##TITLE=$$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/Spectrus 2014 v 14.02
##TIC=18063.501953
##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=599
##FIRSTX=101.55126953
##LASTX=413.80065918
##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)
101.551268465103, 0 101.551706129571, 29.505095 101.552143796869, 38.962498
101.552581466996, 42.89687 101.553019139952, 37.90004 101.553456815738, 25.217462
101.553895835777, 0 102.067483644945, 0 102.067924650821, 25.751063 102.068365659555, 37.470248
102.068806671147, 42.114928 102.069247685597, 36.748385 102.069688702906, 24.026451
102.070132493642, 0 103.133738013, 0 103.134185947392, 26.955259 103.134633884702, 40.324441
103.13508182493, 44.76603 103.135529768077, 37.664214 103.135977714142, 23.637484
103.136440917433, 0 109.062906739798, 0 109.063393851887, 20.913818 109.063880967239, 55.530798
109.064368085855, 89.046782 109.064855207735, 78.478128 109.065342332878, 47.166085
109.065829461284, 21.438144 109.066321720118, 0 111.037274940341, 0 111.037775339428, 26.298159
111.038275741898, 39.108917 111.038776147751, 44.125095 111.039276556987, 36.493123
111.039776969605, 20.361742 111.040280749892, 0 112.332520696845, 0 112.333029877131, 25.164679
112.333539060879, 42.451385 112.334048248089, 53.455597 112.334557438761, 48.633879
112.335066632895, 30.577439 112.335581599365, 0 114.587987873577, 0 114.588512465956, 33.433682
114.589037061938, 45.939845 114.589561661522, 48.910412 114.590086264708, 41.56144
114.590610871497, 30.020615 114.591136568743, 0 115.006707114483, 0 115.007234584882, 33.978942
115.00776205891, 47.359523 115.008289536567, 48.436615 115.008817017853, 36.34851
115.009344502767, 18.460287 115.009882345493, 0 119.032185394009, 0 119.032740799249, 36.340997
119.033296208376, 57.166529 119.03385162139, 76.27697 119.034407038292, 48.688447
119.034962459081, 34.946293 119.035553728443, 0 132.935143722572, 0 132.935799223257, 26.689366
132.936454728791, 42.598838 132.937110239173, 50.380546 132.937765754403, 46.164986
132.938421274482, 33.536148 132.939108054712, 0 151.072631532454, 0 151.073425663699, 20.703974
151.074219801205, 37.756044 151.075013944974, 48.332387 151.075808095004, 42.426968
151.076602251296, 24.032675 151.077403829943, 0 157.330916691069, 0 157.331760676141, 23.951249
157.332604668003, 37.211472 157.333448666657, 44.376454 157.334292672102, 41.418958
157.335136684339, 30.230278 157.335987259674, 0 160.020944599367, 0 160.021810322279, 23.368441
160.022676052218, 37.321496 160.023541789181, 43.437245 160.02440753317, 39.711514
160.025273284185, 29.617131 160.026144764475, 0 162.368323608792, 0 162.369208450607, 29.448584
162.370093299655, 42.292571 162.370978155937, 51.355582 162.371863019452, 51.772398
162.3727478902, 42.449281 162.373632768181, 27.359152 162.374518982539, 0
162.913871344097, 0 162.914760649184, 22.87941 162.915649961552, 38.693526
162.916539281202, 48.761314 162.917428608134, 46.328557 162.918317942348, 32.107884
162.919207669761, 0 163.072282818643, 0 163.073173421138, 26.61846 163.074064030929, 47.937137
163.074954648016, 72.073954 163.075845272398, 62.516916 163.076735904078, 45.776683
163.077626543053, 22.915146 163.078532836679, 0 177.050183185564, 0 177.051190716478, 3.79949
177.052198255993, 45.866585 177.053205804108, 97.782689 177.054213360823, 144.667232
177.055220926139, 125.887537 177.056228500056, 74.637556 177.057236082574, 29.532072
177.058072115401, 0 179.064974261886, 0 179.06599904138, 12.227375 179.067023829672, 96.977502
179.068048626761, 317.981911 179.069073432647, 551.648664 179.07009824733, 705.412865
179.071123070811, 536.421347 179.07214790309, 309.007025 179.073172744167, 102.965248
179.074197594041, 28.596044 179.075398799953, 0 179.103073310113, 0 179.10409841517, 17.281727
179.105123529028, 38.454741 179.106148651686, 57.588488 179.107173783146, 62.095958
179.108198923407, 49.771482 179.109224072469, 30.047017 179.11024899302, 0
183.097892756668, 0 183.0989523492, 28.720424 183.100011950929, 47.122809
183.101071561857, 60.633773 183.102131181982, 67.978114 183.103190811306, 37.268656
183.104260534975, 0 187.519663689267, 0 187.520761896023, 25.662667 187.521860112426, 40.907556
187.522958338476, 48.543945 187.524056574175, 45.070878 187.525154819521, 33.730152
187.5262538242, 0 187.848458563573, 0 187.849559659972, 24.451646 187.850660766053, 38.748765
187.851761881816, 45.322946 187.85286300726, 39.996594 187.853964142386, 26.208973
187.855068905848, 0 189.435207434175, 0 189.436322511392, 37.740526 189.437437598454, 51.287365
189.438552695362, 54.110032 189.439667802116, 44.540197 189.440782918716, 28.097093
189.441900578912, 0 190.545100016865, 0 190.546224908217, 22.386715 190.547349809529, 38.390428
190.548474720804, 48.894081 190.549599642039, 49.046698 190.550724573237, 39.264619
190.551849514396, 25.685388 190.553033198851, 0 196.10149831992, 0 196.102672771557, 14.563841
196.103847233744, 50.912571 196.105021706482, 89.754492 196.106196189771, 86.321807
196.107370683611, 52.630931 196.108545188003, 26.659048 196.109721430956, 0
196.789180102101, 0 196.790360736946, 36.935899 196.791541382416, 51.577395
196.79272203851, 54.186445 196.79390270523, 43.436518 196.795083382575, 26.084268
196.796305004501, 0 197.075244797947, 0 197.076428007731, 6.260811 197.077611228172, 52.261424
197.078794459269, 117.17937 197.079977701021, 186.559463 197.08116095343, 180.702651
197.082344216495, 110.211873 197.083527490216, 45.740062 197.084710774594, 10.532713
197.085823260242, 0 197.111858447401, 0 197.113041987575, 18.317388 197.114225538408, 88.212156
197.115409099901, 197.134829 197.116592672054, 316.31124 197.117776254867, 322.971439
197.11895984834, 209.304047 197.120143452474, 101.839972 197.121327067268, 29.633719
197.122523341714, 0 199.174246979554, 0 199.175449143319, 8.289484 199.176651317968, 57.00115
199.177853503501, 192.410481 199.179055699918, 345.645905 199.18025790722, 469.271994
199.181460125406, 381.49035 199.182662354477, 224.301815 199.183864594433, 80.839592
199.185066845273, 20.534992 199.18622801306, 0 204.89042224277, 0 204.891676528671, 21.75032
204.89293082609, 40.035987 204.894185135027, 55.63733 204.895439455481, 59.087908
204.896693787454, 47.775373 204.897948130945, 28.923666 204.899207899383, 0
207.431155966684, 0 207.43243365536, 37.333602 207.433711355841, 46.547902
207.434989068127, 48.001069 207.436266792219, 39.911416 207.437544528116, 25.643942
207.438681195437, 0 211.090749877236, 0 211.092061528378, 30.083311 211.093373191746, 140.73174
211.094684867339, 285.969663 211.095996555158, 429.748249 211.097308255202, 390.48481
211.098619967473, 238.396072 211.099931691969, 102.282596 211.101243428692, 32.20087
211.10261072236, 0 213.105370019351, 0 213.106700492073, 19.881171 213.108030977255, 101.924598
213.109361474896, 315.471983 213.110691984998, 544.713449 213.11202250756, 697.990465
213.113353042583, 534.449577 213.114683590066, 309.092617 213.116014150009, 103.037608
213.117344722414, 31.389382 213.118580526494, 0 214.109320086642, 0 214.110659973231, 70.780075
214.111999872398, 327.311373 214.113339784142, 691.140795 214.114679708464, 1077.932835
214.116019645364, 1069.783783 214.117359594842, 694.562864 214.118699556898, 340.981627
214.120039531533, 109.698749 214.121379518746, 50.387692 214.122719518538, 48.900002
214.124059530909, 43.502685 214.125399555859, 35.428077 214.126936154722, 0
215.050523325069, 0 215.051872054545, 21.982917 215.053220796709, 38.760352
215.054569551562, 49.535465 215.055918319103, 47.071275 215.057267099334, 32.63565
215.058533357427, 0 215.112495480923, 0 215.113844794224, 16.685295 215.115194120221, 49.126405
215.116543458914, 85.292196 215.117892810303, 95.746195 215.119242174388, 65.764368
215.120591551169, 40.73624 215.121940940646, 20.875442 215.123033954496, 0
227.168080614976, 0 227.169544935492, 37.565818 227.171009270167, 196.59524
227.172473619, 540.388107 227.173937981993, 910.211468 227.175402359144, 1068.646145
227.176866750455, 761.168528 227.178331155925, 414.557076 227.179795575554, 135.767365
227.181260009344, 56.897753 227.182724457293, 45.729324 227.184188919403, 39.41803
227.185653395673, 38.830578 227.187117886103, 0 228.11865448, 0 228.120127999354, 32.093006
228.121601532986, 42.879733 228.123075080895, 75.476122 228.124548643081, 79.204834
228.126022219545, 43.066743 228.127495810288, 18.556242 228.128666167537, 0
229.093987696707, 0 229.095470679288, 34.370029 229.096953676268, 55.604714
229.098436687649, 68.27175 229.099919713429, 69.884944 229.10140275361, 637.665749
229.102885808191, 2813.479233 229.104368877173, 6135.668945 229.105851960555, 9709.650421
229.107335058338, 10000 229.108818170522, 6624.555206 229.110301297108, 3379.286957
229.111784438095, 1150.879478 229.113267593484, 530.398703 229.114750763275, 401.14131
229.116233947467, 252.346897 229.117717146062, 94.552881 229.119200359059, 26.612401
229.120992661865, 0 232.395053289298, 0 232.396568437021, 28.814387 232.398083599561, 41.248387
232.399598776918, 47.316375 232.401113969094, 41.462311 232.402629176088, 26.203269
232.40407098014, 0 248.733017306139, 0 248.734695009302, 31.317061 248.736372729439, 47.518173
248.738050466551, 53.916198 248.739728220638, 44.469807 248.741405991699, 24.50245
248.743086557464, 0 251.572270039859, 0 251.573976551003, 30.253637 251.575683079511, 43.623447
251.577389625384, 48.541141 251.57909618862, 42.020535 251.580802769222, 28.115189
251.582419410828, 0 263.168279786873, 0 263.170105638901, 20.543808 263.17193150993, 64.217681
263.173757399961, 114.263022 263.175583308995, 137.546003 263.17740923703, 95.973396
263.179235184069, 46.822086 263.18106115011, 6.779902 263.181491033576, 0
272.928340941412, 0 272.930269316874, 3.561243 272.932197712774, 65.673399
272.934126129111, 143.048966 272.936054565886, 220.685339 272.9379830231, 205.592823
272.939911500752, 130.329192 272.941839998842, 63.226843 272.943768517372, 22.726773
272.947099053484, 0 273.105308831784, 0 273.107239068231, 31.67831 273.109169325142, 46.930009
273.111099602516, 53.753251 273.113029900355, 47.86534 273.114960218659, 33.066604
273.116786182069, 0 277.070079193475, 0 277.072051616235, 23.037271 277.074024060057, 57.667935
277.075996524941, 58.040792 277.077969010888, 42.809719 277.079941517899, 22.070462
277.081914436476, 0 278.945448344424, 0 278.947440826791, 31.434825 278.949433330507, 46.509516
278.951425855572, 49.673289 278.953418401985, 40.643519 278.955410969748, 26.274931
278.957404130663, 0 281.691256653565, 0 281.693278627848, 29.977366 281.695300623901, 47.688892
281.697322641725, 57.715416 281.699344681321, 53.465658 281.701366742688, 37.265924
281.703389713904, 0 285.956916056785, 0 285.958984132797, 24.839297 285.961052231245, 45.437226
285.963120352127, 58.174211 285.965188495445, 55.825722 285.967256661199, 15.35276
285.96932561602, 0 289.640187238762, 0 289.642295400035, 15.720101 289.644403584325, 46.716034
289.646511791631, 58.59257 289.648620021955, 47.29448 289.650728275296, 28.476799
289.652836844924, 0 291.049336327499, 0 291.051459892339, 34.85828 291.05358348042, 50.487173
291.055707091742, 55.090243 291.057830726306, 45.542374 291.059954384112, 27.947986
291.061963638049, 0 303.598319771905, 0 303.600582148718, 25.304759 303.60284455082, 46.503913
303.605106978211, 56.754869 303.607369430892, 49.229223 303.609631908862, 30.749124
303.611830089113, 0 305.213210864839, 0 305.215491317329, 22.154851 305.217771795377, 82.834679
305.220052298984, 151.70753 305.22233282815, 206.929302 305.224613382876, 173.24779
305.226893963161, 102.515244 305.229174569007, 38.782626 305.231393665231, 0
319.065076837936, 0 319.06751428448, 26.613784 319.069951758955, 86.546808
319.072389261361, 149.446559 319.074826791698, 183.934021 319.077264349968, 136.892557
319.07970193617, 75.764632 319.082139550305, 24.836904 319.084576053933, 0
321.087963362091, 0 321.090424025647, 19.21216 321.092884717489, 53.172249
321.095345437617, 89.735925 321.097806186033, 81.119734 321.100266962736, 42.151985
321.102727767726, 8.247349 321.105047476561, 0 339.097762829207, 0 339.100433398732, 29.045218
339.103103999806, 66.219848 339.105774632429, 104.525661 339.108445296601, 96.224421
339.111115992322, 55.146098 339.113786719594, 30.670986 339.116456556553, 0
340.069255395179, 0 340.071937449444, 33.297646 340.074619535438, 53.704125
340.077301653162, 63.894176 340.079983802616, 57.357383 340.082665983801, 39.188248
340.085347203665, 0 341.114972873879, 0 341.117667308697, 30.380866 341.120361775438, 45.127213
341.123056274105, 77.0105 341.125750804698, 61.993289 341.128445367217, 41.412622
341.131139961663, 17.696202 341.133822242802, 0 354.117465299595, 0 354.120315251716, 32.614285
354.123165238243, 54.932427 354.126015259174, 77.041924 354.128865314512, 61.952144
354.131715404257, 43.029279 354.134565528408, 23.170793 354.137412758366, 0
357.201136944584, 0 357.204024203963, 26.563174 357.206911498348, 41.133106
357.209798827741, 51.001632 357.212686192142, 49.51365 357.215573591551, 37.265849
357.218459207475, 0 359.117276793578, 0 359.120187316378, 28.841054 359.123097874562, 40.911937
359.12600846813, 46.488976 359.128919097082, 42.272905 359.131829761419, 30.435503
359.134187567177, 0 363.238212992226, 0 363.241173763431, 2.369984 363.244134570837, 46.624702
363.247095414443, 166.227996 363.250056294251, 294.258094 363.25301721026, 379.172325
363.255978162472, 290.723109 363.258939150887, 168.2675 363.261900175506, 59.171522
363.264861236329, 22.876427 363.266752254486, 0 366.912448068183, 0 366.915453889192, 54.443765
366.918459747138, 151.747751 366.92146564202, 258.583212 366.92447157384, 283.167195
366.927477542598, 192.303181 366.930483548295, 99.50012 366.933489590932, 35.479173
366.937965337752, 0 369.91090367428, 0 369.913946398121, 23.317596 369.916989159505, 42.801681
369.920031958431, 54.058856 369.923074794901, 52.976686 369.926117668914, 42.287558
369.929160580473, 28.962108 369.931737747858, 0 373.135340410968, 0 373.138423011351, 21.5721
373.141505649933, 108.822298 373.144588326716, 237.363362 373.147671041699, 374.070525
373.150753794884, 368.234181 373.153836586271, 230.955052 373.156919415862, 105.303669
373.160002283655, 25.113612 373.163545384834, 0 374.093239407097, 0 374.096333879675, 29.666081
374.09942839065, 46.10334 374.102522940021, 53.072238 374.105617527789, 44.761723
374.108712153955, 25.881758 374.111805612864, 0 374.995352425599, 0 374.998458098262, 28.804398
375.001563809506, 42.341098 375.004669559331, 48.460785 375.00777534774, 42.467406
375.010881174732, 28.817725 375.013984319856, 0 377.031596700348, 0 377.034727703303, 27.706921
377.03785874526, 46.012089 377.04098982622, 52.980566 377.044120946182, 43.10919
377.047252105147, 23.54421 377.050372754026, 0 384.921258473803, 0 384.924488267053, 24.568714
384.927718100955, 40.898651 384.930947975508, 85.570556 384.934177890714, 132.677794
384.937407846572, 133.274019 384.940637843084, 87.017632 384.94386788025, 42.46453
384.947097958071, 22.310773 384.947936004259, 0 391.146138023996, 0 391.149446511, 75.184405
391.152755039981, 192.325902 391.156063610939, 319.997096 391.159372223876, 333.743978
391.162680878791, 221.953654 391.165989575686, 115.38676 391.169298314562, 45.451787
391.172607095418, 20.823027 391.178296416476, 0 393.588286998736, 0 393.591626488739, 31.536543
393.594966021243, 43.639606 393.59830559625, 48.613933 393.60164521376, 42.16941
393.604984873775, 26.745662 393.608337246473, 0 410.561818204683, 0 410.565376030831, 32.496941
410.568933903226, 42.447597 410.572491821869, 45.340443 410.57604978676, 40.964139
410.5796077979, 31.53232 410.583161832385, 0 413.779064731725, 0 413.782664459541, 32.279885
413.786264234332, 49.530628 413.789864056097, 59.25132 413.793463924839, 53.397959
413.797063840559, 34.896854 413.800663803255, 0 
##END=$$ End of the data block
