##TITLE=$$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/Spectrus 2014 v 14.02
##TIC=160323.437500
##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=412
##FIRSTX=126.23217010
##LASTX=439.61163330
##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)
126.232168890588, 0 126.23270471449, 27.224952 126.233240541804, 46.266335
126.233776372529, 52.594954 126.234312206666, 44.955271 126.234848044214, 28.534925
126.235383885175, 0 126.301854615016, 0 126.302390882678, 29.579079 126.302927153755, 36.164615
126.303463428247, 40.87255 126.303999706155, 39.490154 126.304535987478, 28.272176
126.305072272217, 0 128.224595559745, 0 128.225144119626, 34.088188 128.225692683027, 43.863469
128.226241249949, 46.709061 128.226789820391, 38.759449 128.227338394353, 23.355523
128.227886971835, 0 136.647911508516, 0 136.648515000649, 30.249855 136.649118496781, 40.887263
136.64972199691, 45.213971 136.650325501037, 41.888574 136.650929009162, 30.804464
136.651532521285, 0 144.366899720427, 0 144.367555063379, 18.88344 144.368210410793, 38.152105
144.36886576267, 45.823517 144.369521119009, 37.01998 144.370176479811, 16.83827
144.370831845075, 0 151.12369563844, 0 151.124397523662, 33.0264 151.125099413774, 37.868008
151.125801308776, 41.529366 151.126503208668, 39.337796 151.127205113449, 25.863832
151.127907023121, 0 153.568134418311, 0 153.56885340183, 27.10987 153.569572390399, 46.246198
153.570291384016, 53.101289 153.571010382684, 45.68713 153.5717293864, 33.282498
153.572448395166, 0 155.944268709144, 0 155.945004444153, 22.445868 155.945740184369, 37.603703
155.946475929791, 46.064341 155.94721168042, 46.475619 155.947947436256, 39.81252
155.948683197299, 27.223855 155.949418963549, 0 157.233113215802, 0 157.233858090679, 27.705207
157.234602970849, 48.646176 157.235347856312, 54.376316 157.236092747069, 39.777064
157.236837643118, 17.707779 157.237582544462, 0 157.540450397096, 0 157.54119745701, 34.736249
157.541944522237, 44.161195 157.542691592779, 42.319351 157.543438668634, 36.805049
157.544185749803, 29.921618 157.544932836286, 0 157.925890713121, 0 157.926640516365, 30.477315
157.927390324949, 40.557832 157.928140138873, 45.976639 157.928889958137, 37.654164
157.929639782741, 20.999202 157.930389612685, 0 158.614200062319, 0 158.614954772861, 22.731823
158.615709488791, 39.337102 158.616464210106, 46.066129 158.617218936809, 37.196034
158.617973668898, 15.168019 158.618728406374, 0 161.042455742429, 0 161.04322785019, 42.4981
161.043999963503, 113.774347 161.044772082369, 163.998616 161.045544206788, 148.760438
161.046316336759, 79.797971 161.047088472284, 8.928486 161.047860613362, 0
161.212453308766, 0 161.213226639415, 26.485476 161.213999975629, 42.564082
161.214773317408, 50.09433 161.215546664751, 47.649112 161.216320017658, 35.350001
161.217093376131, 0 165.814893501688, 0 165.815700184285, 32.15749 165.81650687277, 47.473374
165.817313567141, 51.248205 165.818120267399, 39.775649 165.818926973545, 17.102815
165.819733685577, 0 167.947126929883, 0 167.947949222273, 26.537886 167.948771520702, 48.632541
167.94959382517, 56.963515 167.950416135677, 48.231781 167.951238452224, 30.626783
167.95206077481, 0 169.386271660544, 0 169.387104544946, 28.989032 169.387937435492, 38.272277
169.38877033218, 42.266577 169.389603235012, 37.537891 169.390436143987, 28.949511
169.391269059105, 0 178.556996625486, 0 178.557898057142, 31.902853 178.558799495625, 41.70703
178.559700940933, 43.058002 178.560602393068, 39.207798 178.56150385203, 33.332357
178.562405317818, 0 181.117217211153, 0 181.118138099812, 26.473895 181.119058995494, 38.356069
181.119979898199, 42.864054 181.120900807929, 37.203422 181.121821724681, 23.520611
181.122742648458, 0 185.805205123211, 0 185.806161996374, 24.684343 185.807118876929, 42.837295
185.808075764875, 50.753814 185.809032660213, 44.148591 185.809989562944, 26.646355
185.810946473066, 0 186.581738093535, 0 186.582700971545, 16.518749 186.583663857009, 37.597165
186.584626749926, 46.1357 186.585589650297, 40.909985 186.586552558122, 31.138358
186.587515473401, 0 187.150166563754, 0 187.151133845293, 26.752108 187.15210113433, 38.803592
187.153068430866, 42.310005 187.154035734902, 37.954843 187.155003046437, 26.814979
187.155970365471, 0 188.052988277711, 0 188.053962567023, 34.047344 188.054936863906, 72.309905
188.055911168361, 78.147233 188.056885480388, 48.900893 188.057859799986, 11.704969
188.058834127157, 0 193.673826757951, 0 193.67484505393, 25.540853 193.67586335794, 38.776356
193.676881669981, 41.931224 193.677899990054, 39.555359 193.678918318157, 30.930591
193.679936654292, 0 197.901528842676, 0 197.902580662588, 29.687741 197.903632490886, 44.446602
197.90468432757, 49.793231 197.905736172639, 39.173236 197.906788026094, 19.74601
197.907839887934, 0 207.861225523004, 0 207.86235773558, 23.601633 207.863489957407, 38.075212
207.864622188484, 43.561298 207.865754428812, 39.025345 207.866886678391, 26.264238
207.868018937222, 0 209.064298902117, 0 209.065440958574, 25.884768 209.06658302439, 40.39247
209.067725099564, 48.982334 209.068867184097, 45.633775 209.070009277987, 28.285208
209.071151381237, 0 211.482239072022, 0 211.483400998449, 23.958763 211.484562934452, 41.687089
211.48572488003, 46.588245 211.486886835185, 41.760144 211.488048799916, 31.293005
211.489210774223, 0 212.160102693889, 0 212.161270211286, 23.888144 212.162437738321, 65.352309
212.163605274993, 94.661325 212.164772821302, 88.573802 212.16594037725, 44.98851
212.167107942835, 0 214.558470456238, 0 214.559657826868, 20.243487 214.560845207354, 38.34759
214.562032597697, 46.143559 214.563219997897, 44.262874 214.564407407953, 39.840293
214.565594827866, 36.332649 214.566782257637, 0 216.002430626312, 0 216.003630003474, 30.407295
216.004829390626, 37.775671 216.006028787767, 44.110096 216.007228194898, 46.131989
216.008427612018, 35.706168 216.009627039129, 0 218.029128543818, 0 218.030344840755, 25.890765
218.03156114787, 38.994762 218.032777465162, 47.997668 218.033993792633, 51.26369
218.035210130282, 46.446079 218.036426478109, 33.436698 218.037642836115, 0
221.060978586106, 0 221.062220341319, 19.054449 221.063462106996, 41.060674
221.064703883136, 57.355237 221.065945669738, 52.942246 221.067187466804, 31.734076
221.068429274334, 0 228.118548546566, 0 228.11985024031, 26.301894 228.121151945196, 38.417765
228.122453661224, 44.829929 228.123755388394, 39.603707 228.125057126706, 22.721216
228.12635887616, 0 231.061195091541, 0 231.062522053477, 20.067094 231.063849026845, 54.326719
231.065176011643, 69.984645 231.066503007873, 56.720006 231.067830015534, 24.257366
231.069157034627, 0 237.714205278942, 0 237.715589963024, 33.983502 237.716974659205, 39.356172
237.718359367484, 40.246764 237.719744087862, 37.156335 237.72112882034, 28.669691
237.722513564916, 0 242.20220213933, 0 242.203626221881, 27.384046 242.205050316991, 38.227284
242.206474424661, 45.607814 242.207898544892, 44.432884 242.209322677683, 28.936702
242.210746823034, 0 249.698726110948, 0 249.700216818956, 24.285516 249.701707540314, 38.975853
249.703198275021, 49.024531 249.704689023078, 44.497764 249.706179784485, 28.962991
249.707670559242, 0 253.687296889196, 0 253.688823457384, 22.902866 253.690350039352, 39.70556
253.691876635099, 46.289864 253.693403244626, 37.749878 253.694929867932, 14.966619
253.696456505019, 0 265.769966467874, 0 265.771603386444, 31.197551 265.773240320138, 42.008057
265.774877268955, 42.174038 265.776514232895, 37.120807 265.778151211959, 28.264251
265.779788206147, 0 286.778042134963, 0 286.779876928629, 26.149794 286.781711739903, 42.427158
286.783546568785, 46.834254 286.785381415277, 44.013464 286.787216279378, 35.118905
286.789051161088, 0 294.092740561623, 0 294.094645999976, 39.80011 294.096551456847, 68.850493
294.098456932237, 70.046008 294.100362426146, 46.277171 294.102267938573, 15.385933
294.10417346952, 0 295.076497733392, 0 295.078412740472, 31.828681 295.080327766193, 58.457971
295.082242810558, 62.719941 295.084157873565, 38.449395 295.086072955215, 1.934555
295.087988055508, 0 299.795371821409, 0 299.797332949119, 3.535995 299.799294096072, 39.575946
299.801255262269, 54.934847 299.80321644771, 43.176502 299.805177652394, 14.95721
299.807138876324, 0 314.186131686805, 0 314.188235703191, 36.297691 314.190339740711, 40.706325
314.192443799367, 43.480426 314.194547879158, 44.615805 314.196651980086, 43.803048
314.19875610215, 40.236104 314.20086024535, 33.087489 314.202964409687, 0
323.087825840985, 0 323.090019906338, 621.127319 323.092213994041, 3106.077194
323.094408104094, 7085.277557 323.096602236498, 10000 323.098796391252, 9427.239227
323.100990568357, 5835.798645 323.103184767813, 2062.191963 323.105378989621, 210.633063
323.10757323378, 34.282315 323.109767500292, 0 324.090642977204, 0 324.092847265603, 11.759854
324.095051576491, 107.929981 324.097255909867, 299.851322 324.099460265734, 455.971289
324.101664644089, 443.814802 324.103869044935, 272.296572 324.106073468271, 85.695893
324.108277914097, 1.826101 324.110482382414, 0 334.630512982097, 0 334.632825670193, 22.326034
334.635138382264, 43.671277 334.637451118311, 52.197886 334.639763878333, 45.814323
334.642076662332, 29.928061 334.644389470308, 0 353.287802581086, 0 353.290311356941, 27.131146
353.29282015952, 40.299049 353.295328988822, 45.784321 353.297837844848, 37.834159
353.300346727599, 20.800877 353.302855637074, 0 361.904337381754, 0 361.906938497285, 19.971891
361.90953964086, 43.249294 361.912140812477, 57.255429 361.914742012138, 54.291463
361.917343239843, 37.532654 361.919944495592, 0 368.953205396079, 0 368.955882874282, 31.135675
368.958560381631, 43.784213 368.961237918126, 47.283229 368.963915483767, 38.073578
368.966593078556, 19.420853 368.969270702492, 0 370.41676295338, 0 370.419456378905, 29.249305
370.422149833806, 39.778256 370.424843318086, 45.161751 370.427536831743, 39.472735
370.430230374779, 21.22912 370.432923947195, 0 382.722342602446, 0 382.725171354212, 36.353797
382.728000137339, 53.243721 382.730828951828, 52.692819 382.733657797681, 37.737033
382.736486674896, 21.251474 382.739315583474, 0 391.296223899237, 0 391.299148237869, 35.655251
391.302072609284, 47.757283 391.304997013482, 52.2605 391.307921450464, 40.611264
391.31084592023, 12.694159 391.313770422781, 0 395.600929462371, 0 395.603902190294, 19.994888
395.606874951726, 37.646863 395.609847746666, 51.54618 395.612820575115, 50.296748
395.615793437073, 34.142998 395.618766332541, 0 424.869306611898, 0 424.872615274297, 33.730516
424.875923975345, 39.375061 424.879232715043, 42.562857 424.882541493391, 42.620617
424.885850310391, 35.848397 424.889159166043, 0 439.590736641176, 0 439.594218749861, 26.393923
439.597700899919, 46.130484 439.601183091352, 53.638357 439.604665324161, 46.622267
439.608147598346, 29.030669 439.611629913908, 0 
##END=$$ End of the data block
