Mercurial > repos > computational-metabolomics > mspurity_createdatabase
view test-data/createMSP_output_av_inter.msp @ 0:f52287a06c02 draft
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
author | computational-metabolomics |
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date | Wed, 27 Nov 2019 13:44:58 -0500 |
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RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100 126.53768157959 2499.31469726562 0.5 RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.999992370605 67035.0703125 0.63 113.03479385376 10613844.25 100 RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016647338867 4672.2880859375 2.97 116.070896148682 157547.453125 100 116.107257843018 6525.58282470703 4.14 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 132.102035522461 338114.46875 100 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 104.860054016113 30638.400390625 0.26 109.06566619873 2550.77392578125 0.02 110.028198242188 67928.296875 0.58 110.035272598267 511818.559082031 4.38 110.559509277344 33952.66015625 0.29 112.050750732422 24920.3304443359 0.21 119.020355224609 16488.48828125 0.14 119.035472869873 376451.501953125 3.22 127.993309020996 1960.09631347656 0.02 128.04508972168 18434.0234375 0.16 128.045852661133 75962.28125 0.65 136.124038696289 2269.25805664062 0.02 137.045829772949 11689172.5 100 138.029312133789 2125.6455078125 0.02 138.030548095703 43127.65234375 0.37 154.112442016602 2006.76232910156 0.02 159.283874511719 2343.61376953125 0.02 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 110.060352325439 34625.283203125 7.61 110.072189331055 8668.18530273438 1.9 138.054901123047 455046.234375 100 RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.035133361816 4197.11962890625 0.87 111.032066345215 3606.22302246094 0.75 111.038753509521 22056.884765625 4.56 120.031585693359 3442.69409179688 0.71 120.038921356201 14920.083984375 3.08 131.267166137695 2650.74243164062 0.55 137.396865844727 3584.59228515625 0.74 138.050010681152 483746.53125 100 RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 108.959754943848 2408.8056640625 0.05 114.089179992676 568595.515625 10.75 140.06812286377 5286829.375 100 143.032638549805 2735.88037109375 0.05 RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 100.021862030029 18680.7416992188 0.38 101.070411682129 2306.69653320312 0.05 102.055847167969 2466.92114257812 0.05 108.055778503418 11361.3504638672 0.23 112.465751647949 20960.951171875 0.42 114.566963195801 2266.10009765625 0.05 115.129852294922 2413.13818359375 0.05 118.065389633179 17228.7104492188 0.35 125.844314575195 2225.98388671875 0.04 128.070281982422 32862.80078125 0.66 128.070991516113 7382.12426757812 0.15 130.04967880249 12921.7691040039 0.26 130.086532592773 3415.60205078125 0.07 144.766357421875 23252.271484375 0.47 146.028373718262 7016.0517578125 0.14 146.059921264648 10817.2392578125 0.22 146.117538452148 4981335.953125 100 147.075866699219 2905.49487304688 0.06 150.785629272461 2500.5302734375 0.05 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 101.071350097656 3517.31768798828 0.11 102.047164916992 3041.80541992188 0.09 102.055267333984 4384.31787109375 0.13 103.048835754395 5009.00244140625 0.15 103.054626464844 208935.12890625 6.39 112.236755371094 2519.7568359375 0.08 119.049339294434 3269072.0625 100 120.011459350586 3004.84851074219 0.09 123.77320098877 3188.40380859375 0.1 124.979553222656 2343.61987304688 0.07 126.545722961426 2381.10522460938 0.07 129.07007598877 3479.66351318359 0.11 129.10237121582 3090.92822265625 0.09 130.05001449585 67457.0048828125 2.06 130.076995849609 5364.62841796875 0.16 130.086269378662 95221.994140625 2.91 131.550384521484 3396.27563476562 0.1 136.545654296875 2581.0390625 0.08 147.043979644775 923498.71875 28.25 147.079299926758 12881.609375 0.39 147.080383300781 14796.041015625 0.45 147.112648010254 9715.71276855469 0.3 152.669158935547 2885.892578125 0.09 160.075782775879 5639.66687011719 0.17 RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.001239776611 494904.296875 28.13 102.037693023682 32286.736328125 1.84 102.055305480957 25863.833984375 1.47 102.902954101562 2297.19018554688 0.13 103.082748413086 2655.95483398438 0.15 120.011615753174 1759045.5 100 122.01634979248 2559.43994140625 0.15 130.050086975098 16121.740234375 0.92 130.086097717285 5192.6826171875 0.3 131.052658081055 3329.10791015625 0.19 131.053466796875 4939.97802734375 0.28 131.089218139648 4804.13818359375 0.27 131.089935302734 3828.04296875 0.22 133.019264221191 32773.8134765625 1.86 134.02668762207 3603.13940429688 0.2 134.027465820312 5199.03125 0.3 148.042625427246 1528721.5625 86.91 157.48600769043 2885.98486328125 0.16 160.701766967773 2493.13793945312 0.14 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 104.016593933105 35712.279296875 1.48 109.031856536865 23852.3662109375 0.99 110.097152709961 2624.76928710938 0.11 111.011154174805 2415346 100 112.343109130859 2894.3193359375 0.12 113.01549911499 5338.9716796875 0.22 115.005714416504 3792.97241210938 0.16 116.986122131348 54931.22265625 2.27 120.011371612549 254724.15625 10.55 121.015331268311 3790.49938964844 0.16 121.028656005859 78045.68359375 3.23 121.038391113281 5323.67114257812 0.22 121.065780639648 3160.08813476562 0.13 125.026542663574 18349.87890625 0.76 129.021514892578 76939.79296875 3.19 131.049354553223 7661.98791503906 0.32 132.047546386719 5366.337890625 0.22 134.026878356934 154087.6953125 6.38 134.996475219727 54266.62109375 2.25 136.622482299805 2669.64990234375 0.11 140.001815795898 5908.6142578125 0.24 149.026321411133 1661629.9375 68.79 152.037406921387 23825.5322265625 0.99 153.007194519043 11686.4731445312 0.48 158.012702941895 18203.15625 0.75 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 101.579109191895 20766.212890625 0.27 102.05541229248 2220236.12402344 29.19 103.99649810791 3555.7119140625 0.05 103.997314453125 2148.16162109375 0.03 104.053255081177 7605108.34375 100 105.000953674316 163845.359375 2.15 105.037208557129 269623.984375 3.55 106.336433410645 2694.6591796875 0.04 115.794555664062 2042.23522949219 0.03 117.98902130127 2109.99584960938 0.03 122.007400512695 14145.4965820312 0.19 122.059936523438 4208.95556640625 0.06 124.446136474609 1894.35131835938 0.02 133.03186416626 5109359 67.18 137.41633605957 30549.828125 0.4 143.242492675781 2529.74877929688 0.03 150.027221679688 17690.6416015625 0.23 150.03832244873 33152.48828125 0.44 150.058116912842 925014.542236328 12.16 150.090744018555 4340.6669921875 0.06 150.09162902832 3476.15454101562 0.05 150.112060546875 5071.3125 0.07 150.112930297852 3834.1953125 0.05 150.127395629883 4024.62670898438 0.05 150.128646850586 2830.20849609375 0.04 155.097625732422 22783.2734375 0.3 RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 100.120269775391 2219.037109375 0.07 107.08572769165 9638.64379882812 0.29 108.01940536499 11101.5715332031 0.33 108.443885803223 2329.408203125 0.07 109.10099029541 3362.6435546875 0.1 110.03524017334 1040448.5625 30.96 111.044418334961 11947.40625 0.36 111.080368041992 2874.97290039062 0.09 113.00806427002 19917.9453125 0.59 114.882606506348 2383.2900390625 0.07 115.012451171875 20400.2109375 0.61 116.986112594604 7131.04992675781 0.21 121.812217712402 11519.919921875 0.34 125.060371398926 3947.40478515625 0.12 125.071716308594 3712.6376953125 0.11 128.045635223389 210977.275390625 6.28 134.996379852295 8052.63696289062 0.24 135.030235290527 26238.5684204102 0.78 135.080642700195 3373.82641601562 0.1 135.117233276367 3593.927734375 0.11 135.805206298828 11823.5634765625 0.35 136.014175415039 1276133.3359375 37.97 137.058334350586 2331.7724609375 0.07 140.413299560547 2165.29467773438 0.06 146.555084228516 2194.45166015625 0.07 148.740234375 2312.7158203125 0.07 153.040702819824 3360667.8125 100 153.090744018555 15144.04296875 0.45 153.127330780029 12183.8775634766 0.36 154.02466583252 1512312.21875 45 158.011642456055 3504.88745117188 0.1 168.04069519043 26535.353515625 0.79 RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 110.071624755859 233266.3125 49.12 111.068424224854 75318.78125 15.86 111.074996948242 474849.578125 100 121.10139465332 2579.52172851562 0.54 130.062957763672 212641.395141602 44.78 139.086585998535 11337.1794433594 2.39 139.111877441406 3248.52099609375 0.68 157.080718994141 80493.08203125 16.95 157.097686767578 8786.46240234375 1.85 RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 102.091789245605 36397.75 12.2 107.244758605957 2121.91967773438 0.71 110.071487426758 4605.98937988281 1.54 112.079177856445 4014.5673828125 1.35 112.087253570557 135874.2734375 45.55 113.071388244629 4898.7001953125 1.64 115.08674621582 2881.50634765625 0.97 116.070934295654 40194.537109375 13.47 131.929992675781 2230.50756835938 0.75 141.065773010254 8455.18334960938 2.83 154.506774902344 2119.57861328125 0.71 158.092407226562 298314.3125 100 158.153930664062 75786.8203125 25.41 158.583435058594 2426.4375 0.81 159.07698059082 3112.70642089844 1.04 159.090621948242 2369.67138671875 0.79 RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 113.554153442383 2184.888671875 0.2 140.266235351562 2726.23486328125 0.25 164.930236816406 1078114.4375 100 165.09033203125 2780.28442382812 0.26 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 100.539291381836 3935.75927734375 0.06 103.047622680664 7486.65576171875 0.11 103.054666519165 271154.845703125 4.11 105.04483795166 33739.1015625 0.51 107.049537658691 8096.30053710938 0.12 109.065114974976 204048.1640625 3.09 110.195671081543 2245.8408203125 0.03 112.572219848633 2393.64599609375 0.04 118.064872741699 5888.3603515625 0.09 119.049356460571 3022723.1640625 45.78 119.961051940918 2566.78955078125 0.04 120.056350708008 3493.94995117188 0.05 120.057350158691 6141.52197265625 0.09 120.808494567871 3175.38256835938 0.05 121.065013885498 158455.069091797 2.4 123.044193267822 6602083.125 100 135.623550415039 2902.09716796875 0.04 137.049652099609 5130.408203125 0.08 137.059581756592 146661.445068359 2.22 137.070190429688 8523.322265625 0.13 137.0966796875 2327.9169921875 0.04 147.043960571289 1275341.73632812 19.32 160.074890136719 7089.93896484375 0.11 164.0703125 23256.6977539062 0.35 165.05456161499 358915.645507812 5.44 165.091033935547 3725.4970703125 0.06 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 107.060688018799 14660.7255859375 0.26 109.076358795166 926656.0625 16.67 124.087062835693 5558419.25 100 125.071048736572 100587.65625 1.81 126.102569580078 26511.75390625 0.48 152.082084655762 6166.54272460938 0.11 153.064628601074 7258.8037109375 0.13 153.065475463867 16002.173828125 0.29 153.075119018555 9385.91162109375 0.17 170.09236907959 1250927.875 22.51 RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 105.042713165283 16808.7358398438 1.11 119.994201660156 3506.71118164062 0.23 132.053298950195 6451.77587890625 0.43 133.037307739258 324738.65625 21.5 134.069061279297 18188.61328125 1.2 139.946014404297 3551.38818359375 0.24 160.047637939453 14908.2802734375 0.99 160.048583984375 23262.9453125 1.54 161.032402038574 5563.55102539062 0.37 178.058639526367 1510599.6875 100 182.990447998047 3695.43188476562 0.24 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 103.054681777954 113428.3828125 1.71 107.049457550049 85312.125 1.28 109.065076828003 87073.6279296875 1.31 118.065277099609 100104.348632812 1.51 119.049367904663 2614291.5625 39.36 121.06492805481 120164.5390625 1.81 123.044221878052 4717048.75 71.01 136.075645446777 6642431.25 100 137.059688568115 54420.5151367188 0.82 147.043956756592 1662636.09375 25.03 165.054576873779 3262966.6875 49.12 182.081039428711 306476.10546875 4.61 RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 115.086891174316 12369.7568359375 8.02 116.070854187012 90257.0703125 58.5 118.086570739746 154277.84765625 100 129.102462768555 14589.509765625 9.46 130.086441040039 16181.8889160156 10.49 133.097732543945 11934.60546875 7.74 143.117973327637 42723.603515625 27.69 144.113090515137 38923.36328125 25.23 158.09294128418 10558.861328125 6.84 172.108360290527 9562.09716796875 6.2 183.845306396484 3709.67822265625 2.4 189.122100830078 29789.7734375 19.31 189.123382568359 82376.6484375 53.39 189.135848999023 52375.484375 33.95 189.136917114258 98533.8515625 63.87 189.159866333008 3757.07299804688 2.44 207.453216552734 2729.31713867188 1.77 RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:NA | 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_inter' 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:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 103.315864562988 2078.95581054688 57.1 125.504974365234 2372.77172851562 65.17 141.887588500977 2384.751953125 65.5 146.027267456055 2972.51196289062 81.64 158.080490112305 2836.72119140625 77.91 158.081451416016 3618.328125 99.38 194.03254699707 3640.81140136719 100 RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 112.010238647461 2995.43188476562 0.14 117.042625427246 5699.3125 0.28 117.987670898438 69695.6328125 3.37 123.095741271973 2928.32397460938 0.14 127.032516479492 12711.5666503906 0.62 132.053337097168 38099.525390625 1.84 140.045013427734 2847.90087890625 0.14 140.994979858398 36973.73828125 1.79 142.598937988281 2839.74487304688 0.14 146.361755371094 2998.41796875 0.15 154.03507232666 12881.8227539062 0.62 155.018844604492 3944.63305664062 0.19 182.029487609863 5125.34423828125 0.25 183.013626098633 4026.23034667969 0.19 200.040573120117 2066456.25 100 207.421112060547 3210.24487304688 0.16 RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 116.071062088013 17376.2722167969 5.66 119.019195556641 2770.42236328125 0.9 125.07137298584 5385.11376953125 1.75 130.085556030273 6449.21875 2.1 132.101989746094 307195.5078125 100 138.387115478516 2774.31958007812 0.9 140.106964111328 22111.2734375 7.2 157.133731842041 32506.7156982422 10.58 158.128875732422 15111.2236328125 4.92 161.096382141113 8885.09887695312 2.89 170.445693969727 5899.7978515625 1.92 185.7109375 6658.5439453125 2.17 203.111068725586 10820.138671875 3.52 203.120208740234 7331.47412109375 2.39 203.138000488281 101691.2578125 33.1 203.139312744141 47779.91796875 15.55 203.152606964111 14545.0900268555 4.73 204.817932128906 6029.38134765625 1.96 RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 101.024070739746 2549.65844726562 0.09 103.039485931396 24553.8669433594 0.91 103.384941101074 28550.306640625 1.06 109.028610229492 9569.9111328125 0.35 110.023971557617 2709.85107421875 0.1 113.250282287598 26210.8046875 0.97 116.070835113525 52000.734375 1.92 117.074264526367 58102.080078125 2.15 124.08716583252 16795.25390625 0.62 125.880447387695 2691.83837890625 0.1 126.055076599121 70309.458984375 2.6 127.039108276367 3200.34375 0.12 129.07829284668 98631.4765625 3.65 138.054885864258 117277.533203125 4.34 144.065483093262 36720.7529296875 1.36 144.090408325195 25124.802734375 0.93 144.10181427002 386357.205078125 14.28 145.037979125977 4413.583984375 0.16 145.049507141113 1174786.94335938 43.44 145.060363769531 5262.61083984375 0.19 162.07600402832 4448.66784667969 0.16 168.065170288086 16167.7177734375 0.6 173.963897705078 26845.693359375 0.99 186.075775146484 5275.0185546875 0.2 186.56770324707 2513.05346679688 0.09 204.122978210449 2704658.19140625 100 RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:NA | 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_inter' 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:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 129.054916381836 3304.31335449219 28.7 159.066215515137 3238.22875976562 28.13 218.138671875 11511.6791992188 100 RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 105.063270568848 4203.001953125 0.19 110.096893310547 4522.54443359375 0.21 112.11270904541 5338.60205078125 0.24 116.986259460449 5649.759765625 0.26 117.065921783447 4423.58276367188 0.2 119.085418701172 4587.7412109375 0.21 121.101333618164 5698.80517578125 0.26 126.091411590576 18157.0063476562 0.83 128.10718536377 111406.86328125 5.09 132.101951599121 2189822.5 100 133.101219177246 5414.54345703125 0.25 155.117767333984 24587.1943359375 1.12 161.132385253906 6279.27978515625 0.29 172.096343994141 31113.580078125 1.42 172.097229003906 28655.04296875 1.31 173.12841796875 984785.375 44.97 180.904510498047 3674.49365234375 0.17 201.123176574707 136627.3984375 6.24 202.754135131836 3789.76586914062 0.17 203.142929077148 100537.1796875 4.59 219.133995056152 205882.671875 9.4 219.17414855957 312209.53125 14.26 222.249847412109 3721.74389648438 0.17 RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 109.063594818115 4099.17810058594 0.09 110.071586608887 4606571.125 100 111.055355072021 16824.1384277344 0.37 112.087244033813 31606.4399414062 0.69 114.961769104004 4038.513671875 0.09 116.062522888184 5434.8310546875 0.12 116.070899963379 108820.723754883 2.36 120.884796142578 3409.80908203125 0.07 122.071460723877 668040.0546875 14.5 124.08678817749 5013.32995605469 0.11 128.031921386719 62183.078125 1.35 134.071258544922 4929.89697265625 0.11 136.086967468262 36068.7158203125 0.78 138.06615447998 43180.4565429688 0.94 139.050079345703 7219.65087890625 0.16 139.05094909668 6357.27099609375 0.14 145.14469909668 3823.6279296875 0.08 146.07105255127 77607.84375 1.68 147.054962158203 5208.69189453125 0.11 148.086982727051 6629.76416015625 0.14 150.785430908203 5283.994140625 0.11 152.081787109375 224660.015625 4.88 153.128067016602 3270.22680664062 0.07 154.060882568359 5990.9248046875 0.13 156.076755523682 1901705.28125 41.28 159.049118041992 4586.6982421875 0.1 163.965179443359 4605.9501953125 0.1 164.081802368164 596054.265625 12.94 164.141479492188 5804.94580078125 0.13 166.061492919922 7163.70751953125 0.16 166.096435546875 3583.4150390625 0.08 166.09748840332 7788.17895507812 0.17 178.063537597656 5560.33203125 0.12 180.076679229736 171533.73828125 3.72 181.108413696289 421327.8359375 9.15 182.090789794922 6439.70166015625 0.14 182.092300415039 18926.6875 0.41 185.092224121094 28311.791015625 0.61 185.227569580078 5673.0751953125 0.12 192.076854705811 105337.634765625 2.29 198.087059020996 60026.3125 1.3 198.102767944336 5951.31640625 0.13 198.869476318359 3270.02294921875 0.07 209.103118896484 71219.1015625 1.55 209.104988098145 47095.048828125 1.02 210.0871925354 787180.640625 17.09 224.923370361328 3780.64306640625 0.08 227.097503662109 23334.078125 0.51 227.113609313965 227937.2578125 4.95 227.117202758789 127066.21484375 2.76 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 114.05523109436 66915.3701171875 5.81 114.091661453247 33961.0014648438 2.95 116.070810317993 22184.2001953125 1.93 118.086498260498 101098.829101562 8.78 124.075803756714 91827.01171875 7.98 126.091516494751 15682.7749023438 1.36 138.09118270874 16932.7791748047 1.47 142.086242675781 627497.8125 54.52 155.118011474609 11454.3654785156 1 170.080986022949 42620.857421875 3.7 183.112724304199 127935.296875 11.12 229.154579162598 1150887.0625 100 RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 100.23999786377 2375.47680664062 3.65 103.442092895508 2566.20703125 3.94 118.637107849121 2638.11669921875 4.05 133.330627441406 2652.22534179688 4.07 134.948608398438 2629.12426757812 4.04 139.023971557617 2837.33520507812 4.36 144.102348327637 9560.11743164062 14.68 154.53678894043 2769.9482421875 4.25 155.723358154297 2731.0634765625 4.19 157.907409667969 2933.0439453125 4.5 166.047752380371 12590.408203125 19.33 167.984619140625 2446.177734375 3.76 170.596984863281 2782.6201171875 4.27 170.705688476562 2597.7197265625 3.99 171.065044403076 50429.2275390625 77.43 175.505096435547 2865.88891601562 4.4 175.522003173828 2354.20971679688 3.61 184.334548950195 2978.513671875 4.57 198.879165649414 3006.13061523438 4.62 199.904586791992 2728.13745117188 4.19 204.917419433594 2715.51708984375 4.17 224.660781860352 2611.29052734375 4.01 230.046417236328 4664.95068359375 7.16 230.048034667969 3023.58984375 4.64 230.074829101562 3314.45288085938 5.09 230.138221740723 65130.369140625 100 230.155090332031 8631.9453125 13.25 230.157638549805 8235.0732421875 12.64 252.623626708984 2589.5390625 3.98 RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 111.466903686523 3197.19702148438 12.37 116.07112121582 3271.9736328125 12.66 116.427024841309 2544.30590820312 9.85 118.086345672607 25840.970703125 100 132.357925415039 2541.77392578125 9.84 134.190277099609 2779.22607421875 10.76 179.655456542969 2593.84716796875 10.04 185.16487121582 8175.68310546875 31.64 231.170913696289 13019.9536132812 50.38 242.216293334961 3109.39599609375 12.03 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 101.071445465088 51549.6220703125 22.45 102.055372238159 59090.75 25.73 120.065715789795 229656.7109375 100 130.04984664917 47252.4462890625 20.58 132.101989746094 29734.6357421875 12.95 142.122745513916 19527.9644775391 8.5 152.106994628906 4649.77038574219 2.02 187.144111633301 99860.6418457031 43.48 215.139053344727 44730.51171875 19.48 233.149715423584 36734.1889648438 16 RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 104.992706298828 378396.8125 100 104.999923706055 7185.41552734375 1.9 134.019111633301 14298.7292480469 3.78 146.019165039062 4753.09130859375 1.26 162.950744628906 3319.13793945312 0.88 164.879348754883 2862.37036132812 0.76 171.35090637207 2969.00439453125 0.78 183.394256591797 2706.86157226562 0.72 186.895538330078 3287.81958007812 0.87 186.912002563477 72985.9140625 19.29 186.995803833008 4622.62060546875 1.22 204.922698974609 55473.91796875 14.66 216.667694091797 2451.92456054688 0.65 RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.847290039062 7233.47998046875 0.35 103.039363861084 10410.1005859375 0.51 113.034893035889 2059466.625 100 115.039226531982 50216.791015625 2.44 127.821929931641 6439.4697265625 0.31 133.049758911133 65999.25390625 3.2 137.333404541016 5343.7626953125 0.26 149.172576904297 5415.865234375 0.26 158.082015991211 5685.69775390625 0.28 183.691345214844 6732.88623046875 0.33 245.16056060791 18422.296875 0.89 269.657653808594 5373.13623046875 0.26 RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 100.075996398926 13907.2685546875 1.41 101.071376800537 78530.54296875 7.97 101.107837677002 13021.5205078125 1.32 102.055397033691 10497.6481933594 1.06 105.111312866211 3550.4013671875 0.36 111.054954528809 3121.79370117188 0.32 111.055686950684 4715.681640625 0.48 112.087310791016 33766.8388671875 3.43 116.070816040039 5874.92333984375 0.6 117.074378967285 4742.4384765625 0.48 117.102447509766 34718.7734375 3.52 118.086410522461 60193.091796875 6.11 127.533218383789 3126.70092773438 0.32 129.102493286133 114568.01953125 11.62 129.113304138184 16345.7446289062 1.66 130.049964904785 912668.53125 92.58 130.08634185791 160788.3125 16.31 130.096298217773 5541.70068359375 0.56 137.720031738281 2940.19921875 0.3 138.091659545898 3917.65002441406 0.4 138.102615356445 11640.97265625 1.18 144.558670043945 3019.34936523438 0.31 147.076385498047 985817.1875 100 147.112739562988 188613.15625 19.13 156.300552368164 3563.12890625 0.36 158.09228515625 3452.87084960938 0.35 162.474563598633 2948.10424804688 0.3 171.07585144043 4631.97448730469 0.47 172.887664794922 3349.94604492188 0.34 173.957077026367 3202.59350585938 0.32 175.118850708008 4633.72509765625 0.47 175.700073242188 2696.47802734375 0.27 177.550689697266 3003.36254882812 0.3 182.128219604492 12645.0830078125 1.28 183.112503051758 32286.9091796875 3.28 184.344192504883 2776.12524414062 0.28 190.794464111328 3111.716796875 0.32 194.080947875977 3669.88256835938 0.37 196.987716674805 2927.38989257812 0.3 200.047790527344 22924.576171875 2.33 200.048919677734 17289.095703125 1.75 211.107360839844 5091.181640625 0.52 211.143585205078 4624.5439453125 0.47 214.018432617188 2903.59130859375 0.29 228.13404083252 31948.7939453125 3.24 228.170013427734 5492.08544921875 0.56 229.11824798584 28573.6005859375 2.9 229.15406036377 6615.69458007812 0.67 246.055038452148 17687.0541992188 1.79 246.142807006836 36884.310546875 3.74 246.180618286133 44683.25 4.53 246.202621459961 5074.580078125 0.51 262.875 3137.12841796875 0.32 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 138.091659545898 13378.8500976562 19.75 155.117858886719 15192.2561035156 22.42 183.112731933594 67754.4091796875 100 229.118698120117 15290.9594726562 22.57 247.128921508789 19688.0512695312 29.06 RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 100.417434692383 3012.53979492188 0.28 102.05534362793 5758.3828125 0.54 110.071601867676 46123.9765625 4.3 112.037220001221 1072468.03125 100 112.310897827148 3575.49780273438 0.33 120.003299713135 5156.8876953125 0.48 120.065299987793 4691.2216796875 0.44 120.065902709961 10654.81640625 0.99 125.015129089355 3768.94604492188 0.35 130.047882080078 4939.74560546875 0.46 130.049179077148 4996.4912109375 0.47 132.053268432617 139582.8203125 13.02 133.037254333496 29048.3193359375 2.71 134.018768310547 11701.443359375 1.09 147.712509155273 3520.52807617188 0.33 153.063293457031 12238.2700195312 1.14 155.546905517578 4072.21923828125 0.38 157.506332397461 3476.060546875 0.32 160.048057556152 194049.171875 18.09 173.029731750488 18022.41015625 1.68 177.075286865234 3303.73095703125 0.31 178.058631896973 344922.0625 32.16 180.905288696289 3644.25463867188 0.34 187.095680236816 9869.19897460938 0.92 191.040191650391 216094.0078125 20.15 191.058059692383 6976.28173828125 0.65 191.076469421387 70589.7421875 6.58 193.122329711914 6411.677734375 0.6 196.547912597656 3137.29174804688 0.29 201.074180603027 7072.25317382812 0.66 203.089859008789 23535.162109375 2.19 203.09098815918 35861.9765625 3.34 232.069046020508 176954.0859375 16.5 249.095626831055 776862.5 72.44 256.981597900391 3960.87768554688 0.37 RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 107.091743469238 2954.37670898438 3.72 107.339874267578 2320.88403320312 2.92 110.071685791016 35854.03515625 45.17 115.528038024902 2485.31811523438 3.13 120.081520080566 3132.15551757812 3.95 124.155448913574 2436.33129882812 3.07 140.068023681641 35309.353515625 44.49 141.054458618164 2880.50244140625 3.63 153.270446777344 2888.85546875 3.64 154.083778381348 21452.6298828125 27.03 156.076873779297 3850.58935546875 4.85 157.152938842773 2905.64404296875 3.66 169.125030517578 2750.21606445312 3.46 193.291427612305 2772.30908203125 3.49 200.121810913086 2855.59790039062 3.6 212.793746948242 3007.59448242188 3.79 235.118865966797 4881.416015625 6.15 253.152229309082 79373.50390625 100 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071380615234 114815.37109375 23.87 101.107915878296 11081.80859375 2.3 102.055484771729 26084.1904296875 5.42 129.065994262695 75669.8544921875 15.73 129.102333068848 46826.5439453125 9.73 130.049961090088 438167.596679688 91.09 130.086395263672 37188.6362304688 7.73 131.118072509766 62715.0307617188 13.04 132.101974487305 132446.850585938 27.53 143.117904663086 98170.537109375 20.41 147.076370239258 481020.254882812 100 147.112670898438 45135.3701171875 9.38 157.133472442627 57942.240234375 12.05 171.076461791992 5268.70166015625 1.1 171.112846374512 20033.158203125 4.16 185.128776550293 19734.0703125 4.1 196.144348144531 224106.953125 46.59 197.128398895264 78605.6645507812 16.34 225.123069763184 17221.3359375 3.58 242.149703979492 437216.94140625 90.89 243.13374710083 59472.890625 12.36 260.160194396973 87506.4096679688 18.19 260.196388244629 21219.4587402344 4.41 RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 102.054862976074 2515.89672851562 17.27 104.229377746582 2670.97973632812 18.33 107.425888061523 3018.11962890625 20.72 115.45637512207 3103.68212890625 21.3 125.070919036865 7439.07629394531 51.06 126.956985473633 2508.49682617188 17.22 132.102081298828 8144.29418945312 55.9 142.271881103516 2367.89501953125 16.25 143.180847167969 2537.232421875 17.42 143.889801025391 2502.43676757812 17.18 144.065383911133 4202.63720703125 28.85 147.819519042969 3093.35034179688 21.23 153.460296630859 2812.95043945312 19.31 157.270568847656 2616.5419921875 17.96 162.07625579834 5481.19189453125 37.62 171.07600402832 5756.02001953125 39.51 181.097015380859 4316.86547851562 29.63 199.107887268066 14568.2543945312 100 215.066757202148 2878.05126953125 19.76 263.089477539062 2743.9130859375 18.83 RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 100.917579650879 5901.88012695312 8.09 114.893154144287 26118.32421875 35.8 116.069046020508 2184.07983398438 2.99 120.003452301025 51449.279296875 70.52 120.011451721191 4107.23486328125 5.63 120.842704772949 2651.08349609375 3.63 128.03197479248 6840.337890625 9.38 132.053787231445 2915.28295898438 4 132.306900024414 2790.7412109375 3.82 143.819931030273 2752.82299804688 3.77 150.013809204102 3940.181640625 5.4 159.014289855957 11402.33984375 15.63 164.029335021973 14976.8408203125 20.53 168.126541137695 2528.20141601562 3.47 177.02466583252 51129.326171875 70.08 178.974731445312 4436.08532714844 6.08 191.040214538574 42986.630859375 58.92 191.076782226562 12744.0219726562 17.47 203.040618896484 12391.6337890625 16.98 205.05598449707 3205.2880859375 4.39 207.014587402344 72961.2890625 100 207.033981323242 5734.98291015625 7.86 207.05184173584 14531.7172851562 19.92 218.967933654785 9198.8681640625 12.61 221.051002502441 15606.8374023438 21.39 265.072769165039 5121.220703125 7.02 RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 104.992702484131 2385384.125 100 112.895988464355 53725.052734375 2.25 113.738670349121 3244.43115234375 0.14 115.773323059082 2838.77758789062 0.12 123.003398895264 4121.5126953125 0.17 130.049285888672 3339.44555664062 0.14 135.772277832031 3055.81420898438 0.13 146.019088745117 20828.4692382812 0.87 148.2451171875 3183.01879882812 0.13 154.949859619141 3207.18774414062 0.13 170.042404174805 13054.3935546875 0.55 176.162475585938 3204.0498046875 0.13 176.406677246094 3311.90942382812 0.14 176.992706298828 5391.88793945312 0.23 186.912040710449 34291.3681640625 1.44 186.995277404785 71035.099609375 2.98 192.990707397461 8688.34057617188 0.36 204.922706604004 23608.8330078125 0.99 252.058502197266 5009.93701171875 0.21 269.039306640625 5043.013671875 0.21 269.085510253906 8565.349609375 0.36 269.111618041992 15797.35546875 0.66 273.454193115234 2715.39135742188 0.11 276.519256591797 3091.81103515625 0.13 RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 100.076238632202 13580.1105957031 1.92 110.023941040039 4066.50732421875 0.58 110.07160949707 5794.01782226562 0.82 112.087251663208 245527.328125 34.8 113.071655273438 4598.30322265625 0.65 114.05598449707 3411.90991210938 0.48 114.103385925293 3633.01293945312 0.51 115.086784362793 29627.4443359375 4.2 116.070888519287 380394.5 53.91 123.485488891602 3156.89135742188 0.45 125.071502685547 6160.11779785156 0.87 127.050369262695 6405.94409179688 0.91 128.070720672607 6157.55749511719 0.87 129.674026489258 3974.34008789062 0.56 130.050064086914 8027.97314453125 1.14 130.097679138184 16020.3298339844 2.27 130.525375366211 2623.5224609375 0.37 134.102203369141 2664.96557617188 0.38 138.055046081543 6695.54516601562 0.95 140.081768035889 38820.794921875 5.5 141.258346557617 3243.73388671875 0.46 144.065307617188 4190.72900390625 0.59 151.123107910156 15358.0568847656 2.18 154.034561157227 3980.0673828125 0.56 157.108360290527 89400.1806640625 12.67 158.092414855957 94847.822265625 13.44 167.11833190918 5960.1396484375 0.84 168.10139465332 3220.1953125 0.46 168.990600585938 9701.21533203125 1.37 172.952041625977 5756.025390625 0.82 172.985542297363 6796.45141601562 0.96 173.092254638672 4668.1748046875 0.66 175.118927001953 400606.59375 56.78 176.587432861328 2728.27294921875 0.39 181.986114501953 14961.6812744141 2.12 182.080230712891 3442.48120117188 0.49 185.103530883789 4269.2392578125 0.61 192.113010406494 11635.4299316406 1.65 194.128993988037 14926.5252685547 2.12 195.112949371338 83137.09375 11.78 196.081298828125 3017.048828125 0.43 196.09642791748 30735.1291503906 4.36 199.996185302734 3998.71301269531 0.57 209.092132568359 3605.17626953125 0.51 209.139106750488 5358.55688476562 0.76 212.139331817627 5097.08142089844 0.72 213.123264312744 223750.30859375 31.71 213.143684387207 5190.94213867188 0.74 223.013259887695 3245.58422851562 0.46 226.118434906006 8015.03002929688 1.14 232.815322875977 2904.64306640625 0.41 237.134162902832 4934.0205078125 0.7 238.117919921875 44665.9409179688 6.33 238.11897277832 25840.982421875 3.66 254.160995483398 76258.599609375 10.81 255.11735534668 6694.04296875 0.95 255.122634887695 4730.10205078125 0.67 255.14493560791 197644.3359375 28.01 272.171417236328 705557.640625 100 RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 101.068878173828 3083.6005859375 2.16 107.794586181641 2516.4248046875 1.76 111.12141418457 2919.10546875 2.04 115.086799621582 4384.91125488281 3.07 118.139419555664 2762.68212890625 1.93 134.339370727539 3014.974609375 2.11 152.241439819336 2889.55200195312 2.02 157.133628845215 143051.913085938 100 161.092281341553 102580.513183594 71.71 161.105804443359 4702.1435546875 3.29 171.14920425415 63965.1669921875 44.71 171.16291809082 5722.12744140625 4 171.217880249023 2739.57739257812 1.92 175.107788085938 28340.4921875 19.81 185.128726959229 55430.9189453125 38.75 185.144317626953 3739.43701171875 2.61 199.144134521484 8823.5625 6.17 203.91975402832 2890.12939453125 2.02 213.804061889648 2904.75952148438 2.03 240.998413085938 3096.86401367188 2.16 244.528472900391 3161.3740234375 2.21 293.943817138672 3003.84594726562 2.1 RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 101.117088317871 2863.08325195312 4.34 102.055328369141 40213.029296875 61.01 103.058689117432 30321.7890625 46 111.366973876953 2833.31323242188 4.3 121.485000610352 2537.43798828125 3.85 130.049976348877 64740.119140625 98.22 131.053558349609 65911.845703125 100 135.140594482422 2774.06518554688 4.21 137.712448120117 2819.294921875 4.28 142.942428588867 2860.3330078125 4.34 145.24836730957 2623.4052734375 3.98 148.060188293457 49811.416015625 75.57 149.063926696777 48054.1865234375 72.91 168.065742492676 7964.74584960938 12.08 168.085021972656 3935.74194335938 5.97 169.069152832031 19103.474609375 28.98 171.077941894531 3176.71948242188 4.82 187.943496704102 2877.6943359375 4.37 195.076248168945 5258.607421875 7.98 196.0625 2881.5732421875 4.37 196.079696655273 10778.5263671875 16.35 197.063247680664 10964.5751953125 16.64 200.51123046875 2897.78002929688 4.4 214.070541381836 3659.35961914062 5.55 214.089920043945 3769.673828125 5.72 215.074676513672 16016.048828125 24.3 216.662963867188 3348.08642578125 5.08 241.082122802734 18428.041015625 27.96 242.085220336914 16946.2666015625 25.71 243.068954467773 3263.1953125 4.95 259.091766357422 11490.0615234375 17.43 260.077758789062 3573.9892578125 5.42 260.095977783203 11718.8095703125 17.78 261.079376220703 10932.662109375 16.59 278.105987548828 5054.4541015625 7.67 296.483093261719 2672.47143554688 4.05 RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 116.98596572876 61798.4921875 36.7 120.081001281738 11129.6591796875 6.61 122.500762939453 2979.67431640625 1.77 123.669364929199 2818.08227539062 1.67 124.297996520996 2718.25439453125 1.61 126.041282653809 2491.48876953125 1.48 134.996688842773 50228.63671875 29.83 135.49528503418 2877.74267578125 1.71 135.777297973633 2776.31372070312 1.65 136.076446533203 2825.89599609375 1.68 140.002098083496 10751.1904296875 6.39 149.023277282715 8917.1533203125 5.3 150.026840209961 13717.3823242188 8.15 153.006996154785 5331.53100585938 3.17 158.012390136719 19069.6362304688 11.33 165.993629455566 13241.3037109375 7.86 169.017456054688 13469.8449707031 8 176.023086547852 3675.767578125 2.18 181.017181396484 10685.3251953125 6.35 183.033027648926 11589.2138671875 6.88 183.073997497559 4341.4931640625 2.58 184.004425048828 64257.958984375 38.16 187.028060913086 20497.5346679688 12.17 189.010116577148 3022.36352539062 1.79 192.031799316406 21062.65234375 12.51 192.032958984375 60132.24609375 35.71 194.048889160156 30368.8994140625 18.04 196.004333496094 4326.826171875 2.57 197.012634277344 5415.9453125 3.22 199.02751159668 3031.81616210938 1.8 201.04370880127 17200.8422851562 10.22 202.015258789062 14707.4057617188 8.73 206.012451171875 10541.4848632812 6.26 207.019973754883 17314.962890625 10.28 208.028656005859 6188.95556640625 3.68 209.879653930664 2802.0390625 1.66 210.043609619141 38763.333984375 23.02 212.058746337891 31749.2138671875 18.86 214.049499511719 3524.46118164062 2.09 216.12255859375 3983.77563476562 2.37 220.028350830078 27485.8828125 16.32 224.022994995117 39214.3447265625 23.29 225.031646728516 4745.40576171875 2.82 226.31071472168 2903.41137695312 1.72 232.589385986328 3353.01708984375 1.99 233.060745239258 14478.4443359375 8.6 235.027847290039 17812.7006835938 10.58 235.075042724609 10675.3815917969 6.34 238.038345336914 112116.19140625 66.58 242.033256530762 26456.486328125 15.71 247.039764404297 10463.0517578125 6.21 252.053573608398 3761.64624023438 2.23 253.038848876953 11243.70703125 6.68 256.048934936523 168380.69140625 100 257.906707763672 2842.23803710938 1.69 258.058746337891 2875.9072265625 1.71 260.416839599609 3550.6279296875 2.11 261.0546875 50311.10546875 29.88 274.060211181641 10396.4326171875 6.17 279.065093994141 38826.17578125 23.06 279.905609130859 3107.13793945312 1.85 280.049163818359 13564.6298828125 8.06 280.126480102539 3986.17358398438 2.37 302.081359863281 12904.4560546875 7.66 RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 101.264610290527 2750.7802734375 0.33 103.054683685303 29620.525390625 3.51 119.951507568359 2629.16333007812 0.31 120.081024169922 843602.5625 100 134.044914245605 4878.39013671875 0.58 143.130569458008 2861.20629882812 0.34 150.797470092773 2805.65991210938 0.33 153.656585693359 2774.79541015625 0.33 153.720336914062 3543.21435546875 0.42 157.364059448242 2556.23803710938 0.3 189.584426879883 3025.72802734375 0.36 196.631576538086 2650.54321289062 0.31 221.813919067383 2534.84301757812 0.3 239.329803466797 2676.6943359375 0.32 267.996520996094 2868.07666015625 0.34 RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 102.877166748047 11391.2080078125 0.4 103.039432525635 42304.3100585938 1.48 108.379875183105 10036.453125 0.35 110.035228729248 128904.1328125 4.5 110.071636199951 9775.0302734375 0.34 115.03928565979 159300.71484375 5.56 115.047416687012 6747.39404296875 0.24 116.07063293457 4897.9365234375 0.17 128.045761108398 26349.6105957031 0.92 133.0107421875 3597.33544921875 0.13 133.049610137939 188548.55859375 6.58 136.014156341553 235963.36328125 8.23 141.1025390625 4594.5947265625 0.16 142.105499267578 4813.17431640625 0.17 153.040687561035 2867347.8125 100 154.024669647217 299269.625 10.44 154.037750244141 3651.73815917969 0.13 169.74462890625 11478.4873046875 0.4 276.099914550781 12241.7314453125 0.43 283.922821044922 10031.16015625 0.35 301.9716796875 10684.52734375 0.37 RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:NA | 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_inter' 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:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 100.03960609436 9276.67614746094 2.06 100.112558364868 5085.96807861328 1.13 112.039535522461 31905.9140625 7.1 116.10737991333 19017.9599609375 4.23 127.039184570312 61312.3046875 13.64 128.107173919678 48088.845703125 10.7 132.102043151855 81967.8308105469 18.23 138.054847717285 10972.2520751953 2.44 140.106895446777 12682.8193359375 2.82 143.057613372803 45699.3813476562 10.17 144.101860046387 65823.060546875 14.64 145.049575805664 11691.1761474609 2.6 152.107192993164 4579.73913574219 1.02 156.065517425537 8963.49682617188 1.99 161.068229675293 45802.732421875 10.19 164.107097625732 22581.4462890625 5.02 168.101871490479 15852.8640136719 3.53 170.117382049561 16398.6947021484 3.65 182.117725372314 8521.89721679688 1.9 194.117515563965 11225.3619384766 2.5 210.112678527832 30927.3896484375 6.88 212.128120422363 113259.09375 25.19 230.138618469238 449533.796875 100 248.149139404297 51439.48828125 11.44 258.133453369141 262517.1796875 58.4 276.143997192383 282184.421875 62.77 294.143478393555 9554.22521972656 2.13 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 102.055332183838 142006.7578125 1.76 103.047687530518 8375.70458984375 0.1 103.054668426514 268094.84375 3.32 120.080982208252 8079321.5 100 130.049942016602 198549.390625 2.46 131.049301147461 36250.283203125 0.45 138.368667602539 5218.921875 0.06 148.060356140137 534186.1875 6.61 148.891082763672 5547.021484375 0.07 177.852951049805 5688.75244140625 0.07 186.091201782227 6964.56787109375 0.09 249.123100280762 17289.486328125 0.21 256.870849609375 6559.6240234375 0.08 260.092071533203 5487.70556640625 0.07 277.120513916016 6250.375 0.08 288.727630615234 5923.0712890625 0.07 295.128723144531 58788.61328125 0.73 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 63 PK$PEAK: m/z int. rel.int. 102.501098632812 2634.53149414062 1.65 103.752471923828 3372.3203125 2.11 104.107429504395 52046.037109375 32.57 104.779418945312 2619.09838867188 1.64 105.110206604004 4535.83447265625 2.84 110.071598052979 51516.23046875 32.24 115.257781982422 2642.28344726562 1.65 116.04727935791 24896.80078125 15.58 118.906105041504 2871.60009765625 1.8 119.049240112305 42550.78515625 26.63 120.003589630127 9061.71264648438 5.67 121.065811157227 4205.6630859375 2.63 123.053497314453 3491.818359375 2.19 124.03678894043 3061.91870117188 1.92 124.959274291992 3187.64526367188 1.99 128.03190612793 11512.23828125 7.2 130.049224853516 2935.35913085938 1.84 133.762710571289 3047.94458007812 1.91 134.01887512207 106217.15625 66.47 136.075775146484 159790.208984375 100 136.085235595703 3742.28735351562 2.34 137.079330444336 24230.166015625 15.16 151.047775268555 36674.7578125 22.95 151.083587646484 11767.1416015625 7.36 151.084808349609 5592.81689453125 3.5 152.031753540039 35819.25 22.42 156.077331542969 11290.4443359375 7.07 160.036758422852 33066.51953125 20.69 164.930152893066 28944.359375 18.11 168.170883178711 2864.22802734375 1.79 169.058418273926 38966.01171875 24.39 169.094543457031 6104.97998046875 3.82 169.885345458984 2605.5 1.63 170.042297363281 3210.34887695312 2.01 170.32341003418 2779.20581054688 1.74 177.031875610352 2798.62231445312 1.75 178.946014404297 3806.83520507812 2.38 180.001739501953 3172.265625 1.99 180.903884887695 14926.0913085938 9.34 181.108383178711 12241.56640625 7.66 191.078903198242 3137.82885742188 1.96 196.959823608398 2773.84155273438 1.74 197.080413818359 3280.55688476562 2.05 209.103637695312 5807.6396484375 3.63 211.106033325195 3517.22680664062 2.2 229.070083618164 5290.5830078125 3.31 229.981872558594 2980.67016601562 1.87 233.934051513672 3479.39086914062 2.18 235.103302001953 3239.46142578125 2.03 238.989120483398 22953.4921875 14.36 238.991271972656 14557.9658203125 9.11 253.0791015625 5362.046875 3.36 263.061492919922 3608.7255859375 2.26 274.146240234375 3613.0380859375 2.26 280.089813232422 7840.12280273438 4.91 280.127960205078 4497.24267578125 2.81 281.073699951172 8634.50512695312 5.4 297.119445800781 5748.119140625 3.6 298.06755065918 7433.56958007812 4.65 298.096527099609 23370.763671875 14.63 298.100677490234 33910.890625 21.22 298.133453369141 5547.06982421875 3.47 298.135314941406 24276.166015625 15.19 RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 106.602005004883 2616.6298828125 0.8 107.888076782227 2649.7861328125 0.81 111.092044830322 3689.33081054688 1.12 111.537490844727 2589.2255859375 0.79 114.091567993164 2964.439453125 0.9 116.070913314819 328781.30078125 100 120.955596923828 2879.787109375 0.88 123.994163513184 2919.2646484375 0.89 128.070510864258 3172.29931640625 0.96 144.715606689453 2890.23486328125 0.88 144.969955444336 3509.31982421875 1.07 146.728607177734 3216.869140625 0.98 157.096328735352 2906.3671875 0.88 159.112747192383 50716.41015625 15.43 161.510787963867 2920.07788085938 0.89 163.092956542969 2640.06762695312 0.8 167.081359863281 4142.51013183594 1.26 167.082427978516 3902.92211914062 1.19 171.07633972168 4355.65686035156 1.32 185.092491149902 8787.03210449219 2.67 185.409088134766 2896.890625 0.88 187.107933044434 20513.3881835938 6.24 188.189697265625 3081.72094726562 0.94 189.086318969727 22890.203125 6.96 203.102596282959 89666.2578125 27.27 207.951904296875 2900.83618164062 0.88 213.085845947266 4722.02392578125 1.44 213.08731842041 6687.3125 2.03 218.32536315918 3366.72143554688 1.02 269.900512695312 3120.37036132812 0.95 284.158935546875 3037.86303710938 0.92 RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 101.071437835693 18061.404296875 14.64 110.023998260498 52000.6274414062 42.15 110.071678161621 4078.85327148438 3.31 113.108039855957 4713.57666015625 3.82 124.03946685791 13353.3503417969 10.82 124.075775146484 4389.90283203125 3.56 127.050146102905 6563.51354980469 5.32 129.065963745117 4180.9111328125 3.39 129.10258102417 12015.9108886719 9.74 130.049957275391 123366.5 100 131.045059204102 29113.298828125 23.6 131.118392944336 12747.1845703125 10.33 138.091529846191 16503.9543457031 13.38 141.065864562988 13463.4323730469 10.91 141.102428436279 25872.9306640625 20.97 143.118049621582 114683.799316406 92.96 147.076400756836 62051.40625 50.3 152.033843994141 5171.01904296875 4.19 152.070327758789 4126.0048828125 3.34 155.045360565186 6583.79321289062 5.34 155.118072509766 7309.53900146484 5.93 156.029037475586 113651.671875 92.13 157.097305297852 11774.015625 9.54 158.092620849609 18440.1302490234 14.95 169.06086730957 9058.74169921875 7.34 169.234603881836 2946.80346679688 2.39 170.044723510742 57504.55078125 46.61 171.112854003906 12748.3640136719 10.33 172.071979522705 11317.8649902344 9.17 173.055679321289 109214.0390625 88.53 182.128730773926 32297.4630126953 26.18 183.112915039062 74432.189453125 60.33 186.087818145752 7772.79504394531 6.3 187.071319580078 66795.359375 54.14 190.082260131836 98184.53125 79.59 199.107223510742 8201.62841796875 6.65 200.139831542969 11876.6729736328 9.63 204.097839355469 68957.71875 55.9 211.107936859131 18790.6638183594 15.23 223.107292175293 15609.9038085938 12.65 224.080169677734 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:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 102.055488586426 3576.6201171875 2.29 106.050338745117 60478.6015625 38.68 112.64949798584 2889.20166015625 1.85 114.09162902832 24265.951171875 15.52 116.034889221191 3464.34204101562 2.22 116.070892333984 42441.279296875 27.14 118.086521148682 12694.5551757812 8.12 120.065841674805 5843.3857421875 3.74 125.10701751709 6236.45361328125 3.99 125.107727050781 4460.64892578125 2.85 143.08162689209 16575.1611328125 10.6 145.061111450195 4047.91162109375 2.59 155.118011474609 5382.689453125 3.44 155.11897277832 3734.548828125 2.39 157.060935974121 24250.25 15.51 159.112808227539 156353.765625 100 159.113739013672 3697.47241210938 2.36 161.092155456543 34923.1943359375 22.34 166.177749633789 2888.244140625 1.85 171.077407836914 4816.36328125 3.08 173.128448486328 89239.515625 57.08 175.071128845215 43445.947265625 27.79 183.112617492676 4955.513671875 3.17 187.107650756836 12120.2392578125 7.75 189.087104797363 19462.6240234375 12.45 193.081977844238 92993.50390625 59.48 198.921890258789 3008.00170898438 1.92 201.123252868652 39084.212890625 25 202.244415283203 3381.41357421875 2.16 205.11808013916 20551.8833007812 13.14 207.097396850586 3845.00024414062 2.46 208.270767211914 3350.55541992188 2.14 219.135238647461 3163.32836914062 2.02 255.378860473633 3034.83129882812 1.94 270.143188476562 3606.33642578125 2.31 276.966583251953 3468.1474609375 2.22 304.058044433594 3342.54663085938 2.14 304.39501953125 3399.11840820312 2.17 309.902038574219 3108.3212890625 1.99 RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 118.766929626465 2792.95947265625 0.21 133.049362182617 4987.00708007812 0.38 155.031463623047 6253.12939453125 0.48 155.032363891602 3902.88134765625 0.3 156.391296386719 3223.2578125 0.25 173.128509521484 4659.6298828125 0.36 174.131927490234 11407.2829589844 0.88 175.022644042969 1303447.25 100 193.032424926758 3446.2578125 0.26 193.298492431641 2871.95751953125 0.22 194.809097290039 2825.58129882812 0.22 216.04899597168 19431.1591796875 1.49 294.689575195312 3187.49096679688 0.24 307.064880371094 112655.33203125 8.64 RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 101.071449279785 48478.1953125 7.64 102.055252075195 7670.65087890625 1.21 107.049453735352 45553.19921875 7.18 110.155097961426 2676.5810546875 0.42 112.037281036377 85147.5859375 13.43 118.064765930176 5521.37060546875 0.87 119.049392700195 170980.6875 26.96 122.226097106934 2590.57788085938 0.41 128.505966186523 2817.84057617188 0.44 129.102386474609 19331.947265625 3.05 130.049987792969 634170.25 100 130.086410522461 27528.513671875 4.34 136.075668334961 334873.158447266 52.8 140.068290710449 10018.8166503906 1.58 142.047698974609 4177.8212890625 0.66 147.044296264648 79662.3125 12.56 147.076385498047 580076.5625 91.47 147.112426757812 29871.99609375 4.71 150.052665710449 61469.9375 9.69 150.443908691406 2979.03173828125 0.47 152.053649902344 6134.9091796875 0.97 161.502365112305 2828.345703125 0.45 164.070419311523 6033.85009765625 0.95 165.054351806641 4315.41455078125 0.68 171.076309204102 4954.19189453125 0.78 181.097259521484 39991.01171875 6.31 182.080657958984 3655.09594726562 0.58 195.074569702148 17532.904296875 2.76 202.086074829102 6956.16845703125 1.1 208.992401123047 3394.27856445312 0.54 211.104759216309 13888.5063476562 2.19 213.083847045898 15632.0244140625 2.46 221.125801086426 5436.90771484375 0.86 231.580581665039 2973.04028320312 0.47 234.454711914062 2736.16625976562 0.43 239.136528015137 118789.87890625 18.73 241.37614440918 3378.51806640625 0.53 245.100341796875 3069.955078125 0.48 248.093536376953 5122.92138671875 0.81 250.42936706543 2767.24926757812 0.44 258.075561523438 4643.25 0.73 266.110534667969 46120.03125 7.27 274.932250976562 3154.478515625 0.5 276.086181640625 35498.7421875 5.6 283.275482177734 3348.0849609375 0.53 292.165405273438 3616.77392578125 0.57 293.112335205078 16164.1708984375 2.55 304.273651123047 2863.95190429688 0.45 310.14013671875 39121.29296875 6.17 310.17350769043 244785.870849609 38.6 332.187194824219 2774.29077148438 0.44 RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 391 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0 PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 102.048942565918 4303.8115234375 0.45 102.055358886719 49099.8896484375 5.08 103.05436706543 7600.23388671875 0.79 107.049310684204 11809.7557373047 1.22 109.065208435059 5418.91796875 0.56 114.61727142334 2876.46118164062 0.3 119.04940032959 179391.00390625 18.57 119.307312011719 3252.21557617188 0.34 120.052787780762 10326.5603027344 1.07 121.065071105957 11237.3334960938 1.16 123.044271469116 285969.004882812 29.6 125.071075439453 5314.79223632812 0.55 130.049911499023 158658.584960938 16.42 131.053672790527 29080.9599609375 3.01 134.996307373047 3666.89208984375 0.38 136.07572555542 966213.015625 100 137.060760498047 3881.92492675781 0.4 137.079208374023 93793.65625 9.71 147.043998718262 148454.690429688 15.36 147.076271057129 46299.0361328125 4.79 148.047470092773 6516.5263671875 0.67 148.060165405273 5060.16064453125 0.52 148.079872131348 27249.5419921875 2.82 148.084915161133 2965.43701171875 0.31 151.880661010742 4251.25390625 0.44 153.065826416016 16059.1528320312 1.66 155.041900634766 2950.26489257812 0.31 159.057067871094 2885.26391601562 0.3 165.040451049805 6191.5 0.64 165.054618835449 615694.97265625 63.72 166.294631958008 4826.2314453125 0.5 173.486709594727 3112.88696289062 0.32 176.294235229492 3482.40258789062 0.36 182.081188201904 353090.7734375 36.54 192.803115844727 2815.35791015625 0.29 202.086135864258 120572.661132812 12.48 202.100662231445 5722.71240234375 0.59 208.105644226074 6027.32958984375 0.62 212.064224243164 40951.513671875 4.24 212.546920776367 3294.35961914062 0.34 215.030548095703 2844.96044921875 0.29 219.112503051758 3053.4462890625 0.32 220.097061157227 4142.263671875 0.43 225.296691894531 3369.232421875 0.35 246.04460144043 4092.14892578125 0.42 247.107585906982 160139.884521484 16.57 248.09130859375 111737.50390625 11.56 248.334350585938 4942.72265625 0.51 250.001190185547 4457.26806640625 0.46 261.415008544922 3475.93676757812 0.36 266.758697509766 3608.98876953125 0.37 275.164428710938 4258.0537109375 0.44 290.621398925781 4374.6171875 0.45 293.112396240234 32461.78125 3.36 293.114105224609 29779.12890625 3.08 294.09651184082 75939.826171875 7.86 294.107330322266 3196.60620117188 0.33 297.643768310547 3068.45141601562 0.32 311.131500244141 43559.3193359375 4.51 311.137954711914 3476.56726074219 0.36 313.788848876953 3409.77734375 0.35 320.026641845703 3267.57104492188 0.34 RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 101.525428771973 4244.95068359375 35.51 101.695213317871 3385.59912109375 28.32 119.048828125 4152.005859375 34.74 123.044132232666 3785.5224609375 31.67 124.907073974609 4038.091796875 33.78 126.253456115723 3662.13037109375 30.64 130.359146118164 3944.45581054688 33 136.075408935547 7209.80151367188 60.32 145.595932006836 3384.28491210938 28.31 150.716735839844 4027.36254882812 33.69 165.054832458496 11952.9467773438 100 182.080932617188 4217.93798828125 35.29 183.308929443359 3979.28833007812 33.29 190.214126586914 3634.75854492188 30.41 275.897308349609 4505.84912109375 37.7 285.324310302734 4988.541015625 41.73 313.157730102539 5351.81689453125 44.77 324.759063720703 3623.89794921875 30.32 329.386474609375 3902.72241210938 32.65 RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 78 PK$PEAK: m/z int. rel.int. 100.63224029541 2963.869140625 0.4 101.071395874023 149174.751831055 20.26 101.206703186035 3570.3681640625 0.48 102.055271148682 24799.04296875 3.37 108.080657958984 4892.19140625 0.66 108.081634521484 10953.9453125 1.49 110.071514129639 4683.70764160156 0.64 110.096813201904 52555.44140625 7.14 110.366577148438 3414.05200195312 0.46 112.075988769531 35052.5234375 4.76 112.112503051758 26669.7333984375 3.62 112.67554473877 3376.37451171875 0.46 113.071197509766 4852.32629394531 0.66 118.086502075195 21080.421875 2.86 120.065803527832 56865.564453125 7.72 122.827262878418 3484.9326171875 0.47 128.107093811035 220110.3671875 29.89 128.354934692383 3170.56494140625 0.43 129.102348327637 93544.12890625 12.7 130.049980163574 13078.6883544922 1.78 130.086334228516 207334.921875 28.16 131.081161499023 3706.05786132812 0.5 136.075912475586 3415.15625 0.46 138.09105682373 10252.4157714844 1.39 140.070541381836 5268.96630859375 0.72 141.065902709961 4718.63427734375 0.64 142.122779846191 7076.05712890625 0.96 144.102104187012 3472.76672363281 0.47 145.727447509766 2849.14697265625 0.39 146.079727172852 3270.75537109375 0.44 155.117156982422 16230.1065673828 2.2 155.118110656738 19353.3371582031 2.63 155.306137084961 2754.38598632812 0.37 156.076416015625 4794.39697265625 0.65 156.077651977539 3957.36669921875 0.54 156.100448608398 3721.38208007812 0.51 157.097118377686 25811.8729248047 3.51 159.076553344727 9673.98974609375 1.31 165.269470214844 2941.64770507812 0.4 169.59992980957 2906.36572265625 0.39 171.077926635742 3279.56762695312 0.45 173.12837600708 736402.455566406 100 175.107643127441 98712.125 13.4 183.112533569336 5188.830078125 0.7 185.092338562012 8837.73626708984 1.2 185.542449951172 2855.73461914062 0.39 185.871612548828 3396.39013671875 0.46 187.072006225586 5646.04931640625 0.77 187.144203186035 13531.6088867188 1.84 189.085006713867 4207.75341796875 0.57 196.677001953125 3836.27905273438 0.52 201.12349319458 81805.4133300781 11.11 201.141998291016 4870.205078125 0.66 203.102951049805 40584.607421875 5.51 206.069625854492 3313.53002929688 0.45 206.911346435547 3781.48364257812 0.51 207.097984313965 13394.4077148438 1.82 212.083724975586 2866.78637695312 0.39 219.133857727051 27836.3818359375 3.78 221.113983154297 5093.689453125 0.69 224.080978393555 4571.36254882812 0.62 229.116897583008 2883.51318359375 0.39 237.601058959961 2892.41748046875 0.39 241.118682861328 6213.60546875 0.84 258.145965576172 26688.8759765625 3.62 259.127563476562 6199.59521484375 0.84 259.129089355469 6648.86767578125 0.9 263.309234619141 3296.20361328125 0.45 265.652374267578 3211.76806640625 0.44 276.698638916016 3204.525390625 0.44 279.226867675781 3227.61767578125 0.44 291.824340820312 2872.27758789062 0.39 302.170928955078 15033.4965820312 2.04 304.179077148438 2929.642578125 0.4 307.448608398438 2918.53735351562 0.4 320.157135009766 5962.02001953125 0.81 342.055236816406 3642.53344726562 0.49 343.174377441406 4363.37353515625 0.59 RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 106.13370513916 3051.279296875 31.77 128.50553894043 3386.35693359375 35.26 129.365707397461 3141.83325195312 32.72 137.635299682617 2781.98217773438 28.97 144.017776489258 2624.34545898438 27.33 153.065856933594 2935.0458984375 30.56 155.72932434082 2785.9228515625 29.01 174.750671386719 2664.54467773438 27.75 179.621505737305 2628.43286132812 27.37 190.996322631836 6637.37841796875 69.12 190.997634887695 3309.103515625 34.46 211.282440185547 2709.78198242188 28.22 212.091339111328 2775.75756835938 28.91 222.567947387695 2769.4775390625 28.84 256.982543945312 3841.45336914062 40 305.012542724609 5284.28857421875 55.03 323.039337158203 9602.89892578125 100 344.520050048828 3327.75537109375 34.65 348.558624267578 3066.99365234375 31.94 RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 102.055431365967 27022.8269042969 42.2 109.076393127441 4476.58837890625 6.99 130.049758911133 24178.3735351562 37.76 157.133674621582 64029.02734375 100 201.086990356445 60467.7214355469 94.44 219.097457885742 39047.7158203125 60.98 233.113388061523 43867.30859375 68.51 RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 102.039459228516 3126.5771484375 1.3 102.055393218994 28924.8486328125 12.03 105.638916015625 2670.29809570312 1.11 115.054626464844 5557.07958984375 2.31 117.057487487793 6078.82861328125 2.53 117.070014953613 3981.421875 1.66 118.06526184082 3313.49340820312 1.38 130.05005645752 4868.30004882812 2.03 130.065113067627 102264.188537598 42.54 130.162689208984 3056.7685546875 1.27 132.071838378906 3012.13842773438 1.25 132.0810546875 102457.63671875 42.63 132.654556274414 3404.462890625 1.42 134.146469116211 3342.78857421875 1.39 142.065338134766 23379.9931640625 9.73 142.121871948242 2997.10668945312 1.25 144.080966949463 95771.9963989258 39.84 146.03205871582 3363.439453125 1.4 148.061050415039 5300.45068359375 2.21 156.029846191406 3091.78295898438 1.29 159.091701507568 240368.406982422 100 160.075492858887 27109.7802734375 11.28 160.094924926758 11488.8818359375 4.78 161.097595214844 4805.8994140625 2 170.059925079346 138106.479553223 57.46 170.158843994141 3004.7626953125 1.25 171.062759399414 3257.57153320312 1.36 172.07551574707 4901.2236328125 2.04 175.081741333008 3287.94970703125 1.37 182.887130737305 3075.35620117188 1.28 185.055725097656 4065.85803222656 1.69 187.143844604492 3390.4921875 1.41 188.070938110352 5657.86596679688 2.35 194.829803466797 3063.95654296875 1.27 200.221343994141 3180.76538085938 1.32 211.62971496582 2979.23071289062 1.24 237.655975341797 2828.33325195312 1.18 237.822662353516 3933.26025390625 1.64 243.971221923828 3058.2705078125 1.27 267.561004638672 3180.29345703125 1.32 271.107147216797 3924.17333984375 1.63 275.105682373047 4434.3291015625 1.84 278.594848632812 3003.77319335938 1.25 290.107940673828 6866.68310546875 2.86 292.225799560547 2910.02954101562 1.21 299.102325439453 15749.515625 6.55 317.112945556641 71396.86328125 29.7 319.119873046875 3982.1943359375 1.66 326.211242675781 3113.96240234375 1.3 331.68310546875 3073.66259765625 1.28 341.972106933594 3192.58032226562 1.33 347.064605712891 3606.46557617188 1.5 RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 101.07145690918 42013.8671875 15.33 102.055435180664 13601.3348388672 4.96 106.050281524658 80382.76171875 29.33 119.081886291504 20982.5908203125 7.66 120.065902709961 36710.8544921875 13.39 129.066047668457 38798.3251953125 14.16 129.102546691895 8172.5771484375 2.98 130.05001449585 32116.1342773438 11.72 131.117923736572 58518.6560058594 21.35 133.06086730957 9769.66430664062 3.56 136.06169128418 84242.04296875 30.74 138.091270446777 17284.3686523438 6.31 142.123107910156 4127.76293945312 1.51 147.076286315918 21140.9025878906 7.71 154.049865722656 16886.4985351562 6.16 155.117904663086 11958.1408691406 4.36 157.061103820801 11410.8273925781 4.16 169.133476257324 36649.73828125 13.37 171.075836181641 15973.2768554688 5.83 173.128398895264 19281.6587524414 7.03 183.112934112549 24968.0172119141 9.11 187.144176483154 35368.5026855469 12.9 195.076560974121 4683.19836425781 1.71 196.144481658936 274085.2265625 100 197.128223419189 174569.551269531 63.69 199.071220397949 22197.138671875 8.1 200.05534362793 19542.0102539062 7.13 200.139255523682 19403.5975341797 7.08 211.107872009277 25114.0581054688 9.16 214.154949188232 99234.4387207031 36.21 216.097702026367 79466.4448242188 28.99 217.081867218018 48405.6391601562 17.66 224.139167785645 42035.3784179688 15.34 225.123352050781 27503.9404296875 10.03 228.134410858154 7447.71801757812 2.72 230.113746643066 16533.8125 6.03 234.108367919922 22634.8635253906 8.26 242.150058746338 21764.7761230469 7.94 329.181488037109 11274.7761230469 4.11 347.136184692383 4085.76953125 1.49 RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 102.055809020996 3488.69775390625 0.63 105.000898361206 16336.8388671875 2.95 105.978281021118 15852.0971679688 2.87 114.001266479492 4553.93688964844 0.82 117.996013641357 6775.927734375 1.23 120.081104278564 13023.3732910156 2.35 122.027236938477 553120.8125 100 130.050018310547 86552.171875 15.65 131.993957519531 7682.41979980469 1.39 153.065776824951 20146.9638671875 3.64 155.081321716309 13938.3671875 2.52 159.021842956543 3775.62109375 0.68 177.999046325684 83820.31640625 15.15 181.060913085938 10014.1801757812 1.81 185.037879943848 58502.39453125 10.58 195.025619506836 160501.0390625 29.02 199.071537017822 26622.7993164062 4.81 205.994037628174 13038.1251220703 2.36 223.020523071289 75684.09375 13.68 231.043304443359 212588.828125 38.43 289.03076171875 21141.5427246094 3.82 335.036277770996 7863.31567382812 1.42 RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 101.071460723877 22447.7890625 9.82 102.055389404297 124352.671875 54.37 102.202476501465 3083.99609375 1.35 112.222114562988 3042.80590820312 1.33 116.071235656738 6828.22705078125 2.99 120.06575012207 122754.9296875 53.68 130.049751281738 29039.6904296875 12.7 140.07054901123 11533.4318847656 5.04 142.122718811035 10574.3703613281 4.62 143.118179321289 3994.87170410156 1.75 148.060852050781 4624.80590820312 2.02 152.107116699219 3751.466796875 1.64 154.849838256836 3004.14819335938 1.31 169.06022644043 4621.54443359375 2.02 170.118118286133 7709.37158203125 3.37 185.092147827148 11393.6999511719 4.98 187.144096374512 105053.1640625 45.94 197.129096984863 10520.5854492188 4.6 202.127166748047 4503.88134765625 1.97 213.086868286133 78922.734375 34.51 215.138969421387 228697.65625 100 231.097595214844 136025.984375 59.48 231.119110107422 6252.3779296875 2.73 231.143371582031 3239.9208984375 1.42 238.79475402832 3672.62524414062 1.61 242.328903198242 3181.13891601562 1.39 243.1337890625 47365.04296875 20.71 249.107627868652 8284.73291015625 3.62 RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 100.313407897949 6955.587890625 2.25 103.620452880859 5906.43359375 1.91 119.049404144287 67519.607421875 21.83 120.495223999023 7355.00341796875 2.38 123.0442237854 108176.8671875 34.98 124.589881896973 6751.685546875 2.18 136.075706481934 309278.046875 100 147.044059753418 50436.212890625 16.31 152.85009765625 7171.017578125 2.32 160.325393676758 6112.95458984375 1.98 165.054527282715 239925.640625 77.58 182.081161499023 135656.0546875 43.86 215.139312744141 8024.45361328125 2.59 216.112907409668 12928.3149414062 4.18 216.143112182617 8893.7724609375 2.88 246.316207885742 5869.61962890625 1.9 253.381652832031 6271.06396484375 2.03 351.907806396484 7833.08203125 2.53 353.493469238281 6891.98046875 2.23 362.615264892578 7317.9599609375 2.37 RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071403503418 12982.2459716797 22.05 102.055458068848 19944.7926025391 33.88 116.034637451172 3510.90710449219 5.96 129.066040039062 10699.6577148438 18.18 129.102325439453 13277.869140625 22.56 130.049957275391 58865.9428710938 100 130.086296081543 5697.1201171875 9.68 133.060848236084 14135.4111328125 24.01 134.044826507568 12062.333984375 20.49 138.091274261475 4080.06127929688 6.93 141.102306365967 11987.3245849609 20.36 147.076362609863 49614.8515625 84.28 148.060459136963 4352.32922363281 7.39 155.117980957031 10163.3474121094 17.27 183.11319732666 11204.8664550781 19.03 187.107566833496 30181.8891601562 51.27 196.144451141357 15253.4743652344 25.91 197.128623962402 19183.3891601562 32.59 200.139324188232 15710.8400878906 26.69 201.123405456543 35459.3984375 60.24 215.139488220215 23211.8754882812 39.43 229.118267059326 6735.91967773438 11.44 244.092918395996 9322.70654296875 15.84 RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 102.766708374023 3929.609375 7.5 117.806762695312 3366.19604492188 6.43 118.686012268066 3622.3388671875 6.91 123.743171691895 3217.89379882812 6.14 125.071136474609 12022.4211425781 22.95 128.317962646484 2899.56469726562 5.53 136.075866699219 23457.38671875 44.78 142.836349487305 3245.5166015625 6.2 147.454162597656 3399.47290039062 6.49 151.377349853516 3015.4287109375 5.76 155.045272827148 3647.17114257812 6.96 165.054244995117 5754.60986328125 10.98 167.081008911133 6179.26220703125 11.8 167.082138061523 5944.7177734375 11.35 175.066543579102 3524.22631835938 6.73 182.081329345703 4438.41357421875 8.47 185.092002868652 52388.046875 100 196.059860229492 4624.06640625 8.83 196.061447143555 4606.38916015625 8.79 211.785034179688 3312.98022460938 6.32 213.086883544922 6513.75048828125 12.43 243.112808227539 6943.72216796875 13.25 243.903228759766 3231.54345703125 6.17 279.134262084961 20368.2421875 38.88 317.111999511719 7535.61669921875 14.38 317.114227294922 13560.7890625 25.89 359.123138427734 5193.3125 9.91 359.126098632812 3799.70556640625 7.25 394.346771240234 3509.42309570312 6.7 RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 100.988891601562 43947.080078125 1.04 101.309761047363 3056.51245117188 0.07 108.061096191406 3763.66381835938 0.09 109.599235534668 2997.06420898438 0.07 116.995037078857 111392.933898926 2.63 123.777450561523 8107.2958984375 0.19 124.999862670898 51841.46484375 1.22 136.999862670898 251506.359375 5.93 140.010749816895 95939.6484375 2.26 140.450241088867 8842.6044921875 0.21 140.528503417969 8499.00390625 0.2 141.789901733398 3405.86743164062 0.08 155.010334014893 4240725.03125 100 156.013954162598 17596.9311523438 0.41 157.014739990234 87486.65625 2.06 159.085784912109 3452.07983398438 0.08 169.349212646484 3243.4013671875 0.08 173.020824432373 353005.354003906 8.32 173.036026000977 18195.396484375 0.43 173.584411621094 3040.2529296875 0.07 175.025650024414 10171.7297363281 0.24 178.950508117676 33158.3759765625 0.78 193.485229492188 3269.10034179688 0.08 195.501876831055 7862.93017578125 0.19 196.037071228027 49913.736328125 1.18 201.402801513672 7493.45556640625 0.18 211.036575317383 265732.752563477 6.27 213.039443969727 4484.9384765625 0.11 213.640502929688 9425.62890625 0.22 216.965675354004 142565.0078125 3.36 222.872299194336 7800.2646484375 0.18 229.047023773193 386616.955200195 9.12 229.070068359375 19001.33984375 0.45 231.051681518555 5354.7197265625 0.13 234.976566314697 479061.331665039 11.3 236.981048583984 5037.50830078125 0.12 247.057487487793 131127.1796875 3.09 254.277374267578 4000.4482421875 0.09 257.992340087891 16358.1513671875 0.39 291.002975463867 203816.6875 4.81 309.013046264648 24559.9672851562 0.58 311.400085449219 10430.2568359375 0.25 364.542114257812 7702.04541015625 0.18 373.381866455078 3680.00122070312 0.09 376.881713867188 8704.376953125 0.21 404.745391845703 7731.3017578125 0.18 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 136.051010131836 4214.84375 1.59 136.061767578125 170576.3046875 64.29 137.045783996582 265340.859375 100 149.350723266602 2960.25122070312 1.12 152.028915405273 3706.61962890625 1.4 155.559341430664 3138.55590820312 1.18 176.857574462891 3244.943359375 1.22 191.558868408203 3635.75805664062 1.37 207.745498657227 2866.4462890625 1.08 215.409362792969 3903.9443359375 1.47 254.295944213867 4236.8359375 1.6 305.455352783203 3670.34033203125 1.38 RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:NA | 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_inter' 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:NA | 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_inter' 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:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.055618286133 3558.69995117188 16.65 120.080558776855 4530.3798828125 21.19 120.081420898438 3910.62768554688 18.29 132.102210998535 3878.61560058594 18.14 139.996002197266 3161.169921875 14.79 152.552886962891 3656.74609375 17.1 164.107551574707 5284.36694335938 24.72 169.504211425781 3314.57250976562 15.5 174.759521484375 3360.31762695312 15.72 230.140182495117 3358.00244140625 15.71 241.255187988281 3994.02172851562 18.68 243.135665893555 3991.35827636719 18.67 244.20588684082 3930.2548828125 18.38 267.45654296875 4267.03759765625 19.96 339.154739379883 21379.2734375 100 387.176788330078 4423.681640625 20.69 404.268035888672 3815.27880859375 17.85 438.548736572266 3631.70874023438 16.99 442.898986816406 3885.36962890625 18.17 RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 100.022125244141 4625.44140625 0.65 100.719017028809 3763.74951171875 0.53 107.576271057129 4735.4990234375 0.67 109.076524734497 20480.990234375 2.88 110.071723937988 14743.712890625 2.07 110.401245117188 3418.24340820312 0.48 112.021869659424 79995.734375 11.25 113.366981506348 3165.77563476562 0.45 114.024883270264 11422.1201171875 1.61 114.037574768066 11824.7127685547 1.66 115.541198730469 3385.00244140625 0.48 121.469749450684 3152.97924804688 0.44 122.071641921997 6516.54113769531 0.92 126.233474731445 3327.49194335938 0.47 126.549896240234 3256.05395507812 0.46 127.032583236694 471138.859375 66.29 128.040386199951 710760.3125 100 129.048183441162 57302.4111328125 8.06 129.066558837891 4622.013671875 0.65 131.77490234375 3932.56909179688 0.55 136.077072143555 5147.11962890625 0.72 136.087074279785 21517.296875 3.03 137.094879150391 32409.6010742188 4.56 138.102600097656 28306.8862304688 3.98 139.032386779785 77151.568359375 10.85 140.118263244629 5251.27661132812 0.74 140.147064208984 3347.60473632812 0.47 141.048042297363 143646.43359375 20.21 142.019592285156 3923.31298828125 0.55 145.079452514648 3976.85620117188 0.56 155.081253051758 34531.5834960938 4.86 155.081878662109 42803.56640625 6.02 156.059150695801 3940.05224609375 0.55 158.311553955078 3326.94677734375 0.47 160.029987335205 27621.7407226562 3.89 160.364395141602 3934.6845703125 0.55 164.081844329834 6884.97021484375 0.97 167.027667999268 9330.1650390625 1.31 168.059448242188 6491.17895507812 0.91 169.067504882812 5221.84265136719 0.73 170.07458114624 154369.56640625 21.72 182.092395782471 375700.375 52.86 184.108131408691 22535.6166992188 3.17 185.037769317627 83031.794921875 11.68 192.237030029297 4258.80029296875 0.6 200.7451171875 3717.48681640625 0.52 208.914321899414 3762.73291015625 0.53 212.58805847168 3808.69091796875 0.54 214.06413269043 40119.607421875 5.64 215.071594238281 30723.140625 4.32 215.072902679443 19633.1513671875 2.76 216.080024719238 240310.37890625 33.81 217.347595214844 4307.0146484375 0.61 220.97737121582 4221.736328125 0.59 328.149810791016 4235.30517578125 0.6 429.137390136719 48311.54296875 6.8 429.18994140625 6761.64990234375 0.95 443.335296630859 3914.4736328125 0.55 RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.581962585449 3264.87109375 10.2 116.071166992188 3482.65063476562 10.88 132.101989746094 22861.818359375 71.43 140.506622314453 3661.59790039062 11.44 147.764419555664 3555.626953125 11.11 166.32194519043 3513.9169921875 10.98 173.128684997559 15047.4008789062 47.02 190.630355834961 3462.4130859375 10.82 219.13419342041 18938.3564453125 59.17 223.021774291992 3237.18212890625 10.11 237.121078491211 10533.7990722656 32.91 241.07926940918 10459.0668945312 32.68 272.117065429688 3352.75439453125 10.48 272.986541748047 3474.1796875 10.86 298.806793212891 3269.32861328125 10.21 319.409149169922 3631.1552734375 11.35 328.813140869141 3904.8525390625 12.2 338.132110595703 21197.6826171875 66.23 434.605041503906 3691.54809570312 11.53 437.200073242188 32005.328125 100 437.202575683594 31969.298828125 99.89 RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.97029876709 3784.47021484375 8.69 104.049896240234 3122.90185546875 7.17 116.335182189941 3076.12817382812 7.07 116.576026916504 2942.82885742188 6.76 173.128524780273 11933.6540527344 27.41 183.460662841797 3233.1337890625 7.43 242.185913085938 4649.87841796875 10.68 431.172515869141 3883.38818359375 8.92 452.189651489258 43539.763671875 100 RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 108.938446044922 3487.57153320312 0.24 110.10814666748 3973.40063476562 0.28 112.037200927734 64088.408203125 4.45 143.304336547852 4037.703125 0.28 150.591278076172 5008.4482421875 0.35 153.052314758301 41625.958984375 2.89 194.078971862793 5477.90405273438 0.38 224.089454650879 63665.341796875 4.42 242.099769592285 1441747.6875 100 483.839416503906 4609.6552734375 0.32 RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 102.055366516113 21051.8110351562 10.42 102.06177520752 3275.78784179688 1.62 103.278198242188 3364.96044921875 1.67 103.568260192871 3338.787109375 1.65 109.02855682373 5442.65234375 2.69 112.885681152344 3330.005859375 1.65 116.070863723755 19604.572265625 9.7 117.074157714844 4382.4052734375 2.17 126.054988861084 42696.5297851562 21.13 127.058540344238 15406.0958251953 7.63 130.050010681152 17191.7501220703 8.51 131.052932739258 3582.9775390625 1.77 138.054950714111 202033.9140625 100 139.058448791504 100415.36328125 49.7 144.065536499023 52288.6015625 25.88 145.068897247314 22610.4614257812 11.19 148.060371398926 65520.4560546875 32.43 149.063915252686 19582.2504882812 9.69 164.992126464844 3413.22827148438 1.69 168.065673828125 34472.0927734375 17.06 169.069103240967 22984.6337890625 11.38 186.076126098633 28176.646484375 13.95 187.079540252686 18965.4482421875 9.39 199.405822753906 3979.18115234375 1.97 218.489898681641 3360.4560546875 1.66 241.122634887695 3873.60595703125 1.92 259.666381835938 4058.85961914062 2.01 267.132629394531 3835.806640625 1.9 276.075790405273 5173.6982421875 2.56 292.791442871094 3937.0400390625 1.95 301.13948059082 13626.3889160156 6.74 302.142250061035 25419.3266601562 12.58 360.640808105469 4196.35400390625 2.08 396.660095214844 3955.03051757812 1.96 480.125091552734 3905.12133789062 1.93 RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 103.690208435059 5716.66162109375 0.05 112.050846099854 11784687 100 174.621200561523 5244.80419921875 0.04 200.266555786133 5990.37744140625 0.05 244.092681884766 114135.3828125 0.97 294.906677246094 6473.75732421875 0.05 448.8837890625 6051.86181640625 0.05 RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 101.02392578125 4665.49853515625 0.46 102.055374145508 147275.96875 14.46 102.392883300781 3496.21337890625 0.34 108.04434967041 4591.63720703125 0.45 108.044906616211 7338.142578125 0.72 109.028678894043 35977.96484375 3.53 110.060516357422 4515.4990234375 0.44 112.050483703613 5202.08544921875 0.51 114.055294036865 8047.6591796875 0.79 116.070938110352 148026.921875 14.53 126.055130004883 383223.53125 37.62 127.039051055908 19638.7255859375 1.93 130.049903869629 124625.0859375 12.23 131.064346313477 4367.2939453125 0.43 133.538024902344 3557.1923828125 0.35 134.355972290039 4310.93603515625 0.42 136.169921875 4170.79638671875 0.41 138.054985046387 1018626.90625 100 140.379119873047 4150.32763671875 0.41 144.054061889648 6955.7412109375 0.68 144.065574645996 275421.6875 27.04 148.060394287109 523997.53125 51.44 150.054046630859 3918.6318359375 0.38 168.051147460938 6748.05224609375 0.66 168.065574645996 174448.5546875 17.13 186.076110839844 123347.046875 12.11 197.289779663086 4408.47607421875 0.43 219.097625732422 8514.79125976562 0.84 230.102722167969 7866.95288085938 0.77 239.558517456055 4159.935546875 0.41 258.096481323242 12516.89453125 1.23 285.323272705078 4496.87939453125 0.44 291.116821289062 6737.97021484375 0.66 291.118927001953 8675.626953125 0.85 301.107269287109 5462.4970703125 0.54 301.139266967773 89015.59375 8.74 302.220367431641 3734.84155273438 0.37 319.864624023438 4290.947265625 0.42 329.133895874023 12967.8857421875 1.27 332.25048828125 4750.3056640625 0.47 342.581665039062 3982.03881835938 0.39 376.824645996094 3809.353515625 0.37 426.685913085938 4104.65283203125 0.4 RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 101.778099060059 3795.03295898438 0.42 106.049766540527 6611.89404296875 0.74 109.610725402832 3484.1552734375 0.39 110.071098327637 19380.7294921875 2.16 113.020816802979 9337.1875 1.04 126.054611206055 5812.5556640625 0.65 127.031745910645 4190.18701171875 0.47 136.075546264648 26832.8837890625 2.99 137.078796386719 9176.759765625 1.02 138.054496765137 22557.607421875 2.51 148.036193847656 6227.35693359375 0.69 159.81298828125 3442.19995117188 0.38 167.347625732422 4180.2548828125 0.47 170.04133605957 5330.70458984375 0.59 180.837631225586 3948.50952148438 0.44 184.057907104492 8015.86474609375 0.89 186.075622558594 4476.88330078125 0.5 188.469665527344 3955.94091796875 0.44 195.686859130859 3936.31909179688 0.44 200.988327026367 3759.4541015625 0.42 208.058097839355 58436.056640625 6.5 210.997604370117 4414.2978515625 0.49 214.955703735352 4026.87036132812 0.45 226.046966552734 7511.52294921875 0.84 226.068435668945 146951.8125 16.35 236.147369384766 6149.79077148438 0.68 241.538787841797 4289.0048828125 0.48 244.78190612793 4454.5654296875 0.5 276.721008300781 3612.77392578125 0.4 279.0947265625 24795.88671875 2.76 296.157531738281 4649.9521484375 0.52 297.103424072266 4021.5634765625 0.45 298.089447021484 615103.03125 68.43 308.5830078125 4018.92358398438 0.45 311.841857910156 3540.38208007812 0.39 313.098754882812 4193.3427734375 0.47 323.121139526367 466568.765625 51.91 351.116027832031 196796 21.89 368.141418457031 7687.5947265625 0.86 368.143646240234 8117.44580078125 0.9 369.124267578125 5257.81591796875 0.58 369.126586914062 886075.9375 98.58 452.164505004883 53825.01953125 5.99 480.157821655273 18973.7768554688 2.11 498.169242858887 898832.592529297 100 RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:NA | 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_inter' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 110.034912109375 5403.05908203125 0.28 118.086486816406 5748.27075195312 0.3 119.035583496094 4770.26611328125 0.25 137.045799255371 1940576.6875 100 143.80290222168 3752.88916015625 0.19 185.164245605469 6015.66552734375 0.31 188.177719116211 3627.47534179688 0.19 231.170310974121 77430.171875 3.99 473.909973144531 4030.2705078125 0.21