##TITLE=$$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/Spectrus 2014 v 14.02
##TIC=146787.593750
##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=642
##FIRSTX=87.14238739
##LASTX=353.23825073
##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)
87.142387390137, 0 87.142738342285, 8.214398 87.143089294434, 13.035002
87.143432617187, 15.199856 87.143783569336, 13.616113 87.144134521484, 9.51514
87.144470214844, 0 90.034545898438, 0 90.034912109375, 10.004821 90.035278320312, 13.794678
90.03564453125, 15.4082 90.036010742187, 14.115652 90.036376953125, 10.495203
90.036743164063, 0 90.845153808594, 0 90.845527648926, 11.324519 90.845893859863, 15.530005
90.846267700195, 16.242321 90.846633911133, 13.377613 90.847007751465, 9.149355
90.847373962402, 0 92.97331237793, 0 92.973701477051, 6.618658 92.974082946777, 12.186598
92.974464416504, 14.861299 92.974853515625, 12.816431 92.975234985352, 8.538745
92.975616455078, 0 94.311141967773, 0 94.311531066895, 6.892544 94.31192779541, 12.085318
94.312316894531, 13.855503 94.312713623047, 11.548173 94.313102722168, 7.304789
94.313491821289, 0 95.556449890137, 0 95.556854248047, 10.693321 95.557250976562, 14.640646
95.557655334473, 15.693288 95.558052062988, 13.241205 95.558448791504, 8.717854
95.55884552002, 0 96.74878692627, 0 96.74919128418, 9.5192 96.74959564209, 13.737038
96.750007629395, 14.525141 96.750411987305, 11.640395 96.750816345215, 7.031256
96.751220703125, 0 98.981101989746, 0 98.981521606445, 10.522147 98.981941223145, 15.466188
98.982360839844, 16.788426 98.982780456543, 13.440378 98.983207702637, 7.880966
98.983619689941, 0 101.804664611816, 0 101.805107116699, 6.752615 101.805541992188, 11.645027
101.80598449707, 14.907648 101.806427001953, 14.206527 101.806861877441, 9.945656
101.807304382324, 0 101.83455657959, 0 101.834991455078, 7.849978 101.835433959961, 13.188289
101.835876464844, 16.067778 101.836311340332, 14.890884 101.836753845215, 10.621022
101.837188720703, 0 103.493560791016, 0 103.494010925293, 6.525385 103.49446105957, 11.90862
103.494911193848, 15.139012 103.495361328125, 14.842854 103.495811462402, 11.524402
103.49626159668, 7.187442 103.496688842773, 0 114.081161499023, 0 114.081680297852, 8.215799
114.082206726074, 11.729657 114.082725524902, 13.774864 114.08324432373, 12.968001
114.083770751953, 9.72271 114.084289550781, 0 115.255233764648, 0 115.255767822266, 11.458376
115.256294250488, 13.677342 115.256828308105, 13.980335 115.257354736328, 11.667612
115.257881164551, 7.716365 115.258430480957, 0 119.047653198242, 0 119.048210144043, 6.618235
119.048767089844, 27.859628 119.049324035645, 60.567838 119.049873352051, 95.995772
119.050430297852, 102.252376 119.050987243652, 69.011259 119.051544189453, 35.177109
119.052101135254, 8.309354 119.052627563477, 0 120.497787475586, 0 120.498352050781, 7.066433
120.498924255371, 12.373128 120.499488830566, 14.884414 120.500053405762, 13.27695
120.500617980957, 9.10201 120.501182556152, 0 121.02806854248, 0 121.02864074707, 10.160312
121.02921295166, 20.742048 121.029777526855, 25.675756 121.030349731445, 17.004509
121.030921936035, 9.505346 121.03148651123, 0 122.035720825195, 0 122.03630065918, 10.028751
122.036880493164, 15.905322 122.037452697754, 17.692262 122.038032531738, 14.031427
122.038604736328, 7.683168 122.039184570312, 0 122.064567565918, 0 122.065139770508, 8.811188
122.065719604492, 13.864769 122.066299438477, 15.634127 122.066871643066, 13.334939
122.067451477051, 9.064195 122.068023681641, 0 123.679168701172, 0 123.679756164551, 10.636687
123.68034362793, 16.196653 123.680931091309, 19.33993 123.681518554687, 17.572373
123.682106018066, 11.853898 123.682693481445, 5.885855 123.683280944824, 0
126.033065795898, 0 126.033676147461, 10.579007 126.034278869629, 14.813863
126.034889221191, 16.042851 126.035491943359, 13.510677 126.036094665527, 9.076585
126.036697387695, 0 129.017227172852, 0 129.017852783203, 8.580759 129.018478393555, 20.147175
129.019104003906, 32.0164 129.019729614258, 28.513271 129.020370483398, 15.61725
129.02099609375, 4.65923 129.021606445313, 0 135.042221069336, 0 135.042892456055, 3.685956
135.043563842773, 17.495258 135.044235229492, 33.522937 135.044906616211, 45.113921
135.04557800293, 34.151134 135.046249389648, 17.757702 135.046920776367, 3.455302
135.047653198242, 0 136.048217773438, 0 136.048904418945, 11.177403 136.049575805664, 13.376659
136.050262451172, 28.938222 136.050933837891, 89.977616 136.051620483398, 240.629745
136.052291870117, 403.976202 136.052978515625, 499.504232 136.053649902344, 370.716953
136.054336547852, 207.632422 136.05500793457, 60.49217 136.055694580078, 11.408132
136.056289672852, 0 137.053695678711, 0 137.054382324219, 6.259748 137.055068969727, 12.923294
137.055755615234, 18.970804 137.056442260742, 26.668498 137.05712890625, 17.122203
137.057815551758, 10.439744 137.058502197266, 0 139.854675292969, 0 139.855392456055, 9.144291
139.856094360352, 14.04839 139.856796264648, 15.598612 139.857513427734, 12.269011
139.858215332031, 6.561688 139.858917236328, 0 143.431457519531, 0 143.432205200195, 10.013366
143.43293762207, 14.5859 143.433670043945, 16.020223 143.43440246582, 12.924486
143.435134887695, 6.947574 143.435852050781, 0 150.028854370117, 0 150.029647827148, 6.863865
150.03044128418, 13.197254 150.031219482422, 16.953564 150.032012939453, 15.766811
150.032791137695, 10.562549 150.033660888672, 0 151.069732666016, 0 151.070526123047, 11.530985
151.071319580078, 35.335541 151.072113037109, 63.099098 151.072906494141, 115.440214
151.073699951172, 354.453301 151.074493408203, 1122.45779 151.075286865234, 2099.918175
151.076080322266, 3039.830017 151.076873779297, 2743.306923 151.077667236328, 1696.512032
151.078460693359, 728.135967 151.079254150391, 192.941177 151.080062866211, 58.474535
151.080856323242, 54.439211 151.081649780273, 30.588424 151.082443237305, 3.958589
151.083160400391, 0 152.075561523438, 0 152.076354980469, 6.133015 152.077163696289, 23.02953
152.07795715332, 75.667143 152.078765869141, 135.691035 152.079559326172, 183.881271
152.080368041992, 149.02432 152.081176757813, 87.093443 152.081970214844, 30.474213
152.082778930664, 6.720756 152.083572387695, 0 159.02702331543, 0 159.027877807617, 7.094935
159.028747558594, 16.586956 159.029602050781, 25.622493 159.030456542969, 17.690262
159.031311035156, 11.411886 159.032180786133, 0 159.092254638672, 0 159.093109130859, 8.369312
159.093963623047, 12.645884 159.094833374023, 14.710137 159.095687866211, 13.193075
159.096542358398, 8.941902 159.097442626953, 0 163.032363891602, 0 163.033248901367, 8.77088
163.034149169922, 19.108805 163.035034179687, 31.773281 163.035934448242, 47.302073
163.036819458008, 143.407071 163.037704467773, 480.593061 163.038604736328, 948.523712
163.039489746094, 1430.99556 163.040374755859, 1369.078159 163.041275024414, 865.860367
163.04216003418, 398.71192 163.043045043945, 109.700322 163.0439453125, 35.872367
163.044830322266, 31.808025 163.04573059082, 20.561962 163.046615600586, 6.239745
163.047424316406, 0 173.042846679687, 0 173.043823242187, 9.23707 173.044799804687, 32.18216
173.045776367187, 101.416385 173.046737670898, 180.812609 173.047714233398, 247.576427
173.048690795898, 205.723906 173.049667358398, 121.858299 173.050643920898, 45.713043
173.051620483398, 9.699868 173.052581787109, 0 174.053237915039, 0 174.054214477539, 9.697917
174.055206298828, 18.989012 174.056182861328, 28.134704 174.057174682617, 17.100056
174.058151245117, 11.840156 174.059127807617, 0 177.016098022461, 0 177.017105102539, 11.543708
177.018112182617, 15.217131 177.019119262695, 15.828182 177.020126342773, 13.16241
177.021133422852, 8.703892 177.021987915039, 0 177.035095214844, 0 177.036102294922, 2.046653
177.037109375, 17.249073 177.038116455078, 50.784528 177.039123535156, 87.590384
177.040130615234, 105.626976 177.041137695312, 76.634109 177.042144775391, 41.725472
177.043151855469, 13.588972 177.044158935547, 5.658252 177.045318603516, 0
179.031173706055, 0 179.032196044922, 11.453184 179.033218383789, 23.644122
179.034240722656, 31.929237 179.035278320313, 24.740981 179.03630065918, 12.684214
179.037322998047, 1.474204 179.03840637207, 0 184.411041259766, 0 184.412109375, 9.533463
184.413177490234, 13.895257 184.414245605469, 14.923915 184.415313720703, 12.390433
184.416397094727, 8.172274 184.417495727539, 0 188.06428527832, 0 188.065383911133, 11.085974
188.066497802734, 18.833977 188.067596435547, 62.554711 188.068695068359, 214.729834
188.069808959961, 432.648802 188.070907592773, 661.103678 188.072006225586, 646.07296
188.073120117188, 412.633228 188.07421875, 195.548809 188.075317382812, 54.208559
188.076431274414, 15.721774 188.077529907227, 11.069164 188.078598022461, 0
189.070129394531, 0 189.071243286133, 4.768549 189.072357177734, 19.608913
189.073455810547, 37.387988 189.074569702148, 51.900482 189.07568359375, 42.436883
189.076797485352, 24.056855 189.077911376953, 8.236256 189.079010009766, 0
195.041610717773, 0 195.042785644531, 7.609998 195.0439453125, 15.423712
195.045104980469, 17.964388 195.046279907227, 60.802859 195.047439575195, 235.321379
195.048599243164, 580.047131 195.049774169922, 954.530716 195.050933837891, 1099.055576
195.052108764648, 776.859379 195.053268432617, 421.736622 195.054428100586, 131.275463
195.055603027344, 41.007355 195.056762695312, 23.93773 195.05793762207, 17.279382
195.059097290039, 2.950891 195.060333251953, 0 196.152313232422, 0 196.15348815918, 7.882606
196.154663085938, 13.03561 196.155838012695, 16.093042 196.157012939453, 15.245129
196.158187866211, 11.051553 196.159362792969, 0 199.937835693359, 0 199.939041137695, 8.640551
199.940246582031, 13.832009 199.941467285156, 15.591836 199.942672729492, 12.923136
199.943878173828, 7.751072 199.945220947266, 0 223.926025390625, 0 223.927459716797, 11.675777
223.928894042969, 15.071911 223.930328369141, 15.653032 223.931762695313, 12.598304
223.933197021484, 7.421454 223.934707641602, 0 230.625625610352, 0 230.62712097168, 8.329836
230.628616333008, 12.454938 230.630126953125, 15.950082 230.631622314453, 16.203524
230.633117675781, 12.704825 230.634613037109, 7.166865 230.636108398438, 0
230.742538452148, 0 230.744049072266, 9.470917 230.745544433594, 15.560713
230.747039794922, 19.444171 230.74853515625, 18.155695 230.750045776367, 12.459987
230.751541137695, 5.920939 230.753036499023, 0 231.27880859375, 0 231.280303955078, 8.141307
231.281814575195, 13.255374 231.283325195312, 15.934302 231.284820556641, 14.158043
231.286331176758, 9.157037 231.28791809082, 0 243.088668823242, 0 243.090286254883, 11.286007
243.091903686523, 14.26632 243.093536376953, 14.673719 243.095153808594, 12.404288
243.096771240234, 8.451167 243.098388671875, 0 250.899368286133, 0 250.901062011719, 6.970365
250.902755737305, 12.904832 250.90446472168, 16.761282 250.906158447266, 15.894295
250.907867431641, 11.112345 250.90966796875, 0 263.070343017578, 0 263.072174072266, 10.824335
263.073974609375, 16.970281 263.075805664062, 22.546436 263.07763671875, 15.594168
263.079467773438, 12.849578 263.081298828125, 7.462917 263.083129882813, 0
279.846954345703, 0 279.848968505859, 3.608736 279.850982666016, 15.159057
279.852966308594, 29.295015 279.85498046875, 43.582058 279.856994628906, 41.83875
279.858978271484, 26.875696 279.860992431641, 12.722053 279.863006591797, 3.053805
279.864929199219, 0 280.850982666016, 0 280.852996826172, 3.239697 280.855010986328, 15.391348
280.857025146484, 36.004654 280.859039306641, 59.055799 280.861053466797, 66.134369
280.863067626953, 45.9824 280.865081787109, 24.234524 280.867095947266, 6.674868
280.869201660156, 0 285.072265625, 0 285.074340820313, 7.37436 285.076385498047, 13.933066
285.078460693359, 18.389805 285.080505371094, 17.909589 285.082580566406, 12.93785
285.084625244141, 0 291.119903564453, 0 291.122009277344, 9.842733 291.124145507812, 13.900441
291.126281738281, 15.997455 291.128387451172, 14.525694 291.130523681641, 10.166961
291.132659912109, 0 295.074066162109, 0 295.076232910156, 4.749429 295.078399658203, 14.63795
295.08056640625, 24.533202 295.082733154297, 21.717575 295.084899902344, 12.470858
295.087066650391, 0 296.063201904297, 0 296.065368652344, 6.294734 296.067565917969, 14.087205
296.069732666016, 18.898243 296.071929931641, 14.38953 296.074096679687, 4.815309
296.076934814453, 0 297.852508544922, 0 297.854705810547, 4.758246 297.856903076172, 15.195872
297.859100341797, 48.013106 297.861297607422, 90.819299 297.863494873047, 131.141925
297.865692138672, 115.709984 297.867889404297, 69.158882 297.870086669922, 25.599548
297.872314453125, 3.942009 297.873840332031, 0 298.1357421875, 0 298.137939453125, 6.094798
298.14013671875, 18.841194 298.142333984375, 33.692512 298.14453125, 43.260071
298.146759033203, 32.719722 298.148956298828, 17.828174 298.151153564453, 3.945159
298.153350830078, 0 304.156280517578, 0 304.158538818359, 7.968905 304.160797119141, 13.234656
304.1630859375, 16.134618 304.165344238281, 14.884579 304.167633056641, 10.195084
304.169891357422, 0 308.120635986328, 0 308.122924804687, 11.153217 308.125244140625, 19.52368
308.127563476562, 29.928797 308.1298828125, 28.939071 308.132202148438, 17.666531
308.134490966797, 11.233386 308.136749267578, 0 310.094482421875, 0 310.096832275391, 3.025302
310.099151611328, 15.084399 310.101501464844, 62.187594 310.103820800781, 160.853755
310.106170654297, 268.737864 310.108489990234, 317.924857 310.11083984375, 228.406692
310.113159179687, 125.587213 310.115509033203, 38.108197 310.117858886719, 9.86586
310.120208740234, 0 311.103851318359, 0 311.106201171875, 9.508895 311.108551025391, 29.640207
311.110900878906, 53.021491 311.113250732422, 75.193763 311.115600585937, 70.532793
311.117950439453, 45.87152 311.120300292969, 22.884497 311.122650146484, 6.845543
311.125, 0 312.115814208984, 0 312.1181640625, 12.199646 312.120513916016, 28.944916
312.122863769531, 40.371305 312.125244140625, 35.89969 312.127593994141, 20.853229
312.129943847656, 6.864293 312.13232421875, 0 316.861358642578, 0 316.86376953125, 8.262242
316.866180419922, 13.060649 316.868591308594, 15.615053 316.871002197266, 14.616357
316.873413085938, 10.696485 316.875823974609, 0 323.065643310547, 0 323.068115234375, 1.856242
323.070617675781, 13.934772 323.073089599609, 33.750454 323.075592041016, 55.157924
323.078063964844, 56.018561 323.08056640625, 35.349143 323.083038330078, 16.055556
323.085510253906, 3.817897 323.088562011719, 0 323.10595703125, 0 323.108428955078, 4.952412
323.110900878906, 20.403355 323.113403320313, 40.723273 323.115875244141, 59.753221
323.118377685547, 52.298754 323.120849609375, 29.939023 323.123352050781, 9.935644
323.125762939453, 0 324.074615478516, 0 324.077117919922, 4.477073 324.07958984375, 21.371338
324.082092285156, 73.194367 324.084594726562, 138.363051 324.087097167969, 198.099339
324.089599609375, 172.845662 324.092071533203, 103.665411 324.094573974609, 38.643062
324.097076416016, 3.766815 324.099334716797, 0 324.109313964844, 0 324.11181640625, 5.821045
324.114318847656, 31.723186 324.116790771484, 75.573277 324.119293212891, 121.429038
324.121795654297, 151.29447 324.124298095703, 122.86272 324.126800537109, 73.418319
324.129302978516, 28.634578 324.131774902344, 3.7526 324.134033203125, 0
325.107391357422, 0 325.109924316406, 4.479633 325.112426757812, 34.572905
325.114929199219, 86.056954 325.117431640625, 183.120131 325.119934082031, 274.318004
325.122436523438, 832.290077 325.124969482422, 2879.372787 325.127471923828, 6129.549408
325.129974365234, 9632.208252 325.132476806641, 10000 325.134979248047, 6605.580902
325.137512207031, 3314.9086 325.140014648438, 970.642376 325.142517089844, 330.674338
325.14501953125, 272.758794 325.147521972656, 210.168529 325.150024414063, 85.519493
325.152557373047, 29.970717 325.155059814453, 0 326.117950439453, 0 326.120452880859, 18.227531
326.122985839844, 39.749798 326.12548828125, 136.851013 326.128021240234, 472.65501
326.130523681641, 1095.53194 326.133056640625, 1772.094917 326.135589599609, 1989.790726
326.138092041016, 1387.579441 326.140625, 744.544697 326.143127441406, 223.632789
326.145660400391, 61.239165 326.148162841797, 37.004456 326.150695800781, 33.686137
326.153228759766, 15.868473 326.155731201172, 1.194902 326.158203125, 0
327.406677246094, 0 327.409210205078, 11.299183 327.411743164063, 15.651776
327.414276123047, 17.35228 327.416809082031, 15.233111 327.419342041016, 10.411774
327.421875, 0 351.264038085937, 0 351.266876220703, 10.277434 351.269683837891, 14.850509
351.272491455078, 16.714136 351.275329589844, 14.311282 351.278137207031, 9.081029
351.280944824219, 0 353.218383789063, 0 353.221221923828, 8.489098 353.224060058594, 13.227478
353.226898193359, 17.104149 353.229736328125, 17.935815 353.232574462891, 14.906806
353.235412597656, 9.788197 353.238250732422, 0 
##END=$$ End of the data block
