Mercurial > repos > computational-metabolomics > mspurity_puritya
diff test-data/createMSP_output_av_intra.msp @ 0:56cce1a90b73 draft
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
| author | computational-metabolomics |
|---|---|
| date | Wed, 27 Nov 2019 14:26:04 -0500 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/createMSP_output_av_intra.msp Wed Nov 27 14:26:04 2019 -0500 @@ -0,0 +1,4664 @@ +RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 +AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 +XCMS groupid (grpid): 12 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. +112.050888061523 440629.6875 100 + +RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 +AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 +XCMS groupid (grpid): 12 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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:113.0354 | RT:83.4 | grpid:14 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282 +AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 +XCMS groupid (grpid): 14 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. +113.034782409668 13262784 100 + +RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282 +AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 +XCMS groupid (grpid): 14 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. +112.999992370605 67035.0703125 0.84 +113.034805297852 7964904.5 100 + +RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099 +AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 +XCMS groupid (grpid): 17 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. +116.016784667969 5682.14404296875 3.8 +116.070899963379 149471.265625 100 +116.10725402832 6152.61499023438 4.12 + +RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099 +AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 +XCMS groupid (grpid): 17 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. +116.016510009766 3662.43212890625 2.21 +116.070892333984 165623.640625 100 +116.107261657715 6898.55065917969 4.17 + +RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179 +AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 +XCMS groupid (grpid): 41 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. +132.102035522461 273406.25 100 + +RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179 +AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 +XCMS groupid (grpid): 41 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. +132.102035522461 402822.6875 100 + +RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527 +AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 +XCMS groupid (grpid): 47 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. +104.860054016113 30638.400390625 0.18 +110.028198242188 67928.296875 0.4 +110.035266876221 733295.444335938 4.35 +110.559509277344 33952.66015625 0.2 +112.050758361816 37811.4998779297 0.22 +119.035530090332 552159.596679688 3.28 +127.993309020996 1960.09631347656 0.01 +128.045852661133 75962.28125 0.45 +136.124038696289 2269.25805664062 0.01 +137.045845031738 16858602.5 100 +138.030548095703 43127.65234375 0.26 +154.112442016602 2006.76232910156 0.01 + +RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527 +AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 +XCMS groupid (grpid): 47 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. +109.06566619873 2550.77392578125 0.04 +110.035278320312 290341.673828125 4.45 +112.050743103027 12029.1610107422 0.18 +119.020355224609 16488.48828125 0.25 +119.035415649414 200743.407226562 3.08 +128.04508972168 18434.0234375 0.28 +137.04581451416 6519742.5 100 +138.029312133789 2125.6455078125 0.03 +159.283874511719 2343.61376953125 0.04 + +RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982 +AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 +XCMS groupid (grpid): 48 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. +110.060348510742 36283.7578125 6.69 +110.072189331055 8668.18530273438 1.6 +138.054916381836 542459.3125 100 + +RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982 +AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 +XCMS groupid (grpid): 48 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. +110.060356140137 32966.80859375 8.97 +138.054885864258 367633.15625 100 + +RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006 +AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 +XCMS groupid (grpid): 49 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. +110.035133361816 4197.11962890625 1.03 +111.032066345215 2933.20043945312 0.72 +111.03865814209 19436.671875 4.75 +120.031585693359 3442.69409179688 0.84 +120.038940429688 10890.13671875 2.66 +131.267166137695 2650.74243164062 0.65 +138.049896240234 408864.25 100 + +RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006 +AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 +XCMS groupid (grpid): 49 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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:140.0678 | RT:46.2 | grpid:51 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286 +AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 +XCMS groupid (grpid): 51 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. +108.959754943848 2408.8056640625 0.09 +114.089195251465 280537.40625 10.59 +140.068115234375 2649786.75 100 +143.032638549805 2735.88037109375 0.1 + +RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286 +AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 +XCMS groupid (grpid): 51 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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:46.2 | grpid:62 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245 +AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 +XCMS groupid (grpid): 62 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. +100.021820068359 11993.6435546875 1 +101.070411682129 2306.69653320312 0.19 +102.055847167969 2466.92114257812 0.21 +108.055770874023 9930.2236328125 0.83 +118.065433502197 12587.3408203125 1.05 +125.844314575195 2225.98388671875 0.19 +128.070991516113 7382.12426757812 0.62 +130.04956817627 23307.3033447266 1.95 +130.086532592773 3415.60205078125 0.29 +146.028610229492 10309.349609375 0.86 +146.059936523438 9525.1728515625 0.8 +146.117546081543 1193844 100 +147.075866699219 2905.49487304688 0.24 +150.785629272461 2500.5302734375 0.21 + +RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245 +AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 +XCMS groupid (grpid): 62 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. +100.021903991699 25367.83984375 0.29 +108.055786132812 12792.4772949219 0.15 +112.465751647949 20960.951171875 0.24 +114.566963195801 2266.10009765625 0.03 +115.129852294922 2413.13818359375 0.03 +118.06534576416 21870.080078125 0.25 +128.070281982422 32862.80078125 0.37 +130.049789428711 2536.23486328125 0.03 +144.766357421875 23252.271484375 0.27 +146.028137207031 3722.75390625 0.04 +146.059906005859 12109.3056640625 0.14 +146.117530822754 8768827.90625 100 + +RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061 +AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 +XCMS groupid (grpid): 63 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. +101.071262359619 3886.935546875 0.12 +102.047164916992 3041.80541992188 0.09 +102.05525970459 4850.5537109375 0.15 +103.048835754395 5009.00244140625 0.15 +103.054618835449 213717.8203125 6.4 +119.049327850342 3338372.375 100 +120.011581420898 2644.65014648438 0.08 +123.77320098877 3188.40380859375 0.1 +129.069915771484 3654.64453125 0.11 +130.049987792969 62174.435546875 1.86 +130.086250305176 102116.14453125 3.06 +131.550384521484 3396.27563476562 0.1 +136.545654296875 2581.0390625 0.08 +147.043960571289 965761.59375 28.93 +147.112770080566 13741.1342773438 0.41 +160.075386047363 7738.67065429688 0.23 + +RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061 +AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 +XCMS groupid (grpid): 63 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. +101.071437835693 3147.69982910156 0.1 +102.055274963379 3918.08203125 0.12 +103.054634094238 204152.4375 6.38 +112.236755371094 2519.7568359375 0.08 +119.049350738525 3199771.75 100 +120.011337280273 3365.046875 0.11 +124.979553222656 2343.61987304688 0.07 +126.545722961426 2381.10522460938 0.07 +129.070236206055 3304.68249511719 0.1 +129.10237121582 3090.92822265625 0.1 +130.05004119873 72739.57421875 2.27 +130.076995849609 5364.62841796875 0.17 +130.086288452148 88327.84375 2.76 +147.043998718262 881235.84375 27.54 +147.079299926758 12881.609375 0.4 +147.080383300781 14796.041015625 0.46 +147.112525939941 5690.29125976562 0.18 +152.669158935547 2885.892578125 0.09 +160.076179504395 3540.6630859375 0.11 + +RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669 +AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 +XCMS groupid (grpid): 66 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. +102.001251220703 418360.65625 27.27 +102.037628173828 26940.125 1.76 +102.055305480957 31787.623046875 2.07 +102.902954101562 2297.19018554688 0.15 +103.082748413086 2655.95483398438 0.17 +120.011619567871 1534089.125 100 +122.01634979248 2559.43994140625 0.17 +130.050140380859 17183.017578125 1.12 +130.085998535156 4824.86083984375 0.31 +131.052658081055 3329.10791015625 0.22 +131.089935302734 3828.04296875 0.25 +133.019241333008 31002.017578125 2.02 +134.02668762207 3603.13940429688 0.23 +148.042633056641 1333085.75 86.9 +160.701766967773 2493.13793945312 0.16 + +RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669 +AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 +XCMS groupid (grpid): 66 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704 +AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 +XCMS groupid (grpid): 67 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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:149.0263 | RT:91.2 | grpid:67 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704 +AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 +XCMS groupid (grpid): 67 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. +104.0166015625 32986.94921875 1.39 +109.032051086426 26353.259765625 1.11 +110.097152709961 2624.76928710938 0.11 +111.011177062988 2377988.25 100 +113.015480041504 5828.708984375 0.25 +116.986236572266 54954.22265625 2.31 +120.01139831543 238866.125 10.04 +121.015419006348 4123.71875 0.17 +121.028648376465 78656.65625 3.31 +121.03840637207 5238.35595703125 0.22 +121.065780639648 3160.08813476562 0.13 +125.026496887207 18683.44921875 0.79 +129.021499633789 78875.828125 3.32 +131.049285888672 3986.47094726562 0.17 +134.026901245117 148034.796875 6.23 +134.996490478516 57903.265625 2.43 +136.622482299805 2669.64990234375 0.11 +140.001846313477 5695.8232421875 0.24 +149.026336669922 1653409.625 69.53 +152.037338256836 21732.1015625 0.91 +153.007202148438 10810.724609375 0.45 +158.012619018555 19154.71875 0.81 + +RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588 +AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 +XCMS groupid (grpid): 68 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. +101.579109191895 20766.212890625 0.29 +102.055431365967 2102817.74414062 29.74 +103.99649810791 3555.7119140625 0.05 +104.053279876709 7070166.28125 100 +105.000991821289 131116.5625 1.85 +105.037223815918 266003.90625 3.76 +122.007637023926 16069.3701171875 0.23 +122.059936523438 4208.95556640625 0.06 +133.031852722168 4773374.58984375 67.51 +143.242492675781 2529.74877929688 0.04 +150.026901245117 18927.78125 0.27 +150.038436889648 53040.2255859375 0.75 +150.058174133301 855957.834960938 12.11 +150.09162902832 3476.15454101562 0.05 +150.112930297852 3834.1953125 0.05 +150.127395629883 4024.62670898438 0.06 +155.097625732422 22783.2734375 0.32 + +RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588 +AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 +XCMS groupid (grpid): 68 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. +102.055393218994 2337654.50390625 28.72 +103.997314453125 2148.16162109375 0.03 +104.053230285645 8140050.40625 100 +105.000915527344 196574.15625 2.41 +105.03719329834 273244.0625 3.36 +106.336433410645 2694.6591796875 0.03 +115.794555664062 2042.23522949219 0.03 +117.98902130127 2109.99584960938 0.03 +122.007164001465 12221.623046875 0.15 +124.446136474609 1894.35131835938 0.02 +133.031875610352 5445343.41015625 66.9 +137.41633605957 30549.828125 0.38 +150.027542114258 16453.501953125 0.2 +150.038208007812 13264.7509765625 0.16 +150.058059692383 994071.249511719 12.21 +150.090744018555 4340.6669921875 0.05 +150.112060546875 5071.3125 0.06 +150.128646850586 2830.20849609375 0.03 + +RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011 +AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 +XCMS groupid (grpid): 72 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. +100.120269775391 2219.037109375 0.05 +107.085754394531 12394.3017578125 0.28 +108.01936340332 17292.517578125 0.39 +108.443885803223 2329.408203125 0.05 +109.10099029541 3362.6435546875 0.08 +110.035255432129 1259099.125 28.25 +111.044418334961 11947.40625 0.27 +111.080368041992 2874.97290039062 0.06 +113.00806427002 19917.9453125 0.45 +114.882606506348 2383.2900390625 0.05 +115.012451171875 20400.2109375 0.46 +116.986083984375 5402.39453125 0.12 +121.812217712402 11519.919921875 0.26 +125.071716308594 3712.6376953125 0.08 +128.045692443848 235775.19140625 5.29 +134.996383666992 5005.0556640625 0.11 +135.030319213867 41715.8624267578 0.94 +135.080642700195 3373.82641601562 0.08 +135.117233276367 3593.927734375 0.08 +135.805206298828 11823.5634765625 0.27 +136.014190673828 2004125.546875 44.96 +137.058334350586 2331.7724609375 0.05 +140.413299560547 2165.29467773438 0.05 +146.555084228516 2194.45166015625 0.05 +148.740234375 2312.7158203125 0.05 +153.040710449219 4457245.875 100 +153.090744018555 15144.04296875 0.34 +153.127243041992 12641.9697265625 0.28 +154.024688720703 1908936.8125 42.83 +158.011642456055 3504.88745117188 0.08 +168.04069519043 26535.353515625 0.6 + +RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011 +AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 +XCMS groupid (grpid): 72 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. +107.08570098877 6882.98583984375 0.3 +108.01944732666 4910.62548828125 0.22 +110.035224914551 821798 36.3 +116.986141204834 8859.70532226562 0.39 +125.060371398926 3947.40478515625 0.17 +128.04557800293 186179.359375 8.22 +134.996376037598 11100.2182617188 0.49 +135.030151367188 10761.2744140625 0.48 +136.01416015625 548141.125 24.21 +153.04069519043 2264089.75 100 +153.127418518066 11725.7854003906 0.52 +154.024642944336 1115687.625 49.28 + +RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314 +AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 +XCMS groupid (grpid): 75 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. +110.071613311768 231401.40625 50.67 +111.068412780762 74264.7734375 16.26 +111.074989318848 456690.28125 100 +130.062957763672 212641.395141602 46.56 +139.111877441406 3248.52099609375 0.71 +157.080718994141 81711.703125 17.89 +157.097686767578 8786.46240234375 1.92 + +RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314 +AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 +XCMS groupid (grpid): 75 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. +110.071636199951 235131.21875 47.69 +111.068435668945 76372.7890625 15.49 +111.075004577637 493008.875 100 +121.10139465332 2579.52172851562 0.52 +139.086585998535 11337.1794433594 2.3 +157.080718994141 79274.4609375 16.08 + +RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484 +AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 +XCMS groupid (grpid): 77 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. +102.091850280762 34783.19921875 10.7 +107.244758605957 2121.91967773438 0.65 +110.07160949707 3791.80151367188 1.17 +112.087249755859 158544.46875 48.75 +113.071388244629 4898.7001953125 1.51 +115.08674621582 2881.50634765625 0.89 +116.07105255127 45644.90234375 14.04 +141.065841674805 12014.9599609375 3.69 +158.092422485352 325199.53125 100 +158.153823852539 69871.78125 21.49 +159.077056884766 3031.5615234375 0.93 + +RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484 +AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 +XCMS groupid (grpid): 77 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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:164.93 | RT:40.2 | grpid:88 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987 +AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 +XCMS groupid (grpid): 88 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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:164.93 | RT:40.2 | grpid:88 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987 +AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 +XCMS groupid (grpid): 88 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. +140.266235351562 2726.23486328125 0.26 +164.930282592773 1068471.625 100 + +RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227 +AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 +XCMS groupid (grpid): 89 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. +103.047622680664 7486.65576171875 0.25 +103.054714202881 125062.22265625 4.19 +105.044769287109 26794.7265625 0.9 +107.049537658691 6146.01904296875 0.21 +109.065135955811 90303.703125 3.02 +110.195671081543 2245.8408203125 0.08 +112.572219848633 2393.64599609375 0.08 +119.049381256104 1338917.828125 44.84 +119.961051940918 2566.78955078125 0.09 +120.056350708008 3493.94995117188 0.12 +120.808494567871 3175.38256835938 0.11 +121.065071105957 72480.0131835938 2.43 +123.044235229492 2986295.25 100 +135.623550415039 2902.09716796875 0.1 +137.049652099609 5130.408203125 0.17 +137.059593200684 62643.9838867188 2.1 +137.0966796875 2327.9169921875 0.08 +147.043991088867 568027.22265625 19.02 +164.070602416992 15849.2646484375 0.53 +165.054588317871 150700.666015625 5.05 +165.091033935547 3725.4970703125 0.12 + +RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227 +AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 +XCMS groupid (grpid): 89 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268 +AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 +XCMS groupid (grpid): 97 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. +107.060668945312 13947.8642578125 0.27 +109.076377868652 875055.4375 16.84 +124.087074279785 5196432 100 +125.07105255127 98465.453125 1.89 +126.102600097656 31464.376953125 0.61 +153.064628601074 7258.8037109375 0.14 +153.075119018555 9385.91162109375 0.18 +170.092407226562 1208969.5 23.27 + +RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268 +AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 +XCMS groupid (grpid): 97 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. +107.060707092285 15373.5869140625 0.26 +109.07633972168 978256.6875 16.52 +124.087051391602 5920406.5 100 +125.071044921875 102709.859375 1.73 +126.1025390625 21559.130859375 0.36 +152.082084655762 6166.54272460938 0.1 +153.065475463867 16002.173828125 0.27 +170.092330932617 1292886.25 21.84 + +RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919 +AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 +XCMS groupid (grpid): 106 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. +105.042701721191 18699.494140625 1.23 +132.053298950195 6451.77587890625 0.42 +133.037292480469 317993.375 20.91 +134.069046020508 18599.423828125 1.22 +139.946014404297 3551.38818359375 0.23 +160.047637939453 14908.2802734375 0.98 +161.032012939453 5340.20654296875 0.35 +178.058624267578 1521016.25 100 + +RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919 +AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 +XCMS groupid (grpid): 106 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. +105.042724609375 14917.9775390625 0.99 +119.994201660156 3506.71118164062 0.23 +133.037322998047 331483.9375 22.1 +134.069076538086 17777.802734375 1.19 +160.048583984375 23262.9453125 1.55 +161.032791137695 5786.8955078125 0.39 +178.058654785156 1500183.125 100 +182.990447998047 3695.43188476562 0.25 + +RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609 +AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 +XCMS groupid (grpid): 114 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. +103.054737091064 89136.0625 1.38 +107.049491882324 74543.10546875 1.15 +109.065074920654 71908.650390625 1.11 +118.065311431885 85867.380859375 1.33 +119.049350738525 2806263.375 43.36 +121.064926147461 103105.48046875 1.59 +123.044208526611 3910435.375 60.42 +136.075576782227 6472187.5 100 +137.059684753418 38162.0966796875 0.59 +147.043930053711 1345759.5625 20.79 +165.054565429688 2610728.125 40.34 +182.081016540527 250897.15625 3.88 + +RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609 +AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 +XCMS groupid (grpid): 114 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. +103.054626464844 137720.703125 2.02 +107.049423217773 96081.14453125 1.41 +109.065078735352 102238.60546875 1.5 +118.065242767334 114341.31640625 1.68 +119.049385070801 2422319.75 35.56 +121.064929962158 137223.59765625 2.01 +123.044235229492 5523662.125 81.08 +136.075714111328 6812675 100 +137.059692382812 70678.93359375 1.04 +147.043983459473 1979512.625 29.06 +165.054588317871 3915205.25 57.47 +182.081062316895 362055.0546875 5.31 + +RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215 +AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 +XCMS groupid (grpid): 127 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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:189.1238 | RT:49.2 | grpid:127 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215 +AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 +XCMS groupid (grpid): 127 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. +115.08699798584 16498.677734375 14.45 +116.070922851562 114139.1640625 100 +118.086608886719 16398.6328125 14.37 +129.102462768555 14589.509765625 12.78 +130.086517333984 25180.728515625 22.06 +133.097732543945 11934.60546875 10.46 +143.117904663086 10899.03515625 9.55 +144.113189697266 43067.1015625 37.73 +158.092788696289 16470.595703125 14.43 +172.108413696289 12440.703125 10.9 +189.122100830078 29789.7734375 26.1 +189.136917114258 98533.8515625 86.33 +189.159866333008 3757.07299804688 3.29 +207.453216552734 2729.31713867188 2.39 + +RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489 +AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 +XCMS groupid (grpid): 131 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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 +116.986557006836 4422.6650390625 0.14 +120.003273010254 7490.83056640625 0.23 +120.065788269043 36437.609375 1.13 +130.024032592773 6415.89990234375 0.2 +133.80451965332 5088.212890625 0.16 +173.029708862305 610622 18.98 +191.040267944336 3217774.75 100 +191.076446533203 999525 31.06 + +RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993 +AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 +XCMS groupid (grpid): 134 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. +102.055397033691 3442.68041992188 4.92 +104.053359985352 70038.1953125 100 +133.031921386719 29066.0625 41.5 +144.065444946289 54286.5 77.51 +146.063888549805 4671.99365234375 6.67 +150.05842590332 24492.08984375 34.97 +171.473907470703 2700.43920898438 3.86 +181.562118530273 2402.322265625 3.43 +193.007995605469 2239.99389648438 3.2 + +RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316 +AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 +XCMS groupid (grpid): 136 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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:194.034 | RT:45.4 | grpid:136 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316 +AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 +XCMS groupid (grpid): 136 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. +125.504974365234 2372.77172851562 68.39 +141.887588500977 2384.751953125 68.73 +146.027267456055 2972.51196289062 85.68 +158.080490112305 2836.72119140625 81.76 +194.032562255859 3469.51000976562 100 + +RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676 +AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 +XCMS groupid (grpid): 143 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. +117.042617797852 6342.0810546875 0.31 +117.987678527832 68211.828125 3.37 +127.032531738281 20582.015625 1.02 +132.053359985352 35976.1640625 1.77 +140.995040893555 30093.7421875 1.48 +142.598937988281 2839.74487304688 0.14 +146.361755371094 2998.41796875 0.15 +154.035003662109 13444.572265625 0.66 +155.018844604492 3944.63305664062 0.19 +182.029312133789 6210.8779296875 0.31 +183.013916015625 4510.1396484375 0.22 +200.040573120117 2027070.25 100 +207.421112060547 3210.24487304688 0.16 + +RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676 +AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 +XCMS groupid (grpid): 143 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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:203.139 | RT:72 | grpid:150 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186 +AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 +XCMS groupid (grpid): 150 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. +116.071155548096 20653.5434570312 5.02 +119.019195556641 2770.42236328125 0.67 +125.07137298584 5385.11376953125 1.31 +130.085556030273 6449.21875 1.57 +132.101974487305 411630.5 100 +138.387115478516 2774.31958007812 0.67 +140.106964111328 22111.2734375 5.37 +157.133964538574 51208.9997558594 12.44 +158.128875732422 15111.2236328125 3.67 +161.096771240234 6781.66259765625 1.65 +170.445693969727 5899.7978515625 1.43 +185.7109375 6658.5439453125 1.62 +203.111068725586 10820.138671875 2.63 +203.120208740234 7331.47412109375 1.78 +203.138000488281 101691.2578125 24.7 +203.139312744141 47779.91796875 11.61 +203.152862548828 19752.5390625 4.8 +204.817932128906 6029.38134765625 1.46 + +RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186 +AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 +XCMS groupid (grpid): 150 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. +116.07096862793 14099.0009765625 6.95 +132.102005004883 202760.515625 100 +157.133499145508 13804.431640625 6.81 +161.095993041992 10988.53515625 5.42 +203.152351379395 9337.64099121094 4.61 + +RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641 +AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 +XCMS groupid (grpid): 152 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. +103.039367675781 4378.82373046875 0.71 +116.070835113525 52000.734375 8.43 +117.074249267578 73425.046875 11.9 +126.054992675781 54120.14453125 8.77 +138.054794311523 57503.59765625 9.32 +144.065551757812 16610.201171875 2.69 +144.101837158203 81904.890625 13.28 +145.049530029297 242301.34375 39.28 +162.07600402832 4448.66784667969 0.72 +204.122970581055 616905.6875 100 + +RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641 +AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 +XCMS groupid (grpid): 152 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. +101.024070739746 2549.65844726562 0.05 +103.039604187012 44728.91015625 0.93 +103.384941101074 28550.306640625 0.6 +109.028610229492 9569.9111328125 0.2 +110.023971557617 2709.85107421875 0.06 +113.250282287598 26210.8046875 0.55 +117.074279785156 42779.11328125 0.89 +124.08716583252 16795.25390625 0.35 +125.880447387695 2691.83837890625 0.06 +126.055160522461 86498.7734375 1.8 +127.039108276367 3200.34375 0.07 +129.07829284668 98631.4765625 2.06 +138.054977416992 177051.46875 3.69 +144.065414428711 56831.3046875 1.19 +144.090408325195 25124.802734375 0.52 +144.101791381836 690809.51953125 14.41 +145.037979125977 4413.583984375 0.09 +145.04948425293 2107272.54296875 43.97 +145.060363769531 5262.61083984375 0.11 +168.065170288086 16167.7177734375 0.34 +173.963897705078 26845.693359375 0.56 +186.075775146484 5275.0185546875 0.11 +186.56770324707 2513.05346679688 0.05 +204.122985839844 4792410.6953125 100 + +RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864 +AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 +XCMS groupid (grpid): 158 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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:214.0624 | RT:55.4 | grpid:172 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159 +AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 +XCMS groupid (grpid): 172 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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:218.1384 | RT:89.6 | grpid:180 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909 +AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 +XCMS groupid (grpid): 180 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. +159.066215515137 3238.22875976562 37.5 +218.138641357422 8636.0166015625 100 + +RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909 +AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 +XCMS groupid (grpid): 180 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. +129.054916381836 3304.31335449219 22.97 +218.138702392578 14387.341796875 100 + +RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256 +AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 +XCMS groupid (grpid): 182 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. +117.065925598145 4331.37890625 0.21 +119.085418701172 4587.7412109375 0.23 +121.101333618164 5698.80517578125 0.28 +126.091384887695 16064.4111328125 0.79 +128.107162475586 102154.1328125 5.05 +132.101928710938 2022611.75 100 +133.101196289062 5687.90185546875 0.28 +155.117919921875 24920.931640625 1.23 +161.132385253906 6279.27978515625 0.31 +172.096343994141 31113.580078125 1.54 +173.128372192383 895054.375 44.25 +180.904510498047 3674.49365234375 0.18 +201.123245239258 130626.78125 6.46 +202.754135131836 3789.76586914062 0.19 +203.142944335938 95550.71875 4.72 +219.133941650391 199327.734375 9.85 +219.174087524414 297299.6875 14.7 + +RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256 +AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 +XCMS groupid (grpid): 182 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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:227.1131 | RT:46.9 | grpid:199 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597 +AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 +XCMS groupid (grpid): 199 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. +109.063865661621 3976.69848632812 0.09 +110.071586608887 4306134.625 100 +111.055419921875 13536.3588867188 0.31 +112.087211608887 31349.716796875 0.73 +114.961769104004 4038.513671875 0.09 +116.070880889893 101813.242431641 2.36 +120.884796142578 3409.80908203125 0.08 +122.071449279785 621572.703125 14.43 +124.086822509766 5438.34350585938 0.13 +128.031753540039 50135.078125 1.16 +134.071258544922 4929.89697265625 0.11 +136.087051391602 30083.8427734375 0.7 +138.06615447998 42256.64453125 0.98 +146.071067810059 72860.27734375 1.69 +148.086685180664 7030.39697265625 0.16 +150.785430908203 5283.994140625 0.12 +152.081825256348 210087.75 4.88 +156.076751708984 1795464.875 41.7 +159.049118041992 4586.6982421875 0.11 +163.965179443359 4605.9501953125 0.11 +164.081802368164 558786.484375 12.98 +166.097290039062 5532.03466796875 0.13 +180.076728820801 166122.7578125 3.86 +181.1083984375 386895.203125 8.98 +182.090789794922 6439.70166015625 0.15 +185.092193603516 23619.828125 0.55 +185.227569580078 5673.0751953125 0.13 +192.076904296875 94410.91015625 2.19 +198.087135314941 52485.2265625 1.22 +198.869476318359 3270.02294921875 0.08 +209.103057861328 75399.5703125 1.75 +209.10546875 52783.671875 1.23 +210.087188720703 759868.3125 17.65 +224.923370361328 3780.64306640625 0.09 +227.097503662109 23334.078125 0.54 +227.113647460938 218042 5.06 +227.117202758789 104483.0078125 2.43 + +RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597 +AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 +XCMS groupid (grpid): 199 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. +109.063323974609 4221.65771484375 0.09 +110.071586608887 4907007.625 100 +111.055290222168 20111.91796875 0.41 +112.08727645874 31863.1630859375 0.65 +116.062522888184 5434.8310546875 0.11 +116.070919036865 115828.205078125 2.36 +122.071472167969 714507.40625 14.56 +124.086753845215 4588.31640625 0.09 +128.032089233398 74231.078125 1.51 +136.086883544922 42053.5888671875 0.86 +138.06615447998 44104.2685546875 0.9 +139.050079345703 7219.65087890625 0.15 +139.05094909668 6357.27099609375 0.13 +145.14469909668 3823.6279296875 0.08 +146.07103729248 82355.41015625 1.68 +147.054962158203 5208.69189453125 0.11 +148.087280273438 6229.13134765625 0.13 +152.081748962402 239232.28125 4.88 +153.128067016602 3270.22680664062 0.07 +154.060882568359 5990.9248046875 0.12 +156.076759338379 2007945.6875 40.92 +164.081802368164 633322.046875 12.91 +164.141479492188 5804.94580078125 0.12 +166.061492919922 7163.70751953125 0.15 +166.096435546875 3583.4150390625 0.07 +166.097686767578 10044.3232421875 0.2 +178.063537597656 5560.33203125 0.11 +180.076629638672 176944.71875 3.61 +181.108428955078 455760.46875 9.29 +182.092300415039 18926.6875 0.39 +185.092254638672 33003.75390625 0.67 +192.076805114746 116264.359375 2.37 +198.086982727051 67567.3984375 1.38 +198.102767944336 5951.31640625 0.12 +209.103179931641 67038.6328125 1.37 +209.104507446289 41406.42578125 0.84 +210.087196350098 814492.96875 16.6 +227.113571166992 237832.515625 4.85 +227.117202758789 149649.421875 3.05 + +RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191 +AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 +XCMS groupid (grpid): 205 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. +114.055233001709 73183.349609375 6.61 +114.091724395752 26766.3896484375 2.42 +116.070861816406 18596.2734375 1.68 +118.086528778076 91277.423828125 8.24 +124.07585144043 69204.625 6.25 +126.091472625732 14020.0766601562 1.27 +138.091316223145 16997.80859375 1.54 +142.086227416992 600968.9375 54.28 +170.081062316895 40555.919921875 3.66 +183.112739562988 113964.578125 10.29 +229.15461730957 1107156.0546875 100 + +RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191 +AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 +XCMS groupid (grpid): 205 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. +114.055229187012 60647.390625 5.08 +114.091598510742 41155.61328125 3.45 +116.07075881958 25772.126953125 2.16 +118.08646774292 110920.234375 9.28 +124.075756072998 114449.3984375 9.58 +126.09156036377 17345.4731445312 1.45 +138.091049194336 16867.7497558594 1.41 +142.08625793457 654026.6875 54.75 +155.118011474609 11454.3654785156 0.96 +170.080909729004 44685.794921875 3.74 +183.11270904541 141906.015625 11.88 +229.154541015625 1194618.0703125 100 + +RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093 +AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 +XCMS groupid (grpid): 206 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. +100.23999786377 2375.47680664062 3.67 +134.948608398438 2629.12426757812 4.06 +144.102401733398 5664.46728515625 8.75 +155.723358154297 2731.0634765625 4.22 +157.907409667969 2933.0439453125 4.53 +166.047592163086 15541.818359375 24.02 +170.705688476562 2597.7197265625 4.01 +171.065200805664 47139.09375 72.85 +175.505096435547 2865.88891601562 4.43 +175.522003173828 2354.20971679688 3.64 +184.334548950195 2978.513671875 4.6 +224.660781860352 2611.29052734375 4.04 +230.048034667969 3023.58984375 4.67 +230.074829101562 3314.45288085938 5.12 +230.138198852539 64708.8984375 100 +230.157638549805 8235.0732421875 12.73 +252.623626708984 2589.5390625 4 + +RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093 +AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 +XCMS groupid (grpid): 206 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. +103.442092895508 2566.20703125 3.91 +118.637107849121 2638.11669921875 4.02 +133.330627441406 2652.22534179688 4.05 +139.023971557617 2837.33520507812 4.33 +144.102294921875 13455.767578125 20.53 +154.53678894043 2769.9482421875 4.23 +166.047912597656 9638.998046875 14.7 +167.984619140625 2446.177734375 3.73 +170.596984863281 2782.6201171875 4.24 +171.064888000488 53719.361328125 81.95 +198.879165649414 3006.13061523438 4.59 +199.904586791992 2728.13745117188 4.16 +204.917419433594 2715.51708984375 4.14 +230.046417236328 4664.95068359375 7.12 +230.138244628906 65551.83984375 100 +230.155090332031 8631.9453125 13.17 + +RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829 +AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 +XCMS groupid (grpid): 209 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. +111.466903686523 3197.19702148438 13.95 +116.07112121582 3271.9736328125 14.27 +118.086364746094 22924.626953125 100 +132.357925415039 2541.77392578125 11.09 +179.655456542969 2593.84716796875 11.31 +185.16487121582 4451.75 19.42 +231.170959472656 13349.1865234375 58.23 + +RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829 +AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 +XCMS groupid (grpid): 209 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464 +AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 +XCMS groupid (grpid): 214 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. +101.071445465088 51549.6220703125 22.16 +102.055347442627 66484.62109375 28.58 +120.065692901611 232610.4609375 100 +130.049911499023 48948.583984375 21.04 +132.102035522461 32436.919921875 13.94 +142.122718811035 30997.4084472656 13.33 +152.106994628906 4649.77038574219 2 +187.144264221191 187231.80078125 80.49 +215.139007568359 48739.20703125 20.95 +233.149719238281 36277.1650390625 15.6 + +RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464 +AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 +XCMS groupid (grpid): 214 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. +102.055397033691 51696.87890625 22.8 +120.065738677979 226702.9609375 100 +130.049781799316 45556.30859375 20.1 +132.101943969727 27032.3515625 11.92 +142.122772216797 8058.5205078125 3.55 +187.14395904541 12489.4829101562 5.51 +215.139099121094 40721.81640625 17.96 +233.149711608887 37191.212890625 16.41 + +RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716 +AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 +XCMS groupid (grpid): 234 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. +104.992713928223 340494.65625 100 +134.018981933594 6148.11669921875 1.81 +162.950485229492 3323.24096679688 0.98 +164.879348754883 2862.37036132812 0.84 +171.35090637207 2969.00439453125 0.87 +186.895538330078 3287.81958007812 0.97 +186.911956787109 77847.96875 22.86 +186.995681762695 4629.24658203125 1.36 +204.922775268555 61411.63671875 18.04 +216.667694091797 2451.92456054688 0.72 + +RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716 +AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 +XCMS groupid (grpid): 234 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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:245.0766 | RT:83.4 | grpid:235 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262 +AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 +XCMS groupid (grpid): 235 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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:245.0766 | RT:83.4 | grpid:235 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262 +AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 +XCMS groupid (grpid): 235 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. +103.039436340332 8101.8408203125 0.42 +113.034912109375 1941275.5 100 +115.039443969727 48567.2734375 2.5 +133.049758911133 52039.21875 2.68 +137.333404541016 5343.7626953125 0.28 +149.172576904297 5415.865234375 0.28 +158.082015991211 5685.69775390625 0.29 +245.160354614258 20578.3828125 1.06 +269.657653808594 5373.13623046875 0.28 + +RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526 +AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 +XCMS groupid (grpid): 238 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. +100.075866699219 14307.3046875 1.48 +101.071304321289 77612.53125 8.03 +101.107765197754 13628.1044921875 1.41 +102.055305480957 13994.3603515625 1.45 +111.054954528809 3121.79370117188 0.32 +112.087295532227 36104.33984375 3.74 +116.070602416992 5924.2724609375 0.61 +117.102523803711 32440.0546875 3.36 +118.086433410645 58407.17578125 6.04 +129.102493286133 109578.2734375 11.34 +129.113220214844 14699.2412109375 1.52 +130.049942016602 930876.8125 96.3 +130.086334228516 158307.53125 16.38 +137.720031738281 2940.19921875 0.3 +138.091659545898 2857.93823242188 0.3 +138.102661132812 12444.765625 1.29 +147.076354980469 966629.375 100 +147.112716674805 187215.6875 19.37 +158.09211730957 3689.1044921875 0.38 +162.474563598633 2948.10424804688 0.3 +171.075454711914 5850.251953125 0.61 +172.887664794922 3349.94604492188 0.35 +173.957077026367 3202.59350585938 0.33 +175.118850708008 4633.72509765625 0.48 +175.700073242188 2696.47802734375 0.28 +182.128219604492 12645.0830078125 1.31 +183.112380981445 35901.765625 3.71 +184.344192504883 2776.12524414062 0.29 +194.080612182617 4284.95703125 0.44 +196.987716674805 2927.38989257812 0.3 +200.047790527344 22924.576171875 2.37 +211.107360839844 5091.181640625 0.53 +228.134506225586 30204.845703125 3.12 +228.170013427734 5492.08544921875 0.57 +229.117797851562 21251.548828125 2.2 +229.153762817383 7065.13134765625 0.73 +246.055068969727 24465.38671875 2.53 +246.142868041992 33020.84375 3.42 +246.180923461914 44765.84375 4.63 + +RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526 +AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 +XCMS groupid (grpid): 238 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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:247.1285 | RT:62.9 | grpid:241 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772 +AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 +XCMS groupid (grpid): 241 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. +138.091659545898 13378.8500976562 21.8 +183.112693786621 61367.470703125 100 +229.118995666504 14858.046875 24.21 +247.129051208496 17786.4794921875 28.98 + +RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772 +AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 +XCMS groupid (grpid): 241 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. +155.117858886719 15192.2561035156 20.49 +183.112770080566 74141.34765625 100 +229.11840057373 15723.8720703125 21.21 +247.128791809082 21589.623046875 29.12 + +RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248 +AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 +XCMS groupid (grpid): 246 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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 +155.546905517578 4072.21923828125 0.34 +157.506332397461 3476.060546875 0.29 +160.048065185547 216563.09375 17.98 +173.02961730957 17807.7265625 1.48 +178.05859375 386586.875 32.09 +187.09553527832 13148.18359375 1.09 +191.040130615234 161698.859375 13.42 +191.058059692383 6976.28173828125 0.58 +191.076446533203 57719.375 4.79 +193.122222900391 8479.275390625 0.7 +201.073806762695 8188.94873046875 0.68 +203.09098815918 35861.9765625 2.98 +232.06901550293 202170.046875 16.78 +249.095581054688 864044.125 71.73 +256.981597900391 3960.87768554688 0.33 + +RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248 +AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 +XCMS groupid (grpid): 246 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. +102.05534362793 5758.3828125 0.61 +110.071769714355 39500.23828125 4.2 +112.037246704102 940339.1875 100 +120.003524780273 6103.93701171875 0.65 +120.065902709961 10654.81640625 1.13 +130.049179077148 4996.4912109375 0.53 +132.053283691406 119280.65625 12.68 +133.037567138672 29320.185546875 3.12 +134.018768310547 11701.443359375 1.24 +153.063461303711 15509.638671875 1.65 +160.048049926758 171535.25 18.24 +173.029846191406 18237.09375 1.94 +177.075286865234 3303.73095703125 0.35 +178.058670043945 303257.25 32.25 +180.905288696289 3644.25463867188 0.39 +187.095825195312 6590.21435546875 0.7 +191.040252685547 270489.15625 28.77 +191.07649230957 83460.109375 8.88 +193.122436523438 4344.080078125 0.46 +196.547912597656 3137.29174804688 0.33 +201.074554443359 5955.5576171875 0.63 +203.089859008789 23535.162109375 2.5 +232.069076538086 151738.125 16.14 +249.095672607422 689680.875 73.34 + +RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701 +AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 +XCMS groupid (grpid): 254 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. +107.091743469238 2954.37670898438 3.89 +110.071716308594 33523.06640625 44.11 +120.081520080566 3132.15551757812 4.12 +140.067886352539 33707.0078125 44.36 +141.054458618164 2880.50244140625 3.79 +154.083801269531 21151.53515625 27.83 +156.076873779297 3850.58935546875 5.07 +200.121810913086 2855.59790039062 3.76 +235.118896484375 4956.2041015625 6.52 +253.152420043945 75993.6953125 100 + +RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701 +AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 +XCMS groupid (grpid): 254 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. +107.339874267578 2320.88403320312 2.8 +110.071655273438 38185.00390625 46.14 +115.528038024902 2485.31811523438 3 +124.155448913574 2436.33129882812 2.94 +140.068161010742 36911.69921875 44.6 +153.270446777344 2888.85546875 3.49 +154.083755493164 21753.724609375 26.29 +157.152938842773 2905.64404296875 3.51 +169.125030517578 2750.21606445312 3.32 +193.291427612305 2772.30908203125 3.35 +212.793746948242 3007.59448242188 3.63 +235.118835449219 4806.6279296875 5.81 +253.152038574219 82753.3125 100 + +RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855 +AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 +XCMS groupid (grpid): 268 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. +101.07137298584 159622.4765625 36.51 +101.107887268066 10705.1762695312 2.45 +102.055473327637 29658.279296875 6.78 +129.065994262695 75669.8544921875 17.31 +129.102317810059 46640.791015625 10.67 +130.049942016602 202347.990234375 46.28 +130.086471557617 29637.9765625 6.78 +131.118072509766 74113.953125 16.95 +132.101943969727 211108.490234375 48.28 +143.117904663086 89486.7578125 20.47 +147.07633972168 226557.228515625 51.82 +147.112670898438 37100.044921875 8.49 +157.133430480957 55184.203125 12.62 +185.128707885742 17955.962890625 4.11 +196.144348144531 224106.953125 51.26 +197.128387451172 91723.1875 20.98 +225.123069763184 17221.3359375 3.94 +242.149703979492 437216.94140625 100 +243.133697509766 61300.603515625 14.02 +260.160217285156 128216.2578125 29.33 +260.196762084961 14821.4155273438 3.39 + +RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855 +AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 +XCMS groupid (grpid): 268 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. +101.071388244629 70008.265625 9.52 +101.107944488525 11458.4409179688 1.56 +102.05549621582 22510.1015625 3.06 +129.102348327637 47012.296875 6.39 +130.049980163574 673987.203125 91.64 +130.086318969727 44739.2958984375 6.08 +131.118072509766 51316.1083984375 6.98 +132.102005004883 53785.2109375 7.31 +143.117904663086 106854.31640625 14.53 +147.076400756836 735483.28125 100 +147.112670898438 53170.6953125 7.23 +157.133514404297 60700.27734375 8.25 +171.076461791992 5268.70166015625 0.72 +171.112846374512 20033.158203125 2.72 +185.128845214844 21512.177734375 2.92 +197.128410339355 65488.1416015625 8.9 +243.133796691895 57645.177734375 7.84 +260.160171508789 46796.5615234375 6.36 +260.196014404297 27617.501953125 3.76 + +RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713 +AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 +XCMS groupid (grpid): 278 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. +104.229377746582 2670.97973632812 20.32 +125.071014404297 2436.50610351562 18.53 +126.956985473633 2508.49682617188 19.08 +132.101974487305 4779.98095703125 36.36 +142.271881103516 2367.89501953125 18.01 +143.180847167969 2537.232421875 19.3 +143.889801025391 2502.43676757812 19.03 +144.065383911133 4720.419921875 35.91 +147.819519042969 3093.35034179688 23.53 +157.270568847656 2616.5419921875 19.9 +162.076217651367 4974.1162109375 37.84 +181.096832275391 4266.16552734375 32.45 +199.108200073242 13146.6943359375 100 +215.066757202148 2878.05126953125 21.89 + +RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713 +AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 +XCMS groupid (grpid): 278 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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:265.0719 | RT:46.2 | grpid:282 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613 +AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 +XCMS groupid (grpid): 282 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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:265.0719 | RT:46.2 | grpid:282 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613 +AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 +XCMS groupid (grpid): 282 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. +100.917533874512 5757.15771484375 7.77 +114.893119812012 28334.666015625 38.23 +116.069046020508 2184.07983398438 2.95 +120.003402709961 52203.078125 70.44 +128.031951904297 2988.5576171875 4.03 +143.819931030273 2752.82299804688 3.71 +159.01416015625 9665.548828125 13.04 +164.029495239258 17030.798828125 22.98 +177.024795532227 50298.484375 67.87 +178.974868774414 5489.63671875 7.41 +191.040267944336 45181.4609375 60.96 +191.076950073242 13012.71484375 17.56 +203.040756225586 11923.9248046875 16.09 +205.05598449707 3205.2880859375 4.32 +207.014450073242 74113.671875 100 +207.034149169922 6027.6435546875 8.13 +207.051879882812 13559.623046875 18.3 +218.968139648438 6251.12109375 8.43 +221.050872802734 15376.314453125 20.75 +265.073425292969 5123.87353515625 6.91 + +RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593 +AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 +XCMS groupid (grpid): 298 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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:268.9977 | RT:42.4 | grpid:298 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593 +AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 +XCMS groupid (grpid): 298 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. +104.992706298828 1722148.25 100 +112.896064758301 66524.015625 3.86 +113.738670349121 3244.43115234375 0.19 +115.773323059082 2838.77758789062 0.16 +123.003311157227 3811.267578125 0.22 +146.019180297852 14343.2041015625 0.83 +148.2451171875 3183.01879882812 0.18 +154.949859619141 3207.18774414062 0.19 +170.042373657227 14541.6875 0.84 +176.992538452148 6518.30615234375 0.38 +186.91178894043 35832.26953125 2.08 +186.995223999023 44461.41796875 2.58 +192.99055480957 13631.8642578125 0.79 +204.922607421875 16718.0625 0.97 +252.058502197266 5009.93701171875 0.29 +269.085510253906 8565.349609375 0.5 +269.111450195312 15712.990234375 0.91 +273.454193115234 2715.39135742188 0.16 +276.519256591797 3091.81103515625 0.18 + +RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479 +AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 +XCMS groupid (grpid): 303 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. +100.076187133789 11787.0771484375 1.58 +110.071624755859 6275.3115234375 0.84 +112.087253570557 252621.90625 33.96 +113.071655273438 4598.30322265625 0.62 +114.05598449707 3411.90991210938 0.46 +114.103385925293 3633.01293945312 0.49 +115.086818695068 27057.41015625 3.64 +116.070896148682 405705.796875 54.54 +125.071640014648 3976.06372070312 0.53 +127.050193786621 6445.1923828125 0.87 +128.070823669434 6600.75708007812 0.89 +130.097663879395 17304.2758789062 2.33 +138.055297851562 6954.76220703125 0.94 +140.081802368164 42599.962890625 5.73 +141.258346557617 3243.73388671875 0.44 +144.065307617188 4190.72900390625 0.56 +151.12313079834 14858.5131835938 2 +154.034561157227 3980.0673828125 0.54 +157.108322143555 91920.54296875 12.36 +158.092430114746 96465.91796875 12.97 +167.118408203125 5790.71630859375 0.78 +168.990570068359 5556.48046875 0.75 +172.952041625977 5756.025390625 0.77 +172.985656738281 6526.55126953125 0.88 +173.092254638672 4668.1748046875 0.63 +175.118911743164 419561.875 56.41 +181.98592376709 16487.8764648438 2.22 +192.11311340332 15918.8686523438 2.14 +194.129119873047 16881.3732910156 2.27 +195.113021850586 88153.34765625 11.85 +196.081298828125 3017.048828125 0.41 +196.096382141113 34165.685546875 4.59 +199.995834350586 3417.10375976562 0.46 +209.139068603516 5848.64697265625 0.79 +212.139427185059 3825.76684570312 0.51 +213.123260498047 236411.0078125 31.78 +213.143768310547 5725.1005859375 0.77 +226.11799621582 8838.80078125 1.19 +237.134162902832 4934.0205078125 0.66 +238.117752075195 52792.4453125 7.1 +238.11897277832 25840.982421875 3.47 +254.161102294922 77688.982421875 10.44 +255.14493560791 202720.796875 27.25 +272.171401977539 743813.09375 100 + +RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479 +AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 +XCMS groupid (grpid): 303 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. +100.076290130615 15373.1440429688 2.3 +110.023941040039 4066.50732421875 0.61 +110.071594238281 5312.72412109375 0.8 +112.087249755859 238432.75 35.73 +115.086750030518 32197.478515625 4.83 +116.070880889893 355083.203125 53.21 +123.485488891602 3156.89135742188 0.47 +125.071365356445 8344.171875 1.25 +127.05054473877 6366.69580078125 0.95 +128.070617675781 5714.35791015625 0.86 +129.674026489258 3974.34008789062 0.6 +130.050064086914 8027.97314453125 1.2 +130.097694396973 14736.3837890625 2.21 +130.525375366211 2623.5224609375 0.39 +134.102203369141 2664.96557617188 0.4 +138.054794311523 6436.328125 0.96 +140.081733703613 35041.626953125 5.25 +151.123085021973 15857.6005859375 2.38 +157.1083984375 86879.818359375 13.02 +158.092399597168 93229.7265625 13.97 +167.118255615234 6129.56298828125 0.92 +168.10139465332 3220.1953125 0.48 +168.990631103516 13845.9501953125 2.07 +172.985427856445 7066.3515625 1.06 +175.118942260742 381651.3125 57.19 +176.587432861328 2728.27294921875 0.41 +181.986305236816 13435.4860839844 2.01 +182.080230712891 3442.48120117188 0.52 +185.103530883789 4269.2392578125 0.64 +192.112907409668 7351.9912109375 1.1 +194.128868103027 12971.6772460938 1.94 +195.11287689209 78120.83984375 11.71 +196.096473693848 27304.5727539062 4.09 +199.996536254883 4580.322265625 0.69 +209.092132568359 3605.17626953125 0.54 +209.139144897461 4868.466796875 0.73 +212.139236450195 6368.39599609375 0.95 +213.123268127441 211089.609375 31.63 +213.143600463867 4656.78369140625 0.7 +223.013259887695 3245.58422851562 0.49 +226.118873596191 7191.25927734375 1.08 +232.815322875977 2904.64306640625 0.44 +238.118087768555 36539.4365234375 5.48 +254.160888671875 74828.216796875 11.21 +255.11735534668 6694.04296875 1 +255.122634887695 4730.10205078125 0.71 +255.14493560791 192567.875 28.86 +272.171432495117 667302.1875 100 + +RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697 +AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 +XCMS groupid (grpid): 306 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. +101.068878173828 3083.6005859375 2.14 +111.12141418457 2919.10546875 2.03 +115.086715698242 3843.61743164062 2.67 +118.139419555664 2762.68212890625 1.92 +152.241439819336 2889.55200195312 2.01 +157.133491516113 144051.40234375 100 +161.092239379883 103209.658203125 71.65 +161.105804443359 4702.1435546875 3.26 +171.149154663086 83996.7734375 58.31 +171.16291809082 5722.12744140625 3.97 +175.107849121094 28270.609375 19.63 +185.128555297852 53323.5327148438 37.02 +199.144088745117 10817.66796875 7.51 +203.91975402832 2890.12939453125 2.01 +213.804061889648 2904.75952148438 2.02 +293.943817138672 3003.84594726562 2.09 + +RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697 +AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 +XCMS groupid (grpid): 306 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. +107.794586181641 2516.4248046875 1.77 +115.086883544922 4926.205078125 3.47 +134.339370727539 3014.974609375 2.12 +157.133766174316 142052.423828125 100 +161.092323303223 101951.368164062 71.77 +171.149253845215 43933.560546875 30.93 +171.217880249023 2739.57739257812 1.93 +175.107727050781 28410.375 20 +185.128898620605 57538.3051757812 40.5 +185.144317626953 3739.43701171875 2.63 +199.144180297852 6829.45703125 4.81 +240.998413085938 3096.86401367188 2.18 +244.528472900391 3161.3740234375 2.23 + +RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325 +AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 +XCMS groupid (grpid): 311 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. +102.055252075195 19285.34375 57.12 +103.058700561523 11779.50390625 34.89 +121.485000610352 2537.43798828125 7.52 +130.049957275391 33762.67578125 100 +131.053573608398 31767.23828125 94.09 +135.140594482422 2774.06518554688 8.22 +142.942428588867 2860.3330078125 8.47 +148.060012817383 26213.484375 77.64 +149.06379699707 17484.365234375 51.79 +242.084671020508 14739.18359375 43.66 +260.095520019531 9966.8857421875 29.52 + +RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325 +AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 +XCMS groupid (grpid): 311 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. +101.117088317871 2863.08325195312 2.86 +102.055404663086 61140.71484375 61.11 +103.05867767334 48864.07421875 48.84 +111.366973876953 2833.31323242188 2.83 +130.049995422363 95717.5625 95.66 +131.05354309082 100056.453125 100 +137.712448120117 2819.294921875 2.82 +145.24836730957 2623.4052734375 2.62 +148.060363769531 73409.34765625 73.37 +149.064056396484 78624.0078125 78.58 +168.065742492676 7964.74584960938 7.96 +168.085021972656 3935.74194335938 3.93 +169.069152832031 19103.474609375 19.09 +171.077941894531 3176.71948242188 3.17 +187.943496704102 2877.6943359375 2.88 +195.076248168945 5258.607421875 5.26 +196.0625 2881.5732421875 2.88 +196.079696655273 10778.5263671875 10.77 +197.063247680664 10964.5751953125 10.96 +200.51123046875 2897.78002929688 2.9 +214.070541381836 3659.35961914062 3.66 +214.089920043945 3769.673828125 3.77 +215.074676513672 16016.048828125 16.01 +216.662963867188 3348.08642578125 3.35 +241.082122802734 18428.041015625 18.42 +242.08576965332 19153.349609375 19.14 +243.068954467773 3263.1953125 3.26 +259.091766357422 11490.0615234375 11.48 +260.077758789062 3573.9892578125 3.57 +260.096435546875 13470.7333984375 13.46 +261.079376220703 10932.662109375 10.93 +278.105987548828 5054.4541015625 5.05 +296.483093261719 2672.47143554688 2.67 + +RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746 +AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 +XCMS groupid (grpid): 313 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. +102.055374145508 99060.15625 12.22 +104.053268432617 810346.25 100 +105.037216186523 4860.92724609375 0.6 +105.119819641113 3536.46728515625 0.44 +121.028755187988 4230.94873046875 0.52 +122.060264587402 48331.40625 5.96 +130.049957275391 166260.296875 20.52 +130.059768676758 5725.16845703125 0.71 +131.016021728516 21972.888671875 2.71 +133.031845092773 643111.375 79.36 +136.075653076172 6655.1328125 0.82 +138.59294128418 3106.81518554688 0.38 +140.033798217773 4807.77783203125 0.59 +140.070190429688 5408.396484375 0.67 +142.049545288086 3321.40600585938 0.41 +147.306976318359 3170.48095703125 0.39 +149.023406982422 131090.984375 16.18 +150.058334350586 539588 66.59 +153.8173828125 2858.638671875 0.35 +167.081314086914 15029.8408203125 1.85 +168.065551757812 121723.78125 15.02 +170.062957763672 31012.787109375 3.83 +185.091812133789 4823.31982421875 0.6 +186.126800537109 3235.509765625 0.4 +216.06852722168 75573.1875 9.33 +262.074645996094 45437.76171875 5.61 +279.099304199219 7316.77685546875 0.9 + +RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343 +AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 +XCMS groupid (grpid): 315 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. +116.985786437988 33421.9296875 31 +120.081001281738 11129.6591796875 10.32 +123.669364929199 2818.08227539062 2.61 +124.297996520996 2718.25439453125 2.52 +134.996856689453 30773.3515625 28.54 +135.777297973633 2776.31372070312 2.58 +140.002090454102 4177.95703125 3.88 +149.023239135742 11645.5498046875 10.8 +150.026840209961 13410.5322265625 12.44 +153.0068359375 5393.45361328125 5 +158.012222290039 11300.4365234375 10.48 +165.993804931641 5124.900390625 4.75 +169.017227172852 4493.04736328125 4.17 +183.03303527832 6156.767578125 5.71 +183.074356079102 4537.5751953125 4.21 +184.004486083984 34825.13671875 32.3 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280.048703311343 +AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 +XCMS groupid (grpid): 315 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 55 +PK$PEAK: m/z int. rel.int. +116.986145019531 90175.0546875 39.39 +122.500762939453 2979.67431640625 1.3 +126.041282653809 2491.48876953125 1.09 +134.996520996094 69683.921875 30.44 +135.49528503418 2877.74267578125 1.26 +136.076446533203 2825.89599609375 1.23 +140.002105712891 17324.423828125 7.57 +149.023315429688 6188.7568359375 2.7 +150.026840209961 14024.232421875 6.13 +153.00715637207 5269.6083984375 2.3 +158.012557983398 26838.8359375 11.72 +165.993453979492 21357.70703125 9.33 +169.017684936523 22446.642578125 9.8 +176.023086547852 3675.767578125 1.61 +181.017181396484 10685.3251953125 4.67 +183.033020019531 17021.66015625 7.43 +183.073638916016 4145.4111328125 1.81 +184.004364013672 93690.78125 40.92 +187.028121948242 27162.12109375 11.86 +189.010116577148 3022.36352539062 1.32 +192.032958984375 60132.24609375 26.26 +194.048858642578 45500.17578125 19.87 +196.004333496094 4326.826171875 1.89 +197.012634277344 5415.9453125 2.37 +199.027328491211 3211.62231445312 1.4 +201.04377746582 27710.078125 12.1 +202.015289306641 23209.02734375 10.14 +206.01237487793 16058.1005859375 7.01 +207.020263671875 28911.111328125 12.63 +208.028656005859 6188.95556640625 2.7 +209.879653930664 2802.0390625 1.22 +210.043792724609 56488.05859375 24.67 +212.058700561523 40054.265625 17.49 +214.049499511719 3524.46118164062 1.54 +220.028350830078 27485.8828125 12.01 +224.023071289062 51054.2734375 22.3 +225.031646728516 4745.40576171875 2.07 +233.060745239258 14478.4443359375 6.32 +235.028106689453 23754.62109375 10.38 +235.074905395508 17054.966796875 7.45 +238.038360595703 160082.4375 69.92 +242.033233642578 39547.27734375 17.27 +247.039764404297 10463.0517578125 4.57 +252.053573608398 3761.64624023438 1.64 +253.038848876953 11243.70703125 4.91 +256.048950195312 228947.234375 100 +258.058746337891 2875.9072265625 1.26 +260.416839599609 3550.6279296875 1.55 +261.054290771484 76607.53125 33.46 +274.060211181641 10396.4326171875 4.54 +279.064910888672 59201.4765625 25.86 +279.905609130859 3107.13793945312 1.36 +280.049163818359 13564.6298828125 5.92 +280.126281738281 3274.9765625 1.43 +302.081359863281 12904.4560546875 5.64 + +RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442 +AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 +XCMS groupid (grpid): 320 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. +101.264610290527 2750.7802734375 0.33 +103.05460357666 25212.22265625 3.05 +120.081024169922 825684.1875 100 +134.044647216797 5622.82958984375 0.68 +143.130569458008 2861.20629882812 0.35 +157.364059448242 2556.23803710938 0.31 +196.631576538086 2650.54321289062 0.32 +239.329803466797 2676.6943359375 0.32 + +RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442 +AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 +XCMS groupid (grpid): 320 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. +103.054763793945 34028.828125 3.95 +119.951507568359 2629.16333007812 0.31 +120.081024169922 861520.9375 100 +134.045181274414 4133.95068359375 0.48 +150.797470092773 2805.65991210938 0.33 +153.656585693359 2774.79541015625 0.32 +153.720336914062 3543.21435546875 0.41 +189.584426879883 3025.72802734375 0.35 +221.813919067383 2534.84301757812 0.29 +267.996520996094 2868.07666015625 0.33 + +RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311 +AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 +XCMS groupid (grpid): 329 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. +103.039367675781 34832.5 1.31 +110.035171508789 114180.3125 4.3 +110.071548461914 6402.4853515625 0.24 +115.039337158203 143172.0625 5.39 +115.047416687012 6747.39404296875 0.25 +116.07063293457 4897.9365234375 0.18 +128.045608520508 31904.515625 1.2 +133.0107421875 3597.33544921875 0.14 +133.049575805664 164647.703125 6.2 +136.014129638672 190198.140625 7.16 +142.105499267578 4813.17431640625 0.18 +153.040679931641 2656807.5 100 +154.024673461914 285199.78125 10.73 +154.037857055664 4174.63427734375 0.16 + +RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311 +AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 +XCMS groupid (grpid): 329 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. +102.877166748047 11391.2080078125 0.37 +103.039497375488 49776.1201171875 1.62 +108.379875183105 10036.453125 0.33 +110.035285949707 143627.953125 4.67 +110.071723937988 13147.5751953125 0.43 +115.039234161377 175429.3671875 5.7 +128.045913696289 20794.7055664062 0.68 +133.049644470215 212449.4140625 6.9 +136.014183044434 281728.5859375 9.15 +141.1025390625 4594.5947265625 0.15 +153.04069519043 3077888.125 100 +154.02466583252 313339.46875 10.18 +154.037643432617 3128.84204101562 0.1 +169.74462890625 11478.4873046875 0.37 +276.099914550781 12241.7314453125 0.4 +283.922821044922 10031.16015625 0.33 +301.9716796875 10684.52734375 0.35 + +RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825 +AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 +XCMS groupid (grpid): 332 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. +111.116577148438 2635.97485351562 3.74 +113.805793762207 2529.7333984375 3.59 +127.086990356445 3527.62426757812 5 +160.03483581543 3110.06176757812 4.41 +176.903930664062 2737.58935546875 3.88 +194.251007080078 2985.20288085938 4.23 +200.040542602539 2946.06127929688 4.18 +214.034713745117 5480.310546875 7.77 +230.111846923828 3778.5263671875 5.36 +269.040222167969 2981.3544921875 4.23 +287.050201416016 70541.3828125 100 +304.021636962891 2973.06982421875 4.21 + +RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624 +AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 +XCMS groupid (grpid): 346 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. +112.08748626709 146886.8125 0.82 +112.094039916992 21488.705078125 0.12 +113.071746826172 19570.8203125 0.11 +114.102615356445 20782.029296875 0.12 +115.087265014648 22572.4765625 0.13 +116.070877075195 1167010.625 6.51 +118.086471557617 17936758 100 +130.088272094727 18935.30078125 0.11 +130.097534179688 535976.9375 2.99 +157.108123779297 159862.4375 0.89 +158.092407226562 499801.9375 2.79 +173.093551635742 16882.005859375 0.09 +175.118896484375 6728599.5 37.51 +248.061279296875 26782.0078125 0.15 +287.312866210938 15858.4033203125 0.09 +303.088562011719 14864.9921875 0.08 +309.474395751953 14699.423828125 0.08 + +RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209 +AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 +XCMS groupid (grpid): 350 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. +100.039722442627 12031.2099609375 2.54 +100.112457275391 5225.68493652344 1.1 +112.039657592773 32027.3125 6.77 +127.03923034668 60730.89453125 12.83 +128.107070922852 40561.765625 8.57 +132.102081298828 59849.6616210938 12.65 +138.054832458496 10511.0197753906 2.22 +140.106895446777 12682.8193359375 2.68 +143.057556152344 38482.171875 8.13 +144.101852416992 66228.953125 14 +145.049644470215 13456.1767578125 2.84 +152.107192993164 4579.73913574219 0.97 +156.065551757812 4761.87841796875 1.01 +161.068344116211 44467.93359375 9.4 +164.107009887695 19570.392578125 4.14 +168.101737976074 17490.9350585938 3.7 +170.117485046387 17648.171875 3.73 +182.117607116699 6638.52709960938 1.4 +194.117454528809 11721.0415039062 2.48 +210.112579345703 24667.384765625 5.21 +212.128082275391 115336.734375 24.38 +230.138580322266 473169.375 100 +248.148956298828 50961.2109375 10.77 +258.133422851562 269774.625 57.01 +276.144012451172 289220.21875 61.12 +294.143478393555 9554.22521972656 2.02 + +RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209 +AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 +XCMS groupid (grpid): 350 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. +100.039489746094 6522.14233398438 1.53 +100.112659454346 4946.25122070312 1.16 +112.039413452148 31784.515625 7.46 +116.10737991333 19017.9599609375 4.47 +127.039138793945 61893.71484375 14.53 +128.107276916504 55615.92578125 13.06 +132.102005004883 104086 24.44 +138.054862976074 11433.484375 2.68 +143.057670593262 52916.5908203125 12.42 +144.101867675781 65417.16796875 15.36 +145.049507141113 9926.17553710938 2.33 +156.065483093262 13165.115234375 3.09 +161.068115234375 47137.53125 11.07 +164.10718536377 25592.5 6.01 +168.102005004883 14214.79296875 3.34 +170.117279052734 15149.2175292969 3.56 +182.11784362793 10405.2673339844 2.44 +194.117576599121 10729.6823730469 2.52 +210.112777709961 37187.39453125 8.73 +212.128158569336 111181.453125 26.11 +230.138656616211 425898.21875 100 +248.149322509766 51917.765625 12.19 +258.133483886719 255259.734375 59.93 +276.143981933594 275148.625 64.6 + +RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131 +AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 +XCMS groupid (grpid): 353 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. +102.055305480957 141662.953125 1.78 +103.047660827637 9096.5048828125 0.11 +103.054672241211 264597.71875 3.33 +120.08097076416 7940314 100 +130.049926757812 186572.046875 2.35 +131.049392700195 38053.90234375 0.48 +138.368667602539 5218.921875 0.07 +148.060348510742 534400.8125 6.73 +186.091201782227 6964.56787109375 0.09 +249.122787475586 20288.796875 0.26 +260.092071533203 5487.70556640625 0.07 +277.120513916016 6250.375 0.08 +288.727630615234 5923.0712890625 0.07 +295.12841796875 60264.61328125 0.76 + +RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131 +AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 +XCMS groupid (grpid): 353 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. +102.055358886719 142350.5625 1.73 +103.047714233398 7654.904296875 0.09 +103.054664611816 271591.96875 3.3 +120.080993652344 8218329 100 +130.049957275391 210526.734375 2.56 +131.049209594727 34446.6640625 0.42 +148.060363769531 533971.5625 6.5 +148.891082763672 5547.021484375 0.07 +177.852951049805 5688.75244140625 0.07 +249.123413085938 14290.17578125 0.17 +256.870849609375 6559.6240234375 0.08 +295.129028320312 57312.61328125 0.7 + +RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644 +AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 +XCMS groupid (grpid): 354 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. +104.107498168945 63030.7290039062 53.86 +110.071670532227 76296.015625 65.19 +115.257781982422 2642.28344726562 2.26 +118.906105041504 2871.60009765625 2.45 +120.003547668457 6084.94970703125 5.2 +123.053253173828 3333.92529296875 2.85 +124.03678894043 3061.91870117188 2.62 +128.03190612793 11512.23828125 9.84 +130.049224853516 2935.35913085938 2.51 +133.762710571289 3047.94458007812 2.6 +134.018844604492 117029.3671875 100 +136.075790405273 21574.76171875 18.44 +136.085235595703 3742.28735351562 3.2 +137.079330444336 24230.166015625 20.7 +151.047866821289 28315.765625 24.2 +151.084808349609 5592.81689453125 4.78 +152.031631469727 37479.58203125 32.03 +156.077331542969 11290.4443359375 9.65 +164.930252075195 31731.31640625 27.11 +169.058502197266 35980.2578125 30.74 +169.094802856445 6438.44775390625 5.5 +169.885345458984 2605.5 2.23 +170.042297363281 3210.34887695312 2.74 +170.32341003418 2779.20581054688 2.37 +177.031875610352 2798.62231445312 2.39 +178.946014404297 3806.83520507812 3.25 +180.001739501953 3170.61328125 2.71 +180.903701782227 14680.2548828125 12.54 +181.108383178711 12241.56640625 10.46 +191.078903198242 3137.82885742188 2.68 +196.959823608398 2773.84155273438 2.37 +209.103637695312 5807.6396484375 4.96 +211.106033325195 3517.22680664062 3.01 +229.981872558594 2980.67016601562 2.55 +238.989120483398 22953.4921875 19.61 +253.079711914062 4649.15576171875 3.97 +263.061492919922 3608.7255859375 3.08 +274.146240234375 3613.0380859375 3.09 +280.090270996094 10559.1611328125 9.02 +280.127960205078 4497.24267578125 3.84 +281.073272705078 3693.57568359375 3.16 +298.067657470703 6471.38916015625 5.53 +298.096527099609 23370.763671875 19.97 +298.135314941406 24276.166015625 20.74 + +RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644 +AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 +XCMS groupid (grpid): 354 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. +102.501098632812 2634.53149414062 0.88 +103.752471923828 3372.3203125 1.13 +104.107360839844 41061.3452148438 13.78 +104.779418945312 2619.09838867188 0.88 +105.110206604004 4535.83447265625 1.52 +110.07152557373 26736.4453125 8.97 +116.04727935791 24896.80078125 8.35 +119.049240112305 42550.78515625 14.28 +120.003631591797 12038.4755859375 4.04 +121.065811157227 4205.6630859375 1.41 +123.053741455078 3649.71142578125 1.22 +124.959274291992 3187.64526367188 1.07 +134.018905639648 95404.9453125 32.01 +136.075759887695 298005.65625 100 +151.04768371582 45033.75 15.11 +151.083587646484 11767.1416015625 3.95 +152.031875610352 34158.91796875 11.46 +160.036758422852 33066.51953125 11.1 +164.930053710938 26157.40234375 8.78 +168.170883178711 2864.22802734375 0.96 +169.058334350586 41951.765625 14.08 +169.094284057617 5771.51220703125 1.94 +180.001739501953 3173.91796875 1.07 +180.904067993164 15171.927734375 5.09 +197.080413818359 3280.55688476562 1.1 +229.070083618164 5290.5830078125 1.78 +233.934051513672 3479.39086914062 1.17 +235.103302001953 3239.46142578125 1.09 +238.991271972656 14557.9658203125 4.89 +253.078491210938 6074.93798828125 2.04 +280.08935546875 5121.08447265625 1.72 +281.074127197266 13575.4345703125 4.56 +297.119445800781 5748.119140625 1.93 +298.067443847656 8395.75 2.82 +298.100677490234 33910.890625 11.38 +298.133453369141 5547.06982421875 1.86 + +RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843 +AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 +XCMS groupid (grpid): 369 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. +111.092044830322 3689.33081054688 1.1 +114.091567993164 2964.439453125 0.88 +116.070892333984 336741.171875 100 +144.715606689453 2890.23486328125 0.86 +146.728607177734 3216.869140625 0.96 +157.096328735352 2906.3671875 0.86 +159.112663269043 52682.78515625 15.64 +161.510787963867 2920.07788085938 0.87 +167.081085205078 4721.88037109375 1.4 +167.082427978516 3902.92211914062 1.16 +171.076644897461 5985.89404296875 1.78 +185.092575073242 9461.61889648438 2.81 +185.409088134766 2896.890625 0.86 +187.107749938965 19301.447265625 5.73 +188.189697265625 3081.72094726562 0.92 +189.086227416992 25625.54296875 7.61 +203.102439880371 95567.90234375 28.38 +213.087356567383 9628.05590820312 2.86 +269.900512695312 3120.37036132812 0.93 +284.158935546875 3037.86303710938 0.9 + +RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843 +AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 +XCMS groupid (grpid): 369 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. +106.602005004883 2616.6298828125 0.82 +107.888076782227 2649.7861328125 0.83 +111.537490844727 2589.2255859375 0.81 +116.070934295654 320821.4296875 100 +120.955596923828 2879.787109375 0.9 +123.994163513184 2919.2646484375 0.91 +128.070510864258 3172.29931640625 0.99 +144.969955444336 3509.31982421875 1.09 +159.112831115723 48750.03515625 15.2 +163.092956542969 2640.06762695312 0.82 +167.081634521484 3563.13989257812 1.11 +171.076034545898 2725.41967773438 0.85 +185.092407226562 8112.4453125 2.53 +187.108116149902 21725.3291015625 6.77 +189.086410522461 20154.86328125 6.28 +203.102752685547 83764.61328125 26.11 +207.951904296875 2900.83618164062 0.9 +213.085845947266 4722.02392578125 1.47 +213.087280273438 3746.56909179688 1.17 +218.32536315918 3366.72143554688 1.05 + +RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144 +AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 +XCMS groupid (grpid): 373 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. +101.071479797363 17822.0859375 15.54 +110.024024963379 15201.4501953125 13.26 +124.03946685791 13353.3503417969 11.64 +127.050182342529 8833.57104492188 7.7 +129.102653503418 12090.6684570312 10.54 +138.091461181641 14730.0942382812 12.84 +141.065780639648 19658.943359375 17.14 +141.10228729248 35091.9375 30.6 +143.118049621582 114683.799316406 100 +155.045127868652 7941.7431640625 6.92 +155.117874145508 7368.30798339844 6.42 +158.092620849609 18440.1302490234 16.08 +169.060989379883 6376.5634765625 5.56 +171.112854003906 12748.3640136719 11.12 +172.072105407715 10276.8901367188 8.96 +182.129089355469 41506.6447753906 36.19 +183.113006591797 77941.12890625 67.96 +186.087425231934 9323.60034179688 8.13 +199.107467651367 10361.0107421875 9.03 +200.139541625977 11040.3430175781 9.63 +211.108421325684 14805.8862304688 12.91 +223.107292175293 15609.9038085938 13.61 + +RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144 +AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 +XCMS groupid (grpid): 373 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. +101.071395874023 18300.72265625 14.83 +110.023971557617 88799.8046875 71.98 +110.071678161621 4078.85327148438 3.31 +113.108039855957 4713.57666015625 3.82 +124.075775146484 4389.90283203125 3.56 +127.050109863281 4293.4560546875 3.48 +129.065963745117 4180.9111328125 3.39 +129.102508544922 11941.1533203125 9.68 +130.049957275391 123366.5 100 +131.045059204102 29113.298828125 23.6 +131.118392944336 12747.1845703125 10.33 +138.091598510742 18277.814453125 14.82 +141.065948486328 7267.92138671875 5.89 +141.102569580078 16653.923828125 13.5 +147.076400756836 62051.40625 50.3 +152.033843994141 5171.01904296875 4.19 +152.070327758789 4126.0048828125 3.34 +155.045593261719 5225.84326171875 4.24 +155.118270874023 7250.77001953125 5.88 +156.029037475586 113651.671875 92.13 +157.097305297852 11774.015625 9.54 +169.060745239258 11740.919921875 9.52 +169.234603881836 2946.80346679688 2.39 +170.044723510742 57504.55078125 46.61 +172.071853637695 12358.83984375 10.02 +173.055679321289 109214.0390625 88.53 +182.128372192383 23088.28125 18.72 +183.112823486328 70923.25 57.49 +186.08821105957 6221.98974609375 5.04 +187.071319580078 66795.359375 54.14 +190.082260131836 98184.53125 79.59 +199.106979370117 6042.24609375 4.9 +200.140121459961 12713.0029296875 10.31 +204.097839355469 68957.71875 55.9 +211.107452392578 22775.44140625 18.46 +224.080169677734 4738.3037109375 3.84 +226.79020690918 3202.00537109375 2.6 +228.13493347168 14781.4248046875 11.98 +258.145233154297 13773.197265625 11.16 +261.076416015625 4368.72607421875 3.54 +285.155242919922 5692.4150390625 4.61 + +RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271 +AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 +XCMS groupid (grpid): 379 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. +102.055488586426 3576.6201171875 2.29 +106.050354003906 46062.7578125 29.46 +114.09162902832 24265.951171875 15.52 +116.034889221191 3464.34204101562 2.22 +116.070938110352 47780.54296875 30.56 +118.086624145508 18764.42578125 12 +120.065841674805 5843.3857421875 3.74 +125.10701751709 6236.45361328125 3.99 +143.081573486328 16498.578125 10.55 +145.061111450195 4047.91162109375 2.59 +155.11897277832 3734.548828125 2.39 +157.060852050781 18543.07421875 11.86 +159.112808227539 156353.765625 100 +161.092071533203 46908.3671875 30 +173.128387451172 70398.625 45.03 +175.071090698242 33748.87890625 21.58 +183.11262512207 4677.25048828125 2.99 +187.107650756836 12120.2392578125 7.75 +189.086807250977 20967.38671875 13.41 +193.081909179688 63796.453125 40.8 +201.123672485352 34563.19140625 22.11 +205.117584228516 26845.326171875 17.17 +208.270767211914 3350.55541992188 2.14 +255.378860473633 3034.83129882812 1.94 +276.966583251953 3468.1474609375 2.22 +304.058044433594 3342.54663085938 2.14 +304.39501953125 3399.11840820312 2.17 + +RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271 +AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 +XCMS groupid (grpid): 379 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. +106.050323486328 74894.4453125 61.29 +112.64949798584 2889.20166015625 2.36 +116.070846557617 37102.015625 30.36 +118.086418151855 6624.6845703125 5.42 +125.107727050781 4460.64892578125 3.65 +143.081680297852 16651.744140625 13.63 +155.118011474609 5382.689453125 4.41 +157.061019897461 29957.42578125 24.52 +159.113739013672 3697.47241210938 3.03 +161.092239379883 22938.021484375 18.77 +166.177749633789 2888.244140625 2.36 +171.077407836914 4816.36328125 3.94 +173.128509521484 108080.40625 88.45 +175.071166992188 53143.015625 43.49 +183.112609863281 5233.77685546875 4.28 +189.08740234375 17957.861328125 14.7 +193.082046508789 122190.5546875 100 +198.921890258789 3008.00170898438 2.46 +201.122833251953 43605.234375 35.69 +202.244415283203 3381.41357421875 2.77 +205.118576049805 14258.4404296875 11.67 +207.097396850586 3845.00024414062 3.15 +219.135238647461 3163.32836914062 2.59 +270.143188476562 3606.33642578125 2.95 +309.902038574219 3108.3212890625 2.54 + +RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812 +AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 +XCMS groupid (grpid): 381 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. +133.049545288086 5159.76806640625 0.38 +155.031463623047 6253.12939453125 0.46 +156.391296386719 3223.2578125 0.24 +174.132141113281 6437.02978515625 0.47 +175.02262878418 1363466.75 100 +193.032424926758 3446.2578125 0.25 +193.298492431641 2871.95751953125 0.21 +216.04899597168 22096.67578125 1.62 +307.064575195312 124718.9375 9.15 + +RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812 +AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 +XCMS groupid (grpid): 381 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. +118.766929626465 2792.95947265625 0.22 +133.049179077148 4814.24609375 0.39 +155.032363891602 3902.88134765625 0.31 +173.128509521484 4659.6298828125 0.37 +174.131713867188 16377.5361328125 1.32 +175.022659301758 1243427.75 100 +194.809097290039 2825.58129882812 0.23 +216.04899597168 16765.642578125 1.35 +294.689575195312 3187.49096679688 0.26 +307.065185546875 100591.7265625 8.09 + +RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354 +AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 +XCMS groupid (grpid): 390 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. +101.071449279785 48478.1953125 7.27 +102.055252075195 7670.65087890625 1.15 +107.049453735352 45553.19921875 6.83 +110.155097961426 2676.5810546875 0.4 +112.037208557129 93422.6875 14.01 +118.064765930176 5521.37060546875 0.83 +119.049392700195 170980.6875 25.64 +128.505966186523 2817.84057617188 0.42 +129.102386474609 19331.947265625 2.9 +130.049987792969 634170.25 95.11 +130.086410522461 27528.513671875 4.13 +136.075637817383 666770.345214844 100 +140.068084716797 6223.75146484375 0.93 +142.047698974609 4177.8212890625 0.63 +147.044296264648 79662.3125 11.95 +147.076385498047 580076.5625 87 +147.112426757812 29871.99609375 4.48 +150.052597045898 58786.20703125 8.82 +164.070419311523 6033.85009765625 0.9 +165.054351806641 4315.41455078125 0.65 +171.076309204102 4954.19189453125 0.74 +181.097259521484 39991.01171875 6 +182.080657958984 3655.09594726562 0.55 +195.074569702148 17532.904296875 2.63 +202.086074829102 6956.16845703125 1.04 +208.992401123047 3394.27856445312 0.51 +211.104736328125 10040.5458984375 1.51 +213.083847045898 15632.0244140625 2.34 +221.125839233398 5832.0478515625 0.87 +239.136581420898 117392.2734375 17.61 +248.093536376953 5122.92138671875 0.77 +258.075561523438 4643.25 0.7 +266.110534667969 46120.03125 6.92 +274.932250976562 3154.478515625 0.47 +276.086181640625 35498.7421875 5.32 +293.112335205078 16164.1708984375 2.42 +304.273651123047 2863.95190429688 0.43 +310.14013671875 39121.29296875 5.87 +310.173431396484 160963.647949219 24.14 + +RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354 +AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 +XCMS groupid (grpid): 390 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. +112.037353515625 76872.484375 23.39 +122.226097106934 2590.57788085938 0.79 +136.075698852539 2975.9716796875 0.91 +140.068496704102 13813.8818359375 4.2 +150.052734375 64153.66796875 19.52 +150.443908691406 2979.03173828125 0.91 +152.053649902344 6134.9091796875 1.87 +161.502365112305 2828.345703125 0.86 +211.104782104492 17736.466796875 5.4 +221.125762939453 5041.767578125 1.53 +231.580581665039 2973.04028320312 0.9 +234.454711914062 2736.16625976562 0.83 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4262.61376953125 0.36 +130.0498046875 145157.779296875 12.33 +131.053817749023 35711.140625 3.03 +136.075729370117 1177616.46875 100 +137.061065673828 4383.38623046875 0.37 +137.079177856445 113667.5234375 9.65 +147.043998718262 180806.435546875 15.35 +147.076293945312 62146.0859375 5.28 +148.047470092773 6516.5263671875 0.55 +148.060165405273 5060.16064453125 0.43 +148.080047607422 35857.18359375 3.04 +148.084915161133 2965.43701171875 0.25 +151.880661010742 4251.25390625 0.36 +153.065856933594 15198.3740234375 1.29 +159.057067871094 2885.26391601562 0.25 +165.054618835449 766630.6171875 65.1 +166.294631958008 4826.2314453125 0.41 +182.081176757812 412447.921875 35.02 +192.803115844727 2815.35791015625 0.24 +202.086036682129 148282.361328125 12.59 +202.100662231445 5722.71240234375 0.49 +208.105499267578 5755.10595703125 0.49 +212.064331054688 61784.80859375 5.25 +247.107452392578 215120.8125 18.27 +248.091522216797 136433.484375 11.59 +248.334350585938 4942.72265625 0.42 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13018.21875 1.72 +121.065002441406 12987.8896484375 1.72 +123.044254302979 208349.65625 27.6 +125.071250915527 6366.970703125 0.84 +130.050018310547 172159.390625 22.81 +131.053527832031 22450.779296875 2.97 +134.996307373047 3666.89208984375 0.49 +136.075721740723 754809.5625 100 +137.060455322266 3380.46362304688 0.45 +137.079238891602 73919.7890625 9.79 +147.043998718262 116102.9453125 15.38 +147.076248168945 30451.986328125 4.03 +148.079696655273 18641.900390625 2.47 +153.065795898438 16919.931640625 2.24 +155.041900634766 2950.26489257812 0.39 +165.040451049805 6191.5 0.82 +165.054618835449 464759.328125 61.57 +173.486709594727 3112.88696289062 0.41 +176.294235229492 3482.40258789062 0.46 +182.081199645996 293733.625 38.91 +202.086235046387 92862.9609375 12.3 +208.10578918457 6299.55322265625 0.83 +212.064117431641 20118.21875 2.67 +212.546920776367 3294.35961914062 0.44 +215.030548095703 2844.96044921875 0.38 +219.112503051758 3053.4462890625 0.4 +220.097061157227 4142.263671875 0.55 +225.296691894531 3369.232421875 0.45 +246.04460144043 4092.14892578125 0.54 +247.107719421387 105158.956542969 13.93 +248.091094970703 87041.5234375 11.53 +266.758697509766 3608.98876953125 0.48 +293.114105224609 29779.12890625 3.95 +294.096649169922 58689.56640625 7.78 +311.13134765625 28442.384765625 3.77 +311.138702392578 3576.6796875 0.47 +313.788848876953 3409.77734375 0.45 +320.026641845703 3267.57104492188 0.43 + +RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203 +AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 +XCMS groupid (grpid): 397 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. +101.695213317871 3385.59912109375 42.51 +123.04426574707 3538.955078125 44.44 +126.253456115723 3662.13037109375 45.98 +136.07536315918 5355.38623046875 67.25 +145.595932006836 3384.28491210938 42.5 +165.05485534668 7963.8818359375 100 +182.080932617188 4217.93798828125 52.96 +183.308929443359 3979.28833007812 49.97 +190.214126586914 3634.75854492188 45.64 +275.897308349609 4505.84912109375 56.58 +313.157958984375 4618.80029296875 58 +324.759063720703 3623.89794921875 45.5 + +RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203 +AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 +XCMS groupid (grpid): 397 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. +101.525428771973 4244.95068359375 26.63 +119.048828125 4152.005859375 26.04 +123.043998718262 4032.08984375 25.29 +124.907073974609 4038.091796875 25.33 +130.359146118164 3944.45581054688 24.74 +136.075454711914 9064.216796875 56.86 +150.716735839844 4027.36254882812 25.26 +165.054809570312 15942.01171875 100 +285.324310302734 4988.541015625 31.29 +313.157501220703 6084.83349609375 38.17 +329.386474609375 3902.72241210938 24.48 + +RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594 +AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 +XCMS groupid (grpid): 407 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 59 +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 +111.924682617188 2987.87060546875 1.5 +113.071136474609 3521.54345703125 1.77 +113.107749938965 4745.8115234375 2.38 +116.03458404541 7157.07080078125 3.59 +118.086532592773 152523.0625 76.46 +124.039489746094 95420.796875 47.83 +124.0751953125 5830.203125 2.92 +125.355590820312 2952.05908203125 1.48 +127.08674621582 14919.6650390625 7.48 +129.065933227539 16939.873046875 8.49 +129.102073669434 5174.90893554688 2.59 +129.56950378418 3229.58862304688 1.62 +131.118225097656 17803.7077636719 8.92 +133.050811767578 7192.8984375 3.61 +133.060806274414 179811.671875 90.14 +138.091178894043 11768.0251464844 5.9 +141.065505981445 5540.62353515625 2.78 +141.102127075195 18097.263671875 9.07 +141.112274169922 3000.49243164062 1.5 +143.117965698242 4690.75146484375 2.35 +145.060546875 39804.20703125 19.95 +154.09748840332 199481.4375 100 +154.110397338867 6653.892578125 3.34 +155.015762329102 4930.830078125 2.47 +155.081466674805 134560.96875 67.46 +155.117683410645 9135.45166015625 4.58 +155.152099609375 3026.45239257812 1.52 +157.133438110352 94024.890625 47.13 +158.092193603516 6244.7109375 3.13 +169.060424804688 5067.861328125 2.54 +170.044631958008 96956.9140625 48.6 +172.10791015625 36266.9609375 18.18 +178.415512084961 2798.56494140625 1.4 +182.092483520508 98820.796875 49.54 +182.128387451172 56813.08203125 28.48 +183.076568603516 32172.50390625 16.13 +183.112602233887 49895.705078125 25.01 +185.128265380859 24880.546875 12.47 +186.08716583252 24211.0078125 12.14 +187.071311950684 88360.20703125 44.29 +189.123641967773 17734.556640625 8.89 +196.948913574219 2996.55834960938 1.5 +200.103057861328 19847.759765625 9.95 +200.139114379883 16344.5825195312 8.19 +201.124221801758 4613.8994140625 2.31 +204.097801208496 76574.49609375 38.39 +208.096878051758 5119.6318359375 2.57 +210.124572753906 14695.6591796875 7.37 +211.107757568359 18789.5859375 9.42 +225.123199462891 4797.7587890625 2.41 +228.134841918945 26519.537109375 13.29 +245.35807800293 3679.95971679688 1.84 +255.133773803711 6747.7666015625 3.38 +272.159423828125 10641.6845703125 5.33 +299.171508789062 68947.8515625 34.56 +317.116455078125 4209.64306640625 2.11 + +RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627 +AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 +XCMS groupid (grpid): 415 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 57 +PK$PEAK: m/z int. rel.int. +101.07137298584 142424.026367188 20.63 +101.206703186035 3570.3681640625 0.52 +102.055252075195 27374.044921875 3.96 +108.080657958984 4892.19140625 0.71 +110.071418762207 3555.12036132812 0.51 +110.096794128418 54158.46875 7.84 +110.366577148438 3414.05200195312 0.49 +112.07600402832 36202.1142578125 5.24 +112.1123046875 27374.921875 3.96 +113.071319580078 5805.10498046875 0.84 +118.08650970459 23935.267578125 3.47 +120.065795898438 58136.41796875 8.42 +122.827262878418 3484.9326171875 0.5 +128.107086181641 210197.671875 30.44 +129.102355957031 82072.0234375 11.89 +130.049896240234 16937.451171875 2.45 +130.086380004883 199416.578125 28.88 +138.091171264648 7357.27392578125 1.07 +140.070541381836 5268.96630859375 0.76 +141.065765380859 4294.599609375 0.62 +142.122650146484 7350.7763671875 1.06 +144.101974487305 3663.02099609375 0.53 +145.727447509766 2849.14697265625 0.41 +155.117385864258 29359.177734375 4.25 +155.1181640625 6593.67626953125 0.95 +155.306137084961 2754.38598632812 0.4 +156.077651977539 3957.36669921875 0.57 +157.097229003906 26848.1309814453 3.89 +159.076278686523 6903.923828125 1 +165.269470214844 2941.64770507812 0.43 +173.128372192383 690476.158203125 100 +175.107727050781 91529.421875 13.26 +183.112777709961 4876.37744140625 0.71 +185.092567443848 10005.0098876953 1.45 +187.14387512207 13825.490234375 2 +189.085006713867 4207.75341796875 0.61 +196.677001953125 3836.27905273438 0.56 +201.123428344727 73593.9106445312 10.66 +201.141998291016 4870.205078125 0.71 +203.102630615234 43762.265625 6.34 +206.069625854492 3313.53002929688 0.48 +207.098205566406 13862.3974609375 2.01 +212.083724975586 2866.78637695312 0.42 +219.133544921875 27715.28515625 4.01 +221.113983154297 5093.689453125 0.74 +224.081085205078 4853.96435546875 0.7 +229.116897583008 2883.51318359375 0.42 +237.601058959961 2892.41748046875 0.42 +241.118682861328 6213.60546875 0.9 +258.146148681641 25527.23828125 3.7 +259.129089355469 6648.86767578125 0.96 +263.309234619141 3296.20361328125 0.48 +302.170257568359 15380.2099609375 2.23 +304.179077148438 2929.642578125 0.42 +307.448608398438 2918.53735351562 0.42 +320.157135009766 5962.02001953125 0.86 +343.174377441406 4363.37353515625 0.63 + +RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627 +AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 +XCMS groupid (grpid): 415 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 54 +PK$PEAK: m/z int. rel.int. +100.63224029541 2963.869140625 0.38 +101.071418762207 155925.477294922 19.93 +102.055290222168 22224.041015625 2.84 +108.081634521484 10953.9453125 1.4 +110.07160949707 5812.294921875 0.74 +110.096832275391 50952.4140625 6.51 +112.075973510742 33902.9326171875 4.33 +112.112701416016 25964.544921875 3.32 +112.67554473877 3376.37451171875 0.43 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5501.28271484375 0.7 +185.092109680176 7670.46264648438 0.98 +185.542449951172 2855.73461914062 0.37 +185.871612548828 3396.39013671875 0.43 +187.072006225586 5646.04931640625 0.72 +187.14453125 13237.7275390625 1.69 +201.123558044434 90016.916015625 11.51 +203.103271484375 37406.94921875 4.78 +206.911346435547 3781.48364257812 0.48 +207.097763061523 12926.41796875 1.65 +219.134170532227 27957.478515625 3.57 +224.080871582031 4288.7607421875 0.55 +258.145782470703 27850.513671875 3.56 +259.127563476562 6199.59521484375 0.79 +265.652374267578 3211.76806640625 0.41 +276.698638916016 3204.525390625 0.41 +279.226867675781 3227.61767578125 0.41 +291.824340820312 2872.27758789062 0.37 +302.171600341797 14686.783203125 1.88 +342.055236816406 3642.53344726562 0.47 + +RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119 +AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 +XCMS groupid (grpid): 423 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. +129.365707397461 3141.83325195312 52.63 +155.72932434082 2785.9228515625 46.67 +190.997634887695 3309.103515625 55.44 +323.039398193359 5969.2158203125 100 + +RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119 +AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 +XCMS groupid (grpid): 423 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. +106.13370513916 3051.279296875 23.05 +128.50553894043 3386.35693359375 25.58 +137.635299682617 2781.98217773438 21.02 +144.017776489258 2624.34545898438 19.83 +153.065856933594 2935.0458984375 22.17 +174.750671386719 2664.54467773438 20.13 +179.621505737305 2628.43286132812 19.86 +190.996322631836 6637.37841796875 50.14 +211.282440185547 2709.78198242188 20.47 +212.091339111328 2775.75756835938 20.97 +222.567947387695 2769.4775390625 20.92 +256.982543945312 3841.45336914062 29.02 +305.012542724609 5284.28857421875 39.92 +323.039276123047 13236.58203125 100 +344.520050048828 3327.75537109375 25.14 +348.558624267578 3066.99365234375 23.17 + +RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903 +AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 +XCMS groupid (grpid): 429 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. +110.071594238281 18136.025390625 100 +111.771446228027 2785.8037109375 15.36 +117.990272521973 2784.25244140625 15.35 +156.076690673828 14272.5439453125 78.7 +165.825180053711 2898.11499023438 15.98 +202.852157592773 3820.03295898438 21.06 +255.132080078125 4374.06005859375 24.12 +309.125244140625 6484.82861328125 35.76 + +RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007 +AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 +XCMS groupid (grpid): 443 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. +102.05542755127 26123.17578125 43.2 +109.076393127441 4476.58837890625 7.4 +157.133689880371 51649.9677734375 85.42 +201.086990356445 60467.7214355469 100 +219.097457885742 39047.7158203125 64.58 +233.113204956055 43104.4912109375 71.29 + +RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007 +AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 +XCMS groupid (grpid): 443 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. +102.055435180664 27922.4780273438 36.54 +130.049758911133 24178.3735351562 31.64 +157.133659362793 76408.0869140625 100 +233.113571166992 44630.1259765625 58.41 + +RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283 +AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 +XCMS groupid (grpid): 450 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. +102.055374145508 34924.125 11.94 +105.638916015625 2670.29809570312 0.91 +115.054656982422 6235.50390625 2.13 +117.057525634766 7535.74072265625 2.58 +117.070014953613 3981.421875 1.36 +118.06526184082 3313.49340820312 1.13 +130.050109863281 5298.71533203125 1.81 +130.065170288086 154406.5 52.78 +130.162689208984 3056.7685546875 1.04 +132.071838378906 3012.13842773438 1.03 +132.081115722656 124344.254394531 42.51 +132.654556274414 3404.462890625 1.16 +142.065338134766 21583.1640625 7.38 +144.081016540527 114671.080444336 39.2 +146.03205871582 3363.439453125 1.15 +148.061050415039 5300.45068359375 1.81 +159.091682434082 292531.884277344 100 +160.075546264648 34526.1875 11.8 +160.095016479492 10559.4853515625 3.61 +161.097595214844 4805.8994140625 1.64 +170.059982299805 211147.203125 72.18 +170.158843994141 3004.7626953125 1.03 +172.07551574707 4901.2236328125 1.68 +182.887130737305 3075.35620117188 1.05 +185.055389404297 3717.88793945312 1.27 +187.143936157227 3376.67846679688 1.15 +188.070907592773 6617.0166015625 2.26 +194.829803466797 3063.95654296875 1.05 +200.221343994141 3180.76538085938 1.09 +237.655975341797 2828.33325195312 0.97 +271.107147216797 3924.17333984375 1.34 +278.594848632812 3003.77319335938 1.03 +290.107299804688 6318.23876953125 2.16 +292.225799560547 2910.02954101562 0.99 +299.102294921875 15727.2548828125 5.38 +317.113159179688 89027.9609375 30.43 +319.119873046875 3982.1943359375 1.36 +326.211242675781 3113.96240234375 1.06 +341.972106933594 3192.58032226562 1.09 +347.064605712891 3606.46557617188 1.23 + +RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283 +AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 +XCMS groupid (grpid): 450 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. +102.039459228516 3126.5771484375 1.66 +102.05541229248 22925.572265625 12.18 +115.054595947266 4878.6552734375 2.59 +117.05744934082 4621.91650390625 2.46 +130.050003051758 4437.884765625 2.36 +130.065055847168 50121.8770751953 26.63 +132.080993652344 80571.0190429688 42.81 +134.146469116211 3342.78857421875 1.78 +142.065338134766 25176.822265625 13.38 +142.121871948242 2997.10668945312 1.59 +144.080917358398 76872.9123535156 40.85 +156.029846191406 3091.78295898438 1.64 +159.091720581055 188204.9296875 100 +160.075439453125 19693.373046875 10.46 +160.094833374023 12418.2783203125 6.6 +170.059867858887 65065.7559814453 34.57 +171.062759399414 3257.57153320312 1.73 +175.081741333008 3287.94970703125 1.75 +185.056060791016 4413.828125 2.35 +187.143753051758 3404.30590820312 1.81 +188.07096862793 4698.71533203125 2.5 +211.62971496582 2979.23071289062 1.58 +237.822662353516 3933.26025390625 2.09 +243.971221923828 3058.2705078125 1.62 +267.561004638672 3180.29345703125 1.69 +275.105682373047 4434.3291015625 2.36 +290.108581542969 7415.12744140625 3.94 +299.102355957031 15771.7763671875 8.38 +317.112731933594 53765.765625 28.57 +331.68310546875 3073.66259765625 1.63 + +RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472 +AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 +XCMS groupid (grpid): 451 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. +109.028854370117 77211.3671875 100 +112.417579650879 2861.51879882812 3.71 +116.994819641113 14928.2919921875 19.33 +120.833572387695 2670.53662109375 3.46 +124.93717956543 4491.90380859375 5.82 +127.038955688477 18605.169921875 24.1 +140.010711669922 17025.10546875 22.05 +142.948211669922 6705.46044921875 8.68 +145.049789428711 6557.4921875 8.49 +162.45671081543 3080.2978515625 3.99 +163.060287475586 22311.455078125 28.9 +164.930374145508 42782.25390625 55.41 +173.020812988281 63736.734375 82.55 +178.944793701172 22036.150390625 28.54 +215.009567260742 14709.431640625 19.05 +218.967132568359 51529.28515625 66.74 +236.957992553711 29484.544921875 38.19 +244.980163574219 4468.62158203125 5.79 +261.036590576172 47865.4765625 61.99 +273.154998779297 3246.16064453125 4.2 +276.924835205078 5296.65771484375 6.86 +316.950531005859 7445.36279296875 9.64 +335.071899414062 3603.01391601562 4.67 + +RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949 +AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 +XCMS groupid (grpid): 479 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. +101.071441650391 38855.85546875 15.57 +102.055362701416 15487.4990234375 6.2 +106.050285339355 66337.3125 26.57 +120.065902709961 29009.529296875 11.62 +129.066116333008 60496.7890625 24.23 +129.102470397949 10048.8530273438 4.03 +130.050033569336 20780.3076171875 8.32 +131.117866516113 46905.7756347656 18.79 +133.060775756836 12427.3515625 4.98 +136.061645507812 90744.3984375 36.35 +138.091415405273 14158.41796875 5.67 +147.076156616211 5174.88916015625 2.07 +154.049865722656 16886.4985351562 6.76 +157.061103820801 11410.8273925781 4.57 +169.133522033691 34432.833984375 13.79 +171.075454711914 14816.5717773438 5.94 +173.128326416016 10818.0096435547 4.33 +183.113021850586 27507.544921875 11.02 +187.144248962402 44250.6684570312 17.73 +196.144470214844 249633.48046875 100 +197.128448486328 104142.390625 41.72 +199.071197509766 12615.224609375 5.05 +200.05534362793 19542.0102539062 7.83 +200.139198303223 16877.7907714844 6.76 +211.107528686523 22957.8161621094 9.2 +214.154998779297 81418.5380859375 32.62 +216.097595214844 94867.9609375 38 +217.081878662109 45287.48046875 18.14 +224.139167785645 42035.3784179688 16.84 +225.123306274414 20626.63671875 8.26 +228.134223937988 7684.0546875 3.08 +230.113746643066 16533.8125 6.62 +234.108215332031 17959.0493164062 7.19 +242.15062713623 17147.7495117188 6.87 +329.181610107422 16518.06640625 6.62 +347.136184692383 4085.76953125 1.64 + +RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949 +AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 +XCMS groupid (grpid): 479 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. +101.071472167969 45171.87890625 15.13 +102.055507659912 11715.1706542969 3.92 +106.050277709961 94428.2109375 31.63 +119.081886291504 20982.5908203125 7.03 +120.065902709961 44412.1796875 14.88 +129.065979003906 17099.861328125 5.73 +129.10262298584 6296.30126953125 2.11 +130.049995422363 43451.9609375 14.55 +131.117980957031 70131.5363769531 23.49 +133.060958862305 7111.97705078125 2.38 +136.061737060547 77739.6875 26.04 +138.091125488281 20410.3193359375 6.84 +142.123107910156 4127.76293945312 1.38 +147.076416015625 37106.916015625 12.43 +155.117904663086 11958.1408691406 4.01 +169.133430480957 38866.642578125 13.02 +171.076217651367 17129.9819335938 5.74 +173.128471374512 27745.3078613281 9.29 +183.112846374512 22428.4895019531 7.51 +187.144104003906 26486.3369140625 8.87 +195.076560974121 4683.19836425781 1.57 +196.144493103027 298536.97265625 100 +197.127998352051 244996.711914062 82.07 +199.071243286133 31779.052734375 10.64 +200.139312744141 21929.404296875 7.35 +211.108215332031 27270.3000488281 9.13 +214.154899597168 117050.339355469 39.21 +216.097808837891 64064.9287109375 21.46 +217.081855773926 51523.7978515625 17.26 +225.123397827148 34381.244140625 11.52 +228.13459777832 7211.38134765625 2.42 +234.108520507812 27310.677734375 9.15 +242.149490356445 26381.802734375 8.84 +329.181365966797 6031.48583984375 2.02 + +RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513 +AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 +XCMS groupid (grpid): 488 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. +105.000904083252 16339.5595703125 2.95 +105.978302001953 16388.6499023438 2.96 +117.996154785156 6805.88110351562 1.23 +120.081001281738 12795.6015625 2.31 +122.027229309082 553689.875 100 +130.049987792969 83805.9453125 15.14 +131.993957519531 7682.41979980469 1.39 +153.065650939941 19282.65625 3.48 +155.081192016602 14691.1552734375 2.65 +177.999130249023 88241.15625 15.94 +181.060745239258 13317.8837890625 2.41 +185.037841796875 56057.61328125 10.12 +195.025650024414 155284.953125 28.05 +199.071708679199 22317.4033203125 4.03 +205.994300842285 15936.7641601562 2.88 +223.020401000977 77419.640625 13.98 +231.043319702148 218621.484375 39.48 +289.030120849609 19431.6870117188 3.51 +335.035934448242 6131.04125976562 1.11 + +RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513 +AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 +XCMS groupid (grpid): 488 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. +102.055809020996 3488.69775390625 0.63 +105.00089263916 16334.1181640625 2.96 +105.978260040283 15315.5444335938 2.77 +114.001266479492 4553.93688964844 0.82 +117.995872497559 6745.97436523438 1.22 +120.081207275391 13251.1450195312 2.4 +122.027244567871 552551.75 100 +130.050048828125 89298.3984375 16.16 +153.065902709961 21011.271484375 3.8 +155.081451416016 13185.5791015625 2.39 +159.021842956543 3775.62109375 0.68 +177.998962402344 79399.4765625 14.37 +181.061080932617 6710.4765625 1.21 +185.03791809082 60947.17578125 11.03 +195.025588989258 165717.125 29.99 +199.071365356445 30928.1953125 5.6 +205.993774414062 10139.4860839844 1.84 +223.020645141602 73948.546875 13.38 +231.04328918457 206556.171875 37.38 +289.031402587891 22851.3984375 4.14 +335.03662109375 9595.59008789062 1.74 + +RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043 +AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 +XCMS groupid (grpid): 513 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 85 +PK$PEAK: m/z int. rel.int. +100.039588928223 12111.5087890625 4.67 +107.049629211426 4299.3486328125 1.66 +110.023170471191 3329.40161132812 1.28 +113.107704162598 4920.34716796875 1.9 +116.034530639648 7970.45849609375 3.07 +116.070457458496 3458.05126953125 1.33 +116.985847473145 13577.693359375 5.23 +119.073257446289 52893.6640625 20.38 +130.049957275391 20132.3671875 7.76 +133.060897827148 144405.171875 55.65 +134.060043334961 17994.07421875 6.93 +134.981506347656 5619.01708984375 2.17 +135.068466186523 23966.64453125 9.24 +138.09162902832 13969.5419921875 5.38 +141.102188110352 37979.31640625 14.64 +143.118011474609 7567.67626953125 2.92 +147.076568603516 19166.4921875 7.39 +155.117233276367 6305.6201171875 2.43 +156.102005004883 36974.96875 14.25 +158.013305664062 4057.98681640625 1.56 +165.070190429688 5099.9306640625 1.97 +171.112991333008 4143.97216796875 1.6 +173.092239379883 15757.16796875 6.07 +179.085739135742 7024.31640625 2.71 +181.064788818359 5268.21240234375 2.03 +181.101837158203 5614.2802734375 2.16 +183.080139160156 12282.3447265625 4.73 +183.113555908203 29961.744140625 11.55 +184.096923828125 12666.150390625 4.88 +187.075881958008 4133.361328125 1.59 +187.142852783203 3805.51293945312 1.47 +188.072265625 11006.3916015625 4.24 +189.04345703125 4672.9296875 1.8 +191.085342407227 22742.767578125 8.76 +194.072357177734 13341.189453125 5.14 +195.080490112305 19792.763671875 7.63 +201.123229980469 259482.203125 100 +207.079467773438 39465.890625 15.21 +209.096343994141 56589.96875 21.81 +210.067993164062 4406.3505859375 1.7 +211.075164794922 20023.044921875 7.72 +213.090377807617 18122.58984375 6.98 +215.072402954102 3484.60229492188 1.34 +219.079452514648 26361.6953125 10.16 +221.060852050781 4412.328125 1.7 +222.067459106445 3540.63134765625 1.36 +223.074951171875 7758.408203125 2.99 +224.080169677734 7972.9208984375 3.07 +225.090362548828 25800.498046875 9.94 +229.083251953125 3768.3662109375 1.45 +229.118225097656 12735.6953125 4.91 +230.070190429688 5364.15283203125 2.07 +235.075057983398 126146.1484375 48.61 +237.090667724609 160906.78125 62.01 +239.069213867188 14495.7060546875 5.59 +240.101486206055 4774.25439453125 1.84 +241.085800170898 46825.71484375 18.05 +242.118072509766 7847.2568359375 3.02 +248.07975769043 6978.37646484375 2.69 +248.124008178711 5452.91552734375 2.1 +252.101409912109 75927.4921875 29.26 +253.086029052734 26955.53515625 10.39 +254.117233276367 172187.140625 66.36 +256.095886230469 16094.89453125 6.2 +256.129821777344 3579.3505859375 1.38 +257.084869384766 6229.66748046875 2.4 +263.070037841797 17579.080078125 6.77 +265.084991455078 22661.712890625 8.73 +269.128082275391 117529.4765625 45.29 +270.111968994141 75451.5546875 29.08 +271.095458984375 6631.2734375 2.56 +280.097412109375 8217.4287109375 3.17 +281.081176757812 37312.8984375 14.38 +281.109832763672 5784.72265625 2.23 +283.096374511719 65701.3984375 25.32 +298.107055664062 90345.890625 34.82 +299.091491699219 8044.08203125 3.1 +300.122497558594 13494.9658203125 5.2 +315.133636474609 233480.109375 89.98 +316.117401123047 35712.87890625 13.76 +319.153411865234 5623.4189453125 2.17 +327.087799072266 5716.10888671875 2.2 +343.513671875 4175.29833984375 1.61 +344.113220214844 18831.517578125 7.26 +361.139190673828 34313.515625 13.22 + +RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631 +AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 +XCMS groupid (grpid): 515 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. +101.071388244629 21639.20703125 9.06 +102.055397033691 133039.03125 55.68 +116.071235656738 6828.22705078125 2.86 +120.065765380859 130987.234375 54.82 +130.049713134766 31560.658203125 13.21 +140.070526123047 15615.0712890625 6.53 +142.122497558594 13916.052734375 5.82 +143.118209838867 4314.509765625 1.81 +148.060516357422 5441.0029296875 2.28 +152.107116699219 3751.466796875 1.57 +170.118240356445 7807.0615234375 3.27 +185.091690063477 8135.95751953125 3.4 +187.144073486328 89444.8828125 37.43 +197.12907409668 16842.912109375 7.05 +213.086547851562 81395.3359375 34.06 +215.138931274414 238945.421875 100 +231.097518920898 133114.140625 55.71 +231.119110107422 6252.3779296875 2.62 +231.143371582031 3239.9208984375 1.36 +242.328903198242 3181.13891601562 1.33 +243.133941650391 51009.54296875 21.35 +249.107604980469 10863.931640625 4.55 + +RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631 +AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 +XCMS groupid (grpid): 515 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. +101.071533203125 23256.37109375 10.65 +102.055381774902 115666.3125 52.95 +102.202476501465 3083.99609375 1.41 +112.222114562988 3042.80590820312 1.39 +120.065734863281 114522.625 52.43 +130.049789428711 26518.72265625 12.14 +140.070571899414 7451.79248046875 3.41 +142.122940063477 7232.68798828125 3.31 +143.118148803711 3675.23364257812 1.68 +148.061187744141 3808.60888671875 1.74 +154.849838256836 3004.14819335938 1.38 +169.06022644043 4621.54443359375 2.12 +170.11799621582 7611.681640625 3.48 +185.09260559082 14651.4423828125 6.71 +187.144119262695 120661.4453125 55.24 +197.129119873047 4198.2587890625 1.92 +202.127166748047 4503.88134765625 2.06 +213.087188720703 76450.1328125 35 +215.139007568359 218449.890625 100 +231.097671508789 138937.828125 63.6 +238.79475402832 3672.62524414062 1.68 +243.133636474609 43720.54296875 20.01 +249.107650756836 5705.5341796875 2.61 + +RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281 +AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 +XCMS groupid (grpid): 518 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. +100.313407897949 6955.587890625 2.46 +103.620452880859 5906.43359375 2.09 +119.049507141113 64195.64453125 22.75 +120.495223999023 7355.00341796875 2.61 +123.044242858887 108771.984375 38.55 +124.589881896973 6751.685546875 2.39 +136.07568359375 282181.375 100 +147.044326782227 42011.515625 14.89 +152.85009765625 7171.017578125 2.54 +165.054473876953 226403.40625 80.23 +182.081146240234 131745.671875 46.69 +215.139312744141 8024.45361328125 2.84 +216.112915039062 12873.7197265625 4.56 +216.143112182617 8893.7724609375 3.15 +351.907806396484 7833.08203125 2.78 +362.615264892578 7317.9599609375 2.59 + +RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281 +AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 +XCMS groupid (grpid): 518 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. +119.049301147461 70843.5703125 21.06 +123.044204711914 107581.75 31.98 +136.075729370117 336374.71875 100 +147.043792724609 58860.91015625 17.5 +160.325393676758 6112.95458984375 1.82 +165.054580688477 253447.875 75.35 +182.081176757812 139566.4375 41.49 +216.112899780273 12982.91015625 3.86 +246.316207885742 5869.61962890625 1.74 +253.381652832031 6271.06396484375 1.86 +353.493469238281 6891.98046875 2.05 + +RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373 +AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 +XCMS groupid (grpid): 537 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. +113.532424926758 3462.68896484375 100 +117.139762878418 3111.56518554688 89.86 +141.411041259766 2775.10424804688 80.14 +159.579620361328 2853.40112304688 82.4 +165.934677124023 2729.99926757812 78.84 + +RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947 +AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 +XCMS groupid (grpid): 551 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. +101.071388244629 10320.2995605469 12.87 +102.055366516113 13112.5480957031 16.36 +116.034637451172 3510.90710449219 4.38 +129.066009521484 15192.037109375 18.95 +129.102279663086 13733.3583984375 17.13 +130.049987792969 80171.9140625 100 +130.086296081543 5697.1201171875 7.11 +133.060890197754 13363.5390625 16.67 +134.044990539551 19081.3818359375 23.8 +138.091339111328 3703.9326171875 4.62 +141.102409362793 13339.2260742188 16.64 +147.076431274414 57417.9453125 71.62 +148.060569763184 4422.49047851562 5.52 +183.113189697266 5971.2109375 7.45 +187.107246398926 36474.6630859375 45.5 +196.144485473633 13343.3974609375 16.64 +197.128677368164 16694.6728515625 20.82 +200.139434814453 7096.67138671875 8.85 +201.123291015625 49165.94921875 61.33 +215.139579772949 31059.5698242188 38.74 +229.11856842041 7129.09887695312 8.89 + +RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947 +AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 +XCMS groupid (grpid): 551 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. +101.071418762207 15644.1923828125 37.42 +102.055549621582 26777.037109375 64.04 +129.066070556641 6207.2783203125 14.85 +129.10237121582 12822.3798828125 30.67 +130.049926757812 37559.9716796875 89.83 +133.060806274414 14907.283203125 35.65 +134.044662475586 5043.2861328125 12.06 +138.091209411621 4456.18994140625 10.66 +141.102203369141 10635.4230957031 25.44 +147.076293945312 41811.7578125 100 +148.060348510742 4282.16796875 10.24 +155.117980957031 10163.3474121094 24.31 +183.113204956055 16438.5219726562 39.32 +187.107887268066 23889.115234375 57.13 +196.144416809082 17163.5512695312 41.05 +197.128570556641 21672.10546875 51.83 +200.139213562012 24325.0087890625 58.18 +201.123519897461 21752.84765625 52.03 +215.13939666748 15364.1811523438 36.75 +229.117965698242 6342.74047851562 15.17 +244.092918395996 9322.70654296875 22.3 + +RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203 +AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 +XCMS groupid (grpid): 596 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. +102.766708374023 3929.609375 7.41 +117.806762695312 3366.19604492188 6.35 +118.686012268066 3622.3388671875 6.83 +123.743171691895 3217.89379882812 6.07 +125.071006774902 5570.35595703125 10.5 +128.317962646484 2899.56469726562 5.47 +136.075881958008 20010.845703125 37.73 +155.045272827148 3647.17114257812 6.88 +165.054244995117 5754.60986328125 10.85 +167.081008911133 6179.26220703125 11.65 +175.066543579102 3524.22631835938 6.64 +185.092147827148 53042.44140625 100 +196.061447143555 4606.38916015625 8.68 +213.08674621582 5382.7021484375 10.15 +279.134704589844 22566.8359375 42.54 +317.111999511719 7535.61669921875 14.21 +359.123138427734 5193.3125 9.79 + +RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203 +AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 +XCMS groupid (grpid): 596 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. +125.071266174316 18474.486328125 35.71 +136.07585144043 26903.927734375 52 +142.836349487305 3245.5166015625 6.27 +147.454162597656 3399.47290039062 6.57 +151.377349853516 3015.4287109375 5.83 +167.082138061523 5944.7177734375 11.49 +182.081329345703 4438.41357421875 8.58 +185.091857910156 51733.65234375 100 +196.059860229492 4624.06640625 8.94 +211.785034179688 3312.98022460938 6.4 +213.087020874023 7644.798828125 14.78 +243.112808227539 6943.72216796875 13.42 +243.903228759766 3231.54345703125 6.25 +279.133819580078 18169.6484375 35.12 +317.114227294922 13560.7890625 26.21 +359.126098632812 3799.70556640625 7.34 +394.346771240234 3509.42309570312 6.78 + +RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436 +AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 +XCMS groupid (grpid): 612 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. +100.988975524902 47076.8515625 1.12 +108.061096191406 3763.66381835938 0.09 +109.599235534668 2997.06420898438 0.07 +116.995063781738 70216.3365478516 1.67 +124.999984741211 42946.36328125 1.02 +136.999877929688 238328.71875 5.67 +140.010681152344 93211.8828125 2.22 +140.528503417969 8499.00390625 0.2 +155.01033782959 4202327.1796875 100 +156.014068603516 18942.033203125 0.45 +157.014785766602 85852.5703125 2.04 +159.085784912109 3452.07983398438 0.08 +169.349212646484 3243.4013671875 0.08 +173.02074432373 342223.037841797 8.14 +173.036026000977 18195.396484375 0.43 +173.584411621094 3040.2529296875 0.07 +175.025650024414 7430.17431640625 0.18 +178.950942993164 31425.779296875 0.75 +193.485229492188 3269.10034179688 0.08 +196.037170410156 44366.0078125 1.06 +201.402801513672 7493.45556640625 0.18 +211.036468505859 265549.441650391 6.32 +213.640502929688 9425.62890625 0.22 +216.965560913086 144223.203125 3.43 +229.04704284668 521291.78125 12.4 +231.051712036133 6051.41162109375 0.14 +234.976585388184 311908.163330078 7.42 +236.98127746582 5809.45556640625 0.14 +247.057693481445 135150.9375 3.22 +291.002990722656 192032.71875 4.57 +309.012908935547 35465.66796875 0.84 +311.400085449219 10430.2568359375 0.25 +376.881713867188 8704.376953125 0.21 + +RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436 +AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 +XCMS groupid (grpid): 612 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. +100.988807678223 40817.30859375 0.95 +101.309761047363 3056.51245117188 0.07 +116.995010375977 152569.53125 3.57 +123.777450561523 8107.2958984375 0.19 +124.999740600586 60736.56640625 1.42 +136.999847412109 264684 6.19 +140.010818481445 98667.4140625 2.31 +140.450241088867 8842.6044921875 0.21 +141.789901733398 3405.86743164062 0.08 +155.010330200195 4279122.8828125 100 +156.01383972168 16251.8291015625 0.38 +157.014694213867 89120.7421875 2.08 +173.020904541016 363787.670166016 8.5 +175.025650024414 12913.28515625 0.3 +178.950073242188 34890.97265625 0.82 +195.501876831055 7862.93017578125 0.18 +196.036972045898 55461.46484375 1.3 +211.036682128906 265916.063476562 6.21 +213.039443969727 4484.9384765625 0.1 +216.965789794922 140906.8125 3.29 +222.872299194336 7800.2646484375 0.18 +229.047004699707 251942.129150391 5.89 +229.070068359375 19001.33984375 0.44 +231.051651000977 4658.02783203125 0.11 +234.976547241211 646214.5 15.1 +236.980819702148 4265.56103515625 0.1 +247.057281494141 127103.421875 2.97 +254.277374267578 4000.4482421875 0.09 +257.992340087891 16358.1513671875 0.38 +291.002960205078 215600.65625 5.04 +309.01318359375 13654.2666015625 0.32 +364.542114257812 7702.04541015625 0.18 +373.381866455078 3680.00122070312 0.09 +404.745391845703 7731.3017578125 0.18 + +RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703 +AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 +XCMS groupid (grpid): 618 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. +136.051010131836 4214.84375 1.66 +136.061798095703 154229.46875 60.57 +137.045776367188 254645.9375 100 +152.028915405273 3706.61962890625 1.46 +176.857574462891 3244.943359375 1.27 +191.558868408203 3635.75805664062 1.43 +215.409362792969 3903.9443359375 1.53 +254.295944213867 4236.8359375 1.66 + +RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703 +AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 +XCMS groupid (grpid): 618 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. +136.061737060547 186923.140625 67.72 +137.045791625977 276035.78125 100 +149.350723266602 2960.25122070312 1.07 +155.559341430664 3138.55590820312 1.14 +207.745498657227 2866.4462890625 1.04 +305.455352783203 3670.34033203125 1.33 + +RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595 +AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 +XCMS groupid (grpid): 625 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. +102.055419921875 29241.109375 5.9 +104.053215026855 36839.7578125 7.44 +109.02864074707 18452.52734375 3.72 +111.270988464355 3561.50805664062 0.72 +116.052536010742 3233.939453125 0.65 +116.070777893066 13699.947265625 2.77 +126.055152893066 96099.703125 19.4 +127.451728820801 3604.42553710938 0.73 +130.050262451172 4331.92431640625 0.87 +132.102096557617 40127.29296875 8.1 +138.054977416992 495429.3125 100 +143.08235168457 5169.75390625 1.04 +144.0654296875 110722.25 22.35 +144.076126098633 5807.7001953125 1.17 +159.075912475586 12614.484375 2.55 +161.074722290039 4780.4208984375 0.96 +163.027908325195 3617.16259765625 0.73 +168.065414428711 104829.1171875 21.16 +171.076583862305 7918.15283203125 1.6 +173.12809753418 6250.19384765625 1.26 +179.168167114258 3541.37573242188 0.71 +186.075805664062 92374.96875 18.65 +187.071105957031 19836.36328125 4 +189.06901550293 20552.5390625 4.15 +189.086181640625 6041.65234375 1.22 +201.086990356445 23055.71875 4.65 +270.140502929688 3485.42749023438 0.7 +276.108459472656 36373.86328125 7.34 +293.534423828125 3759.82836914062 0.76 +302.942840576172 3783.8955078125 0.76 +344.885498046875 3337.09936523438 0.67 + +RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874 +AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 +XCMS groupid (grpid): 641 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. +101.072120666504 3460.662109375 2.89 +130.050003051758 23700.412109375 19.76 +143.118316650391 6467.0634765625 5.39 +147.076400756836 57435.73046875 47.89 +171.114654541016 3607.89379882812 3.01 +187.107620239258 12488.6435546875 10.41 +212.347091674805 2953.01245117188 2.46 +227.102462768555 13762.5078125 11.47 +244.129257202148 119940.1875 100 +291.886047363281 3740.046875 3.12 +299.767974853516 4064.77465820312 3.39 + +RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592 +AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 +XCMS groupid (grpid): 651 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$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 +125.035163879395 3798.44970703125 1.58 +128.03466796875 7057.6240234375 2.93 +129.066192626953 14344.888671875 5.95 +132.076797485352 241117.15625 100 +136.039596557617 19952.20703125 8.27 +138.091293334961 7483.42236328125 3.1 +139.050628662109 14222.2255859375 5.9 +139.131530761719 3395.9853515625 1.41 +153.06575012207 6803.0126953125 2.82 +156.076614379883 6305.38037109375 2.62 +164.034301757812 8484.1953125 3.52 +167.044952392578 8397.5390625 3.48 +170.983276367188 3608.68090820312 1.5 +181.060546875 27577.30859375 11.44 +182.129257202148 23290.46875 9.66 +183.112838745117 27057.6171875 11.22 +183.282043457031 3755.23095703125 1.56 +184.071365356445 23913.513671875 9.92 +185.092208862305 13970.9443359375 5.79 +198.087966918945 5590.96142578125 2.32 +201.086441040039 5095.77099609375 2.11 +209.055572509766 59876.9453125 24.83 +211.107772827148 12975.3623046875 5.38 +213.087799072266 5400.66064453125 2.24 +215.114074707031 5145.68017578125 2.13 +220.108795166016 14700.2373046875 6.1 +221.093078613281 4728.6259765625 1.96 +226.082061767578 96564.5859375 40.05 +226.604354858398 3716.79638671875 1.54 +237.134994506836 4390.27392578125 1.82 +238.118011474609 13940.3623046875 5.78 +243.108535766602 103141.328125 42.78 +263.102355957031 24783.052734375 10.28 +266.114227294922 19456.26953125 8.07 +279.144805908203 32799.67578125 13.6 +280.128326416016 29510.955078125 12.24 +283.140472412109 6341.9501953125 2.63 +285.156372070312 5746.60009765625 2.38 +303.174591064453 3790.90161132812 1.57 +304.180053710938 17383.96875 7.21 +308.125305175781 15675.556640625 6.5 +324.118499755859 8504.177734375 3.53 +325.152770996094 6104.4619140625 2.53 +342.175933837891 6313.189453125 2.62 +372.336669921875 3619.55493164062 1.5 +382.172210693359 4940.5458984375 2.05 + +RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018 +AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 +XCMS groupid (grpid): 661 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. +102.055618286133 3558.69995117188 20.47 +120.081420898438 3910.62768554688 22.49 +132.10188293457 4685.72998046875 26.95 +139.996002197266 3161.169921875 18.18 +164.107666015625 5133.0185546875 29.52 +169.504211425781 3314.57250976562 19.06 +230.140182495117 3358.00244140625 19.31 +241.255187988281 3994.02172851562 22.97 +243.135986328125 4222.09765625 24.28 +339.154357910156 17388.83984375 100 +387.176788330078 4423.681640625 25.44 + +RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018 +AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 +XCMS groupid (grpid): 661 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. +120.080558776855 4530.3798828125 17.86 +132.1025390625 3071.50122070312 12.11 +152.552886962891 3656.74609375 14.41 +164.107437133789 5435.71533203125 21.43 +174.759521484375 3360.31762695312 13.25 +243.135345458984 3760.61889648438 14.82 +244.20588684082 3930.2548828125 15.49 +267.45654296875 4267.03759765625 16.82 +339.155120849609 25369.70703125 100 +404.268035888672 3815.27880859375 15.04 +438.548736572266 3631.70874023438 14.32 +442.898986816406 3885.36962890625 15.31 + +RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941 +AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 +XCMS groupid (grpid): 664 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. +101.071411132812 46732.83203125 5.16 +102.055374145508 88983.625 9.83 +103.054443359375 24983.80859375 2.76 +105.530052185059 3419.52978515625 0.38 +110.183616638184 3628.88647460938 0.4 +120.081016540527 905217.25 100 +129.066268920898 31941.962890625 3.53 +130.049987792969 396376.3125 43.79 +131.049407958984 5914.91162109375 0.65 +147.076416015625 280807.375 31.02 +172.265274047852 3955.26342773438 0.44 +186.091079711914 48435.109375 5.35 +195.076812744141 14915.5986328125 1.65 +204.101287841797 5574.19091796875 0.62 +206.006805419922 3512.30712890625 0.39 +213.086929321289 7143.0380859375 0.79 +223.071517944336 24099.07421875 2.66 +231.111724853516 4500.54296875 0.5 +240.097366333008 25176.005859375 2.78 +241.081497192383 67114.1484375 7.41 +249.123306274414 153377.234375 16.94 +258.108184814453 74684.1171875 8.25 +276.116180419922 4201.1201171875 0.46 +277.118377685547 22414.9140625 2.48 +410.809265136719 3803.65478515625 0.42 + +RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444 +AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 +XCMS groupid (grpid): 678 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. +100.719017028809 3763.74951171875 0.57 +109.076595306396 20442.921875 3.11 +110.071876525879 18479.02734375 2.81 +112.021877288818 72387.22265625 11.01 +114.025039672852 16686.34765625 2.54 +114.037719726562 11003.4890136719 1.67 +122.071762084961 6811.41235351562 1.04 +126.549896240234 3256.05395507812 0.5 +127.032592773438 448684.75 68.27 +128.040390014648 657266.875 100 +129.048179626465 55547.58203125 8.45 +136.077117919922 5078.5029296875 0.77 +136.087356567383 18493.7109375 2.81 +137.094940185547 28210.2763671875 4.29 +138.102676391602 25823.4453125 3.93 +139.032333374023 74346.296875 11.31 +140.147064208984 3347.60473632812 0.51 +141.048072814941 133764.0234375 20.35 +145.079452514648 3976.85620117188 0.61 +155.081420898438 31612.9091796875 4.81 +156.059188842773 3926.3798828125 0.6 +160.03018951416 27253.384765625 4.15 +164.081840515137 6521.48608398438 0.99 +167.02758026123 7541.39672851562 1.15 +168.059814453125 8062.05712890625 1.23 +169.067504882812 5221.84265136719 0.79 +170.074600219727 141300.9453125 21.5 +182.092414855957 361618.75 55.02 +184.108306884766 20098.4853515625 3.06 +185.037666320801 78874.28125 12 +200.7451171875 3717.48681640625 0.57 +208.914321899414 3762.73291015625 0.57 +212.58805847168 3808.69091796875 0.58 +214.06436920166 39215.94140625 5.97 +215.071594238281 30723.140625 4.67 +215.073211669922 13744.177734375 2.09 +216.080017089844 236565.921875 35.99 +217.347595214844 4307.0146484375 0.66 +220.97737121582 4221.736328125 0.64 +328.149810791016 4235.30517578125 0.64 +429.13703918457 48336.736328125 7.35 +429.189208984375 7144.87353515625 1.09 +443.335296630859 3914.4736328125 0.6 + +RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444 +AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 +XCMS groupid (grpid): 678 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. +100.022125244141 4625.44140625 0.61 +107.576271057129 4735.4990234375 0.62 +109.076454162598 20519.05859375 2.68 +110.071571350098 11008.3984375 1.44 +110.401245117188 3418.24340820312 0.45 +112.021862030029 87604.24609375 11.46 +113.366981506348 3165.77563476562 0.41 +114.024726867676 6157.892578125 0.81 +114.03742980957 12645.9365234375 1.65 +115.541198730469 3385.00244140625 0.44 +121.469749450684 3152.97924804688 0.41 +122.071521759033 6221.669921875 0.81 +126.233474731445 3327.49194335938 0.44 +127.032573699951 493592.96875 64.58 +128.040382385254 764253.75 100 +129.048187255859 59057.240234375 7.73 +129.066558837891 4622.013671875 0.6 +131.77490234375 3932.56909179688 0.51 +136.077026367188 5215.736328125 0.68 +136.086791992188 24540.8828125 3.21 +137.094818115234 36608.92578125 4.79 +138.102523803711 30790.3271484375 4.03 +139.032440185547 79956.83984375 10.46 +140.118263244629 5251.27661132812 0.69 +141.048011779785 153528.84375 20.09 +142.019592285156 3923.31298828125 0.51 +155.081085205078 37450.2578125 4.9 +155.081878662109 42803.56640625 5.6 +156.059112548828 3953.724609375 0.52 +158.311553955078 3326.94677734375 0.44 +160.02978515625 27990.0966796875 3.66 +160.364395141602 3934.6845703125 0.51 +164.081848144531 7248.45434570312 0.95 +167.027755737305 11118.9333496094 1.45 +168.05908203125 4920.30078125 0.64 +170.074562072754 167438.1875 21.91 +182.092376708984 389782 51 +184.107955932617 24972.748046875 3.27 +185.037872314453 87189.30859375 11.41 +192.237030029297 4258.80029296875 0.56 +214.063896179199 41023.2734375 5.37 +215.072593688965 25522.125 3.34 +216.080032348633 244054.8359375 31.93 +429.137741088867 48286.349609375 6.32 +429.190673828125 6378.42626953125 0.83 + +RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334 +AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 +XCMS groupid (grpid): 699 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. +114.550689697266 3498.04321289062 3.12 +126.055046081543 4136.9013671875 3.69 +198.05632019043 3261.10668945312 2.91 +211.105438232422 20831.2734375 18.6 +238.933578491211 3566.369140625 3.18 +308.157409667969 49625.7265625 44.32 +308.725555419922 3355.22119140625 3 +391.194641113281 36035.12109375 32.18 +419.187896728516 22114.62890625 19.75 +436.216918945312 111983.46875 100 + +RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482 +AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 +XCMS groupid (grpid): 705 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. +132.101959228516 26250.365234375 82.02 +147.764419555664 3555.626953125 11.11 +173.128616333008 14910.4609375 46.59 +219.134216308594 19101.32421875 59.68 +237.121032714844 7274.22998046875 22.73 +241.079193115234 6411.599609375 20.03 +272.117065429688 3352.75439453125 10.48 +338.132080078125 19161.25 59.87 +434.605041503906 3691.54809570312 11.53 +437.200073242188 32005.328125 100 + +RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482 +AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 +XCMS groupid (grpid): 705 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. +101.581962585449 3264.87109375 10.21 +116.071166992188 3482.65063476562 10.89 +132.102020263672 19473.271484375 60.91 +140.506622314453 3661.59790039062 11.45 +166.32194519043 3513.9169921875 10.99 +173.128753662109 15184.3408203125 47.5 +190.630355834961 3462.4130859375 10.83 +219.134170532227 18775.388671875 58.73 +223.021774291992 3237.18212890625 10.13 +237.121124267578 13793.3681640625 43.15 +241.079345703125 14506.5341796875 45.38 +272.986541748047 3474.1796875 10.87 +298.806793212891 3269.32861328125 10.23 +319.409149169922 3631.1552734375 11.36 +328.813140869141 3904.8525390625 12.21 +338.132141113281 23234.115234375 72.68 +437.202575683594 31969.298828125 100 + +RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994 +AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 +XCMS groupid (grpid): 739 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. +173.128677368164 4687.68310546875 10.24 +242.185913085938 4649.87841796875 10.16 +431.172515869141 3883.38818359375 8.48 +452.188873291016 45768.69140625 100 + +RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994 +AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 +XCMS groupid (grpid): 739 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. +102.97029876709 3784.47021484375 9.16 +104.049896240234 3122.90185546875 7.56 +116.335182189941 3076.12817382812 7.45 +116.576026916504 2942.82885742188 7.12 +173.128372192383 19179.625 46.43 +183.460662841797 3233.1337890625 7.83 +452.1904296875 41310.8359375 100 + +RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101 +AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 +XCMS groupid (grpid): 757 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. +112.037246704102 77182.6015625 4.57 +150.591278076172 5008.4482421875 0.3 +153.052520751953 54224.6796875 3.21 +194.079025268555 6284.025390625 0.37 +224.089447021484 78458.5234375 4.65 +242.099761962891 1689058.875 100 + +RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101 +AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 +XCMS groupid (grpid): 757 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. +108.938446044922 3487.57153320312 0.29 +110.10814666748 3973.40063476562 0.33 +112.037155151367 50994.21484375 4.27 +143.304336547852 4037.703125 0.34 +153.052108764648 29027.23828125 2.43 +194.078918457031 4671.78271484375 0.39 +224.089462280273 48872.16015625 4.09 +242.09977722168 1194436.5 100 +483.839416503906 4609.6552734375 0.39 + +RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389 +AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 +XCMS groupid (grpid): 759 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. +102.055290222168 25408.091796875 7.69 +114.073616027832 4833.80419921875 1.46 +115.087074279785 4629.81689453125 1.4 +116.070701599121 7154.1357421875 2.16 +118.086708068848 16256.9169921875 4.92 +120.065902709961 45274.0078125 13.7 +127.086898803711 6351.52294921875 1.92 +129.102325439453 330451.9375 100 +130.050109863281 20902.541015625 6.33 +139.086563110352 4282.58251953125 1.3 +141.065887451172 19794.552734375 5.99 +143.081634521484 4180.470703125 1.27 +145.060836791992 12183.693359375 3.69 +155.082183837891 6239.6240234375 1.89 +155.117782592773 16064.8671875 4.86 +157.097106933594 126526.3125 38.29 +159.076431274414 88771.7109375 26.86 +169.824691772461 3394.9814453125 1.03 +173.09196472168 47060.4453125 14.24 +175.107482910156 14841.31640625 4.49 +183.076766967773 6105.44970703125 1.85 +183.113021850586 14382.08203125 4.35 +187.071426391602 43003.76171875 13.01 +187.107849121094 41273.53125 12.49 +191.102890014648 6334.61572265625 1.92 +215.102142333984 27825.716796875 8.42 +252.097564697266 4154.2255859375 1.26 +262.139984130859 4305.97509765625 1.3 +270.107604980469 18771.7109375 5.68 +272.124145507812 107939.2109375 32.66 +274.102722167969 5811.99951171875 1.76 +288.119079589844 46286.41015625 14.01 +359.028900146484 14643.9267578125 4.43 + +RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819 +AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 +XCMS groupid (grpid): 787 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. +102.055404663086 20465.25 11.34 +102.06177520752 3275.78784179688 1.82 +103.278198242188 3364.96044921875 1.86 +112.885681152344 3330.005859375 1.85 +116.070892333984 18159.37890625 10.06 +126.054763793945 43490.20703125 24.1 +127.058601379395 15861.7431640625 8.79 +130.049987792969 19434.638671875 10.77 +131.052932739258 3582.9775390625 1.99 +138.054931640625 180482.1875 100 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3338.787109375 1.49 +109.02855682373 5442.65234375 2.43 +116.070835113525 21049.765625 9.41 +117.074157714844 4382.4052734375 1.96 +126.055213928223 41902.8525390625 18.74 +127.058479309082 14950.4484863281 6.69 +130.050033569336 14948.8615722656 6.69 +138.054969787598 223585.640625 100 +139.058395385742 101133.3359375 45.23 +144.065582275391 54659.2109375 24.45 +145.068962097168 24206.9794921875 10.83 +148.060363769531 70912.591796875 31.72 +149.06404876709 22971.0654296875 10.27 +168.065612792969 34680.978515625 15.51 +169.069068908691 26441.759765625 11.83 +186.076217651367 28306.1328125 12.66 +187.079689025879 22004.34375 9.84 +199.405822753906 3979.18115234375 1.78 +241.122634887695 3873.60595703125 1.73 +259.666381835938 4058.85961914062 1.82 +267.132629394531 3835.806640625 1.72 +276.075805664062 5290.05908203125 2.37 +301.13948059082 13626.3889160156 6.09 +302.141830444336 26676.0341796875 11.93 +360.640808105469 4196.35400390625 1.88 +480.125091552734 3905.12133789062 1.75 + +RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989 +AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 +XCMS groupid (grpid): 812 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. +103.690208435059 5716.66162109375 0.05 +112.050834655762 10987300 100 +174.621200561523 5244.80419921875 0.05 +200.266555786133 5990.37744140625 0.05 +244.092468261719 104115.34375 0.95 +448.8837890625 6051.86181640625 0.06 + +RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989 +AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 +XCMS groupid (grpid): 812 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. +112.050857543945 12582074 100 +244.092895507812 124155.421875 0.99 +294.906677246094 6473.75732421875 0.05 + +RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669 +AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 +XCMS groupid (grpid): 830 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. +102.055335998535 154721.296875 15 +102.392883300781 3496.21337890625 0.34 +108.04434967041 4591.63720703125 0.45 +109.028770446777 37006.1171875 3.59 +112.050483703613 5202.08544921875 0.5 +114.055534362793 7487.91796875 0.73 +116.070945739746 152841.71875 14.82 +126.055137634277 384054.9375 37.24 +127.038932800293 16765.65234375 1.63 +130.049896240234 134547.890625 13.05 +131.064346313477 4367.2939453125 0.42 +133.538024902344 3557.1923828125 0.34 +134.355972290039 4310.93603515625 0.42 +138.054977416992 1031208.0625 100 +140.379119873047 4150.32763671875 0.4 +144.054061889648 6955.7412109375 0.67 +144.065582275391 279825.71875 27.14 +148.060394287109 517862.25 50.22 +168.051147460938 6748.05224609375 0.65 +168.065536499023 166781.046875 16.17 +186.076080322266 123645.5625 11.99 +219.097274780273 9423.3818359375 0.91 +230.102645874023 6362.16259765625 0.62 +258.096160888672 9424.5302734375 0.91 +285.323272705078 4496.87939453125 0.44 +291.116821289062 6737.97021484375 0.65 +301.107269287109 5462.4970703125 0.53 +301.138977050781 93043.8828125 9.02 +319.864624023438 4290.947265625 0.42 +329.134429931641 7357.294921875 0.71 +426.685913085938 4104.65283203125 0.4 + +RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669 +AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 +XCMS groupid (grpid): 830 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. +101.02392578125 4665.49853515625 0.46 +102.05541229248 139830.640625 13.9 +108.044906616211 7338.142578125 0.73 +109.028587341309 34949.8125 3.47 +110.060516357422 4515.4990234375 0.45 +114.055053710938 8607.400390625 0.86 +116.070930480957 143212.125 14.24 +126.055122375488 382392.125 38.01 +127.039169311523 22511.798828125 2.24 +130.049911499023 114702.28125 11.4 +136.169921875 4170.79638671875 0.41 +138.054992675781 1006045.75 100 +144.065567016602 271017.65625 26.94 +148.060394287109 530132.8125 52.69 +150.054046630859 3918.6318359375 0.39 +168.065612792969 182116.0625 18.1 +186.076141357422 123048.53125 12.23 +197.289779663086 4408.47607421875 0.44 +219.09797668457 7606.20068359375 0.76 +230.102798461914 9371.7431640625 0.93 +239.558517456055 4159.935546875 0.41 +258.096801757812 15609.2587890625 1.55 +291.118927001953 8675.626953125 0.86 +301.139556884766 84987.3046875 8.45 +302.220367431641 3734.84155273438 0.37 +329.133361816406 18578.4765625 1.85 +332.25048828125 4750.3056640625 0.47 +342.581665039062 3982.03881835938 0.4 +376.824645996094 3809.353515625 0.38 + +RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313 +AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 +XCMS groupid (grpid): 840 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. +110.071174621582 19027.2734375 1.64 +113.020904541016 9368.123046875 0.81 +126.054611206055 5812.5556640625 0.5 +127.031745910645 4190.18701171875 0.36 +136.075302124023 22934.310546875 1.98 +137.078796386719 9176.759765625 0.79 +138.054428100586 23509.2890625 2.03 +148.036193847656 6227.35693359375 0.54 +170.04133605957 5330.70458984375 0.46 +186.075622558594 4476.88330078125 0.39 +208.057647705078 61292.54296875 5.3 +210.997604370117 4414.2978515625 0.38 +214.955703735352 4026.87036132812 0.35 +226.068435668945 138242.484375 11.95 +236.147445678711 7551.0751953125 0.65 +241.538787841797 4289.0048828125 0.37 +279.094696044922 23287.87890625 2.01 +297.103424072266 4021.5634765625 0.35 +298.089477539062 604584.8125 52.24 +313.098754882812 4193.3427734375 0.36 +323.121063232422 447545.03125 38.67 +351.115936279297 177400.859375 15.33 +368.141418457031 7687.5947265625 0.66 +369.126556396484 840579.1875 72.63 +452.164520263672 46214.9140625 3.99 +480.158355712891 21752.802734375 1.88 +498.169158935547 1157278.375 100 + +RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313 +AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 +XCMS groupid (grpid): 840 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. +101.778099060059 3795.03295898438 0.41 +106.049766540527 6611.89404296875 0.71 +109.610725402832 3484.1552734375 0.37 +110.071022033691 19734.185546875 2.12 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+452.164489746094 61435.125 6.59 +480.157287597656 16194.7509765625 1.74 +498.169326782227 640386.810058594 68.74 + +RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:1 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464 +AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 +XCMS groupid (grpid): 843 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. +118.086380004883 7052.74462890625 0.36 +119.035583496094 4770.26611328125 0.24 +137.045806884766 1959734 100 +143.80290222168 3752.88916015625 0.19 +185.164245605469 6015.66552734375 0.31 +188.177719116211 3627.47534179688 0.19 +231.17024230957 75057.1484375 3.83 +473.909973144531 4030.2705078125 0.21 + +RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:2 | adduct:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464 +AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 +XCMS groupid (grpid): 843 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. +110.034912109375 5403.05908203125 0.28 +118.08659362793 4443.796875 0.23 +137.045791625977 1921419.375 100 +231.170379638672 79803.1953125 4.15 +