##TITLE=$$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/Spectrus 2014 v 14.02
##TIC=105339704.000000
##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=460
##FIRSTX=80.39947510
##LASTX=337.13552856
##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)
80.399475097656, 0 80.399780273438, 1.099609 80.400093078613, 2.05426 80.400398254395, 2.93045
80.400703430176, 3.00883 80.401016235352, 2.358099 80.401321411133, 1.334288
80.401634216309, 0 82.602554321289, 0 82.602874755859, 0.886395 82.60319519043, 2.498022
82.603515625, 4.032043 82.60383605957, 3.783561 82.604156494141, 2.13293
82.604476928711, 0.928373 82.604804992676, 0 83.79328918457, 0 83.793617248535, 1.508406
83.7939453125, 2.218583 83.794273376465, 2.390644 83.79460144043, 1.960983
83.794929504395, 1.243945 83.795257568359, 0 83.847442626953, 0 83.847770690918, 1.332204
83.848098754883, 2.08008 83.848426818848, 2.362975 83.848754882812, 2.03511
83.849082946777, 1.343663 83.849418640137, 0 87.48950958252, 0 87.489852905273, 1.52872
87.490203857422, 2.337577 87.49055480957, 2.566662 87.490905761719, 2.147356
87.491256713867, 1.414165 87.491622924805, 0 95.072944641113, 0 95.073341369629, 1.58512
95.073738098145, 2.22296 95.07413482666, 2.328946 95.074531555176, 1.864442
95.074928283691, 1.146951 95.075386047363, 0 117.016967773437, 0 117.017509460449, 1.139712
117.018051147461, 1.867679 117.018592834473, 2.192592 117.019134521484, 1.858735
117.019676208496, 1.07132 117.020225524902, 0 120.026374816895, 0 120.02693939209, 1.374527
120.027503967285, 2.079884 120.028060913086, 2.341897 120.028625488281, 1.905614
120.029190063477, 1.030058 120.029754638672, 0 120.814186096191, 0 120.814758300781, 1.446903
120.815322875977, 2.214681 120.815895080566, 2.4157 120.816459655762, 1.878899
120.817024230957, 0.942948 120.817596435547, 0 121.834350585937, 0 121.834922790527, 1.206996
121.835494995117, 1.891546 121.836074829102, 2.171211 121.836647033691, 1.888632
121.837219238281, 1.257975 121.837821960449, 0 130.680404663086, 0 130.681045532227, 1.633017
130.681686401367, 2.388917 130.682327270508, 2.754376 130.682968139648, 2.470054
130.683609008789, 1.66808 130.68424987793, 0 136.191909790039, 0 136.192581176758, 1.410693
136.193267822266, 2.011849 136.193939208984, 2.259955 136.194625854492, 1.976962
136.1953125, 1.282256 136.195999145508, 0 139.258743286133, 0 139.25944519043, 1.060133
139.260147094727, 1.96613 139.260848999023, 2.689285 139.26155090332, 2.68491
139.262252807617, 1.972898 139.262954711914, 1.142726 139.263656616211, 0
143.101501464844, 0 143.102233886719, 1.065497 143.102966308594, 1.986425
143.103698730469, 2.378223 143.104431152344, 1.992596 143.105163574219, 1.180508
143.105895996094, 0 144.800338745117, 0 144.801086425781, 1.211444 144.801834106445, 2.060192
144.802581787109, 2.708115 144.803329467773, 2.632783 144.804077148438, 1.860246
144.804809570313, 0.915742 144.805587768555, 0 165.779022216797, 0 165.779922485352, 1.490928
165.780838012695, 2.153229 165.781753540039, 2.462613 165.782669067383, 2.239749
165.783584594727, 1.562856 165.784515380859, 0 180.242156982422, 0 180.243194580078, 1.154967
180.244232177734, 2.014246 180.245254516602, 2.521498 180.246292114258, 2.331618
180.247329711914, 1.589173 180.248382568359, 0 189.364883422852, 0 189.365997314453, 1.890641
189.367111206055, 2.578718 189.368225097656, 2.61032 189.369338989258, 1.964257
189.370452880859, 1.109689 189.37158203125, 0 191.062377929687, 0 191.063507080078, 1.119935
191.064636230469, 2.444176 191.065765380859, 3.767557 191.06689453125, 3.626845
191.06803894043, 1.792653 191.069274902344, 0 196.648712158203, 0 196.64990234375, 1.485226
196.651077270508, 2.241128 196.652252197266, 2.642471 196.653442382813, 2.429539
196.65461730957, 1.70527 196.655624389648, 0 233.072235107422, 0 233.073760986328, 1.787313
233.075271606445, 2.605809 233.076797485352, 2.780588 233.078323364258, 2.241442
233.079849243164, 1.420027 233.08137512207, 0 237.073547363281, 0 237.075103759766, 1.840095
237.07666015625, 2.733357 237.078231811523, 2.999821 237.079788208008, 2.391959
237.081344604492, 1.354159 237.082824707031, 0 245.172988891602, 0 245.174621582031, 1.300037
245.17626953125, 2.062035 245.17790222168, 2.382872 245.179550170898, 2.029797
245.181198120117, 1.250182 245.182754516602, 0 261.070190429687, 0 261.071990966797, 0.504269
261.073791503906, 2.192962 261.075592041016, 3.869652 261.077392578125, 2.817008
261.079193115234, 1.399414 261.080993652344, 0 268.634521484375, 0 268.636413574219, 1.411316
268.638275146484, 2.09366 268.640167236328, 2.352802 268.642059326172, 2.053855
268.643920898438, 1.413827 268.645812988281, 0 273.460754394531, 0 273.462707519531, 1.816914
273.464630126953, 2.48285 273.466552734375, 2.646389 273.468505859375, 2.16572
273.470428466797, 1.293269 273.472351074219, 0 275.086730957031, 0 275.088684082031, 0.851789
275.090637207031, 2.714054 275.092590332031, 5.327651 275.094543457031, 7.486687
275.096496582031, 5.858254 275.098449707031, 3.036443 275.100402832031, 0.52315
275.102233886719, 0 276.090362548828, 0 276.092315673828, 1.622716 276.094299316406, 2.207503
276.096252441406, 2.410291 276.098205566406, 2.119962 276.100189208984, 1.481967
276.102142333984, 0 278.060852050781, 0 278.062835693359, 0.973871 278.064819335938, 2.196797
278.066802978516, 3.894715 278.068786621094, 3.239423 278.070770263672, 1.373212
278.07275390625, 0 278.074737548828, 0 278.076721191406, 0.92023 278.078704833984, 5.67236
278.080688476562, 10.597601 278.082672119141, 11.851685 278.084655761719, 8.232617
278.086639404297, 4.734453 278.088623046875, 0.992258 278.090606689453, 0
279.076934814453, 0 279.078918457031, 1.294526 279.080932617188, 3.053214
279.082916259766, 4.580998 279.084899902344, 4.307255 279.0869140625, 2.311713
279.088897705078, 1.255931 279.090911865234, 0 289.099090576172, 0 289.101196289062, 0.585835
289.103302001953, 2.489987 289.105407714844, 4.59388 289.107513427734, 5.238543
289.109588623047, 3.549782 289.111694335937, 1.893368 289.112426757812, 0
291.079742431641, 0 291.081878662109, 0.008132 291.084014892578, 3.481172
291.086120605469, 8.179253 291.088256835938, 12.835041 291.090362548828, 11.668758
291.092498779297, 7.05527 291.094635009766, 3.116042 291.096740722656, 1.068963
291.100250244141, 0 292.077667236328, 4.02767 292.078735351562, 0 292.079803466797, 1.321646
292.082000732422, 12.686014 292.084136962891, 20.782779 292.086273193359, 21.578841
292.088409423828, 38.351199 292.090545654297, 122.984302 292.092681884766, 375.065088
292.094818115234, 655.0457 292.096954345703, 874.328136 292.099090576172, 704.078674
292.101226806641, 417.672157 292.103363037109, 149.266279 292.105499267578, 39.497158
292.107635498047, 11.654939 292.109771728516, 8.878302 292.111907958984, 0.422458
292.111999511719, 0 293.083679199219, 0 293.085815429687, 1.09727 293.087951660156, 3.179054
293.090087890625, 4.378916 293.092254638672, 12.052163 293.094390869141, 40.59369
293.096527099609, 102.674949 293.098693847656, 170.091188 293.100830078125, 203.909087
293.102966308594, 149.174893 293.105133056641, 83.841479 293.107269287109, 26.24276
293.109405517578, 6.080971 293.111572265625, 0.747962 293.113159179688, 0
303.080444335937, 0 303.082702636719, 1.435301 303.0849609375, 4.702386
303.087188720703, 8.237427 303.089447021484, 10.175398 303.091705322266, 7.44214
303.093963623047, 4.020217 303.096221923828, 1.10731 303.098876953125, 0
304.082977294922, 0 304.085235595703, 0.913967 304.087524414062, 2.145646
304.089782714844, 8.393632 304.092041015625, 27.585196 304.094299316406, 50.693977
304.096588134766, 71.692079 304.098846435547, 62.432456 304.101104736328, 38.203534
304.103393554687, 15.996532 304.105651855469, 4.564919 304.10791015625, 1.26389
304.110900878906, 0 305.093078613281, 0 305.095367431641, 3.815599 305.09765625, 12.696655
305.099914550781, 31.689328 305.102203369141, 52.788162 305.1044921875, 69.430315
305.106781005859, 58.279479 305.109039306641, 35.545677 305.111328125, 14.027697
305.113616943359, 2.38527 305.115875244141, 0 306.058654785156, 0 306.060974121094, 1.164214
306.063262939453, 2.40167 306.065551757812, 2.71318 306.067840576172, 7.033367
306.070129394531, 25.318494 306.072418212891, 59.485751 306.07470703125, 96.692222
306.076995849609, 108.140516 306.079284667969, 74.694198 306.081573486328, 39.465386
306.083862304687, 11.567406 306.086151123047, 2.798628 306.088439941406, 0.804161
306.091461181641, 0 306.100646972656, 0 306.102935791016, 2.420798 306.105224609375, 6.904532
306.107513427734, 14.27701 306.109802246094, 22.403231 306.112091064453, 26.220387
306.114379882812, 19.732995 306.116668701172, 11.468598 306.118957519531, 3.736655
306.121246337891, 0 307.069152832031, 0 307.071472167969, 1.128092 307.073760986328, 4.16712
307.076049804687, 10.590481 307.078369140625, 17.763062 307.080657958984, 21.784478
307.082977294922, 16.330561 307.085266113281, 9.32785 307.087554931641, 2.758101
307.089874267578, 0.242417 307.092712402344, 0 308.117156982422, 0 308.119445800781, 0.803492
308.121765136719, 2.895202 308.124084472656, 7.757232 308.126403808594, 13.595207
308.128692626953, 18.547775 308.131011962891, 15.719503 308.133331298828, 9.371019
308.135650634766, 3.420657 308.137969970703, 0.386276 308.139221191406, 0
318.065551757812, 0 318.067993164063, 0.740463 318.070404052734, 3.160715
318.072845458984, 7.611683 318.075256347656, 12.592988 318.077697753906, 14.46847
318.080108642578, 10.155474 318.082550048828, 5.39467 318.0849609375, 1.637553
318.08740234375, 0 319.072326660156, 0 319.074768066406, 0.68048 319.077209472656, 2.689009
319.079620361328, 5.399339 319.082061767578, 8.144968 319.084503173828, 8.453937
319.086944580078, 5.853325 319.089385986328, 3.0794 319.091827392578, 0.732666
319.094268798828, 0 320.069152832031, 0 320.071685791016, 5.831114 320.074127197266, 10.814595
320.076568603516, 19.279997 320.079040527344, 23.675804 320.081481933594, 27.300674
320.083923339844, 75.155532 320.086364746094, 251.47016 320.088836669922, 495.274925
320.091278076172, 744.062138 320.093719482422, 706.519175 320.096160888672, 446.197271
320.0986328125, 204.695034 320.10107421875, 57.66173 320.103515625, 19.085403
320.10595703125, 14.344674 320.108428955078, 7.053237 320.110870361328, 0.462974
320.111022949219, 0 321.077972412109, 64.467311 321.078948974609, 0 321.080444335937, 115.053296
321.082916259766, 182.165813 321.085357666016, 275.445557 321.087829589844, 284.587073
321.090270996094, 672.475767 321.092742919922, 2302.343941 321.09521484375, 5440.194702
321.09765625, 8845.392609 321.100128173828, 10000 321.102600097656, 6979.724884
321.105041503906, 3747.864151 321.107513427734, 1137.478733 321.109985351562, 322.563052
321.112426757812, 159.518397 321.114898681641, 94.660306 321.117340087891, 0
322.079376220703, 0 322.081909179687, 9.196436 322.084381103516, 11.423766
322.086853027344, 23.476984 322.089324951172, 41.300809 322.091796875, 55.617255
322.094268798828, 154.930663 322.096740722656, 513.252258 322.099212646484, 1073.309898
322.101684570313, 1675.961113 322.104156494141, 1727.239227 322.106628417969, 1137.873745
322.109100341797, 570.032549 322.111572265625, 163.339198 322.114044189453, 46.997774
322.116516113281, 31.604457 322.118988037109, 20.942667 322.121459960937, 4.547061
322.123931884766, 0 336.084320068359, 0 336.086944580078, 1.750968 336.089569091797, 3.546841
336.092224121094, 4.999319 336.094848632812, 5.310131 336.097473144531, 4.044631
336.100128173828, 2.15487 336.102752685547, 0.723346 336.105407714844, 0
336.108032226562, 1.873178 336.110656738281, 7.164684 336.113311767578, 13.475536
336.115936279297, 19.517235 336.118560791016, 17.294133 336.121215820313, 10.526533
336.123840332031, 4.430894 336.12646484375, 1.093458 336.129119873047, 0
337.116973876953, 0 337.11962890625, 1.637436 337.122283935547, 2.290447
337.124938964844, 3.985627 337.127563476562, 4.502589 337.130218505859, 2.722631
337.132873535156, 1.694759 337.135528564453, 0 
##END=$$ End of the data block
