560546875 0.77 +111.038848876953 24677.09765625 4.42 +120.038902282715 18950.03125 3.39 +137.396865844727 3584.59228515625 0.64 +138.05012512207 558628.8125 100 + +RECORD_TITLE: MZ:140.0681 | RT:46.3 | grpid:51 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797 +AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 +XCMS groupid (grpid): 51 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. +114.089164733887 856653.625 10.81 +140.068130493164 7923872 100 + +RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836 +AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 +XCMS groupid (grpid): 62 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. +108.055931091309 22471.4453125 0.13 +112.465751647949 20960.951171875 0.12 +128.070281982422 32862.80078125 0.19 +144.766357421875 23252.271484375 0.13 +146.117492675781 17260586 100 + +RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188 +AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 +XCMS groupid (grpid): 63 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. +101.071250915527 3223.7529296875 0.09 +102.047164916992 3041.80541992188 0.09 +102.05525970459 4850.5537109375 0.14 +103.054618835449 224978.265625 6.62 +119.049324035645 3398717.25 100 +123.77320098877 3188.40380859375 0.09 +130.050064086914 63000.25 1.85 +130.086273193359 109294.3984375 3.22 +147.043960571289 952724 28.03 +147.112701416016 13311.6767578125 0.39 +160.07568359375 11708.4287109375 0.34 + +RECORD_TITLE: MZ:148.0426 | RT:64.6 | grpid:66 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695 +AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 +XCMS groupid (grpid): 66 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. +102.00122833252 571447.9375 28.8 +102.037757873535 37633.34765625 1.9 +102.055305480957 19940.044921875 1.01 +120.011611938477 1984001.875 100 +130.050033569336 15060.462890625 0.76 +130.086196899414 5560.50439453125 0.28 +131.053466796875 4939.97802734375 0.25 +131.089218139648 4804.13818359375 0.24 +133.019287109375 34545.609375 1.74 +134.027465820312 5199.03125 0.26 +148.042617797852 1724357.375 86.91 +157.48600769043 2885.98486328125 0.15 + +RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344 +AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 +XCMS groupid (grpid): 67 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. +104.016586303711 38437.609375 1.57 +109.031661987305 21351.47265625 0.87 +111.011131286621 2452703.75 100 +112.343109130859 2894.3193359375 0.12 +113.015518188477 4849.234375 0.2 +115.005714416504 3792.97241210938 0.15 +116.98600769043 54908.22265625 2.24 +120.011344909668 270582.1875 11.03 +121.015243530273 3457.28002929688 0.14 +121.028663635254 77434.7109375 3.16 +121.038375854492 5408.986328125 0.22 +125.026588439941 18016.30859375 0.73 +129.021530151367 75003.7578125 3.06 +131.049423217773 11337.5048828125 0.46 +132.047546386719 5366.337890625 0.22 +134.02685546875 160140.59375 6.53 +134.996459960938 50629.9765625 2.06 +140.00178527832 6121.4052734375 0.25 +149.026306152344 1669850.25 68.08 +152.037475585938 25918.962890625 1.06 +153.007186889648 12562.2216796875 0.51 +158.012786865234 17251.59375 0.7 + +RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328 +AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 +XCMS groupid (grpid): 68 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. +102.055381774902 4631614.5 28.68 +104.053237915039 16147574 100 +105.000915527344 196574.15625 1.22 +105.03719329834 273244.0625 1.69 +133.031829833984 10814390 66.97 +137.41633605957 30549.828125 0.19 +150.058288574219 1973325.5 12.22 + +RECORD_TITLE: MZ:153.0405 | RT:84.2 | grpid:72 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961 +AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 +XCMS groupid (grpid): 72 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. +108.01936340332 17292.517578125 0.21 +110.035232543945 2303313 28.45 +121.812217712402 11519.919921875 0.14 +128.04557800293 428744.46875 5.29 +135.030151367188 79630.6875 0.98 +135.805206298828 11823.5634765625 0.15 +136.01416015625 3711513 45.84 +153.040679931641 8097173.5 100 +154.024642944336 3409293.75 42.1 +168.04069519043 26535.353515625 0.33 + +RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039 +AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 +XCMS groupid (grpid): 75 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. +110.071563720703 33750932 100 +111.055366516113 157039.265625 0.47 +112.052490234375 30169.251953125 0.09 +130.063003540039 383175.625 1.14 +138.065872192383 63303.015625 0.19 +139.049819946289 71545.4921875 0.21 +156.042083740234 2323007.5 6.88 +156.076721191406 4835160 14.33 + +RECORD_TITLE: MZ:158.0924 | RT:44.1 | grpid:77 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984 +AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 +XCMS groupid (grpid): 77 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. +102.091728210449 38012.30078125 14 +110.071365356445 5420.17724609375 2 +112.079177856445 4014.5673828125 1.48 +112.087257385254 113204.078125 41.71 +116.070816040039 34744.171875 12.8 +131.929992675781 2230.50756835938 0.82 +141.065704345703 4895.40673828125 1.8 +154.506774902344 2119.57861328125 0.78 +158.092391967773 271429.09375 100 +158.154037475586 81701.859375 30.1 +158.583435058594 2426.4375 0.89 +159.076904296875 3193.85131835938 1.18 +159.090621948242 2369.67138671875 0.87 + +RECORD_TITLE: MZ:164.9301 | RT:40.2 | grpid:88 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938 +AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 +XCMS groupid (grpid): 88 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. +113.554153442383 2184.888671875 0.2 +164.930191040039 1087757.25 100 +165.09033203125 2780.28442382812 0.26 + +RECORD_TITLE: MZ:165.0545 | RT:70.6 | grpid:89 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164 +AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 +XCMS groupid (grpid): 89 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. +100.539291381836 3935.75927734375 0.04 +103.054618835449 417247.46875 4.08 +105.044906616211 40683.4765625 0.4 +107.049537658691 10046.58203125 0.1 +109.065093994141 317792.625 3.11 +118.064872741699 5888.3603515625 0.06 +119.049331665039 4706528.5 46.06 +120.057350158691 6141.52197265625 0.06 +121.064956665039 244430.125 2.39 +123.044151306152 10217871 100 +137.0595703125 230678.90625 2.26 +137.070190429688 8523.322265625 0.08 +147.043930053711 1982656.25 19.4 +160.074890136719 7089.93896484375 0.07 +164.070022583008 30664.130859375 0.3 +165.054534912109 567130.625 5.55 + +RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727 +AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 +XCMS groupid (grpid): 97 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. +107.060668945312 16450.158203125 0.28 +109.076354980469 971361 16.31 +121.661956787109 4326.87255859375 0.07 +124.087051391602 5956593 100 +125.070938110352 102573.7578125 1.72 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182.081039428711 +AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 +XCMS groupid (grpid): 114 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. +103.054618835449 198073.015625 1.2 +107.049377441406 148026.125 0.9 +108.081100463867 17804.21484375 0.11 +109.065116882324 139673.46875 0.85 +118.065338134766 168543.90625 1.02 +119.049339294434 5599575.5 34 +121.064888000488 195145.625 1.18 +123.044204711914 7696469 46.73 +136.075637817383 16471685 100 +137.059722900391 100486.8125 0.61 +141.053939819336 10540.8369140625 0.06 +147.0439453125 2737939.75 16.62 +164.070251464844 15925.1796875 0.1 +165.054565429688 5599976 34 +182.081069946289 506954.8125 3.08 + +RECORD_TITLE: MZ:189.1232 | RT:49.2 | grpid:127 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891 +AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 +XCMS groupid (grpid): 127 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. +115.086784362793 8240.8359375 2.82 +116.070785522461 66374.9765625 22.72 +118.086532592773 292157.0625 100 +130.086364746094 7183.04931640625 2.46 +143.118041992188 74548.171875 25.52 +144.112991333008 34779.625 11.9 +158.09309387207 4647.126953125 1.59 +172.108306884766 6683.4912109375 2.29 +183.845306396484 3709.67822265625 1.27 +189.123382568359 82376.6484375 28.2 +189.135848999023 52375.484375 17.93 + +RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391 +AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 +XCMS groupid (grpid): 131 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. +102.055397033691 6061.30029296875 0.19 +111.853385925293 4386.8701171875 0.14 +115.874839782715 4441.072265625 0.14 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MZ:194.0325 | RT:45.4 | grpid:136 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281 +AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 +XCMS groupid (grpid): 136 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. +103.315864562988 2078.95581054688 54.54 +158.081451416016 3618.328125 94.92 +194.032531738281 3812.11279296875 100 + +RECORD_TITLE: MZ:200.0405 | RT:44.1 | grpid:143 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172 +AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 +XCMS groupid (grpid): 143 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. +112.010238647461 2995.43188476562 0.14 +117.042633056641 5056.5439453125 0.24 +117.987663269043 71179.4375 3.38 +123.095741271973 2928.32397460938 0.14 +127.032501220703 4841.11767578125 0.23 +132.053314208984 40222.88671875 1.91 +140.045013427734 2847.90087890625 0.14 +140.994918823242 43853.734375 2.08 +154.035140991211 12319.0732421875 0.58 +182.029663085938 4039.810546875 0.19 +183.013336181641 3542.32104492188 0.17 +200.040573120117 2105842.25 100 + +RECORD_TITLE: MZ:203.1388 | RT:72.2 | grpid:150 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 203.138793945312 +AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 +XCMS groupid (grpid): 150 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. +110.816787719727 6078.2109375 1.77 +110.913383483887 5809.0341796875 1.69 +116.07071685791 9309.0751953125 2.71 +132.101974487305 343618 100 +140.107208251953 25047.279296875 7.29 +157.133499145508 110757.7578125 32.23 +161.096633911133 10988.53515625 3.2 +203.110626220703 8525.052734375 2.48 +203.137939453125 117729.3359375 34.26 +211.507141113281 6815.84912109375 1.98 + +RECORD_TITLE: MZ:204.1228 | RT:56.9 | grpid:152 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164 +AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052 +XCMS groupid (grpid): 152 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. +103.039604187012 44728.91015625 0.48 +103.384941101074 28550.306640625 0.31 +113.250282287598 26210.8046875 0.28 +117.074279785156 42779.11328125 0.46 +126.05517578125 106649.859375 1.14 +129.07829284668 98631.4765625 1.06 +144.090408325195 25124.802734375 0.27 +144.101928710938 1344056.125 14.39 +145.049514770508 4096653.75 43.86 +173.963897705078 26845.693359375 0.29 +204.123001098633 9339472 100 + +RECORD_TITLE: MZ:207.0141 | RT:41.8 | grpid:158 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 207.014144897461 +AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 +XCMS groupid (grpid): 158 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. +102.055213928223 14664.9248046875 10.68 +104.992233276367 2625.12451171875 1.91 +120.00316619873 3167.53002929688 2.31 +120.065727233887 39810.953125 28.98 +125.714157104492 2278.95581054688 1.66 +125.770439147949 2413.32568359375 1.76 +130.049896240234 9405.2138671875 6.85 +145.133407592773 2169.822265625 1.58 +146.981994628906 18833.076171875 13.71 +147.985076904297 12737.52734375 9.27 +149.018768310547 3681.16088867188 2.68 +169.94026184082 2372.8515625 1.73 +177.024551391602 9060.5927734375 6.6 +189.087188720703 11364.271484375 8.27 +207.014282226562 137352.125 100 +207.034118652344 5699.5263671875 4.15 +207.052230834961 15843.6455078125 11.54 +207.098617553711 2919.48852539062 2.13 +207.174377441406 3961.92211914062 2.88 + +RECORD_TITLE: MZ:214.0642 | RT:55.4 | grpid:172 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953 +AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 +XCMS groupid (grpid): 172 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. +100.022003173828 18210.814453125 0.48 +112.021865844727 105520.359375 2.8 +112.029098510742 4534.3564453125 0.12 +127.032608032227 3771385.25 100 +129.048873901367 9994.1298828125 0.26 +137.094848632812 40517.13671875 1.07 +139.032440185547 14027.0390625 0.37 +141.000549316406 32761.166015625 0.87 +141.048263549805 10484.16796875 0.28 +158.02702331543 16497.7265625 0.44 +170.074661254883 55442.0390625 1.47 +197.064270019531 5371.8564453125 0.14 +197.093124389648 3679.029296875 0.1 +214.064468383789 307880.84375 8.16 + +RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 218.138458251953 +AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544 +XCMS groupid (grpid): 180 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. +134.753372192383 3845.90234375 0.73 +144.101928710938 78533.609375 14.94 +159.065155029297 285395.5 54.31 +175.136749267578 3432.48364257812 0.65 +210.694976806641 3835.62744140625 0.73 +218.07666015625 8092.6728515625 1.54 +218.138702392578 525536.25 100 + +RECORD_TITLE: MZ:219.1337 | RT:83.6 | grpid:182 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 219.133697509766 +AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 +XCMS groupid (grpid): 182 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. +105.063270568848 4203.001953125 0.18 +110.096893310547 4522.54443359375 0.19 +112.11270904541 5338.60205078125 0.23 +116.986259460449 5649.759765625 0.24 +117.06591796875 4515.78662109375 0.19 +126.091438293457 20249.6015625 0.86 +128.107208251953 120659.59375 5.12 +132.101974487305 2357033.25 100 +133.10124206543 5141.18505859375 0.22 +155.117614746094 24253.45703125 1.03 +172.097229003906 28655.04296875 1.22 +173.128463745117 1074516.375 45.59 +201.123107910156 142628.015625 6.05 +203.142913818359 105523.640625 4.48 +219.134048461914 212437.609375 9.01 +219.174209594727 327119.375 13.88 +222.249847412109 3721.74389648438 0.16 + +RECORD_TITLE: MZ:227.1135 | RT:47.1 | grpid:199 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 227.113540649414 +AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156 +XCMS groupid (grpid): 199 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. +110.071632385254 4015777.25 100 +112.087242126465 22876.357421875 0.57 +116.062522888184 5434.8310546875 0.14 +116.070861816406 226792.078125 5.65 +122.071510314941 580428.625 14.45 +128.032089233398 74231.078125 1.85 +136.086791992188 32750.228515625 0.82 +138.06608581543 28351.646484375 0.71 +139.05094909668 6357.27099609375 0.16 +146.071029663086 81610.0078125 2.03 +152.081771850586 198174.9375 4.93 +156.076812744141 1565822.625 38.99 +164.081832885742 504408.21875 12.56 +164.141479492188 5804.94580078125 0.14 +166.061492919922 7163.70751953125 0.18 +166.097686767578 10044.3232421875 0.25 +178.063537597656 5560.33203125 0.14 +180.076644897461 149616.5 3.73 +181.108612060547 344560.375 8.58 +185.092254638672 33003.75390625 0.82 +192.077011108398 102114.21875 2.54 +198.086807250977 61685.7109375 1.54 +198.102767944336 5951.31640625 0.15 +209.104507446289 41406.42578125 1.03 +210.087265014648 682425.875 16.99 +227.117202758789 149649.421875 3.73 + +RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 229.154403686523 +AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 +XCMS groupid (grpid): 205 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. +111.823776245117 3158.60302734375 0.08 +114.05517578125 133561.359375 3.56 +114.09156036377 56416.01171875 1.5 +116.070823669434 34940.0546875 0.93 +118.086433410645 152664.328125 4.07 +124.075736999512 150421.125 4.01 +126.091659545898 21493.138671875 0.57 +138.091064453125 28345.015625 0.76 +142.086212158203 1188447.125 31.7 +155.117919921875 16436.8359375 0.44 +170.080856323242 60972.6015625 1.63 +183.112701416016 201120.578125 5.36 +229.154495239258 3749332.75 100 + +RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164 +AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448 +XCMS groupid (grpid): 206 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. +103.442092895508 2566.20703125 9.14 +154.53678894043 2769.9482421875 9.87 +171.06477355957 25066.97265625 89.31 +199.904586791992 2728.13745117188 9.72 +230.13835144043 28067.6171875 100 + +RECORD_TITLE: MZ:231.1699 | RT:131.1 | grpid:209 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 231.169860839844 +AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558 +XCMS groupid (grpid): 209 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. +116.427024841309 2544.30590820312 8.85 +118.086326599121 28757.314453125 100 +134.190277099609 2779.22607421875 9.66 +185.16487121582 11899.6162109375 41.38 +231.170867919922 12690.720703125 44.13 +242.216293334961 3109.39599609375 10.81 + +RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 233.149154663086 +AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 +XCMS groupid (grpid): 214 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. +102.055374145508 86910.296875 28.65 +120.065704345703 303368.0625 100 +130.049865722656 77713.6015625 25.62 +132.102035522461 5361.0576171875 1.77 +142.122955322266 5992.06689453125 1.98 +145.37971496582 4975.8681640625 1.64 +152.107040405273 6148.76708984375 2.03 +187.143295288086 7237.05029296875 2.39 +215.139175415039 48739.20703125 16.07 +233.149841308594 30125.052734375 9.93 + +RECORD_TITLE: MZ:244.9538 | RT:41.1 | grpid:234 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 244.953842163086 +AC$CHROMATOGRAPHY: RETENTION_TIME 41.0984136 +XCMS groupid (grpid): 234 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. +104.992698669434 416298.96875 100 +104.999923706055 7185.41552734375 1.73 +134.019241333008 22449.341796875 5.39 +146.019165039062 4753.09130859375 1.14 +162.95100402832 3315.03491210938 0.8 +183.394256591797 2706.86157226562 0.65 +186.912048339844 68123.859375 16.36 +186.99592590332 4615.99462890625 1.11 +204.922622680664 49536.19921875 11.9 + +RECORD_TITLE: MZ:245.0764 | RT:83.4 | grpid:235 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 245.076446533203 +AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 +XCMS groupid (grpid): 235 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. +102.847290039062 7233.47998046875 0.33 +103.039291381836 12718.3603515625 0.58 +113.034873962402 2177657.75 100 +115.039009094238 51866.30859375 2.38 +127.821929931641 6439.4697265625 0.3 +133.049758911133 79959.2890625 3.67 +183.691345214844 6732.88623046875 0.31 +245.160766601562 16266.2109375 0.75 + +RECORD_TITLE: MZ:246.1446 | RT:56.2 | grpid:238 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 246.144577026367 +AC$CHROMATOGRAPHY: RETENTION_TIME 56.1655458 +XCMS groupid (grpid): 238 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. +100.076126098633 13507.232421875 1.34 +101.071449279785 79448.5546875 7.91 +101.10791015625 12414.9365234375 1.24 +102.055488586426 7000.93603515625 0.7 +105.111312866211 3550.4013671875 0.35 +111.055686950684 4715.681640625 0.47 +112.087326049805 31429.337890625 3.13 +116.071029663086 5825.57421875 0.58 +117.074378967285 4742.4384765625 0.47 +117.10237121582 36997.4921875 3.68 +118.086387634277 61979.0078125 6.17 +127.533218383789 3126.70092773438 0.31 +129.102493286133 119557.765625 11.9 +129.113388061523 17992.248046875 1.79 +130.049987792969 894460.25 89 +130.086349487305 163269.09375 16.25 +130.096298217773 5541.70068359375 0.55 +138.091659545898 4977.36181640625 0.5 +138.102569580078 10837.1796875 1.08 +144.558670043945 3019.34936523438 0.3 +147.076416015625 1005005 100 +147.112762451172 190010.625 18.91 +156.300552368164 3563.12890625 0.35 +158.09245300293 3216.63720703125 0.32 +171.076248168945 3413.69702148438 0.34 +177.550689697266 3003.36254882812 0.3 +183.11262512207 28672.052734375 2.85 +190.794464111328 3111.716796875 0.31 +194.081283569336 3054.80810546875 0.3 +200.048919677734 17289.095703125 1.72 +211.143585205078 4624.5439453125 0.46 +214.018432617188 2903.59130859375 0.29 +228.133575439453 33692.7421875 3.35 +229.118698120117 35895.65234375 3.57 +229.154357910156 6166.2578125 0.61 +246.05500793457 10908.7216796875 1.09 +246.14274597168 40747.77734375 4.05 +246.180313110352 44600.65625 4.44 +246.202621459961 5074.580078125 0.5 +262.875 3137.12841796875 0.31 + +RECORD_TITLE: MZ:247.1286 | RT:63.1 | grpid:241 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641 +AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 +XCMS groupid (grpid): 241 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. +102.055419921875 13477.2587890625 6.38 +112.087196350098 21468.986328125 10.16 +118.086456298828 211227.515625 100 +129.102722167969 4764.44580078125 2.26 +130.049957275391 69090.96875 32.71 +130.086669921875 13241.359375 6.27 +130.097686767578 65608.203125 31.06 +130.106018066406 8941.12890625 4.23 +131.053649902344 63589.81640625 30.1 +131.089904785156 10938.1142578125 5.18 +134.044998168945 20733.888671875 9.82 +138.092834472656 2852.19946289062 1.35 +147.076293945312 64659.62109375 30.61 +147.113296508789 17257.7421875 8.17 +148.060928344727 14010.34765625 6.63 +148.080200195312 71281.28125 33.75 +148.11637878418 15297.1376953125 7.24 +155.117889404297 3927.92236328125 1.86 +155.703384399414 2784.28930664062 1.32 +160.034820556641 24992.818359375 11.83 +164.929946899414 3443.31860351562 1.63 +169.674926757812 3342.94409179688 1.58 +183.112823486328 73128.03125 34.62 +217.056488037109 13811.8203125 6.54 +229.03271484375 4092.55541992188 1.94 +229.118270874023 17113.9921875 8.1 +239.218215942383 3813.77709960938 1.81 +247.043273925781 11689.3798828125 5.53 +247.066665649414 4645.0556640625 2.2 +247.128723144531 19147.109375 9.06 +247.185501098633 4294.36669921875 2.03 + +RECORD_TITLE: MZ:249.0956 | RT:43.9 | grpid:246 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055 +AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 +XCMS groupid (grpid): 246 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. +100.417434692383 3012.53979492188 0.25 +110.071434020996 52747.71484375 4.38 +112.03719329834 1204596.875 100 +112.310897827148 3575.49780273438 0.3 +120.003074645996 4209.83837890625 0.35 +120.065299987793 4691.2216796875 0.39 +125.015129089355 3768.94604492188 0.31 +130.047882080078 4939.74560546875 0.41 +132.053253173828 159884.984375 13.27 +133.03694152832 28776.453125 2.39 +147.712509155273 3520.52807617188 0.29 +153.063125610352 8966.9013671875 0.74 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createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. +102.054862976074 2515.89672851562 15.73 +107.425888061523 3018.11962890625 18.88 +115.45637512207 3103.68212890625 19.41 +125.070823669434 12441.646484375 77.81 +132.102188110352 11508.607421875 71.97 +144.065383911133 3684.8544921875 23.05 +153.460296630859 2812.95043945312 17.59 +162.076293945312 5988.267578125 37.45 +171.07600402832 5756.02001953125 36 +181.097198486328 4367.5654296875 27.31 +199.107574462891 15989.814453125 100 +263.089477539062 2743.9130859375 17.16 + +RECORD_TITLE: MZ:265.0696 | RT:46.2 | grpid:282 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125 +AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 +XCMS groupid (grpid): 282 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. +100.917625427246 6046.6025390625 8.42 +114.893188476562 23901.982421875 33.29 +120.00350189209 50695.48046875 70.6 +120.011451721191 4107.23486328125 5.72 +120.842704772949 2651.08349609375 3.69 +128.031997680664 10692.1181640625 14.89 +132.053787231445 2915.28295898438 4.06 +132.306900024414 2790.7412109375 3.89 +150.013809204102 3940.181640625 5.49 +159.014419555664 13139.130859375 18.3 +164.029174804688 12922.8828125 18 +168.126541137695 2528.20141601562 3.52 +177.024536132812 51960.16796875 72.36 +178.974594116211 3382.53393554688 4.71 +191.040161132812 40791.80078125 56.81 +191.076614379883 12475.3291015625 17.37 +203.040481567383 12859.3427734375 17.91 +207.014724731445 71808.90625 100 +207.033813476562 5442.322265625 7.58 +207.051803588867 15503.8115234375 21.59 +218.967727661133 12146.615234375 16.92 +221.051132202148 15837.3603515625 22.05 +265.072113037109 5118.56787109375 7.13 + +RECORD_TITLE: MZ:268.9983 | RT:42.4 | grpid:298 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047 +AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 +XCMS groupid (grpid): 298 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. +104.992698669434 3048620 100 +112.89591217041 40926.08984375 1.34 +123.003486633301 4431.7578125 0.15 +130.049285888672 3339.44555664062 0.11 +135.772277832031 3055.81420898438 0.1 +146.018997192383 27313.734375 0.9 +170.042434692383 11567.099609375 0.38 +176.162475585938 3204.0498046875 0.11 +176.406677246094 3311.90942382812 0.11 +176.992874145508 4265.4697265625 0.14 +186.912292480469 32750.466796875 1.07 +186.995330810547 97608.78125 3.2 +192.990859985352 3744.81689453125 0.12 +204.922805786133 30499.603515625 1 +269.039306640625 5043.013671875 0.17 +269.111785888672 15881.720703125 0.52 + +RECORD_TITLE: MZ:271.0771 | RT:43.2 | grpid:301 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922 +AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 +XCMS groupid (grpid): 301 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| grpid:320 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 281.152526855469 +AC$CHROMATOGRAPHY: RETENTION_TIME 75.21942 +XCMS groupid (grpid): 320 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. +103.054763793945 34028.828125 3.95 +119.951507568359 2629.16333007812 0.31 +120.081024169922 861520.9375 100 +134.045181274414 4133.95068359375 0.48 +150.797470092773 2805.65991210938 0.33 +153.656585693359 2774.79541015625 0.32 +153.720336914062 3543.21435546875 0.41 +189.584426879883 3025.72802734375 0.35 +221.813919067383 2534.84301757812 0.29 +267.996520996094 2868.07666015625 0.33 + +RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125 +AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 +XCMS groupid (grpid): 329 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. +102.877166748047 11391.2080078125 0.29 +103.039733886719 70818.046875 1.77 +108.379875183105 10036.453125 0.25 +110.035354614258 195952.484375 4.91 +115.039245605469 235067.4375 5.89 +128.045989990234 15684.4697265625 0.39 +133.049682617188 278702.75 6.98 +136.014266967773 390351.4375 9.78 +153.040725708008 3993260.75 100 +154.024703979492 390008.625 9.77 +169.74462890625 11478.4873046875 0.29 +276.099914550781 12241.7314453125 0.31 +283.922821044922 10031.16015625 0.25 +301.9716796875 10684.52734375 0.27 + +RECORD_TITLE: MZ:287.0512 | RT:43.2 | grpid:332 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672 +AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 +XCMS groupid (grpid): 332 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. +111.116577148438 2635.97485351562 3.74 +113.805793762207 2529.7333984375 3.59 +127.086990356445 3527.62426757812 5 +160.03483581543 3110.06176757812 4.41 +176.903930664062 2737.58935546875 3.88 +194.251007080078 2985.20288085938 4.23 +200.040542602539 2946.06127929688 4.18 +214.034713745117 5480.310546875 7.77 +230.111846923828 3778.5263671875 5.36 +269.040222167969 2981.3544921875 4.23 +287.050201416016 70541.3828125 100 +304.021636962891 2973.06982421875 4.21 + +RECORD_TITLE: MZ:292.1975 | RT:44.8 | grpid:346 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 292.197509765625 +AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 +XCMS groupid (grpid): 346 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. +112.08748626709 146886.8125 0.82 +112.094039916992 21488.705078125 0.12 +113.071746826172 19570.8203125 0.11 +114.102615356445 20782.029296875 0.12 +115.087265014648 22572.4765625 0.13 +116.070877075195 1167010.625 6.51 +118.086471557617 17936758 100 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4.54 +174.076141357422 5431.16455078125 1.07 +174.112564086914 5989.57080078125 1.18 +182.117980957031 15173.0595703125 2.99 +184.060440063477 6674.87646484375 1.31 +194.117584228516 16448.00390625 3.24 +202.071670532227 4120.669921875 0.81 +210.112442016602 43590.50390625 8.58 +212.128082275391 145393.953125 28.62 +220.082168579102 22131.724609375 4.36 +230.138656616211 508058.0625 100 +248.149200439453 51917.765625 10.22 +258.133483886719 443114.375 87.22 +276.143981933594 392024.59375 77.16 + +RECORD_TITLE: MZ:295.1283 | RT:76.7 | grpid:353 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 295.128326416016 +AC$CHROMATOGRAPHY: RETENTION_TIME 76.72203 +XCMS groupid (grpid): 353 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. +102.055358886719 142350.5625 1.73 +103.047714233398 7654.904296875 0.09 +103.054664611816 271591.96875 3.3 +120.080993652344 8218329 100 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2589.2255859375 0.65 +116.070930480957 399363.4375 100 +120.955596923828 2879.787109375 0.72 +128.070510864258 3172.29931640625 0.79 +159.112930297852 57991.0546875 14.52 +167.08186340332 4477.3642578125 1.12 +171.076034545898 2725.41967773438 0.68 +185.092102050781 5634.4248046875 1.41 +187.108093261719 27319.478515625 6.84 +203.102722167969 98053.7265625 24.55 +213.085845947266 4722.02392578125 1.18 + +RECORD_TITLE: MZ:303.1659 | RT:61.5 | grpid:373 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688 +AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 +XCMS groupid (grpid): 373 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. +101.071395874023 18300.72265625 14.83 +110.023971557617 88799.8046875 71.98 +110.071678161621 4078.85327148438 3.31 +113.108039855957 4713.57666015625 3.82 +124.075775146484 4389.90283203125 3.56 +127.050109863281 4293.4560546875 3.48 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6236.45361328125 3.99 +143.081573486328 16498.578125 10.55 +145.061111450195 4047.91162109375 2.59 +155.11897277832 3734.548828125 2.39 +157.060852050781 18543.07421875 11.86 +159.112808227539 156353.765625 100 +161.092071533203 46908.3671875 30 +173.128387451172 70398.625 45.03 +175.071090698242 33748.87890625 21.58 +183.11262512207 4677.25048828125 2.99 +187.107650756836 12120.2392578125 7.75 +189.086807250977 20967.38671875 13.41 +193.081909179688 63796.453125 40.8 +201.123672485352 34563.19140625 22.11 +205.117584228516 26845.326171875 17.17 +208.270767211914 3350.55541992188 2.14 +255.378860473633 3034.83129882812 1.94 +276.966583251953 3468.1474609375 2.22 +304.058044433594 3342.54663085938 2.14 +304.39501953125 3399.11840820312 2.17 + +RECORD_TITLE: MZ:307.0644 | RT:83.4 | grpid:381 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266 +AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 +XCMS groupid (grpid): 381 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. +133.049545288086 5159.76806640625 0.38 +155.031463623047 6253.12939453125 0.46 +156.391296386719 3223.2578125 0.24 +174.132141113281 6437.02978515625 0.47 +175.02262878418 1363466.75 100 +193.032424926758 3446.2578125 0.25 +193.298492431641 2871.95751953125 0.21 +216.04899597168 22096.67578125 1.62 +307.064575195312 124718.9375 9.15 + +RECORD_TITLE: MZ:310.1391 | RT:64.4 | grpid:390 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094 +AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 +XCMS groupid (grpid): 390 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. +101.071449279785 48478.1953125 3.65 +102.055252075195 7670.65087890625 0.58 +107.049453735352 45553.19921875 3.43 +118.064765930176 5521.37060546875 0.42 +119.049392700195 170980.6875 12.88 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file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469 +AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 +XCMS groupid (grpid): 391 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. +102.055267333984 25959.181640625 1.56 +103.05436706543 7600.23388671875 0.46 +107.049491882324 6836.66650390625 0.41 +109.065208435059 5418.91796875 0.33 +119.049354553223 371885.4375 22.41 +120.052780151367 7634.90185546875 0.46 +121.065139770508 9486.77734375 0.57 +123.044273376465 666841.75 40.19 +130.049957275391 285675.53125 17.22 +131.053817749023 35711.140625 2.15 +136.075714111328 1659194.25 100 +137.061065673828 4383.38623046875 0.26 +137.079177856445 113667.5234375 6.85 +147.043991088867 318522.1875 19.2 +147.076293945312 62146.0859375 3.75 +148.047470092773 6516.5263671875 0.39 +148.080047607422 35857.18359375 2.16 +151.880661010742 4251.25390625 0.26 +165.054595947266 1321395.125 79.64 +166.294631958008 4826.2314453125 0.29 +182.081146240234 536583.5625 32.34 +202.086196899414 256501.421875 15.46 +202.100662231445 5722.71240234375 0.34 +208.105499267578 5755.10595703125 0.35 +212.064331054688 61784.80859375 3.72 +248.091522216797 136433.484375 8.22 +248.334350585938 4942.72265625 0.3 +250.001190185547 4457.26806640625 0.27 +275.164428710938 4258.0537109375 0.26 +290.621398925781 4374.6171875 0.26 +294.096374511719 93190.0859375 5.62 +311.131652832031 58676.25390625 3.54 + +RECORD_TITLE: MZ:313.1753 | RT:70.6 | grpid:397 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172 +AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 +XCMS groupid (grpid): 397 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. +101.525428771973 4244.95068359375 26.63 +119.048828125 4152.005859375 26.04 +123.043998718262 4032.08984375 25.29 +124.907073974609 4038.091796875 25.33 +130.359146118164 3944.45581054688 24.74 +136.075454711914 9064.216796875 56.86 +150.716735839844 4027.36254882812 25.26 +165.054809570312 15942.01171875 100 +285.324310302734 4988.541015625 31.29 +313.157501220703 6084.83349609375 38.17 +329.386474609375 3902.72241210938 24.48 + +RECORD_TITLE: MZ:317.1815 | RT:69.2 | grpid:407 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 317.181549072266 +AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 +XCMS groupid (grpid): 407 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. +100.000617980957 2764.93823242188 1.39 +101.071342468262 52776.33203125 26.46 +110.060340881348 24591.759765625 12.33 +116.03458404541 7157.07080078125 3.59 +118.086532592773 152523.0625 76.46 +125.355590820312 2952.05908203125 1.48 +127.08674621582 14919.6650390625 7.48 +129.065933227539 16939.873046875 8.49 +129.10237121582 7230.80224609375 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Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. +102.055389404297 43917.640625 27.43 +116.071266174316 3441.60864257812 2.15 +120.066108703613 6721.34130859375 4.2 +130.049896240234 44563.1484375 27.84 +140.071151733398 4148.013671875 2.59 +140.829498291016 3129.73681640625 1.96 +148.060455322266 145551.5625 90.92 +157.133605957031 146843.640625 91.73 +157.146484375 5521.52978515625 3.45 +171.14924621582 160079.421875 100 +184.060195922852 4940.064453125 3.09 +185.09196472168 5715.46435546875 3.57 +185.128387451172 36109.0546875 22.56 +199.144058227539 17213.208984375 10.75 +201.087432861328 12005.2353515625 7.5 +203.150924682617 6211.09521484375 3.88 +219.097793579102 77444.078125 48.38 +227.102386474609 3936.34204101562 2.46 +233.113830566406 20265.533203125 12.66 +298.115844726562 3825.31762695312 2.39 +332.199829101562 3429.04418945312 2.14 + +RECORD_TITLE: MZ:334.1393 | RT:121.6 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6.53 +142.122497558594 13916.052734375 5.82 +143.118209838867 4314.509765625 1.81 +148.060516357422 5441.0029296875 2.28 +152.107116699219 3751.466796875 1.57 +170.118240356445 7807.0615234375 3.27 +185.091690063477 8135.95751953125 3.4 +187.144073486328 89444.8828125 37.43 +197.12907409668 16842.912109375 7.05 +213.086547851562 81395.3359375 34.06 +215.138931274414 238945.421875 100 +231.097518920898 133114.140625 55.71 +231.119110107422 6252.3779296875 2.62 +231.143371582031 3239.9208984375 1.36 +242.328903198242 3181.13891601562 1.33 +243.133941650391 51009.54296875 21.35 +249.107604980469 10863.931640625 4.55 + +RECORD_TITLE: MZ:363.1544 | RT:69.7 | grpid:518 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 363.154388427734 +AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 +XCMS groupid (grpid): 518 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. +100.313407897949 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version:1.12.0 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. +101.072120666504 3460.662109375 2.89 +130.050003051758 23700.412109375 19.76 +143.118316650391 6467.0634765625 5.39 +147.076400756836 57435.73046875 47.89 +171.114654541016 3607.89379882812 3.01 +187.107620239258 12488.6435546875 10.41 +212.347091674805 2953.01245117188 2.46 +227.102462768555 13762.5078125 11.47 +244.129257202148 119940.1875 100 +291.886047363281 3740.046875 3.12 +299.767974853516 4064.77465820312 3.39 + +RECORD_TITLE: MZ:417.2086 | RT:77.5 | grpid:651 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 417.208648681641 +AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 +XCMS groupid (grpid): 651 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 50 +PK$PEAK: m/z int. rel.int. +101.071632385254 21183.01171875 8.79 +110.024345397949 4356.50732421875 1.81 +115.050491333008 95092.8828125 39.44 +115.058029174805 5113.0302734375 2.12 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purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. +102.055618286133 3558.69995117188 20.47 +120.081420898438 3910.62768554688 22.49 +132.10188293457 4685.72998046875 26.95 +139.996002197266 3161.169921875 18.18 +164.107666015625 5133.0185546875 29.52 +169.504211425781 3314.57250976562 19.06 +230.140182495117 3358.00244140625 19.31 +241.255187988281 3994.02172851562 22.97 +243.135986328125 4222.09765625 24.28 +339.154357910156 17388.83984375 100 +387.176788330078 4423.681640625 25.44 + +RECORD_TITLE: MZ:423.1868 | RT:84.2 | grpid:664 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703 +AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 +XCMS groupid (grpid): 664 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. +101.071411132812 46732.83203125 5.16 +102.055374145508 88983.625 9.83 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10 +PK$PEAK: m/z int. rel.int. +114.550689697266 3498.04321289062 3.12 +126.055046081543 4136.9013671875 3.69 +198.05632019043 3261.10668945312 2.91 +211.105438232422 20831.2734375 18.6 +238.933578491211 3566.369140625 3.18 +308.157409667969 49625.7265625 44.32 +308.725555419922 3355.22119140625 3 +391.194641113281 36035.12109375 32.18 +419.187896728516 22114.62890625 19.75 +436.216918945312 111983.46875 100 + +RECORD_TITLE: MZ:437.26 | RT:82.7 | grpid:705 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047 +AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 +XCMS groupid (grpid): 705 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. +132.101959228516 26250.365234375 82.02 +147.764419555664 3555.626953125 11.11 +173.128616333008 14910.4609375 46.59 +219.134216308594 19101.32421875 59.68 +237.121032714844 7274.22998046875 22.73 +241.079193115234 6411.599609375 20.03 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