##TITLE=$$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/Spectrus 2014 v 14.02
##TIC=14653209.000000
##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=540
##FIRSTX=82.44001007
##LASTX=337.13955688
##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)
82.440010070801, 0 82.440330505371, 1.913468 82.440650939941, 2.821456
82.440971374512, 3.113667 82.441291809082, 2.697414 82.441612243652, 1.857626
82.441940307617, 0 85.443359375, 0 85.443702697754, 1.54697 85.444038391113, 2.601783
85.444374084473, 3.051623 85.444709777832, 2.614358 85.445053100586, 1.602668
85.44539642334, 0 89.263137817383, 0 89.26350402832, 1.5244 89.263862609863, 2.615388
89.264221191406, 3.552283 89.264587402344, 3.745816 89.264945983887, 3.06288
89.26530456543, 1.914248 89.265670776367, 0 89.86890411377, 0 89.869270324707, 1.740119
89.86962890625, 2.807894 89.869995117187, 3.230853 89.870361328125, 2.660614
89.870727539063, 1.487 89.871101379395, 0 93.774131774902, 0 93.774513244629, 2.122541
93.77490234375, 2.869735 93.775291442871, 3.103087 93.775680541992, 2.682418
93.776069641113, 1.825125 93.776458740234, 0 94.515213012695, 0 94.515609741211, 1.543125
94.516006469727, 2.500745 94.516395568848, 2.944417 94.516792297363, 2.554408
94.517181396484, 1.583369 94.517593383789, 0 100.379760742188, 0 100.380187988281, 1.437905
100.380615234375, 2.568435 100.381050109863, 3.109159 100.381477355957, 2.72334
100.381912231445, 1.740706 100.382347106934, 0 103.015083312988, 0 103.015533447266, 1.705518
103.015983581543, 2.430963 103.016426086426, 2.748344 103.016876220703, 2.454928
103.017318725586, 1.670766 103.017776489258, 0 105.554000854492, 0 105.554458618164, 1.569117
105.55492401123, 2.643409 105.555389404297, 3.01445 105.555854797363, 2.430973
105.55632019043, 1.338695 105.556793212891, 0 109.083801269531, 0 109.084289550781, 1.946048
109.084777832031, 2.881539 109.085266113281, 3.214906 109.085746765137, 2.665791
109.086235046387, 1.550723 109.086738586426, 0 113.335083007813, 0 113.335601806641, 1.207311
113.336112976074, 2.553602 113.336631774902, 3.464451 113.337142944336, 3.422784
113.337661743164, 2.554894 113.338180541992, 1.499706 113.338714599609, 0
121.733764648438, 0 121.734336853027, 1.630005 121.734909057617, 2.710543
121.735481262207, 3.200418 121.736061096191, 2.817651 121.736633300781, 1.89057
121.737213134766, 0 124.096298217773, 0 124.096893310547, 2.235929 124.097480773926, 3.177816
124.098075866699, 3.435846 124.098663330078, 2.782125 124.099258422852, 1.580632
124.099853515625, 0 124.474365234375, 0 124.474960327148, 2.457164 124.475547790527, 3.309895
124.476142883301, 3.474548 124.476737976074, 2.821086 124.477333068848, 1.70234
124.477935791016, 0 129.129699707031, 0 129.130325317383, 2.05284 129.130950927734, 2.970622
129.131576538086, 3.281415 129.132202148438, 2.763905 129.132827758789, 1.811125
129.133483886719, 0 135.113494873047, 0 135.114166259766, 1.296973 135.114837646484, 3.352846
135.115509033203, 4.045448 135.116180419922, 3.073338 135.116851806641, 1.730761
135.117553710938, 0 146.27507019043, 0 146.275833129883, 2.050571 146.276580810547, 3.056783
146.27734375, 3.471376 146.278091430664, 3.009926 146.278854370117, 1.945663
146.27961730957, 0 148.62890625, 0 148.629669189453, 2.520683 148.630447387695, 3.80128
148.631225585938, 5.015736 148.63200378418, 3.127726 148.632781982422, 2.434603
148.633560180664, 0 158.419281005859, 0 158.420135498047, 1.754004 158.420989990234, 2.820235
158.421844482422, 3.337245 158.422698974609, 2.966075 158.423553466797, 1.938465
158.424407958984, 0 159.513900756836, 0 159.514755249023, 1.003524 159.515625, 3.547309
159.516479492187, 3.668181 159.517349243164, 2.822442 159.518203735352, 1.509763
159.519073486328, 0 160.9599609375, 0 160.960830688477, 2.134987 160.961700439453, 2.983942
160.962585449219, 3.265909 160.963455200195, 2.786044 160.964324951172, 1.812573
160.965240478516, 0 215.493453979492, 0 215.494812011719, 2.100595 215.496170043945, 2.614242
215.497512817383, 2.838064 215.498870849609, 2.605849 215.500228881836, 1.920684
215.501571655273, 0 216.070953369141, 0 216.072311401367, 2.099814 216.073669433594, 3.045844
216.07502746582, 3.328426 216.076385498047, 2.819186 216.077743530273, 1.858335
216.0791015625, 0 217.146682739258, 0 217.148056030273, 1.64426 217.1494140625, 2.662694
217.150787353516, 3.285647 217.152160644531, 2.937224 217.153518676758, 1.801289
217.154830932617, 0 235.933364868164, 0 235.934921264648, 2.353507 235.936462402344, 3.12052
235.938018798828, 3.29289 235.939559936523, 2.834215 235.941116333008, 1.996147
235.942581176758, 0 244.659896850586, 0 244.661544799805, 2.325597 244.663177490234, 3.415752
244.664810180664, 3.704748 244.666442871094, 2.985748 244.668090820312, 1.730141
244.669647216797, 0 263.047760009766, 0 263.049591064453, 0.773806 263.051422119141, 2.841683
263.05322265625, 5.159057 263.055053710938, 5.467365 263.056884765625, 2.991642
263.058715820313, 1.398362 263.060546875, 0 275.086730957031, 0 275.088684082031, 0.814293
275.090637207031, 4.13905 275.092590332031, 8.767853 275.094543457031, 12.789035
275.096496582031, 10.269799 275.098449707031, 5.53702 275.100402832031, 1.519067
275.102233886719, 0 276.057006835938, 0 276.058990478516, 0.953114 276.060943603516, 3.61932
276.062896728516, 3.806268 276.064849853516, 2.886191 276.066833496094, 1.482632
276.068786621094, 0 276.092315673828, 0 276.094299316406, 2.593898 276.096252441406, 3.569001
276.098205566406, 3.736078 276.100189208984, 2.962919 276.102142333984, 1.722427
276.104095458984, 0 289.065460205078, 0 289.067565917969, 0.561804 289.069671630859, 3.767613
289.07177734375, 7.310909 289.073852539063, 8.430185 289.075958251953, 5.525992
289.078063964844, 2.70221 289.080291748047, 0 290.07080078125, 0 290.072906494141, 1.906497
290.075042724609, 7.457031 290.0771484375, 18.770736 290.079254150391, 31.162581
290.081359863281, 38.065287 290.083465576172, 28.859526 290.085601806641, 16.747892
290.087707519531, 5.649468 290.089813232422, 0.898219 290.092987060547, 0
290.107757568359, 0 290.109893798828, 0.911063 290.111999511719, 3.334707
290.114105224609, 7.410375 290.1162109375, 11.9161 290.118347167969, 14.581783
290.120452880859, 11.304384 290.12255859375, 6.370584 290.124664306641, 1.731553
290.1259765625, 0 291.077239990234, 0 291.079376220703, 0.596891 291.081481933594, 4.757264
291.083618164063, 12.995496 291.085754394531, 22.539167 291.087860107422, 30.849311
291.089996337891, 27.759102 291.092102050781, 17.87146 291.09423828125, 8.359558
291.096374511719, 2.362463 291.098114013672, 0 291.117248535156, 0 291.119354248047, 1.056827
291.121490478516, 3.003848 291.123626708984, 5.605733 291.125732421875, 6.711404
291.127868652344, 4.472238 291.129974365234, 1.901861 291.132110595703, 0
292.081939697266, 0 292.084075927734, 9.670604 292.086212158203, 14.367402
292.088348388672, 43.116587 292.090484619141, 150.222504 292.092590332031, 439.478922
292.0947265625, 746.299362 292.096862792969, 956.320763 292.098999023438, 736.512518
292.101135253906, 430.751371 292.103271484375, 144.639492 292.105407714844, 42.595792
292.107543945313, 16.17413 292.109680175781, 11.626581 292.11181640625, 0
293.087646484375, 0 293.089813232422, 1.184576 293.091949462891, 10.220362
293.094085693359, 45.551971 293.096252441406, 113.217294 293.098388671875, 186.641872
293.100524902344, 215.318108 293.102691650391, 152.987003 293.104827880859, 84.19174
293.106964111328, 27.167302 293.109130859375, 8.336339 293.111267089844, 3.918108
293.113403320313, 2.464529 293.115692138672, 0 294.931213378906, 0 294.933380126953, 1.67757
294.935546875, 2.918458 294.937683105469, 3.515437 294.939849853516, 3.034061
294.942016601562, 1.828272 294.944183349609, 0 302.072418212891, 0 302.074645996094, 1.750693
302.076904296875, 3.087672 302.079132080078, 5.456083 302.081390380859, 6.521057
302.083648681641, 4.962851 302.085876464844, 2.827309 302.088134765625, 0
303.078582763672, 0 303.080841064453, 0.872322 303.083099365234, 3.298099
303.085357666016, 7.018629 303.087615966797, 10.997415 303.089874267578, 12.030357
303.092132568359, 8.482706 303.094390869141, 4.573412 303.096618652344, 1.389144
303.098419189453, 0 304.084777832031, 0 304.087036132813, 0.885127 304.089324951172, 5.598219
304.091583251953, 23.242708 304.093841552734, 44.513133 304.096130371094, 63.521707
304.098388671875, 54.237372 304.100646972656, 32.7786 304.102935791016, 13.322832
304.105194091797, 4.796496 304.107452392578, 2.989804 304.109741210937, 2.681306
304.112976074219, 0 305.092895507812, 0 305.095184326172, 2.857969 305.097442626953, 11.102251
305.099731445313, 29.17836 305.102020263672, 49.87753 305.104278564453, 67.271525
305.106567382813, 58.068419 305.108856201172, 36.018789 305.111114501953, 15.181576
305.113403320313, 3.594369 305.115692138672, 0 306.063201904297, 0 306.065490722656, 1.858865
306.067779541016, 7.432566 306.070068359375, 27.492964 306.072357177734, 59.943736
306.074645996094, 95.101601 306.076934814453, 100.639236 306.079223632812, 67.393595
306.081512451172, 34.579185 306.083801269531, 10.250165 306.086090087891, 2.468792
306.088775634766, 0 306.100219726562, 0 306.102508544922, 2.202769 306.104797363281, 7.657621
306.107086181641, 16.487911 306.109375, 26.224601 306.111663818359, 30.018163
306.113952636719, 22.012623 306.116241455078, 12.676138 306.118530273438, 4.121616
306.120819091797, 0.339771 306.122467041016, 0 307.068389892578, 0 307.070709228516, 0.690424
307.072998046875, 4.749919 307.075286865234, 11.839461 307.077606201172, 19.545057
307.079895019531, 23.577902 307.082214355469, 18.390417 307.084503173828, 11.009019
307.086791992188, 4.383232 307.089111328125, 1.048381 307.090484619141, 0
307.106597900391, 0 307.10888671875, 1.450593 307.111206054687, 6.158612
307.113494873047, 11.115282 307.115814208984, 14.317542 307.118103027344, 11.083394
307.120391845703, 6.489014 307.122711181641, 2.603514 307.126312255859, 0
308.109283447266, 0 308.111572265625, 1.681858 308.113891601562, 5.561514
308.1162109375, 7.074337 308.118530273438, 18.964501 308.120849609375, 73.875272
308.123138427734, 238.776684 308.125457763672, 427.703953 308.127777099609, 587.665892
308.130096435547, 491.253281 308.132385253906, 296.012354 308.134704589844, 115.758038
308.137023925781, 34.354964 308.139343261719, 13.764448 308.141662597656, 11.505532
308.143981933594, 4.657676 308.146270751953, 1.364816 308.148468017578, 0
318.058288574219, 0 318.060699462891, 1.96798 318.063140869141, 3.547409
318.065551757812, 5.56966 318.067993164063, 20.478642 318.070404052734, 72.237265
318.072845458984, 142.81621 318.075256347656, 214.793468 318.077697753906, 203.509688
318.080108642578, 128.416479 318.082550048828, 59.100717 318.0849609375, 17.128032
318.08740234375, 6.013159 318.089813232422, 4.381875 318.092254638672, 1.62581
318.094940185547, 0 319.070129394531, 0 319.072570800781, 5.776142 319.075012207031, 27.04387
319.077423095703, 84.945899 319.079864501953, 170.284832 319.082305908203, 261.848116
319.084747314453, 271.931338 319.087188720703, 182.847381 319.089630126953, 94.981557
319.092071533203, 27.617204 319.094512939453, 5.133152 319.096923828125, 1.346699
319.09912109375, 0 320.074188232422, 0 320.07666015625, 6.343019 320.0791015625, 17.440771
320.08154296875, 54.096997 320.083984375, 188.786161 320.086456298828, 581.809568
320.088897705078, 1037.339592 320.091339111328, 1429.74987 320.093780517578, 1207.638168
320.096252441406, 731.080246 320.098693847656, 288.578463 320.101135253906, 80.130339
320.103576660156, 27.417752 320.106048583984, 23.180014 320.108489990234, 10.45885
320.110931396484, 1.16689 320.111938476562, 0 320.116851806641, 0 320.119293212891, 7.7204
320.121734619141, 16.116136 320.124176025391, 36.984339 320.126647949219, 51.372755
320.129089355469, 36.242321 320.131530761719, 17.04746 320.134002685547, 4.091924
320.136444091797, 1.03407 320.140197753906, 0 321.070678710938, 33.613282
321.070739746094, 0 321.073120117188, 0 321.075531005859, 0 321.077972412109, 6.359939
321.080444335937, 84.165853 321.082916259766, 165.321875 321.085357666016, 239.807963
321.087829589844, 289.512062 321.090270996094, 818.177986 321.092742919922, 2853.885269
321.09521484375, 6107.384109 321.09765625, 9606.571198 321.100128173828, 10000
321.102600097656, 6613.078308 321.105041503906, 3333.593369 321.107513427734, 989.528465
321.109954833984, 330.281138 321.112426757812, 246.375561 321.114898681641, 160.814619
321.117340087891, 56.605494 321.119812011719, 44.4626 321.122283935547, 22.423862
321.124816894531, 0 321.132110595703, 40.765533 321.132202148438, 0 321.134582519531, 13.400458
321.137054443359, 0 322.081970214844, 0 322.084442138672, 3.868939 322.0869140625, 16.792357
322.089385986328, 32.042432 322.091857910156, 57.392311 322.094329833984, 185.375214
322.096801757812, 617.056656 322.099273681641, 1217.387962 322.101745605469, 1840.03315
322.104217529297, 1777.159882 322.106689453125, 1133.246994 322.109161376953, 533.794546
322.111633300781, 153.189504 322.114105224609, 52.365583 322.116577148438, 44.76431
322.119049072266, 28.632271 322.121520996094, 10.178559 322.123992919922, 5.460891
322.12646484375, 1.505349 322.128814697266, 0 322.13623046875, 0 322.138702392578, 6.85374
322.141174316406, 1.457017 322.143646240234, 0 334.094909667969, 0 334.097503662109, 0.725611
334.100128173828, 3.838988 334.102752685547, 8.472508 334.105346679687, 13.57418
334.107971191406, 14.686733 334.110565185547, 10.42932 334.113189697266, 5.855722
334.115814208984, 2.191987 334.118316650391, 0 336.112274169922, 0 336.114929199219, 1.185614
336.117553710937, 6.925497 336.120178222656, 13.735799 336.122833251953, 19.424991
336.125457763672, 15.816788 336.128082275391, 9.210678 336.130737304688, 3.555582
336.133361816406, 1.083964 336.138397216797, 0 337.11572265625, 0 337.118377685547, 1.308193
337.121032714844, 3.931323 337.123657226562, 8.586154 337.126312255859, 13.851914
337.128967285156, 14.415334 337.131622314453, 8.928376 337.134246826172, 3.732118
337.136901855469, 0.324278 337.139556884766, 0 
##END=$$ End of the data block
