##TITLE=$$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/Spectrus 2014 v 14.02
##TIC=29166762.000000
##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=409
##FIRSTX=81.33402252
##LASTX=352.49566650
##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)
81.334022521973, 0 81.334342956543, 0.934678 81.334655761719, 1.569599
81.334968566895, 1.996157 81.33528137207, 1.915976 81.335594177246, 1.320615
81.335906982422, 0 82.223388671875, 0 82.223709106445, 0.838285 82.224029541016, 2.054665
82.224349975586, 2.55513 82.224670410156, 2.065394 82.224983215332, 1.232943
82.225311279297, 0 85.007949829102, 0 85.008285522461, 0.978323 85.00862121582, 1.571276
85.00895690918, 1.993852 85.009292602539, 1.980543 85.009628295898, 1.504343
85.009979248047, 0 91.768371582031, 0 91.768745422363, 1.266214 91.76912689209, 1.737799
91.769500732422, 1.89333 91.769874572754, 1.666475 91.77025604248, 1.183825
91.770629882813, 0 92.551986694336, 0 92.552368164062, 0.948237 92.552749633789, 1.587648
92.553131103516, 1.932826 92.553512573242, 1.738102 92.553894042969, 1.114142
92.554275512695, 0 93.880241394043, 0 93.880630493164, 0.969344 93.881019592285, 1.575667
93.881408691406, 2.009764 93.881797790527, 2.001504 93.882186889648, 1.547782
93.88257598877, 0.898059 93.882965087891, 0 94.41626739502, 0 94.416656494141, 1.022471
94.417045593262, 1.675338 94.417442321777, 1.968701 94.417831420898, 1.707787
94.418228149414, 1.068108 94.418632507324, 0 99.433799743652, 0 99.434219360352, 1.195497
99.434646606445, 1.86326 99.435066223145, 2.143476 99.435493469238, 1.877293
99.435920715332, 1.251091 99.436347961426, 0 102.469047546387, 0 102.46949005127, 0.94185
102.469932556152, 1.678182 102.470375061035, 2.060844 102.470817565918, 1.8899
102.471267700195, 1.34148 102.471710205078, 0 103.546569824219, 0 103.547027587891, 1.174486
103.547477722168, 1.724745 103.547927856445, 2.049773 103.548377990723, 2.011484
103.548828125, 1.645224 103.549278259277, 1.114905 103.549728393555, 0
104.115798950195, 0 104.116249084473, 1.075312 104.116706848145, 1.785562
104.117156982422, 2.19733 104.117614746094, 2.044206 104.118072509766, 1.397636
104.118530273437, 0 105.388618469238, 0 105.389083862305, 1.053011 105.389541625977, 1.6528
105.390007019043, 1.924952 105.390472412109, 1.689922 105.390930175781, 1.101013
105.391426086426, 0 117.810279846191, 0 117.810829162598, 1.423346 117.811378479004, 1.907071
117.811920166016, 1.992282 117.812469482422, 1.592124 117.813018798828, 0.914077
117.813575744629, 0 123.089698791504, 0 123.090286254883, 1.318216 123.090873718262, 1.897852
123.091453552246, 2.029081 123.092041015625, 1.593266 123.092620849609, 0.864394
123.093223571777, 0 130.012145996094, 0 130.012771606445, 1.316356 130.013412475586, 2.169339
130.014053344727, 3.163794 130.014678955078, 2.386234 130.015319824219, 1.493147
130.01594543457, 0 130.372375488281, 0 130.373001098633, 1.285459 130.373641967773, 1.937643
130.374282836914, 2.249327 130.374908447266, 2.021428 130.375549316406, 1.392136
130.376205444336, 0 135.112823486328, 0 135.113494873047, 1.478021 135.114166259766, 2.94031
135.114837646484, 4.066999 135.115509033203, 3.385984 135.116180419922, 1.972856
135.116851806641, 1.258168 135.117538452148, 0 143.541778564453, 0 143.542526245117, 1.311779
143.543258666992, 1.909252 143.543991088867, 2.000517 143.544723510742, 1.609937
143.545455932617, 1.074059 143.546203613281, 0 144.629104614258, 0 144.629852294922, 1.424561
144.630584716797, 2.040061 144.631332397461, 2.221837 144.632080078125, 1.875155
144.632827758789, 1.227033 144.633560180664, 0 145.202835083008, 0 145.203582763672, 1.274709
145.204330444336, 1.925655 145.205078125, 2.196444 145.205825805664, 1.957949
145.206588745117, 1.395031 145.207336425781, 0 147.684127807617, 0 147.68489074707, 1.115973
147.685668945313, 1.664313 147.686431884766, 1.897397 147.687194824219, 1.595892
147.687973022461, 0.909909 147.688735961914, 0 149.20556640625, 0 149.206344604492, 1.108159
149.207138061523, 1.661269 149.207916259766, 1.956155 149.208694458008, 1.844025
149.20947265625, 1.396796 149.21028137207, 0 170.384185791016, 0 170.385131835938, 1.107259
170.386077880859, 1.733838 170.38703918457, 2.16962 170.387985229492, 2.147811
170.388931274414, 1.636865 170.389892578125, 0.932205 170.390838623047, 0
172.916473388672, 0 172.917449951172, 1.44005 172.918426513672, 2.011995
172.919387817383, 2.14473 172.920364379883, 1.757438 172.921340942383, 1.099518
172.922317504883, 0 173.950927734375, 0 173.951904296875, 1.122842 173.952880859375, 1.876523
173.953872680664, 2.382177 173.954849243164, 2.344166 173.955825805664, 0.760944
173.956817626953, 0 176.819595336914, 0 176.820602416992, 1.026254 176.82160949707, 1.917794
176.822616577148, 2.526988 176.823623657227, 2.464017 176.824630737305, 1.791935
176.825637817383, 0.984303 176.826644897461, 0 177.068237304687, 0 177.069244384766, 0.663427
177.070251464844, 3.292502 177.071258544922, 3.256272 177.072265625, 2.156215
177.073272705078, 0.259597 177.073867797852, 0.228262 177.07487487793, 5.216157
177.075897216797, 18.842405 177.076904296875, 32.75322 177.077911376953, 41.980278
177.078918457031, 31.826118 177.079925537109, 18.347694 177.080932617187, 6.42374
177.081939697266, 2.276523 177.082946777344, 0.850544 177.084365844727, 0
178.077194213867, 0 178.078201293945, 1.391153 178.079223632813, 1.955041
178.080230712891, 2.549624 178.081253051758, 1.917096 178.083251953125, 2.347316
178.084274291992, 2.49247 178.085296630859, 4.949101 178.086303710938, 8.282994
178.087326049805, 10.091987 178.088333129883, 6.940649 178.08935546875, 3.228277
178.090377807617, 0 179.08659362793, 0 179.087615966797, 1.221982 179.088638305664, 1.913309
179.089660644531, 2.227512 179.090682983398, 1.906426 179.091705322266, 1.129751
179.092742919922, 0 183.472412109375, 0 183.473480224609, 1.187377 183.474533081055, 1.730403
183.475601196289, 2.057402 183.476669311523, 1.933219 183.477722167969, 1.407457
183.47917175293, 0 190.078277587891, 0 190.079391479492, 1.015945 190.080520629883, 2.943004
190.081634521484, 4.802951 190.082763671875, 10.466921 190.083877563477, 28.994352
190.084991455078, 54.793417 190.086120605469, 80.600303 190.08723449707, 75.263768
190.088363647461, 46.50265 190.089477539062, 19.861265 190.090606689453, 3.663488
190.091720581055, 0 191.089492797852, 0 191.090621948242, 0.304974 191.091751098633, 4.291756
191.092880249023, 8.0304 191.094009399414, 12.968066 191.095138549805, 16.911328
191.096267700195, 13.397823 191.097396850586, 7.287475 191.098526000977, 1.398352
191.098541259766, 0 192.087539672852, 0 192.088668823242, 38.78563 192.089813232422, 0
192.091232299805, 0 192.092361450195, 56.170171 192.093505859375, 127.225637
192.094635009766, 289.198327 192.095779418945, 422.954845 192.096923828125, 570.919561
192.098052978516, 1253.71933 192.099197387695, 3616.412735 192.100341796875, 6821.564484
192.101470947266, 10000 192.102615356445, 9240.590668 192.103744506836, 5710.281754
192.104888916016, 2444.434738 192.106033325195, 510.616875 192.107162475586, 52.076006
192.108032226562, 0 192.109176635742, 0 192.110305786133, 74.026924 192.111038208008, 0
192.111450195313, 67.316175 193.09489440918, 0 193.096054077148, 6.195768
193.097198486328, 13.636024 193.098342895508, 30.249926 193.099487304687, 38.335755
193.100631713867, 53.670114 193.101791381836, 121.681118 193.102935791016, 333.849883
193.104080200195, 576.080322 193.105224609375, 764.408302 193.106384277344, 613.828373
193.107528686523, 360.333586 193.108673095703, 120.07916 193.109817504883, 20.248529
193.110961914062, 0 194.151275634766, 0 194.152435302734, 1.219038 194.153579711914, 1.733916
194.154739379883, 1.997367 194.155899047852, 1.853293 194.15705871582, 1.35908
194.158233642578, 0 198.830856323242, 0 198.832046508789, 1.118495 198.833251953125, 1.971367
198.834457397461, 2.558715 198.835647583008, 2.487821 198.836853027344, 1.817685
198.838043212891, 1.01072 198.83918762207, 0 206.697113037109, 0 206.698394775391, 1.024176
206.699661254883, 1.849185 206.700927734375, 2.249549 206.702209472656, 1.973891
206.703475952148, 1.235362 206.704635620117, 0 241.077896118164, 0 241.079498291016, 1.058662
241.081100463867, 1.741234 241.082702636719, 2.132449 241.08430480957, 1.880085
241.085906982422, 1.119044 241.087341308594, 0 264.375579833984, 0 264.37744140625, 1.408359
264.379272460938, 2.122636 264.381103515625, 2.455271 264.382934570313, 2.242968
264.384796142578, 1.65002 264.386627197266, 1.059357 264.38916015625, 0
266.118469238281, 0 266.120330810547, 0.232846 266.122192382812, 1.735904
266.124053955078, 5.511046 266.125915527344, 10.667797 266.127777099609, 15.957153
266.129608154297, 15.290453 266.131469726563, 9.500105 266.133331298828, 4.132799
266.135192871094, 0.526352 266.136352539062, 0 266.621643066406, 0 266.623504638672, 0.436984
266.625366210938, 2.083668 266.627227783203, 4.040116 266.629089355469, 5.708413
266.630950927734, 4.776964 266.6328125, 2.730644 266.634674072266, 0.963649
266.636535644531, 0 271.732269287109, 0 271.734191894531, 1.257341 271.736083984375, 1.906318
271.738006591797, 2.08825 271.739929199219, 1.684086 271.741851806641, 0.993219
271.743560791016, 0 295.521270751953, 0 295.523468017578, 1.014744 295.525634765625, 1.780583
295.527801513672, 2.095403 295.529968261719, 1.798238 295.532135009766, 1.157905
295.535064697266, 0 311.117950439453, 0 311.120300292969, 0.835903 311.122619628906, 3.274158
311.124969482422, 7.081646 311.127319335937, 11.294534 311.129669189453, 12.120172
311.132019042969, 8.089475 311.134368896484, 4.114882 311.13671875, 0.971497
311.138305664063, 0 313.515441894531, 0 313.517822265625, 1.109959 313.520202636719, 1.80195
313.522552490234, 2.164545 313.524932861328, 1.976272 313.527313232422, 1.372873
313.529571533203, 0 327.139190673828, 0 327.141693115234, 1.497024 327.144226074219, 2.78761
327.146759033203, 4.213789 327.149291992188, 3.920852 327.151824951172, 2.329404
327.154357910156, 1.400202 327.15673828125, 0 342.141082763672, 0 342.143798828125, 0.691788
342.146514892578, 3.737647 342.149200439453, 4.645753 342.151916503906, 2.893207
342.154632568359, 0 342.160034179687, 0 342.162750244141, 0.549165 342.165435791016, 4.363496
342.168151855469, 7.388055 342.170867919922, 6.130125 342.173583984375, 3.667207
342.17626953125, 0.504938 342.178985595703, 0 352.478698730469, 0 352.481506347656, 1.373449
352.484344482422, 1.995641 352.487182617188, 2.257479 352.490020751953, 2.032393
352.492828369141, 1.484583 352.495666503906, 0 
##END=$$ End of the data block
