##TITLE=$$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/Spectrus 2014 v 14.02
##TIC=212412.859375
##DATA TYPE=MASS SPECTRUM
##DATA CLASS=PEAK TABLE
##ORIGIN=
##OWNER=
##.IONIZATION MODE=ESI-
##SPECTROMETER/DATA SYSTEM=Orbitrap Elite/Orbitrap Elite
$$ =====================================================
$$ Start of Advanced Chemistry Development specific data
$$ =====================================================
##$ACD DATA TYPE=p
##$MS_FRAGMENTS=ACDTABLE(Fragment,Formula,Label,mzCalc,mzExp,TICCalc,TICExp,RICalc,AQI,RDBE)

$$ =====================================================
$$ End of Advanced Chemistry Development specific data
$$ =====================================================
##NPOINTS=782
##FIRSTX=80.68403625
##LASTX=337.02938843
##MAXX=10000.00000000
##MINX=0.00000000
##MAXY=0.00000000
##MINY=0.00000000
##XFACTOR=1.0000000000
##YFACTOR=1.000000000000000
##FIRSTY=0.00000000
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##PEAK TABLE=(XY..XY)
80.684036254883, 0 80.684349060059, 5.645534 80.684661865234, 9.511003
80.684967041016, 10.709281 80.685279846191, 8.23383 80.685585021973, 4.348883
80.685897827148, 0 83.654602050781, 0 83.654930114746, 6.409387 83.655258178711, 8.896711
83.655586242676, 9.439146 83.655914306641, 7.637952 83.656242370605, 4.52942
83.65657043457, 0 84.206924438477, 0 84.207252502441, 6.681956 84.207588195801, 9.969264
84.207916259766, 10.790517 84.20824432373, 8.928767 84.20858001709, 5.879866
84.20890045166, 0 88.598762512207, 0 88.59912109375, 5.06815 88.599479675293, 7.454476
88.599838256836, 8.821035 88.600196838379, 8.053491 88.600547790527, 5.41738
88.60090637207, 0 89.348449707031, 0 89.348808288574, 5.467518 89.349174499512, 7.839875
89.349533081055, 8.837117 89.349899291992, 7.541398 89.350257873535, 4.600262
89.350616455078, 0 89.814559936523, 0 89.814926147461, 5.207042 89.815292358398, 7.768726
89.815658569336, 9.236728 89.816017150879, 8.643967 89.816383361816, 6.193945
89.816703796387, 0 107.576606750488, 0 107.577079772949, 5.970181 107.577560424805, 8.70597
107.578033447266, 10.987657 107.578514099121, 11.269686 107.578987121582, 9.112185
107.579467773438, 5.452827 107.579940795898, 0 110.700965881348, 0 110.701461791992, 5.948952
110.701957702637, 8.936901 110.702461242676, 10.120227 110.70295715332, 8.733576
110.703453063965, 5.717928 110.703941345215, 0 114.999450683594, 0 114.999977111816, 5.324265
115.000511169434, 8.440025 115.001037597656, 9.814458 115.001564025879, 8.958127
115.002090454102, 6.638674 115.002616882324, 0 115.585205078125, 0 115.585739135742, 4.689639
115.586273193359, 7.913949 115.586799621582, 10.116018 115.587333679199, 9.983701
115.587867736816, 7.539696 115.588394165039, 0 116.145454406738, 0 116.145988464355, 5.488878
116.146522521973, 9.874719 116.14705657959, 12.842917 116.147598266602, 12.331321
116.148132324219, 8.820107 116.148666381836, 4.622355 116.149208068848, 0
119.047637939453, 0 119.048194885254, 6.701821 119.048751831055, 25.258321
119.049308776855, 52.675468 119.049865722656, 82.13082 119.050415039063, 80.734736
119.050971984863, 50.370485 119.051528930664, 22.761293 119.052085876465, 5.056861
119.052627563477, 0 119.709434509277, 0 119.709999084473, 6.798669 119.710556030273, 10.303441
119.711120605469, 11.468729 119.71167755127, 9.250448 119.71223449707, 5.114807
119.712982177734, 0 121.027114868164, 0 121.027687072754, 5.162613 121.028259277344, 16.435787
121.028823852539, 32.058787 121.029396057129, 47.358745 121.029968261719, 42.398456
121.030532836914, 25.189057 121.031105041504, 9.574334 121.031677246094, 1.891271
121.03205871582, 0 121.06396484375, 0 121.06453704834, 3.909949 121.065101623535, 12.506042
121.065673828125, 21.879911 121.066246032715, 22.557297 121.066818237305, 14.766596
121.0673828125, 7.532099 121.06795501709, 0 122.034568786621, 0 122.035148620605, 2.861629
122.035720825195, 10.028366 122.03630065918, 21.095976 122.036880493164, 32.148159
122.037452697754, 28.543377 122.038032531738, 15.545647 122.038604736328, 3.698398
122.039184570312, 0 122.267333984375, 0 122.267913818359, 7.602839 122.268486022949, 10.057079
122.269065856934, 10.169551 122.269645690918, 8.037066 122.270225524902, 5.275357
122.270797729492, 0 123.036155700684, 0 123.036743164062, 6.698838 123.037330627441, 8.843849
123.037910461426, 9.434561 123.038497924805, 8.170401 123.039077758789, 5.670714
123.039657592773, 0 124.208694458008, 0 124.209289550781, 4.469956 124.20987701416, 8.122303
124.210472106934, 9.980293 124.211067199707, 9.121625 124.211654663086, 6.444872
124.21223449707, 0 129.002807617188, 0 129.003433227539, 6.961244 129.004058837891, 13.683639
129.004684448242, 13.021481 129.005310058594, 9.922516 129.005950927734, 5.677255
129.006576538086, 0 129.0166015625, 0 129.017227172852, 2.211693 129.017852783203, 10.46838
129.018478393555, 20.414415 129.019104003906, 28.517747 129.019729614258, 23.073515
129.020370483398, 12.6039 129.02099609375, 3.723724 129.021606445313, 0
130.408935546875, 0 130.409561157227, 4.218844 130.410202026367, 8.208138
130.410842895508, 11.968238 130.411483764648, 17.64265 130.412109375, 13.124919
130.412750244141, 6.545968 130.413391113281, 0 131.115173339844, 0 131.115814208984, 6.660377
131.116455078125, 9.355194 131.117095947266, 10.353959 131.117736816406, 8.913473
131.118377685547, 5.888588 131.119018554688, 0 135.042221069336, 0 135.042892456055, 1.196587
135.043563842773, 9.81493 135.044235229492, 22.439457 135.044906616211, 35.308707
135.04557800293, 32.477853 135.046249389648, 19.37467 135.046920776367, 7.701269
135.047576904297, 0 136.048156738281, 0 136.048828125, 13.269678 136.049514770508, 12.357469
136.050186157227, 30.600408 136.050872802734, 108.703077 136.051544189453, 281.294918
136.052230834961, 468.493795 136.05290222168, 562.462711 136.053588867188, 409.632683
136.054260253906, 227.852011 136.054946899414, 70.14541 136.055618286133, 18.304425
136.056304931641, 8.012066 136.056976318359, 6.040911 136.057647705078, 0
137.053695678711, 0 137.054382324219, 6.818584 137.055068969727, 16.717824
137.055755615234, 27.869323 137.056442260742, 29.442602 137.05712890625, 18.518133
137.057815551758, 7.875368 137.058486938477, 0 145.152496337891, 0 145.153244018555, 5.488914
145.153991699219, 9.578518 145.154739379883, 12.336215 145.155487060547, 12.086256
145.156234741211, 9.157407 145.156982421875, 5.640271 145.157730102539, 0
148.625228881836, 0 148.626007080078, 4.731563 148.62678527832, 8.858368
148.627563476562, 11.845823 148.628326416016, 11.856698 148.629104614258, 8.979113
148.6298828125, 5.08266 148.630661010742, 0 149.057174682617, 0 149.057952880859, 4.717444
149.058731079102, 11.301222 149.059509277344, 20.5303 149.060287475586, 29.085988
149.061065673828, 26.740918 149.06184387207, 16.240807 149.062622070312, 6.541556
149.063400268555, 0 150.028854370117, 0 150.029647827148, 5.956138 150.03044128418, 15.067941
150.031219482422, 25.696984 150.032012939453, 30.754957 150.032791137695, 20.674585
150.033584594727, 9.043139 150.034362792969, 0 150.061096191406, 0 150.061889648438, 6.050037
150.06266784668, 9.066056 150.063461303711, 10.49065 150.064239501953, 9.376315
150.065032958984, 3.510706 150.065826416016, 0 150.066604614258, 4.922208
150.067398071289, 12.694171 150.068176269531, 21.628951 150.068969726562, 23.755355
150.069747924805, 14.991087 150.070541381836, 6.454673 150.071319580078, 0
151.063293457031, 0 151.064086914062, 24.134181 151.064880371094, 16.067673
151.065673828125, 0.185504 151.066543579102, 0 151.068130493164, 0 151.068923950195, 7.33374
151.069717407227, 27.414861 151.070510864258, 34.123752 151.071304321289, 55.585676
151.07209777832, 75.588065 151.072891235352, 134.048176 151.073684692383, 412.879801
151.074478149414, 1290.784931 151.075271606445, 2343.727493 151.076080322266, 3284.162903
151.076873779297, 2817.674255 151.077667236328, 1707.120323 151.078460693359, 675.937176
151.079254150391, 180.057693 151.080047607422, 62.186319 151.080841064453, 57.502538
151.081634521484, 17.927988 151.082427978516, 0 152.075576782227, 0 152.076385498047, 6.221728
152.077178955078, 24.881679 152.077987670898, 74.526781 152.07878112793, 128.233671
152.07958984375, 164.97941 152.08039855957, 127.173078 152.081192016602, 73.863363
152.082000732422, 23.994988 152.082794189453, 5.47776 152.083572387695, 0
153.636764526367, 0 153.637588500977, 5.03754 153.638397216797, 9.079748
153.639205932617, 10.972251 153.640029907227, 9.451553 153.640838623047, 6.009647
153.641647338867, 0 155.561920166016, 0 155.562744140625, 7.084787 155.563568115234, 9.767859
155.564407348633, 10.428498 155.565231323242, 8.781522 155.566070556641, 5.8284
155.566925048828, 0 163.031463623047, 0 163.032348632813, 1.689283 163.033248901367, 10.4803
163.034133911133, 15.466112 163.035018920898, 19.760254 163.035919189453, 31.261146
163.036804199219, 103.087354 163.037704467773, 342.899895 163.038589477539, 658.582878
163.039474487305, 973.942184 163.040374755859, 906.462765 163.041259765625, 568.35494
163.042144775391, 255.402398 163.043045043945, 70.524895 163.043930053711, 20.728695
163.044830322266, 14.997557 163.045715332031, 5.02952 163.04655456543, 0
164.752136230469, 0 164.753051757813, 5.004469 164.753952026367, 8.819562
164.754852294922, 10.964837 164.755767822266, 10.133959 164.75666809082, 7.03349
164.757568359375, 0 167.403762817383, 0 167.404678344727, 6.143234 167.405609130859, 9.53688
167.406539916992, 10.809972 167.407470703125, 9.136167 167.408386230469, 5.738169
167.409408569336, 0 173.042953491211, 0 173.043930053711, 6.755138 173.044906616211, 27.249169
173.045867919922, 85.481489 173.046844482422, 152.779388 173.047821044922, 209.332681
173.048797607422, 174.400711 173.049774169922, 104.287946 173.050750732422, 38.844174
173.051712036133, 9.122053 173.052688598633, 2.585034 173.053558349609, 0
174.053237915039, 0 174.054214477539, 5.190348 174.055206298828, 21.044275
174.056182861328, 24.385947 174.057174682617, 15.126771 174.058151245117, 5.706128
174.059188842773, 0 177.014144897461, 0 177.015151977539, 1.234807 177.016159057617, 9.381202
177.017166137695, 25.21311 177.018173217773, 42.830089 177.019195556641, 51.689607
177.020202636719, 38.156769 177.021209716797, 21.096507 177.022216796875, 6.118083
177.022872924805, 0 177.034957885742, 0 177.03596496582, 1.425786 177.036972045898, 12.099569
177.037979125977, 36.265963 177.038986206055, 62.411082 177.039993286133, 76.501322
177.041000366211, 56.588888 177.042007446289, 31.773973 177.043029785156, 10.72624
177.044036865234, 2.296038 177.045318603516, 0 179.051666259766, 0 179.052703857422, 3.933103
179.053726196289, 8.511673 179.054748535156, 13.90069 179.055770874023, 17.609966
179.056793212891, 12.674013 179.057815551758, 7.900801 179.058837890625, 0
180.661468505859, 0 180.662506103516, 4.964336 180.663543701172, 9.444003
180.664581298828, 12.917975 180.665618896484, 13.248149 180.666656494141, 10.361222
180.667694091797, 6.274996 180.668746948242, 0 188.060897827148, 0 188.06201171875, 0.021465
188.063110351562, 10.243651 188.064208984375, 12.290116 188.065322875977, 12.639847
188.066421508789, 14.317876 188.067520141602, 50.845689 188.068634033203, 185.107303
188.069732666016, 371.462345 188.070831298828, 564.950752 188.071929931641, 544.858217
188.073043823242, 346.577549 188.074142456055, 162.765014 188.075241088867, 47.594005
188.076354980469, 15.578599 188.077453613281, 9.764098 188.078552246094, 2.618969
188.079711914062, 0 189.070129394531, 0 189.071243286133, 4.923288 189.072357177734, 20.747571
189.073471069336, 41.035202 189.074584960938, 59.547663 189.075698852539, 51.795721
189.076812744141, 30.582833 189.077926635742, 11.143685 189.079040527344, 1.827305
189.080139160156, 0 190.047103881836, 0 190.048217773438, 6.535476 190.049346923828, 13.793544
190.05046081543, 21.073648 190.05158996582, 20.44692 190.052703857422, 13.184251
190.053817749023, 7.389729 190.054946899414, 0 190.082977294922, 0 190.084091186523, 3.746837
190.085220336914, 8.644462 190.086334228516, 12.357929 190.087463378906, 12.64555
190.088577270508, 9.584434 190.089706420898, 5.457598 190.090881347656, 0
195.045181274414, 0 195.04621887207, 34.971169 195.047393798828, 140.1173
195.048553466797, 346.383691 195.049728393555, 569.730568 195.050888061523, 652.582884
195.052047729492, 460.102654 195.05322265625, 249.657488 195.054382324219, 79.81025
195.055541992188, 27.46931 195.056716918945, 17.167127 195.057876586914, 11.146691
195.059051513672, 0.550631 195.060333251953, 0 197.261779785156, 0 197.262969970703, 5.856752
197.26416015625, 8.94505 197.265335083008, 10.219543 197.266525268555, 8.896546
197.267715454102, 5.910664 197.268966674805, 0 205.032073974609, 0 205.033325195313, 7.857181
205.034576416016, 15.476556 205.035842895508, 19.572426 205.037094116211, 13.735746
205.038345336914, 8.465226 205.039596557617, 0 214.503112792969, 0 214.504455566406, 8.555326
214.505813598633, 10.796767 214.50715637207, 10.992254 214.508499145508, 9.203673
214.509841918945, 6.469625 214.511260986328, 0 215.110641479492, 0 215.111999511719, 8.715313
215.113342285156, 10.327534 215.114700317383, 9.32439 215.11604309082, 6.001415
215.117385864258, 0 219.02490234375, 0 219.026290893555, 6.698865 219.027679443359, 14.049791
219.029067993164, 20.852554 219.030456542969, 18.7594 219.031845092773, 11.311273
219.033233642578, 6.213532 219.034606933594, 0 224.155578613281, 0 224.157012939453, 5.55577
224.158447265625, 8.951192 224.159881591797, 10.757098 224.161315917969, 10.206985
224.16276550293, 7.879659 224.164276123047, 0 235.48078918457, 0 235.482345581055, 6.866548
235.48388671875, 10.058747 235.485427856445, 11.413541 235.48698425293, 10.188036
235.488525390625, 7.240853 235.490158081055, 0 251.953414916992, 0 251.955123901367, 7.899246
251.956848144531, 16.163963 251.958557128906, 23.811662 251.960266113281, 23.326921
251.961975097656, 14.481366 251.963684082031, 5.959109 251.96549987793, 0
260.055328369141, 0 260.057098388672, 2.908066 260.058898925781, 9.154363
260.060699462891, 13.49092 260.0625, 11.555507 260.064300537109, 7.40964
260.066070556641, 0 274.894622802734, 0 274.896575927734, 6.943076 274.898529052734, 10.013121
274.900482177734, 11.170269 274.902435302734, 9.830152 274.904388427734, 6.914529
274.906311035156, 0 279.844970703125, 0 279.846954345703, 1.85667 279.848968505859, 10.458751
279.850982666016, 22.774056 279.852966308594, 34.865078 279.85498046875, 32.048121
279.856994628906, 19.242622 279.858978271484, 8.032139 279.860992431641, 0
280.85107421875, 0 280.853088378906, 3.836329 280.855102539063, 11.058754
280.857116699219, 22.154734 280.859130859375, 34.517017 280.861145019531, 38.211167
280.863159179688, 27.417323 280.865173339844, 14.963217 280.8671875, 4.307307
280.869201660156, 0 283.052734375, 0 283.054748535156, 1.111504 283.056793212891, 8.975389
283.058837890625, 18.138702 283.060882568359, 22.854811 283.062896728516, 15.439928
283.06494140625, 7.15755 283.066986083984, 0 286.571044921875, 0 286.573120117187, 7.372048
286.5751953125, 10.472246 286.577301025391, 11.265197 286.579376220703, 9.336437
286.581451416016, 5.955022 286.583526611328, 0 293.097717285156, 0 293.099853515625, 6.268799
293.102020263672, 10.080685 293.104156494141, 12.300949 293.106292724609, 10.952787
293.108459472656, 6.626351 293.110595703125, 0 295.076232910156, 0 295.078399658203, 2.127888
295.08056640625, 9.631526 295.082733154297, 17.849733 295.084899902344, 19.958498
295.087066650391, 13.581359 295.089233398438, 7.227182 295.091400146484, 0
296.063201904297, 0 296.065368652344, 5.795236 296.067565917969, 9.836734
296.069732666016, 11.618664 296.071929931641, 9.997473 296.074096679687, 6.341121
296.076263427734, 0 296.084991455078, 0 296.087188720703, 6.923874 296.08935546875, 15.912248
296.091522216797, 25.24924 296.093719482422, 25.344253 296.095886230469, 16.710198
296.098083496094, 8.39738 296.100158691406, 0 297.853942871094, 0 297.856140136719, 7.060838
297.858337402344, 24.635464 297.860534667969, 51.189226 297.862731933594, 78.897166
297.864929199219, 75.269341 297.867126464844, 46.32946 297.869323730469, 20.293985
297.871520996094, 5.09883 297.873840332031, 0 298.1357421875, 0 298.137939453125, 3.202998
298.14013671875, 14.470562 298.142333984375, 27.033699 298.14453125, 36.264655
298.146759033203, 27.860671 298.148956298828, 15.54279 298.151153564453, 4.327883
298.153350830078, 0 308.120635986328, 0 308.122924804687, 5.592829 308.125244140625, 17.771322
308.127563476562, 31.182879 308.1298828125, 36.89737 308.132202148438, 26.213744
308.134490966797, 14.013381 308.136810302734, 5.394275 308.139129638672, 0
309.055236816406, 0 309.057556152344, 2.136295 309.059875488281, 11.606374
309.062225341797, 23.092414 309.064544677734, 32.087696 309.066864013672, 24.775115
309.069183349609, 12.956831 309.071502685547, 3.912299 309.073822021484, 0
310.059509277344, 0 310.061828613281, 6.395522 310.064178466797, 13.96035
310.066497802734, 20.473328 310.06884765625, 20.503141 310.071197509766, 14.046918
310.073516845703, 8.224256 310.07568359375, 0 310.094360351562, 0 310.096710205078, 2.716844
310.099029541016, 10.807483 310.101379394531, 45.070291 310.103698730469, 127.1034
310.106048583984, 214.289927 310.108367919922, 265.409875 310.110717773438, 198.959506
310.113067626953, 113.804543 310.115386962891, 37.071991 310.117736816406, 9.466982
310.120056152344, 1.664093 310.122863769531, 0 311.104187011719, 0 311.106536865234, 11.916289
311.10888671875, 41.493359 311.111236572266, 87.569726 311.113586425781, 137.042391
311.115936279297, 156.331217 311.118255615234, 116.484022 311.12060546875, 68.379575
311.122955322266, 24.059437 311.125305175781, 4.75431 311.126678466797, 0
312.110382080078, 0 312.112762451172, 2.829479 312.115112304687, 13.365433
312.117462158203, 26.469493 312.119842529297, 39.875934 312.122192382812, 41.274565
312.124542236328, 29.203242 312.126892089844, 16.280113 312.129272460938, 5.858978
312.13232421875, 0 321.883911132812, 0 321.886383056641, 5.437966 321.888854980469, 9.067977
321.891326904297, 11.50242 321.893798828125, 11.248285 321.896270751953, 8.57232
321.898742675781, 0 322.098968505859, 0 322.101440429687, 4.676875 322.103912353516, 9.077073
322.106384277344, 13.988848 322.108856201172, 18.392071 322.111328125, 14.328805
322.113800048828, 8.393669 322.117065429688, 0 323.066436767578, 0 323.068908691406, 3.940225
323.071411132812, 11.370057 323.073883056641, 24.153361 323.076385498047, 38.550195
323.078857421875, 40.920624 323.081329345703, 26.566023 323.083831787109, 12.356294
323.086303710937, 2.085785 323.087890625, 0 323.102813720703, 0 323.105285644531, 0.665356
323.107757568359, 10.477269 323.110260009766, 34.498817 323.112731933594, 61.828738
323.115234375, 84.072685 323.117706298828, 70.674729 323.120208740234, 42.438313
323.122680664062, 16.770294 323.125152587891, 3.084005 323.128021240234, 0
324.071868896484, 0 324.074371337891, 7.404582 324.076873779297, 16.670246
324.079376220703, 56.199956 324.081848144531, 179.775202 324.084350585938, 338.478446
324.086853027344, 490.682459 324.08935546875, 444.502115 324.091827392578, 276.099038
324.094329833984, 118.697166 324.096832275391, 29.364598 324.099334716797, 6.429923
324.101959228516, 0 324.111938476562, 0 324.114440917969, 21.94965 324.116943359375, 67.78028
324.119415283203, 118.046999 324.121917724609, 168.049741 324.124420166016, 159.905243
324.126922607422, 101.383102 324.129425048828, 47.586286 324.131927490234, 10.821924
324.134399414063, 0 325.107391357422, 0 325.109893798828, 24.271885 325.112396240234, 67.375094
325.114898681641, 108.821046 325.117401123047, 195.481265 325.119903564453, 267.42475
325.122436523438, 780.39341 325.124938964844, 2715.39135 325.12744140625, 5932.358932
325.129943847656, 9413.458252 325.132446289062, 10000 325.134979248047, 6698.571014
325.137481689453, 3423.800659 325.139984130859, 1011.266232 325.142486572266, 331.11794
325.144989013672, 250.507832 325.147491455078, 182.791042 325.150024414063, 50.341547
325.152526855469, 8.197758 325.155059814453, 0 325.185150146484, 0 325.187652587891, 26.98496
325.190155029297, 7.530375 325.192687988281, 0 326.087677001953, 0 326.090179443359, 3.244753
326.092712402344, 10.545079 326.09521484375, 29.467684 326.097747802734, 76.611757
326.100250244141, 122.921741 326.102783203125, 146.476758 326.105316162109, 133.114552
326.107818603516, 75.07152 326.1103515625, 10.553157 326.112854003906, 0
326.115295410156, 0 326.117797851562, 0.820041 326.120330810547, 24.164835
326.122833251953, 36.551777 326.125366210937, 123.818576 326.127868652344, 448.121071
326.130401611328, 1102.862072 326.132934570313, 1808.801079 326.135437011719, 2100.178528
326.137969970703, 1503.029919 326.140472412109, 828.51553 326.143005371094, 262.882686
326.1455078125, 76.531172 326.148040771484, 34.186175 326.150543212891, 19.147082
326.153076171875, 0 337.008209228516, 0 337.010864257812, 5.668223 337.013488769531, 9.493282
337.016143798828, 12.723053 337.018798828125, 18.105438 337.021453857422, 12.641057
337.024078369141, 9.089742 337.026733398438, 5.771063 337.029388427734, 0
##END=$$ End of the data block
