##TITLE=$$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/Spectrus 2014 v 14.02
##TIC=9205647.000000
##DATA TYPE=MASS SPECTRUM
##DATA CLASS=PEAK TABLE
##ORIGIN=
##OWNER=
##.IONIZATION MODE=ESI-
##SPECTROMETER/DATA SYSTEM=LTQ Orbitrap XL/LTQ FT Ultra
$$ =====================================================
$$ 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=680
##FIRSTX=219.43397522
##LASTX=823.44750977
##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)
219.433976909798, 0 219.435204992125, 6.263071 219.436433084762, 9.769934
219.437661187708, 10.856263 219.438889300964, 8.310842 219.44011742453, 3.849836
219.441345010032, 0 220.256637833071, 0 220.257872828013, 6.153926 220.259107833342, 9.541458
220.260342849059, 10.712162 220.261577875162, 9.088076 220.262812911653, 5.883385
220.264045128417, 0 229.789330363936, 0 229.79064639595, 6.999309 229.79196243927, 8.639213
229.793278493896, 9.633181 229.794594559828, 10.055599 229.795910637065, 9.006415
229.797226725609, 5.888735 229.798541769572, 0 232.175281771912, 0 232.176618354001, 3.220977
232.177954947631, 8.411363 232.179291552804, 11.089773 232.180628169518, 10.753215
232.181964797774, 8.487821 232.183301437572, 5.769733 232.184637592227, 0
233.304783047503, 0 233.306129394881, 4.496963 233.307475753913, 8.914369
233.308822124599, 11.168684 233.31016850694, 10.699777 233.311514900936, 8.123392
233.312858941318, 0 242.885234790005, 0 242.886664912818, 6.485154 242.888095048261, 8.847796
242.889525196336, 10.313319 242.890955357043, 9.986003 242.89238553038, 7.921118
242.893816188472, 0 261.053445354329, 0 261.055038904709, 5.320295 261.05663246968, 15.512529
261.058226049242, 28.622249 261.059819643396, 36.820781 261.061413252142, 33.469149
261.06300687548, 20.20503 261.06460051341, 5.702775 261.066194316632, 0
262.689698451237, 0 262.691307007354, 7.312886 262.692915578246, 10.02721
262.694524163912, 10.415643 262.696132764354, 8.837637 262.697741379571, 6.234432
262.699350046758, 0 263.034266521297, 0 263.035878243347, 2.568689 263.037489980211, 12.687169
263.039101731888, 19.892305 263.04071349838, 18.984427 263.042325279685, 10.990082
263.043937075805, 2.579051 263.045546505173, 0 278.67850337027, 0 278.680260997876, 6.724048
278.682018642111, 9.645566 278.683776302974, 10.540249 278.685533980465, 9.244899
278.687291674585, 6.927011 278.6890490188, 0 289.046069412285, 0 289.047926029052, 2.481481
289.049782663708, 60.642189 289.051639316252, 179.362249 289.053495986685, 309.513617
289.055352675007, 365.81347 289.057209381218, 305.717564 289.059066105319, 174.043131
289.06092284731, 57.514179 289.06277960719, 5.141982 289.064636482924, 0
290.053118172135, 0 290.054984500148, 4.316246 290.056850846173, 11.028364
290.058717210212, 15.470155 290.060583592265, 13.682097 290.062449992332, 6.710269
290.064316880847, 0 291.029796790996, 0 291.0316725535, 8.945492 291.033548334139, 10.889523
291.035424132913, 11.185384 291.037299949822, 9.512652 291.039175784867, 6.07309
291.041053790799, 0 295.158608100916, 0 295.160523921541, 7.225066 295.162439760819, 10.483222
295.164355618751, 11.160436 295.166271495335, 9.348223 295.168187390574, 6.363399
295.170103613665, 0 295.713057795018, 0 295.714979016424, 7.974696 295.716900256553, 10.236779
295.718821515405, 11.073325 295.720742792981, 10.060465 295.72266408928, 7.172657
295.72458738348, 0 299.080618140607, 0 299.08257227337, 4.768339 299.084526425285, 9.227898
299.086480596352, 15.099113 299.088434786572, 17.055672 299.090388995944, 12.420119
299.092343224469, 6.109256 299.094297482043, 0 299.09820603486, 0 299.100160339999, 4.181434
299.102114664293, 11.292876 299.10406900774, 14.40766 299.106023370343, 11.94728
299.1079777521, 5.805843 299.109939299575, 0 305.217586883439, 0 305.219601470235, 7.888781
305.221616076978, 9.866929 305.223630703666, 11.978647 305.225645350301, 13.163239
305.227660016883, 12.532614 305.229674703412, 10.275609 305.231689409888, 6.915259
305.233706582722, 0 307.059145942072, 0 307.061178789126, 8.209007 307.063211656367, 25.071841
307.065244543796, 38.117364 307.067277451413, 39.643544 307.069310379218, 30.31998
307.071343327211, 17.47155 307.073376295394, 7.364834 307.075421365492, 0
314.411274652401, 0 314.413380945465, 5.440173 314.415487259696, 15.875725
314.417593595092, 23.710917 314.419699951655, 23.978688 314.421806329384, 16.596231
314.423912728279, 5.184029 314.426026873168, 0 318.451749365748, 0 318.453896390634, 8.761272
318.456043437234, 11.395496 318.458190505547, 11.450943 318.460337595574, 9.571529
318.462484707314, 6.657742 318.464638059967, 0 322.767693837027, 0 322.769884657052, 8.415338
322.772075499383, 9.588217 322.77426636402, 10.581023 322.776457250964, 10.648867
322.778648160213, 9.564143 322.78083909177, 7.519016 322.78304299483, 0
333.033610594545, 0 333.035906762763, 1.361011 333.038202954728, 26.746777
333.04049917044, 80.835104 333.0427954099, 140.899289 333.045091673109, 166.171634
333.047387960065, 135.979843 333.049684270771, 72.017366 333.051980605226, 16.586658
333.05427696343, 0 333.311619823007, 0 333.31391886701, 7.049948 333.3162179348, 10.193122
333.318517026377, 11.031675 333.320816141742, 9.749984 333.323115280894, 7.169573
333.325415452225, 0 334.041610895376, 0 334.043917496268, 9.103107 334.046224121051, 14.041942
334.048530769726, 15.485722 334.050837442292, 11.544451 334.05314413875, 4.511518
334.055468795763, 0 346.588533795845, 0 346.590971566669, 8.602449 346.593409363213, 10.674477
346.595847185477, 11.116987 346.598285033461, 9.957028 346.600722907166, 7.201143
346.603167929987, 0 350.760264397691, 0 350.762746314192, 7.447765 350.765228257035, 25.320321
350.767710226222, 42.474309 350.770192221751, 47.133851 350.772674243624, 36.282688
350.775156291841, 19.366899 350.777638366402, 7.374427 350.780120965507, 0
350.951449571785, 0 350.953933517747, 9.242595 350.95641749008, 35.392097
350.958901488785, 54.708558 350.961385513862, 50.259918 350.963869565311, 30.536395
350.966353643132, 9.993041 350.968837747327, 0.208084 350.971322034968, 0
351.013556290122, 0 351.016040895476, 5.054564 351.01852552721, 18.244453
351.021010185325, 16.741151 351.023494885741, 29.469094 351.025979596619, 44.783998
351.028464333879, 14.639172 351.030949117778, 36.273235 351.033433907803, 47.281134
351.035918724211, 33.491772 351.038403567003, 30.405682 351.040888464642, 54.125404
351.043373360202, 178.732944 351.045858282147, 148.731399 351.048343260366, 1911.054611
351.050828235081, 5301.897812 351.053313236182, 8780.862427 351.055798263669, 10000
351.058283317542, 8045.041656 351.060768397802, 4400.351715 351.06325350445, 1423.359966
351.065738637485, 179.306865 351.068223796908, 65.011179 351.070709021573, 98.876208
351.073194233773, 31.766078 351.07567948642, 77.270126 351.078164751399, 29.614019
351.080650042767, 4.792649 351.083135393908, 6.009725 351.085620738058, 19.060105
351.088106108598, 41.721734 351.09059150553, 26.757395 351.093076928854, 6.15989
351.095562542191, 0 351.14030515055, 0 351.142791101786, 4.920539 351.145277079423, 19.800207
351.147763083459, 42.200077 351.150249113895, 53.685498 351.152735170732, 47.510326
351.155221253971, 31.193969 351.157707363611, 15.690427 351.160193499652, 3.28329
351.16268016568, 0 351.331801171879, 0 351.334289156978, 3.116413 351.336777168505, 14.988884
351.33926520646, 27.944073 351.341753270845, 34.431031 351.344241361659, 30.398062
351.346729478903, 18.142439 351.349217622578, 5.951427 351.351707685247, 0
352.044445337256, 0 352.046940896153, 7.773507 352.049436481584, 25.390401
352.051932093552, 190.541995 352.054427732057, 479.550314 352.056923397098, 746.075296
352.059419088677, 804.779816 352.061914806793, 612.302876 352.064410551447, 313.264823
352.066906322639, 92.571312 352.069402120371, 12.269545 352.071897944641, 6.358187
352.074450356359, 0 373.348735891869, 0 373.351461375333, 7.535979 373.354186888641, 9.635623
373.356912431794, 10.370367 373.359638004793, 9.40406 373.362363607637, 6.937166
373.365105936002, 0 383.516127780857, 0 383.51896535336, 8.277232 383.521802957355, 9.442019
383.524640592843, 11.710385 383.527478259824, 13.594814 383.530315958298, 12.288656
383.533153688267, 7.334862 383.536020449922, 0 403.849849033149, 0 403.852915239725, 6.653717
403.855981481222, 9.312855 403.85904775764, 10.996461 403.862114068978, 10.678377
403.865180415239, 8.863965 403.868376532741, 0 438.136460618798, 0 438.139925477403, 8.871685
438.143390377108, 15.973975 438.146855317916, 16.591731 438.150320299826, 10.279917
438.153785322839, 2.511565 438.157335202663, 0 469.314681078282, 0 469.318522284418, 1.299847
469.322363537713, 29.314578 469.326204838167, 67.317444 469.330046185782, 89.286423
469.333887580558, 78.840441 469.337729022497, 44.607326 469.341570511598, 11.50116
469.345412047863, 2.305409 469.349262872667, 0 472.364003945488, 0 472.367882649097, 5.577612
472.371761400481, 12.558316 472.375640199639, 16.356604 472.379519046572, 14.776827
472.383397941281, 8.82288 472.387375434642, 0 537.336681722421, 0 537.341387606605, 9.472416
537.346093552609, 31.763381 537.350799560434, 58.879596 537.355505630082, 74.654281
537.360211761552, 67.183083 537.364917954848, 41.328582 537.369624209968, 15.320663
537.374330526915, 5.657737 537.37903690569, 0 538.340432548527, 0 538.345151624871, 5.261054
538.349870763265, 12.430602 538.354589963713, 21.283014 538.359309226213, 26.264066
538.364028550768, 23.964445 538.368747937379, 16.572824 538.373467386046, 9.132059
538.378186896771, 0 570.263458542369, 0 570.268603537069, 7.406118 570.273748601398, 10.957872
570.278893735356, 11.378299 570.284038938946, 10.039642 570.289184212168, 8.692965
570.294329555024, 0 583.341439367545, 0 583.346762360662, 1.141307 583.352085426639, 14.539769
583.357408565475, 28.465301 583.362731777173, 33.982494 583.368055061734, 28.233245
583.373378419159, 16.699851 583.37870184945, 7.163009 583.384025352607, 0
584.348780951886, 0 584.354117738991, 4.872223 584.359454599207, 13.024442
584.364791532535, 17.283078 584.370128538976, 14.693736 584.375465618532, 7.861915
584.380802771204, 0 600.271632499331, 0 600.277188898647, 7.398047 600.282745375111, 10.57239
600.288301928727, 12.061859 600.293858559495, 11.621907 600.299415267416, 9.867801
600.304972052493, 7.651427 600.310528914726, 0 627.317452762786, 0 627.323388885436, 1.50605
627.329325092344, 9.636933 627.335261383512, 88.828659 627.341197758941, 227.382374
627.347134218633, 355.711031 627.35307076259, 384.808898 627.359007390813, 293.216848
627.364944103304, 149.391675 627.370880900064, 41.665953 627.376817781095, 1.253367
627.382754746398, 0 628.327805266013, 0 628.33375573549, 3.231938 628.339706289497, 38.850653
628.345656928035, 96.540451 628.351607651106, 143.252885 628.357558458712, 145.00159
628.363509350854, 100.351894 628.369460327534, 41.866723 628.375411388753, 3.583722
628.381362534513, 0 635.668885063817, 0 635.674940121278, 7.213677 635.680995265256, 10.87376
635.687050495752, 13.350204 635.693105812768, 13.098627 635.699161216305, 10.111305
635.705216706366, 6.930213 635.711272282952, 0 645.313921365077, 0 645.320114754973, 3.025814
645.326308234031, 13.674597 645.332501802253, 27.413782 645.33869545964, 21.785355
645.344889206195, 254.176784 645.351083041918, 669.038868 645.357276966811, 1059.418583
645.363470980877, 1155.531979 645.369665084117, 885.657692 645.375859276532, 452.45142
645.382053558125, 126.147187 645.388247928897, 4.734322 645.394442388849, 0
646.337038318447, 0 646.34324644325, 24.723436 646.349454657499, 115.703511
646.355662961194, 255.127835 646.361871354338, 367.247081 646.368079836931, 372.418094
646.374288408976, 266.105866 646.380497070475, 124.451733 646.386705821429, 28.654137
646.39291466184, 0 687.345013027841, 0 687.351821257329, 6.518203 687.358629587972, 39.5769
687.365438019772, 80.909479 687.372246552731, 102.876472 687.379055186851, 89.961976
687.385863922134, 53.782237 687.392672758582, 19.801176 687.399481696196, 2.636571
687.40629073498, 0 688.346909297269, 0 688.353732418073, 8.460709 688.360555640328, 15.805578
688.367378964034, 24.130523 688.374202389195, 26.677266 688.381025915812, 19.532876
688.387849543887, 6.410544 688.394673273422, 0 697.372938362732, 0 697.379896126435, 10.508643
697.386853994266, 21.373586 697.393811966227, 25.486499 697.400770042321, 20.526843
697.407728222549, 10.662777 697.414686506913, 2.407589 697.421644895416, 0
698.368956777607, 0 698.375929452754, 2.603701 698.382902232327, 10.109358
698.389875116329, 16.262953 698.396848104759, 17.434292 698.403821197623, 12.714988
698.41079439492, 4.912496 698.417767696653, 0 703.550380022406, 0 703.557430440348, 6.385778
703.56448096427, 12.054102 703.571531594176, 13.909009 703.578582330067, 10.308697
703.585633171946, 3.171397 703.592684119814, 0 708.013230337072, 0 708.020347946183, 7.00848
708.027465662624, 11.04176 708.034583486397, 12.18968 708.041701417504, 10.718551
708.048819455948, 7.734957 708.05593760173, 0 709.41747415446, 0 709.424612949293, 6.426037
709.431751851882, 9.372733 709.438890862229, 11.437598 709.446029980337, 11.410145
709.453169206207, 8.916697 709.460308539842, 0 715.336581129985, 0 715.343809456283, 3.951983
715.351037892142, 9.901679 715.358266437566, 18.580183 715.365495092556, 24.332505
715.372723857114, 22.167054 715.379952731242, 12.283563 715.387181714944, 0
716.349613839356, 0 716.356857525868, 7.129057 716.364101322251, 16.690749
716.37134522851, 20.948009 716.378589244645, 17.084798 716.385833370659, 9.077641
716.393077606554, 0 741.353266493066, 0 741.360892724618, 4.726168 741.368519073847, 14.017607
741.376145540754, 21.564792 741.383772125343, 22.725999 741.391398827615, 15.458708
741.399025647572, 3.572776 741.406652585219, 0 755.312601037375, 0 755.320443678065, 5.827532
755.328286440904, 10.351477 755.336129325895, 12.218536 755.343972333042, 11.308119
755.351815462345, 8.150806 755.359658713808, 0 759.359879937518, 0 759.367785699, 88.799596
759.375691583943, 324.073434 759.383597592351, 618.721485 759.391503724227, 787.535334
759.399409979572, 704.491138 759.40731635839, 432.724714 759.415222860682, 160.004735
759.423129486452, 19.091094 759.431036235703, 4.369061 759.438943108436, 0
760.356978985835, 0 760.364900323811, 0.489896 760.372821785573, 49.117112
760.380743371124, 154.867601 760.388665080466, 270.148873 760.396586913603, 318.232846
760.404508870537, 263.259411 760.412430951271, 147.002447 760.420353155806, 45.837393
760.428275484146, 3.119937 760.436197936294, 0 761.340169691651, 0 761.348106398851, 0.997337
761.356043230158, 17.797334 761.363980185574, 37.803853 761.371917265102, 48.362744
761.379854468745, 42.09412 761.387791796505, 24.617997 761.395729248385, 9.701245
761.403666824387, 4.909585 761.411604524515, 0 762.357077838194, 0 762.365030452132, 9.235677
762.372983190509, 13.298088 762.380936053328, 14.546202 762.38888904059, 12.49324
762.396842152298, 8.728304 762.404795388456, 0 765.588095417245, 0 765.596098641985, 8.539551
765.604101992221, 10.994645 765.612105467956, 11.852011 765.620109069191, 10.595976
765.62811279593, 8.051132 765.636116648176, 0 775.046546307449, 0 775.054698303533, 5.368993
775.062850428232, 9.666166 775.07100268155, 12.726608 775.079155063489, 12.985229
775.087307574051, 10.261889 775.095460213241, 5.321832 775.103612981059, 0
776.360676096578, 0 776.368848834693, 5.884064 776.377021701861, 13.118558
776.385194698083, 18.725306 776.393367823364, 18.290254 776.401541077705, 11.312907
776.409714461109, 3.000776 776.417887973579, 0 777.366891986839, 0 777.375080618791, 12.742704
777.38326938013, 69.956851 777.39145827086, 154.044616 777.399647290981, 217.325997
777.407836440498, 214.751959 777.416025719412, 148.657501 777.424215127728, 66.469955
777.432404665446, 13.600035 777.440594332571, 0.768665 777.448784129105, 0
778.366860895953, 0 778.375065333261, 0.237711 778.38326990029, 13.08071
778.391474597041, 35.824913 778.399679423518, 57.349169 778.407884379723, 63.261151
778.416089465659, 48.636782 778.424294681329, 23.717847 778.432500026736, 4.402829
778.440705501881, 0 783.114185410126, 0 783.122465021368, 5.611429 783.130744763918, 9.520331
783.139024637778, 12.147414 783.147304642951, 11.400912 783.15558477944, 6.461585
783.163865047246, 0 803.335341520098, 0 803.343943881448, 6.399343 803.352546380975, 67.96971
803.36114901868, 337.521124 803.369751794567, 745.561886 803.378354708639, 1061.405373
803.386957760899, 1057.180786 803.395560951349, 737.213326 803.404164279994, 334.477997
803.412767746835, 76.261145 803.421371351875, 0 804.342756230663, 0 804.351374778705, 4.664748
804.35999346527, 43.866485 804.36861229036, 155.760968 804.37723125398, 283.280087
804.385850356131, 343.139338 804.394469596816, 291.402245 804.403088976039, 168.101716
804.411708493803, 55.921775 804.420328150111, 2.493472 804.428947944964, 0
821.282468790798, 0 821.291361032411, 0.06027 821.300253418443, 9.758737
821.309145948898, 16.574959 821.318038623777, 11.82882 821.326931443084, 4.605503
821.335824406824, 0 821.344717514997, 10.597759 821.353610767608, 15.973073
821.36250416466, 136.383021 821.371397706156, 579.461622 821.380291392099, 1226.257706
821.389185222493, 1701.74427 821.398079197339, 1659.154701 821.406973316642, 1132.42569
821.415867580405, 501.320696 821.42476198863, 110.625041 821.433656541321, 0.684224
821.442551238481, 0 822.35056981436, 0 822.359479408595, 5.426177 822.368389147625, 683.128166
822.377299031452, 2268.588638 822.386209060081, 4197.881317 822.395119233515, 5242.36145
822.404029551755, 4623.407364 822.412940014806, 2819.207764 822.421850622671, 1068.314838
822.430761375352, 176.267743 822.439672272853, 11.719762 822.448583315177, 44.274512
822.457494502328, 20.661324 822.466405834307, 29.872313 822.47531731112, 15.22254
822.484228932767, 3.791611 822.493140699254, 0 823.349345128774, 0 823.358270959548, 2.939215
823.36719693547, 12.735273 823.376123056541, 45.090902 823.385049322765, 96.23307
823.393975734145, 140.307474 823.402902290685, 145.1442 823.411828992387, 105.351222
823.420755839254, 50.232053 823.429682831291, 13.044347 823.438609968499, 1.322399
823.447537250882, 0 
##END=$$ End of the data block
