##TITLE=$$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/Spectrus 2014 v 14.02
##TIC=1546448.750000
##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=613
##FIRSTX=108.53327942
##LASTX=444.31250000
##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)
108.533281890009, 0 108.533765458461, 0.584456 108.534249030144, 0.990857
108.53473260506, 1.199783 108.535216183207, 1.105645 108.535699764587, 0.787834
108.536184232848, 0 108.902215052745, 0 108.902701088958, 0.654153 108.903187128425, 0.950824
108.903673171146, 1.130846 108.904159217121, 1.074028 108.90464526635, 0.782375
108.905139289208, 0 111.974281684251, 0 111.974788431039, 0.58001 111.975295181266, 0.937254
111.975801934933, 1.051007 111.97630869204, 0.86245 111.976815452587, 0.508873
111.977331018854, 0 115.398961550515, 0 115.399491722099, 0.693511 115.400021897336, 1.029625
115.400552076228, 1.125217 115.401082258773, 0.928179 115.401612444972, 0.5742
115.402162153512, 0 122.960070185568, 0 122.960653308058, 0.498369 122.961236434695, 0.871246
122.96181956548, 1.112735 122.962402700414, 1.029153 122.962985839496, 0.672041
122.963589650607, 0 131.016393580867, 0 131.017034941267, 0.607249 131.017676306378, 0.937585
131.018317676197, 1.074885 131.018959050726, 0.94122 131.019600429965, 0.627025
131.020264820666, 0 139.945023697468, 0 139.945731724627, 0.587872 139.946439757158, 0.99543
139.947147795063, 1.250948 139.947855838342, 1.171672 139.948563886993, 0.799251
139.949282743051, 0 146.985738565006, 0 146.986500690681, 0.799128 146.987262822283, 1.151088
146.988024959812, 1.277168 146.988787103269, 1.093344 146.989549252654, 0.716089
146.990313703153, 0 147.889189236729, 0 147.889958399827, 0.581128 147.890727568927, 1.045852
147.891496744026, 1.327847 147.892265925127, 1.194147 147.893035112228, 0.736095
147.893816482024, 0 155.790905646572, 0 155.791737270586, 0.670647 155.792568901259, 0.992018
155.793400538591, 1.210401 155.794232182582, 1.180153 155.795063833233, 0.911269
155.795895490542, 0.520094 155.796742054246, 0 168.660432678542, 0 168.661369450342, 0.844021
168.662306229946, 1.139932 168.663243017354, 1.171074 168.664179812568, 0.929728
168.665116615586, 0.567735 168.666073863847, 0 181.083243970875, 0 181.084286123865, 0.936334
181.085328285852, 1.396056 181.086370456836, 1.539169 181.087412636817, 1.262454
181.088454825794, 0.751167 181.089498212893, 0 181.591840316904, 0 181.592886863518, 0.634413
181.59393341918, 0.992415 181.59497998389, 1.190742 181.596026557647, 1.071757
181.597073140451, 0.704 181.598196726137, 0 208.949492621294, 0 208.950784364345, 0.786876
208.952076119374, 1.674329 208.953367886382, 2.381099 208.954659665369, 1.830772
208.955951456335, 0.909992 208.957248051226, 0 210.946515523604, 0 210.947825829497, 0.729742
210.949136147598, 1.690846 210.950446477909, 2.581035 210.951756820428, 2.26453
210.953067175156, 1.33303 210.954377542094, 0.672679 210.955621276088, 0
218.457998034137, 0 218.459378947288, 0.56046 218.460759873532, 0.982856
218.462140812871, 1.181611 218.463521765303, 1.012432 218.464902730829, 0.605331
218.466292651223, 0 222.902158051506, 0 222.903581316828, 0.492222 222.905004595782, 0.998705
222.906427888367, 1.395132 222.907851194585, 1.418875 222.909274514435, 1.046659
222.910697847917, 0.518739 222.912055226457, 0 235.501397585272, 0 235.50294321332, 0.63233
235.504488856584, 1.034168 235.506034515064, 1.224731 235.507580188762, 1.092324
235.509125877676, 0.745763 235.510601003535, 0 252.314320466554, 0 252.316034534049, 0.608447
252.317748619011, 0.984719 252.31946272144, 1.1644 252.321176841336, 1.026197
252.322890978699, 0.661449 252.324421798024, 0 279.745915211897, 0 279.747916277363, 0.634135
279.7499173643, 1.104416 279.751918472708, 1.37713 279.753919602588, 1.282921
279.755920753939, 0.899753 279.757925315206, 0 287.120400662373, 0 287.122481373392, 0.382891
287.124562107029, 1.195613 287.126642863283, 2.070871 287.128723642157, 2.118214
287.130804443649, 1.153992 287.132885267761, 0.4941 287.134966661236, 0
288.312178069574, 0 288.314271748946, 0.795157 288.316365451125, 1.164726
288.31845917611, 1.23589 288.320552923902, 0.962528 288.322646694501, 0.524548
288.32463017824, 0 313.135731722852, 0 313.138101540693, 0.399897 313.140471385437, 1.236387
313.142841257084, 2.209446 313.145211155634, 2.506717 313.147581081087, 1.734827
313.149951033445, 0.959087 313.152321012707, 0.414984 313.154691158868, 0
315.114367121946, 0 315.116759436797, 0.158768 315.119151778892, 1.621705
315.121544148231, 3.170317 315.123936544813, 3.867237 315.12632896864, 2.974086
315.128721419713, 1.868306 315.131113898031, 0.513577 315.133365559088, 0
320.908126907254, 0 320.910585504591, 0.437864 320.913044130182, 1.83526
320.915502784029, 3.985818 320.91796146613, 6.339357 320.920420176487, 6.553836
320.922878915101, 4.271704 320.925337681971, 2.077448 320.927796477098, 0.486719
320.930576925618, 0 322.906726556128, 0 322.909208153537, 0.818644 322.911689779553, 2.728956
322.914171434178, 4.923531 322.91665311741, 6.592415 322.919134829251, 5.16395
322.921616569702, 2.91655 322.924098338762, 0.860976 322.926274219078, 0
323.122426680303, 0 323.124910768203, 0.810177 323.127394884748, 1.652951
323.12987902994, 1.852589 323.132363203778, 1.239108 323.134847406263, 0.60512
323.137330675484, 0 326.144217249399, 0 326.146736264897, 0.78855 326.149255309579, 1.657217
326.151774383445, 2.097031 326.154293486496, 1.349199 326.156812618732, 0.538669
326.159331470635, 0 327.116199448937, 0 327.118729733676, 0.699193 327.121260047772, 1.096581
327.123790391228, 1.272012 327.126320764042, 1.129459 327.128851166216, 0.820503
327.132699835123, 0 327.147883040913, 0 327.15041367798, 0.855285 327.152944344411, 1.954667
327.155475040205, 4.95638 327.158005765364, 8.43782 327.160536519889, 10.667124
327.163067303778, 7.930758 327.165598117034, 4.327529 327.168128959656, 0.873374
327.169341263542, 0 328.153540257759, 0 328.156082587993, 0.663249 328.158624947772, 1.89683
328.161167337097, 3.249351 328.163709755967, 3.607806 328.166252204383, 2.433892
328.168794682346, 1.202543 328.171337189856, 0.286383 328.173813077919, 0
329.126797982517, 0 329.129351632219, 0.905534 329.131905311641, 3.60019
329.134459020784, 7.771342 329.137012759648, 12.309013 329.139566528233, 12.808383
329.142120326541, 8.453913 329.144674154571, 4.229263 329.147228012324, 1.185323
329.1497818998, 0.239046 329.152401834696, 0 330.135307625776, 0 330.137873021038, 0.135264
330.140438446203, 1.048969 330.143003901271, 2.370469 330.145569386243, 3.721908
330.148134901119, 3.509973 330.150700445899, 2.11053 330.153266020584, 0.866497
330.155830994997, 0 332.119549821168, 0 332.122138379725, 0.944706 332.124726968545, 1.824194
332.127315587628, 1.980976 332.129904236976, 1.181752 332.132492916588, 0.563141
332.135080029625, 0 337.132656253624, 0 337.135303641532, 0.052394 337.137951060623, 1.019361
337.140598510899, 2.237953 337.143245992359, 3.186073 337.145893505004, 2.578301
337.148541048835, 1.47666 337.151188623852, 0.586281 337.153701405601, 0
342.140875117061, 0 342.14358171694, 0.656486 342.146288348936, 1.601325
342.148995013049, 1.973106 342.15170170928, 1.217945 342.154408437631, 0.480575
342.157695480574, 0 343.139657148758, 0 343.142375602107, 0.746316 343.145094087761, 1.293211
343.14781260572, 3.647379 343.150531155985, 7.764233 343.153249738556, 12.161657
343.155968353434, 12.558486 343.158687000619, 8.113685 343.161405680112, 3.817175
343.164124391913, 0.792636 343.166261531216, 0 344.007903437896, 0 344.010632222469, 0.555605
344.013361039511, 0.968533 344.016089889021, 1.228545 344.018818771001, 1.188189
344.021547685451, 0.89094 344.02427653272, 0 344.147112759558, 0 344.149843200683, 0.952599
344.152573674302, 2.192142 344.155304180417, 3.65045 344.158034719027, 4.554737
344.160765290134, 3.43219 344.163495893738, 1.816544 344.166226529839, 0.331154
344.167497885173, 0 346.128276081428, 0 346.131030151522, 0.358962 346.133784254487, 3.448366
346.136538390323, 7.495052 346.13929255903, 11.648673 346.142046760609, 11.047639
346.14480099506, 7.053588 346.147555262384, 3.490124 346.150309562581, 1.473217
346.153063895653, 0.779307 346.157275458695, 0 347.137156648519, 0 347.139922751102, 0.7501
347.142688886746, 1.894412 347.145455055453, 3.200816 347.148221257223, 3.990405
347.150987492056, 3.184955 347.153753759954, 1.892323 347.156520060916, 0.716192
347.159713686395, 0 348.141077511869, 0 348.143855617374, 0.398618 348.146633756131, 1.09493
348.149411928143, 3.598905 348.152190133409, 9.37908 348.15496837193, 15.74358
348.157746643706, 19.271557 348.160524948738, 14.193594 348.163303287027, 7.904671
348.166081658573, 2.202005 348.168860063377, 0.193965 348.171867336897, 0
349.149157514813, 0 349.151947692785, 0.737676 349.154737904204, 2.107253
349.157528149069, 3.9194 349.160318427381, 5.689326 349.163108739141, 5.318092
349.165899084349, 3.306863 349.168689463006, 1.461325 349.171479875113, 0.211877
349.17360878743, 0 354.779281432312, 0 354.782139378355, 0.837755 354.784997358932, 1.216576
354.787855374043, 1.367793 354.790713423688, 1.183919 354.793571507869, 0.771639
354.796429366951, 0 355.14537914563, 0 355.148241516505, 0.685389 355.151103921984, 1.089903
355.153966362069, 1.323637 355.15682883676, 1.235217 355.159691346057, 0.874987
355.162780566622, 0 357.146216821281, 0 357.14910341274, 0.362186 357.151990039194, 2.049171
357.154876700645, 3.136881 357.157763397093, 4.986844 357.160650128538, 15.082933
357.163536894982, 48.791495 357.166423696425, 92.089272 357.169310532866, 133.576095
357.172197404308, 120.153236 357.17508431075, 73.981887 357.177971252193, 31.409052
357.180858228638, 8.290897 357.183745240085, 2.781483 357.186632286534, 2.762149
357.189519367987, 1.798796 357.192406484444, 1.045035 357.195293635905, 0.424472
357.197946166342, 0 358.15553172665, 0 358.158430566117, 0.19808 358.161329440777, 1.180213
358.164228350632, 5.82361 358.167127295682, 18.900451 358.170026275928, 36.988136
358.17292529137, 56.036913 358.175824342009, 56.767702 358.178723427846, 37.865525
358.18162254888, 19.716942 358.184521705113, 5.872117 358.187420896546, 0.572761
358.192640680283, 0 359.136757337632, 0 359.139668069818, 0.586542 359.142578837391, 1.693672
359.145489640351, 3.770832 359.148400478699, 6.114727 359.151311352435, 7.309802
359.15422226156, 5.228788 359.157133206075, 2.744593 359.16004418598, 0.400756
359.160316104813, 0 359.166138241579, 0 359.16904936305, 0.078565 359.171960519914, 1.541964
359.174871712172, 3.921883 359.177782939824, 6.55307 359.180694202871, 8.151212
359.183605501313, 6.261399 359.186516835151, 3.644132 359.189428204385, 1.343757
359.192339609016, 0.284829 359.195799598091, 0 361.142709327127, 0 361.145644505763, 0.042632
361.148579720182, 1.320184 361.151514970385, 2.258123 361.154450256373, 6.031866
361.157385578147, 19.253886 361.160320935706, 41.360152 361.163256329051, 65.187049
361.166191758184, 68.779814 361.169127223104, 45.78447 361.172062723812, 23.068877
361.174998260309, 6.227673 361.177933832596, 1.518352 361.180869440672, 1.196371
361.183805084539, 1.158509 361.186740764197, 0.621382 361.189637774755, 0
362.154487075918, 0 362.157434598479, 0.781894 362.160382157023, 2.565987
362.163329751552, 5.964177 362.166277382067, 9.698375 362.169225048568, 10.817244
362.172172751055, 7.359277 362.17512048953, 3.754047 362.178068263992, 0.964331
362.180680039528, 0 368.137020373609, 0 368.140041237656, 0.844559 368.143062138885, 1.257836
368.146083077299, 1.396223 368.149104052896, 1.157068 368.152125065679, 0.696171
368.15405185388, 0 369.156066316639, 0 369.159099746008, 0.104582 369.162133212766, 1.246029
369.165166716913, 3.798869 369.168200258452, 6.579032 369.171233837382, 7.474693
369.174267453704, 5.038923 369.177301107418, 2.532262 369.180334798526, 0.666133
369.184460559702, 0 370.163269180447, 0 370.166315019351, 0.35331 370.169360895849, 1.04972
370.172406809941, 2.013916 370.175452761628, 3.027982 370.17849875091, 2.937216
370.181544777788, 1.758765 370.184590842263, 0.652227 370.187934634923, 0
373.148123145728, 0 373.151205895834, 0.156856 373.154288684142, 1.324295
373.157371510653, 4.748544 373.160454375368, 9.349281 373.163537278286, 14.142887
373.16662021941, 13.685597 373.169703198738, 8.715211 373.172786216273, 4.07673
373.175869272014, 0.979138 373.178649290583, 0 375.072693935352, 0 375.07580056964, 0.764256
375.078907242526, 1.19623 375.082013954009, 1.471456 375.085120704091, 1.423078
375.088227492772, 1.070296 375.091334320053, 0.600261 375.094432332578, 0
383.137867589817, 0 383.141074963767, 0.545821 383.144282377992, 1.093905
383.147489832493, 1.71173 383.15069732727, 1.935358 383.153904862325, 1.218052
383.157112437657, 0.677211 383.159535363183, 0 384.175162869328, 0 384.178383287276, 0.574588
384.181603745718, 1.392794 384.184824244654, 6.463559 384.188044784085, 15.913324
384.191265364012, 26.074493 384.194485984435, 28.529772 384.197706645355, 19.249867
384.200927346773, 9.89607 384.204148088689, 3.120789 384.207368871104, 1.184292
384.210589694019, 0.668226 384.214589721429, 0 388.171144752542, 0 388.174415536558, 0.434177
388.177686361913, 1.196382 388.180957228609, 2.230045 388.184228136647, 3.16488
388.187499086028, 2.811554 388.190770076751, 1.653551 388.194041108818, 0.6204
388.197805477138, 0 389.180997372427, 0 389.184280922241, 0.640353 389.18756451361, 1.84261
389.190848146536, 4.549912 389.194131821018, 7.582825 389.197415537058, 8.884961
389.200699294656, 6.221034 389.203983093813, 3.212358 389.20726693453, 0.778167
389.210055310677, 0 390.187210617881, 0 390.19050691647, 0.525686 390.19380325683, 1.14891
390.197099638962, 2.003068 390.200396062865, 2.30629 390.203692528542, 1.570039
390.206989035992, 0.755763 390.21028292015, 0 392.614647310602, 0 392.617974417482, 0.417957
392.621301566654, 1.055237 392.624628758119, 2.006803 392.627955991877, 2.608404
392.63128326793, 2.028928 392.634610586277, 1.084378 392.63793794692, 0.178648
392.641283870461, 0 400.164526580585, 0 400.167950116292, 1.030443 400.171373695934, 1.691856
400.174797319511, 5.439082 400.178220987023, 18.71803 400.181644698472, 53.491569
400.185068453859, 90.392977 400.188492253183, 115.219247 400.191916096447, 88.689238
400.195339983649, 51.922554 400.198763914793, 17.396033 400.202187889877, 4.608288
400.205611908903, 1.137712 400.209035971871, 0.76119 400.213282363217, 0
401.142837436406, 0 401.14627352387, 0.338657 401.149709655482, 1.621643
401.153145831245, 6.192652 401.156582051158, 12.222247 401.160018315222, 16.326678
401.163454623439, 14.401434 401.166890975809, 8.851937 401.170327372332, 2.643417
401.17376381301, 0 401.176662951232, 0 401.180099480221, 1.192743 401.183536053367, 6.766233
401.18697267067, 20.564684 401.190409332132, 36.560252 401.193846037753, 51.059401
401.197282787533, 45.52348 401.200719581474, 28.402755 401.204156419577, 12.459967
401.207593301841, 3.168169 401.211030228268, 0.109842 401.21414468872, 0
415.182647418225, 0 415.186265477461, 8.085388 415.189883583991, 127.941751
415.193501737816, 180.404067 415.197119938937, 471.560144 415.200738187353, 1551.2146
415.204356483067, 4555.616379 415.207974826079, 7745.860291 415.21159321639, 10000
415.215211654, 7743.909454 415.218830138911, 4538.864899 415.222448671123, 1503.837776
415.226067250637, 404.077721 415.229685877454, 131.532168 415.233304551575, 114.310765
415.236923273, 37.445202 415.240542041731, 34.296721 415.244160857768, 0
417.175986547747, 0 417.179630695795, 0.897725 417.183274891593, 1.291861
417.18691913514, 2.028465 417.190563426439, 1.475876 417.194207765488, 1.093745
417.197852152291, 0.611344 417.201472141346, 0 444.288481632477, 0 444.292486744793, 0.881474
444.296491911266, 1.27307 444.300497131897, 1.381619 444.304502406687, 1.130949
444.308507735638, 0.707373 444.31251311875, 0 
##END=$$ End of the data block
