##TITLE=$$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/Spectrus 2014 v 14.02
##TIC=1151020.250000
##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=503
##FIRSTX=80.01729584
##LASTX=353.66754150
##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)
80.017295837402, 0 80.017608642578, 2.575792 80.017913818359, 3.539873
80.018218994141, 3.68737 80.018524169922, 2.899754 80.018829345703, 1.712753
80.019134521484, 0 80.08683013916, 0 80.087142944336, 2.38806 80.087448120117, 3.542198
80.087753295898, 3.884652 80.08805847168, 3.212262 80.088363647461, 2.004985
80.088684082031, 0 85.37247467041, 0 85.37281036377, 2.563225 85.373146057129, 3.488027
85.373481750488, 3.569187 85.373825073242, 2.778281 85.374160766602, 1.638674
85.374496459961, 0 85.41162109375, 0 85.411956787109, 2.275224 85.412292480469, 3.351123
85.412628173828, 3.627501 85.412971496582, 2.856613 85.413307189941, 1.508203
85.413650512695, 0 86.921813964844, 0 86.922157287598, 1.944088 86.922508239746, 3.156139
86.9228515625, 3.581079 86.923194885254, 3.024317 86.923545837402, 2.027335
86.923896789551, 0 88.489501953125, 0 88.489852905273, 1.460332 88.490211486816, 2.639437
88.490570068359, 3.536364 88.490921020508, 3.531536 88.491279602051, 2.579778
88.491638183594, 1.312193 88.492004394531, 0 94.771560668945, 0 94.771957397461, 2.432811
94.772354125977, 3.347288 94.772750854492, 3.599695 94.773139953613, 3.027549
94.773536682129, 1.962693 94.773941040039, 0 98.299102783203, 0 98.299514770508, 1.544292
98.299934387207, 2.563079 98.300346374512, 3.289207 98.300765991211, 3.220849
98.30118560791, 2.329082 98.301597595215, 0 98.511596679688, 0 98.512016296387, 1.868444
98.512435913086, 2.934434 98.512855529785, 3.662217 98.513275146484, 3.546012
98.513687133789, 2.632773 98.514106750488, 1.481991 98.514579772949, 0
119.081573486328, 0 119.082130432129, 1.948343 119.08268737793, 3.018727
119.083236694336, 3.398484 119.083793640137, 2.861234 119.084350585937, 1.781098
119.084915161133, 0 123.659950256348, 0 123.660537719727, 2.032209 123.661125183105, 2.827778
123.661712646484, 3.185355 123.662300109863, 2.904251 123.662895202637, 2.136743
123.663497924805, 0 131.983184814453, 0 131.983840942383, 2.062618 131.984481811523, 2.952515
131.985137939453, 3.212838 131.985778808594, 2.74521 131.986434936523, 1.844022
131.987091064453, 0 133.148376464844, 0 133.149032592773, 2.341633 133.149688720703, 3.363699
133.150344848633, 3.763952 133.151000976562, 3.291632 133.151657104492, 2.224948
133.152313232422, 0 134.56706237793, 0 134.567733764648, 2.153063 134.568405151367, 3.056771
134.569076538086, 3.319209 134.569747924805, 2.634559 134.570404052734, 1.343078
134.571090698242, 0 138.955612182617, 0 138.956314086914, 2.265979 138.957015991211, 3.124754
138.957717895508, 3.252505 138.958419799805, 2.577019 138.959121704102, 1.534848
138.959823608398, 0 145.230529785156, 0 145.23127746582, 1.73099 145.232025146484, 2.677422
145.232772827148, 3.085178 145.233520507813, 2.700151 145.234268188477, 1.854768
145.23503112793, 0 150.646224975586, 0 150.647018432617, 1.81591 150.647796630859, 2.992785
150.648590087891, 3.392246 150.649383544922, 2.80242 150.650177001953, 1.700844
150.650970458984, 0 151.072555541992, 0 151.073348999023, 2.375133 151.074142456055, 3.859939
151.074935913086, 5.885597 151.075729370117, 4.258014 151.076522827148, 2.501446
151.077331542969, 0 154.430297851562, 0 154.431121826172, 1.970091 154.431945800781, 2.921641
154.432754516602, 3.298173 154.433578491211, 2.894012 154.43440246582, 1.950929
154.43522644043, 0 154.811004638672, 0 154.811828613281, 2.598578 154.812652587891, 3.444709
154.8134765625, 3.618426 154.814300537109, 2.972905 154.815124511719, 1.897918
154.815963745117, 0 163.530044555664, 0 163.530944824219, 2.942315 163.531829833984, 3.202521
163.532730102539, 2.739165 163.533615112305, 1.81934 163.534515380859, 0
164.879867553711, 0 164.880767822266, 1.975936 164.881683349609, 2.954781
164.882583618164, 3.408937 164.883483886719, 3.084223 164.884399414062, 2.176716
164.885299682617, 0 166.104476928711, 0 166.105392456055, 1.767503 166.106307983398, 2.790544
166.107223510742, 3.427221 166.108139038086, 3.29625 166.10905456543, 2.447761
166.109985351562, 0 170.298614501953, 0 170.299560546875, 1.764005 170.300506591797, 2.993201
170.301452636719, 3.442196 170.30241394043, 2.888365 170.303359985352, 1.79459
170.304306030273, 0 173.952880859375, 0 173.953872680664, 2.113276 173.954849243164, 4.579264
173.955825805664, 7.182921 173.956802368164, 7.426564 173.957794189453, 4.568947
173.958770751953, 1.784876 173.959762573242, 0 176.065841674805, 0 176.066833496094, 1.57199
176.067840576172, 2.742855 176.068832397461, 3.437801 176.069839477539, 3.185179
176.070831298828, 2.086505 176.072174072266, 0 177.073623657227, 0 177.074630737305, 2.278577
177.075637817383, 4.95635 177.076644897461, 12.640846 177.077651977539, 21.899402
177.078659057617, 29.123199 177.079666137695, 23.285641 177.080673217773, 13.266985
177.081680297852, 4.112817 177.08268737793, 0.080966 177.083892822266, 0
178.077728271484, 0 178.078750610352, 2.334195 178.079772949219, 3.283709
178.080780029297, 3.361737 178.081802368164, 4.648198 178.082809448242, 5.227248
178.083831787109, 9.356728 178.084854125977, 19.306086 178.085861206055, 30.744487
178.086883544922, 34.424123 178.087890625, 23.17595 178.088912963867, 11.23499
178.089935302734, 1.42695 178.09065246582, 0 179.08479309082, 0 179.085815429687, 1.899678
179.086837768555, 5.424559 179.087860107422, 12.16052 179.088882446289, 19.54525
179.089920043945, 21.039429 179.090942382812, 13.808079 179.09196472168, 6.51202
179.092987060547, 1.339227 179.093765258789, 0 179.846435546875, 0 179.847473144531, 2.059785
179.848510742188, 3.140376 179.849533081055, 3.534457 179.850570678711, 2.997051
179.851593017578, 1.973128 179.852630615234, 0 179.928985595703, 0 179.930023193359, 1.743129
179.931060791016, 3.098105 179.932083129883, 4.117315 179.933120727539, 4.090616
179.934158325195, 3.0381 179.935180664062, 1.678073 179.936218261719, 0
183.590454101562, 0 183.591506958008, 2.626927 183.592575073242, 3.792995
183.593643188477, 4.339894 183.594696044922, 3.949879 183.595764160156, 2.844941
183.596832275391, 1.620271 183.598236083984, 0 190.079360961914, 0 190.080474853516, 1.605078
190.081604003906, 3.876876 190.082717895508, 10.677132 190.083847045898, 30.985788
190.0849609375, 56.612241 190.086090087891, 80.149698 190.087203979492, 69.857031
190.088333129883, 42.057693 190.089447021484, 16.269638 190.090576171875, 2.722788
190.092376708984, 0 191.089370727539, 0 191.09049987793, 5.918186 191.09162902832, 9.348463
191.092758178711, 18.451208 191.093887329102, 29.912415 191.095016479492, 37.142846
191.096145629883, 27.32338 191.097274780273, 14.396697 191.098403930664, 2.268895
191.098541259766, 0 192.078430175781, 0 192.079559326172, 21.119004 192.080703735352, 8.185217
192.081848144531, 0 192.093627929687, 0 192.094772338867, 93.806916 192.095916748047, 326.517129
192.097045898438, 610.083151 192.098190307617, 1405.061531 192.099334716797, 3867.909241
192.100463867188, 7034.299469 192.101608276367, 10000 192.102737426758, 8810.741425
192.103881835938, 5337.6297 192.105026245117, 2089.003181 192.106155395508, 369.61956
192.107299804687, 52.643073 192.108032226562, 0 192.11555480957, 0 192.118286132813, 34.752411
192.119415283203, 32.75001 192.120559692383, 0 193.097274780273, 0 193.098434448242, 20.232166
193.099578857422, 38.703415 193.100723266602, 68.479294 193.101867675781, 159.683228
193.103012084961, 419.524431 193.10417175293, 706.258297 193.105316162109, 905.374813
193.106460571289, 694.936657 193.107604980469, 401.324844 193.108749389648, 116.798842
193.109909057617, 17.025961 193.111053466797, 1.900863 193.111877441406, 0
227.658187866211, 0 227.659652709961, 2.44677 227.661117553711, 3.400913
227.662582397461, 3.578002 227.6640625, 2.759325 227.66552734375, 1.453634
227.666915893555, 0 233.550811767578, 0 233.552337646484, 2.291001 233.553863525391, 3.256948
233.555389404297, 3.468281 233.556915283203, 2.770131 233.558441162109, 1.605047
233.55989074707, 0 249.86083984375, 0 249.862533569336, 2.3393 249.864227294922, 3.364844
249.865905761719, 4.052625 249.867599487305, 4.084197 249.869293212891, 3.409209
249.870971679687, 2.326163 249.872665405273, 0 250.59553527832, 0 250.597229003906, 2.607071
250.598922729492, 3.73567 250.600631713867, 4.07486 250.602325439453, 3.359601
250.604019165039, 2.100156 250.60563659668, 0 268.083648681641, 0 268.085510253906, 1.892239
268.08740234375, 2.966758 268.089263916016, 3.380655 268.091156005859, 2.924163
268.093017578125, 1.958023 268.094909667969, 0 270.078948974609, 0 270.080841064453, 1.630391
270.082733154297, 3.740904 270.084655761719, 6.115423 270.086547851563, 7.061628
270.088439941406, 5.703173 270.09033203125, 3.48665 270.092224121094, 2.313926
270.094146728516, 0 272.700347900391, 0 272.702270507813, 1.718322 272.704193115234, 2.780268
272.706146240234, 3.359749 272.708068847656, 3.106736 272.709991455078, 2.174597
272.711822509766, 0 281.656829833984, 0 281.658843994141, 2.108075 281.660858154297, 3.132926
281.662902832031, 3.573627 281.664916992188, 3.06496 281.666931152344, 1.892776
281.668853759766, 0 296.390106201172, 0 296.392272949219, 2.411518 296.394470214844, 3.577913
296.396636962891, 4.113952 296.398834228516, 3.547929 296.401000976562, 2.28861
296.403198242187, 0 297.102813720703, 0 297.10498046875, 0.718304 297.107177734375, 3.632688
297.109375, 7.449914 297.111572265625, 10.72109 297.113739013672, 9.297585
297.115936279297, 5.651716 297.118133544922, 2.480783 297.120330810547, 0
299.119171142578, 0 299.121398925781, 1.388546 299.123596191406, 2.785796
299.125823974609, 4.092388 299.128021240234, 5.478029 299.130249023438, 3.951054
299.132446289063, 2.531713 299.134674072266, 0 300.977416992188, 0 300.979675292969, 1.574415
300.981903076172, 2.891111 300.984130859375, 4.691612 300.986358642578, 6.275209
300.988586425781, 4.797956 300.990844726562, 2.224134 300.993072509766, 0
309.080718994141, 0 309.083038330078, 2.495949 309.085357666016, 3.457319
309.087677001953, 3.740128 309.090026855469, 3.067834 309.092346191406, 1.770716
309.095672607422, 0 311.118194580078, 0 311.120544433594, 2.580725 311.122894287109, 7.365312
311.125244140625, 14.976862 311.127563476562, 23.179545 311.129913330078, 23.167957
311.132263183594, 14.373308 311.134613037109, 6.282213 311.136962890625, 0.697572
311.138305664063, 0 313.114593505859, 0 313.116973876953, 0.652898 313.119323730469, 2.78025
313.121704101562, 6.089456 313.124084472656, 9.790196 313.126434326172, 11.434291
313.128814697266, 8.571649 313.131195068359, 4.902128 313.133544921875, 1.632284
313.135803222656, 0 319.633697509766, 0 319.636138916016, 1.170485 319.638580322266, 2.916018
319.641021728516, 3.963722 319.643463134766, 3.545463 319.645904541016, 2.035751
319.648620605469, 0 324.973999023438, 0 324.976501464844, 1.675261 324.97900390625, 4.31473
324.981506347656, 13.506037 324.984008789062, 25.28103 324.986511230469, 36.265793
324.989013671875, 31.63411 324.991516113281, 18.919766 324.994018554687, 7.33635
324.996551513672, 1.575818 324.998779296875, 0 325.277099609375, 0 325.279602050781, 1.942229
325.282104492188, 2.898718 325.284637451172, 3.347849 325.287139892578, 2.812008
325.289642333984, 1.565419 325.292144775391, 0 325.978240966797, 0 325.980743408203, 2.222814
325.983276367188, 5.768697 325.985778808594, 9.718472 325.988311767578, 11.100722
325.990814208984, 8.005533 325.993347167969, 4.47306 325.995849609375, 1.695926
325.998352050781, 0 326.977294921875, 0 326.979797363281, 2.180054 326.982330322266, 4.218033
326.98486328125, 5.531298 326.987396240234, 3.871667 326.989929199219, 2.549063
326.992462158203, 0 327.136657714844, 0 327.139190673828, 0.787424 327.141693115234, 3.419146
327.144226074219, 6.496458 327.146759033203, 8.976122 327.149291992188, 7.55223
327.151824951172, 4.424452 327.154357910156, 1.761811 327.156890869141, 0
333.999206542969, 0 334.001831054687, 1.908268 334.004425048828, 2.907733
334.007049560547, 3.239277 334.009643554687, 2.794525 334.012268066406, 1.955374
334.014739990234, 0 342.146514892578, 0 342.149200439453, 2.171135 342.151916503906, 2.948168
342.154632568359, 3.245567 342.157318115234, 2.853918 342.160034179687, 2.000333
342.162750244141, 0 342.989837646484, 0 342.992553710938, 1.940747 342.995269775391, 3.480818
342.997985839844, 4.160308 343.000701904297, 3.609623 343.00341796875, 2.290887
343.006103515625, 0 352.555114746094, 0 352.557952880859, 1.983661 352.560791015625, 2.853025
352.563598632812, 3.262123 352.566436767578, 2.924968 352.569274902344, 2.023157
352.572113037109, 0 353.650451660156, 0 353.6533203125, 2.310384 353.656158447266, 3.324702
353.658996582031, 3.702837 353.661834716797, 3.070859 353.664672851562, 1.805608
353.667541503906, 0 
##END=$$ End of the data block
