##TITLE=$$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/Spectrus 2014 v 14.02
##TIC=1995082.625000
##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=484
##FIRSTX=82.34789276
##LASTX=329.12960815
##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)
82.34789276123, 0 82.348213195801, 2.378855 82.348526000977, 3.708737 82.348846435547, 4.105582
82.349166870117, 3.317357 82.349487304688, 1.903788 82.349822998047, 0
88.081512451172, 0 88.081871032715, 1.763006 88.082221984863, 3.267486
88.082572937012, 4.655757 88.082931518555, 5.065695 88.083282470703, 4.245679
88.083633422852, 2.83275 88.083992004395, 0 89.063301086426, 0 89.063659667969, 2.203949
89.064018249512, 3.863917 89.064376831055, 4.636557 89.064735412598, 4.108696
89.065093994141, 2.742961 89.065467834473, 0 92.099365234375, 0 92.099746704102, 3.033316
92.100120544434, 4.427896 92.10050201416, 4.586425 92.100875854492, 3.477502
92.101257324219, 1.928274 92.10164642334, 0 96.244903564453, 0 96.245307922363, 2.205242
96.245712280273, 3.355372 96.246116638184, 3.814613 96.246513366699, 3.31637
96.246917724609, 2.1714 96.24732208252, 0 96.320861816406, 0 96.321266174316, 2.359617
96.321670532227, 3.81674 96.322074890137, 4.742979 96.322479248047, 4.459034
96.322883605957, 3.107653 96.323295593262, 0 98.970245361328, 0 98.970664978027, 2.589183
98.971084594727, 3.634096 98.97151184082, 4.160778 98.97193145752, 3.797009
98.972351074219, 2.646565 98.972778320312, 0 101.378997802734, 0 101.379432678223, 2.96521
101.379867553711, 4.140389 101.380310058594, 4.667832 101.380744934082, 4.28249
101.38117980957, 3.185933 101.381614685059, 1.947569 101.382064819336, 0
104.431373596191, 0 104.431831359863, 2.19417 104.432289123535, 3.641109
104.432746887207, 4.068623 104.433204650879, 3.218965 104.433654785156, 1.795411
104.434158325195, 0 121.726867675781, 0 121.727439880371, 2.90519 121.728019714355, 4.137645
121.728591918945, 4.560241 121.729164123535, 3.774786 121.72974395752, 2.22018
121.730331420898, 0 129.074493408203, 0 129.075119018555, 2.228094 129.075744628906, 3.504282
129.076370239258, 4.007794 129.076995849609, 3.439099 129.077621459961, 2.189947
129.078247070312, 0 129.724792480469, 0 129.72541809082, 2.470533 129.726043701172, 3.718124
129.726684570312, 4.285985 129.727310180664, 3.808097 129.727951049805, 2.58709
129.728576660156, 0 132.216293334961, 0 132.216949462891, 2.914282 132.21760559082, 3.757984
132.218246459961, 3.952028 132.218902587891, 3.446498 132.21955871582, 2.508267
132.220199584961, 0 132.532211303711, 0 132.532867431641, 2.994921 132.533508300781, 4.055797
132.534164428711, 4.25963 132.534820556641, 3.488448 132.53547668457, 2.256745
132.5361328125, 0 133.480819702148, 0 133.481475830078, 2.39921 133.482131958008, 3.977854
133.482803344727, 4.813734 133.483459472656, 4.341879 133.484115600586, 2.8988
133.484771728516, 0 135.112152099609, 0 135.112823486328, 2.696729 135.113494873047, 3.485121
135.114166259766, 3.878281 135.114837646484, 3.572968 135.115509033203, 2.508346
135.116195678711, 0 140.942352294922, 0 140.943069458008, 2.953616 140.943786621094, 4.338218
140.94450378418, 4.894833 140.945220947266, 4.281382 140.945938110352, 2.885662
140.946655273438, 0 147.633483886719, 0 147.634246826172, 2.7923 147.635009765625, 4.485577
147.635787963867, 5.06625 147.63655090332, 4.179471 147.637313842773, 2.537459
147.638092041016, 0 148.010116577148, 0 148.010879516602, 2.136922 148.011657714844, 3.709187
148.012420654297, 4.856296 148.013198852539, 5.025064 148.013961791992, 4.119541
148.014739990234, 2.600455 148.015518188477, 0 157.969146728516, 0 157.969985961914, 1.674869
157.970840454102, 3.453176 157.9716796875, 4.536969 157.972534179688, 4.107599
157.973388671875, 2.531851 157.974243164062, 0 165.53645324707, 0 165.537368774414, 2.412982
165.538284301758, 3.722304 165.539199829102, 4.316206 165.540100097656, 3.742228
165.541015625, 2.344566 165.541931152344, 0 170.121963500977, 0 170.122909545898, 2.670083
170.12385559082, 3.72092 170.124801635742, 4.066671 170.125762939453, 3.464632
170.126708984375, 2.262938 170.127670288086, 0 183.147613525391, 0 183.148681640625, 3.285216
183.14973449707, 4.60458 183.150802612305, 4.709696 183.15185546875, 3.59398
183.152923583984, 2.043007 183.15397644043, 0 184.759872436523, 0 184.760955810547, 2.972396
184.762023925781, 4.015519 184.763092041016, 4.405313 184.764175415039, 3.892926
184.765243530273, 2.676203 184.766326904297, 0 190.096969604492, 0 190.098098754883, 1.907592
190.099212646484, 3.669313 190.100326538086, 4.792947 190.101455688477, 4.714627
190.102569580078, 3.630175 190.103698730469, 2.225105 190.104888916016, 0
211.30876159668, 0 211.310073852539, 2.861771 211.311386108398, 4.095602
211.312698364258, 4.608999 211.314010620117, 4.10684 211.315322875977, 2.845052
211.316635131836, 0 211.667846679688, 0 211.669158935547, 2.094729 211.670486450195, 3.672859
211.671798706055, 4.419446 211.673110961914, 3.868427 211.674438476562, 2.535031
211.675689697266, 0 223.299911499023, 0 223.301345825195, 2.549755 223.302764892578, 4.21612
223.30419921875, 5.236642 223.305633544922, 4.913655 223.307052612305, 3.454518
223.308410644531, 0 231.217681884766, 0 231.219192504883, 2.352378 231.220687866211, 4.003409
231.222198486328, 4.962633 231.223693847656, 4.519207 231.225204467773, 2.948822
231.226715087891, 0 238.275482177734, 0 238.277053833008, 3.183134 238.278625488281, 4.487158
238.280197143555, 4.841752 238.281768798828, 4.029123 238.283340454102, 2.594908
238.284927368164, 0 241.980102539062, 0 241.981704711914, 2.308861 241.983322143555, 3.506352
241.984924316406, 4.064633 241.986541748047, 3.638262 241.988143920898, 2.522355
241.989761352539, 0 242.171783447266, 0 242.173385620117, 2.28056 242.175003051758, 3.698254
242.176620483398, 4.391645 242.17822265625, 3.861547 242.179840087891, 2.429477
242.181381225586, 0 255.958145141602, 0 255.959899902344, 3.107616 255.961654663086, 6.325135
255.963394165039, 9.324976 255.965148925781, 8.54519 255.966903686523, 5.137962
255.968658447266, 2.871877 255.970306396484, 0 262.079742431641, 0 262.081573486328, 2.389185
262.083374023437, 4.229052 262.085205078125, 6.353763 262.087005615234, 6.739973
262.088836669922, 4.434112 262.090637207031, 2.590931 262.092376708984, 0
277.101593017578, 0 277.103546142578, 1.07217 277.105529785156, 5.108118
277.107513427734, 10.036665 277.109466552734, 13.9055 277.111450195313, 11.249651
277.113403320313, 6.216484 277.115386962891, 1.790742 277.117370605469, 0
278.955352783203, 0 278.957336425781, 2.91488 278.959350585937, 4.075596
278.961334228516, 4.735863 278.963317871094, 4.554094 278.965301513672, 3.606613
278.967315673828, 2.338808 278.969299316406, 0 292.088348388672, 0 292.090484619141, 3.037018
292.092620849609, 6.774836 292.094757080078, 10.109673 292.096893310547, 10.393465
292.099029541016, 6.646535 292.101165771484, 2.926524 292.103302001953, 0
293.094360351562, 0 293.096496582031, 0.819399 293.0986328125, 4.918411
293.100799560547, 9.625516 293.102935791016, 13.774264 293.105072021484, 12.025446
293.107238769531, 7.290442 293.109375, 2.965356 293.111511230469, 0 294.096984863281, 0
294.099151611328, 4.113884 294.101287841797, 9.896322 294.103454589844, 37.133792
294.105621337891, 134.71173 294.107757568359, 406.839037 294.109924316406, 700.471973
294.112091064453, 917.457676 294.114227294922, 722.597456 294.116394042969, 426.560402
294.118560791016, 147.929454 294.120697021484, 43.653888 294.122863769531, 18.350056
294.125030517578, 16.215545 294.127166748047, 4.302598 294.129333496094, 2.636442
294.131195068359, 0 295.104431152344, 0 295.106597900391, 5.697557 295.108764648438, 29.318962
295.110931396484, 92.178065 295.113098144531, 159.178436 295.115264892578, 208.305454
295.117431640625, 164.445436 295.119598388672, 97.682321 295.121765136719, 35.163033
295.123931884766, 11.227819 295.126098632812, 4.921927 295.128265380859, 4.269503
295.130432128906, 2.230914 295.132751464844, 0 305.096954345703, 0 305.099212646484, 2.91329
305.101501464844, 6.669987 305.103790283203, 10.330389 305.106048583984, 9.363255
305.108337402344, 5.837991 305.110626220703, 1.869063 305.112976074219, 0
306.100006103516, 0 306.102294921875, 1.562564 306.104614257812, 6.436539
306.106903076172, 23.406576 306.109191894531, 46.410891 306.111480712891, 69.376588
306.11376953125, 64.621472 306.116058349609, 40.134987 306.118347167969, 17.703663
306.120635986328, 4.596879 306.122924804687, 1.258889 306.125549316406, 0
307.108306884766, 0 307.110595703125, 4.336816 307.112915039062, 15.847601
307.115203857422, 36.24413 307.117492675781, 58.631676 307.119812011719, 70.375258
307.122100830078, 53.804451 307.124420166016, 31.741786 307.126708984375, 10.935158
307.129028320313, 1.784687 307.130920410156, 0 308.079223632812, 0 308.081512451172, 3.324777
308.083831787109, 14.42294 308.086151123047, 49.82349 308.088470458984, 93.255591
308.090789794922, 133.317351 308.093078613281, 116.917217 308.095397949219, 71.929091
308.097717285156, 30.270901 308.100036621094, 9.316006 308.102325439453, 3.990082
308.104644775391, 3.824961 308.106964111328, 2.623883 308.108673095703, 0
308.115631103516, 0 308.117919921875, 3.693523 308.120239257812, 11.876757
308.12255859375, 22.209516 308.124877929687, 32.365796 308.127197265625, 30.59752
308.129486083984, 20.334341 308.131805419922, 10.54508 308.134124755859, 3.284066
308.137054443359, 0 309.071411132813, 0 309.073760986328, 2.77392 309.076080322266, 4.43019
309.078399658203, 6.303347 309.080718994141, 4.560056 309.083038330078, 2.083717
309.084564208984, 0 309.086883544922, 2.376105 309.089202880859, 13.166974
309.091552734375, 26.924279 309.093872070313, 39.961034 309.09619140625, 35.082853
309.098510742187, 21.219954 309.100830078125, 8.841736 309.103149414062, 3.357989
309.106292724609, 0 309.12255859375, 0 309.124877929687, 3.131546 309.127197265625, 4.090292
309.129516601562, 6.775661 309.131866455078, 5.163225 309.134185791016, 3.564123
309.136505126953, 1.712048 309.138031005859, 0 320.080718994141, 0 320.083160400391, 1.462597
320.085632324219, 6.338585 320.088073730469, 12.255291 320.090515136719, 17.240529
320.092956542969, 14.550374 320.095428466797, 8.616415 320.097869873047, 3.509642
320.101348876953, 0 321.085784912109, 0 321.088226318359, 2.135249 321.090698242188, 6.700248
321.093170166016, 20.857227 321.095611572266, 42.782438 321.098083496094, 66.17797
321.100524902344, 67.940193 321.102996826172, 44.758251 321.10546875, 22.199401
321.10791015625, 5.923574 321.110382080078, 1.452962 321.112579345703, 0
322.091796875, 0 322.094268798828, 3.017737 322.096740722656, 25.689456
322.099212646484, 103.412044 322.101684570313, 318.818355 322.104156494141, 562.813044
322.106628417969, 765.115786 322.109100341797, 636.367989 322.111572265625, 384.5263
322.114044189453, 149.797285 322.116516113281, 43.716583 322.118988037109, 16.345561
322.121459960937, 14.388004 322.123931884766, 6.085418 322.126403808594, 2.965867
322.128814697266, 0 323.057891845703, 0 323.058044433594, 7.289412 323.060546875, 1.037466
323.066589355469, 0 323.08203125, 38.051593 323.084533691406, 19.70243
323.085266113281, 0 323.087005615234, 0 323.092742919922, 2.781581 323.09521484375, 46.182743
323.097717285156, 70.511216 323.100189208984, 151.65416 323.102661132812, 199.665594
323.105163574219, 615.734625 323.107635498047, 2228.832817 323.110137939453, 5359.318924
323.112609863281, 8759.25293 323.115081787109, 10000 323.117584228516, 7037.123871
323.120056152344, 3808.617783 323.12255859375, 1189.110184 323.125030517578, 390.939689
323.127502441406, 268.855143 323.130004882813, 219.921017 323.132476806641, 82.071853
323.134979248047, 33.444858 323.137451171875, 0 324.098510742188, 0 324.101013183594, 1.468279
324.103515625, 14.178233 324.106018066406, 27.198201 324.108489990234, 107.240832
324.110992431641, 394.428587 324.113494873047, 947.805691 324.115997314453, 1549.991226
324.118499755859, 1778.987694 324.120971679687, 1261.203575 324.123474121094, 689.067364
324.1259765625, 218.702388 324.128479003906, 70.984793 324.130950927734, 45.500636
324.133453369141, 36.158812 324.135955810547, 9.444135 324.138458251953, 1.642354
324.141021728516, 0 327.805725097656, 0 327.808258056641, 2.358836 327.810791015625, 3.750086
327.813354492188, 4.383419 327.815887451172, 3.916484 327.818420410156, 2.697702
327.820953369141, 0 329.114288330078, 0 329.116851806641, 2.945436 329.119415283203, 4.52989
329.121948242187, 5.083446 329.12451171875, 4.197554 329.127075195313, 2.542156
329.129608154297, 0 
##END=$$ End of the data block
