##TITLE=$$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/Spectrus 2014 v 14.02
##TIC=25693636.000000
##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=663
##FIRSTX=80.45777893
##LASTX=344.18283081
##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)
80.457778930664, 0 80.458084106445, 1.780963 80.458396911621, 2.729589
80.458702087402, 3.121447 80.459014892578, 2.683041 80.459320068359, 1.655651
80.459648132324, 0 86.677642822266, 0 86.67798614502, 1.689307 86.678329467773, 2.732874
86.678672790527, 3.117648 86.679023742676, 2.646699 86.67936706543, 1.696814
86.679710388184, 0 86.808586120605, 0 86.808937072754, 1.950585 86.809280395508, 2.912444
86.809631347656, 3.153517 86.80997467041, 2.55887 86.810317993164, 1.560257
86.810668945312, 0 86.883354187012, 0 86.883697509766, 1.394705 86.884048461914, 2.408802
86.884391784668, 3.095824 86.884742736816, 2.999793 86.88508605957, 2.210245
86.885437011719, 0 88.531524658203, 0 88.531875610352, 1.695695 88.532234191895, 2.714027
88.532592773437, 3.041016 88.53295135498, 2.525577 88.533302307129, 1.572592
88.533660888672, 0 89.173400878906, 0 89.173759460449, 1.824721 89.174118041992, 2.701843
89.174476623535, 2.98933 89.174842834473, 2.362275 89.175201416016, 1.147365
89.175559997559, 0 90.187103271484, 0 90.187469482422, 2.015455 90.187835693359, 3.239395
90.188201904297, 3.925915 90.188568115234, 3.551823 90.188934326172, 2.351001
90.189300537109, 1.121019 90.189666748047, 0 90.766052246094, 0 90.766426086426, 1.772724
90.766792297363, 2.364008 90.767158508301, 2.744669 90.767532348633, 2.715242
90.76789855957, 2.191354 90.768287658691, 0 96.460494995117, 0 96.460899353027, 1.385331
96.461303710938, 2.369795 96.461708068848, 2.864318 96.462112426758, 2.462138
96.462524414063, 1.407063 96.462928771973, 0 97.905982971191, 0 97.906394958496, 1.423395
97.906806945801, 2.375702 97.9072265625, 2.89663 97.907638549805, 2.560599
97.908050537109, 1.543941 97.908470153809, 0 98.102241516113, 0 98.102661132812, 1.886884
98.103073120117, 2.780808 98.103492736816, 2.993468 98.103904724121, 2.457478
98.10432434082, 1.573507 98.10474395752, 0 99.656799316406, 0 99.657218933105, 1.562432
99.657646179199, 2.622388 99.658073425293, 3.223298 99.658500671387, 3.018967
99.658920288086, 2.166922 99.659370422363, 0 107.943870544434, 0 107.944351196289, 1.669451
107.944831848145, 2.633857 107.9453125, 3.131549 107.945793151855, 2.982066
107.946273803711, 2.353661 107.946769714355, 0 114.629386901855, 0 114.629913330078, 2.399907
114.630432128906, 3.12907 114.630958557129, 3.360103 114.631484985352, 2.898212
114.632011413574, 1.989863 114.632545471191, 0 118.808616638184, 0 118.80916595459, 1.703428
118.809722900391, 2.603731 118.810272216797, 2.986661 118.810829162598, 2.639457
118.811386108398, 1.845593 118.811935424805, 0 119.496688842773, 0 119.497245788574, 2.243308
119.497802734375, 2.575581 119.49836730957, 4.655697 119.498924255371, 3.886847
119.499481201172, 2.437483 119.500061035156, 0 127.757598876953, 0 127.75821685791, 2.037975
127.758834838867, 3.283426 127.759452819824, 3.833338 127.760063171387, 3.323696
127.760681152344, 2.154431 127.761322021484, 0 135.462768554688, 0 135.463439941406, 1.683291
135.464126586914, 2.644382 135.464797973633, 3.052758 135.465469360352, 2.660368
135.46614074707, 1.761421 135.466827392578, 0 137.596130371094, 0 137.596817016602, 2.122974
137.597518920898, 3.04697 137.598205566406, 3.462756 137.598892211914, 3.213184
137.599578857422, 2.478996 137.600280761719, 0 143.984100341797, 0 143.984848022461, 2.432912
143.985580444336, 3.260529 143.986312866211, 3.330491 143.987060546875, 2.590295
143.98779296875, 1.509188 143.988540649414, 0 147.412780761719, 0 147.413558959961, 1.611602
147.414321899414, 2.677401 147.415084838867, 3.195251 147.41584777832, 2.955569
147.416610717773, 2.189812 147.417388916016, 0 157.62580871582, 0 157.626647949219, 1.978815
157.627502441406, 3.062865 157.628341674805, 3.706354 157.629196166992, 3.458448
157.630035400391, 2.415679 157.630889892578, 0 157.805389404297, 0 157.806228637695, 1.322613
157.807083129883, 2.578186 157.807922363281, 3.32982 157.808776855469, 3.124277
157.809631347656, 2.200708 157.810470581055, 0 159.110565185547, 0 159.111419677734, 2.211495
159.112289428711, 3.132487 159.113143920898, 3.38091 159.113998413086, 2.810085
159.114852905273, 1.75623 159.11572265625, 0 159.55094909668, 0 159.551818847656, 1.823602
159.552673339844, 2.870785 159.55354309082, 3.52934 159.554397583008, 3.333528
159.555267333984, 2.361715 159.556137084961, 0 163.107833862305, 0 163.10871887207, 1.605257
163.109619140625, 2.607472 163.110504150391, 3.182759 163.111404418945, 2.972548
163.112289428711, 2.121564 163.113174438477, 0 165.537368774414, 0 165.538284301758, 2.043075
165.539199829102, 2.858319 165.540100097656, 3.19451 165.541015625, 2.934095
165.541931152344, 2.24554 165.542846679688, 0 167.883834838867, 0 167.884765625, 2.220585
167.885696411133, 2.858192 167.886627197266, 3.095333 167.887557983398, 2.844654
167.888488769531, 2.215625 167.889419555664, 0 174.596374511719, 0 174.597366333008, 1.663106
174.598342895508, 2.719571 174.599334716797, 3.391273 174.600326538086, 3.25603
174.601303100586, 2.413737 174.602294921875, 0 178.108703613281, 0 178.109710693359, 1.780657
178.110733032227, 3.049251 178.111740112305, 3.863556 178.112762451172, 3.684888
178.113784790039, 2.649165 178.114791870117, 1.465246 178.115814208984, 0
179.57958984375, 0 179.580612182617, 1.649527 179.581649780273, 2.760229
179.582672119141, 3.176269 179.583694458008, 2.749988 179.584732055664, 1.852869
179.58576965332, 0 189.435119628906, 0 189.436233520508, 1.768683 189.437347412109, 2.958418
189.438461303711, 3.480997 189.439575195312, 3.036088 189.440689086914, 1.970586
189.441925048828, 0 195.833953857422, 0 195.83512878418, 1.521861 195.836303710938, 2.608309
195.837478637695, 3.395609 195.838638305664, 3.330887 195.839813232422, 2.43339
195.841003417969, 0 202.831527709961, 0 202.832763671875, 1.850905 202.833999633789, 2.859072
202.835235595703, 3.259457 202.836471557617, 2.814098 202.837707519531, 1.897814
202.838806152344, 0 216.802230834961, 0 216.803588867187, 1.243529 216.804962158203, 2.640565
216.80632019043, 3.538372 216.807693481445, 3.397872 216.809051513672, 2.447253
216.810424804688, 0 218.026550292969, 0 218.027923583984, 1.476809 218.029296875, 2.62312
218.030685424805, 3.310534 218.03205871582, 3.11164 218.033432006836, 2.235333
218.034805297852, 0 218.226318359375, 0 218.22770690918, 2.095257 218.229080200195, 2.735589
218.23046875, 3.068497 218.231842041016, 2.97066 218.233215332031, 2.402307
218.234466552734, 0 244.912139892578, 0 244.913787841797, 1.825474 244.915420532227, 2.996706
244.917053222656, 3.678767 244.918701171875, 3.374042 244.920333862305, 2.325237
244.921981811523, 0 248.063247680664, 0 248.064910888672, 2.269689 248.066589355469, 3.451667
248.068252563477, 5.831717 248.069931030273, 5.546011 248.071594238281, 3.341132
248.073272705078, 2.034268 248.074935913086, 0 249.23030090332, 0 249.231994628906, 1.997348
249.233673095703, 3.189709 249.2353515625, 3.821073 249.237045288086, 3.40748
249.238723754883, 2.191141 249.24040222168, 0 250.324310302734, 0 250.32600402832, 1.847576
250.327697753906, 2.839781 250.329391479492, 3.433828 250.331085205078, 3.316211
250.332778930664, 2.568937 250.334381103516, 0 267.706726074219, 0 267.708587646484, 1.898025
267.71044921875, 2.954655 267.712341308594, 3.656186 267.714202880859, 3.456016
267.716094970703, 2.430386 267.717956542969, 0 268.029205322266, 0 268.031097412109, 1.680244
268.032958984375, 2.889235 268.034851074219, 3.637879 268.036712646484, 3.441829
268.038604736328, 2.461248 268.040466308594, 0 275.084777832031, 0 275.086730957031, 1.3196
275.088684082031, 3.75071 275.090637207031, 7.548869 275.092590332031, 11.687103
275.094543457031, 11.995492 275.096496582031, 7.901957 275.098449707031, 3.902881
275.100402832031, 1.096682 275.102233886719, 0 275.320922851562, 0 275.322875976562, 1.669353
275.324829101562, 2.838118 275.326782226562, 3.74717 275.328735351562, 3.672035
275.330688476562, 2.659995 275.332641601562, 0 276.092315673828, 0 276.094299316406, 0.959341
276.096252441406, 3.425317 276.098205566406, 5.96627 276.100189208984, 5.52323
276.102142333984, 3.133205 276.104095458984, 1.441693 276.106048583984, 0
278.07275390625, 0 278.074737548828, 2.371541 278.076721191406, 7.466523
278.078704833984, 12.736759 278.080688476562, 12.867361 278.082672119141, 8.951889
278.084655761719, 5.100212 278.086639404297, 2.817536 278.088623046875, 0.530236
278.090606689453, 0 279.074951171875, 0 279.076934814453, 0.733322 279.078918457031, 2.979234
279.080932617188, 5.323856 279.082916259766, 5.055746 279.084899902344, 2.469484
279.0869140625, 0 287.337097167969, 0 287.339172363281, 1.837906 287.341247558594, 2.846291
287.343353271484, 3.305059 287.345428466797, 3.001614 287.347503662109, 2.155446
287.349670410156, 0 290.070739746094, 0 290.072845458984, 0.8677 290.074981689453, 3.694439
290.077087402344, 11.970938 290.079193115234, 21.273483 290.081298828125, 28.151083
290.083435058594, 22.027582 290.085540771484, 12.600423 290.087646484375, 4.024483
290.089752197266, 0.525746 290.091796875, 0 290.108703613281, 0 290.110809326172, 2.107179
290.112915039062, 4.544412 290.115051269531, 7.42805 290.117156982422, 9.201521
290.119262695313, 6.85337 290.121368408203, 3.445934 290.123504638672, 0.228538
290.126586914062, 0 291.077880859375, 0 291.079986572266, 1.903463 291.082122802734, 3.316425
291.084228515625, 7.461417 291.086364746094, 15.08323 291.088500976562, 23.507981
291.090606689453, 25.214767 291.092742919922, 16.720767 291.094848632813, 8.144127
291.096984863281, 1.324079 291.098114013672, 0 291.117248535156, 0 291.119354248047, 2.010871
291.121490478516, 4.496913 291.123626708984, 7.091916 291.125732421875, 7.540052
291.127868652344, 5.111019 291.129974365234, 2.532932 291.132019042969, 0
292.079711914062, 0 292.081848144531, 2.644473 292.083984375, 12.045604
292.086120605469, 13.691106 292.088256835937, 41.909233 292.090393066406, 154.087007
292.092529296875, 440.75036 292.094665527344, 745.696974 292.096771240234, 939.310455
292.098907470703, 713.736677 292.101043701172, 414.202738 292.103179931641, 139.13101
292.105316162109, 41.262153 292.107452392578, 13.806048 292.109588623047, 6.753584
292.111724853516, 0 293.087615966797, 0 293.089782714844, 2.746733 293.091918945313, 10.538789
293.094055175781, 43.188664 293.096221923828, 102.781177 293.098358154297, 167.376542
293.100494384766, 187.609804 293.102630615234, 130.577838 293.104797363281, 70.434511
293.10693359375, 22.573212 293.109069824219, 7.123316 293.111236572266, 3.174525
293.113372802734, 1.063956 293.115814208984, 0 294.092620849609, 0 294.094787597656, 2.154345
294.096954345703, 2.932819 294.099090576172, 3.626544 294.101257324219, 2.95884
294.103424072266, 1.041904 294.105651855469, 0 303.078765869141, 0 303.081024169922, 1.072452
303.083282470703, 4.390685 303.085540771484, 8.963327 303.087799072266, 13.78943
303.090057373047, 13.665889 303.092315673828, 8.791786 303.094573974609, 4.153468
303.096832275391, 0.950654 303.098571777344, 0 304.084930419922, 0 304.087188720703, 1.79283
304.089477539062, 10.803319 304.091735839844, 34.02428 304.093994140625, 58.32144
304.096252441406, 74.660563 304.098541259766, 57.6051 304.100799560547, 33.863926
304.103057861328, 11.85899 304.105346679687, 3.54778 304.107604980469, 1.156914
304.110595703125, 0 305.0927734375, 0 305.095062255859, 3.862068 305.097351074219, 13.749371
305.099639892578, 33.168453 305.101898193359, 54.391307 305.104187011719, 68.847257
305.106475830078, 55.983013 305.108734130859, 33.987004 305.111022949219, 13.377348
305.113311767578, 2.578959 305.114898681641, 0 306.063018798828, 0 306.065307617187, 1.966238
306.067596435547, 8.835458 306.069885253906, 35.277995 306.072174072266, 75.021738
306.074462890625, 117.645979 306.076751708984, 120.181179 306.079071044922, 79.114366
306.081359863281, 39.767241 306.083648681641, 12.5857 306.0859375, 4.221281
306.088226318359, 1.275339 306.090759277344, 0 306.099914550781, 0 306.102203369141, 1.008813
306.1044921875, 8.179791 306.106781005859, 23.47931 306.109069824219, 40.154538
306.111358642578, 52.711231 306.113647460938, 44.067898 306.115936279297, 27.029872
306.118225097656, 11.14831 306.120513916016, 2.632527 306.123260498047, 0
307.069213867188, 0 307.071502685547, 1.365532 307.073791503906, 4.852679
307.076110839844, 11.794609 307.078399658203, 19.643506 307.080718994141, 22.576699
307.0830078125, 15.578552 307.085296630859, 8.051384 307.087615966797, 1.957238
307.089508056641, 0 307.10791015625, 0 307.110198974609, 0.47891 307.112518310547, 2.957036
307.114807128906, 6.07319 307.117126464844, 9.262393 307.119415283203, 9.342602
307.121734619141, 6.11586 307.1240234375, 2.912426 307.126312255859, 0.499268
307.128631591797, 0 308.10693359375, 0 308.109252929687, 0.068876 308.111541748047, 3.839368
308.113861083984, 8.399832 308.116180419922, 8.941423 308.118499755859, 15.535745
308.120819091797, 54.833317 308.123107910156, 177.356505 308.125427246094, 318.746495
308.127746582031, 437.690258 308.130065917969, 364.681268 308.132385253906, 219.178295
308.134674072266, 84.835207 308.136993408203, 24.8904 308.139312744141, 9.074997
308.141632080078, 5.809112 308.143951416016, 0 315.241271972656, 0 315.24365234375, 2.595505
315.246063232422, 3.545218 315.248443603516, 3.829355 315.250854492187, 3.241348
315.253234863281, 2.095622 315.255615234375, 0 318.058288574219, 0 318.060699462891, 1.819626
318.063140869141, 2.785951 318.065551757812, 4.038423 318.067993164063, 14.175025
318.070404052734, 50.492072 318.072845458984, 100.764942 318.075256347656, 152.450883
318.077697753906, 145.876241 318.080108642578, 92.365479 318.082550048828, 42.783147
318.0849609375, 12.372599 318.08740234375, 4.104047 318.089813232422, 2.605927
318.092498779297, 0 319.067657470703, 0 319.070098876953, 0.326807 319.072540283203, 4.748453
319.074981689453, 20.134416 319.077423095703, 62.825102 319.079864501953, 123.934114
319.082275390625, 189.303279 319.084716796875, 193.957663 319.087158203125, 129.395401
319.089599609375, 66.702873 319.092041015625, 19.187503 319.094482421875, 2.965468
319.096923828125, 0 320.071685791016, 0 320.074127197266, 0.581288 320.076568603516, 12.567215
320.079010009766, 19.535924 320.081481933594, 46.387708 320.083923339844, 162.434602
320.086364746094, 508.390093 320.088806152344, 911.435986 320.091278076172, 1259.482574
320.093719482422, 1065.989494 320.096160888672, 646.287823 320.098602294922, 257.769704
320.10107421875, 73.170573 320.103515625, 24.057956 320.10595703125, 17.532235
320.1083984375, 5.727077 320.110870361328, 0 320.116180419922, 0 320.118621826172, 6.031849
320.12109375, 16.435494 320.12353515625, 35.373688 320.1259765625, 46.582863
320.12841796875, 33.015987 320.130889892578, 16.911264 320.133331298828, 6.48858
320.135772705078, 3.3462 320.138214111328, 1.564997 320.142639160156, 0
321.038482666016, 0 321.041137695313, 9.977688 321.043609619141, 8.972964
321.046081542969, 0 321.075592041016, 0 321.077911376953, 41.13622 321.080383300781, 97.142965
321.082824707031, 192.028356 321.085296630859, 263.358736 321.087738037109, 284.024596
321.090209960937, 803.271008 321.092681884766, 2848.980904 321.095123291016, 6113.447571
321.097595214844, 9623.709106 321.100067138672, 10000 321.102508544922, 6613.549805
321.10498046875, 3341.961288 321.107421875, 1005.134106 321.109893798828, 336.371279
321.112365722656, 220.796204 321.114807128906, 124.197519 321.117279052734, 33.448124
321.119750976562, 6.094041 321.122192382813, 0 322.079437255859, 0 322.081909179687, 3.445973
322.084381103516, 6.032205 322.086853027344, 21.38097 322.089324951172, 35.535985
322.091796875, 56.830591 322.094268798828, 185.907841 322.096740722656, 623.719358
322.099212646484, 1225.309944 322.101684570313, 1843.405533 322.104156494141, 1763.672066
322.106628417969, 1121.784592 322.109100341797, 525.020647 322.111572265625, 152.610016
322.114044189453, 52.36479 322.116516113281, 40.233794 322.118988037109, 22.441696
322.121459960937, 5.144763 322.123931884766, 0 334.098449707031, 0 334.101043701172, 2.118193
334.103668212891, 5.50173 334.106262207031, 9.347957 334.10888671875, 9.831115
334.111480712891, 6.144282 334.114105224609, 2.716599 334.115295410156, 0
336.109252929687, 0 336.111877441406, 1.205859 336.114532470703, 5.269283
336.117156982422, 9.851113 336.119781494141, 13.421923 336.122436523438, 12.312682
336.125061035156, 8.402191 336.127685546875, 4.530764 336.130340576172, 1.993871
336.134368896484, 0 337.116973876953, 0 337.11962890625, 2.375363 337.122283935547, 5.60758
337.124938964844, 9.065435 337.127563476562, 9.432056 337.130218505859, 6.211356
337.132873535156, 3.027494 337.135528564453, 1.39585 337.138031005859, 0
344.166442871094, 0 344.169158935547, 2.338317 344.171905517578, 3.258839
344.174621582031, 3.453164 344.177368164062, 2.912368 344.180084228516, 2.011304
344.182830810547, 0 
##END=$$ End of the data block
