##TITLE=$$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/Spectrus 2014 v 14.02
##TIC=11098569.000000
##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=627
##FIRSTX=298.60348511
##LASTX=1970.35412598
##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)
298.603476191184, 0 298.605425640809, 14.154868 298.607375109525, 20.614715
298.609324597332, 22.018208 298.611274104231, 18.063015 298.61322363022, 9.822974
298.615172798611, 0 299.046491054809, 0 299.048444844424, 9.326755 299.050398653185, 16.914667
299.052352481095, 22.714749 299.054306328152, 23.221709 299.056260194358, 17.689814
299.058214079712, 8.070829 299.060167424781, 0 299.707963484041, 0 299.709923759746, 13.946018
299.711884054683, 28.385219 299.713844368853, 38.47746 299.715804702255, 37.88034
299.717765047731, 43.114212 299.7197254196, 63.89212 299.721685810702, 83.244479
299.723646221037, 87.391847 299.725606650607, 76.074582 299.727567099411, 55.836016
299.729527567449, 28.221577 299.731488054722, 0 299.733448550869, 25.976327
299.735409076612, 41.2018 299.73736962159, 27.501139 299.739330185805, 0
305.795612486468, 0 305.797632790025, 13.89721 305.799653113604, 16.983184
305.801673457205, 17.855519 305.803693820827, 16.09921 305.805714204472, 15.851484
305.807734606364, 18.672796 305.809755030054, 20.837724 305.811775473766, 18.540274
305.813795937503, 11.165461 305.815816228769, 0 306.723010837851, 0 306.725040338968, 8.168086
306.727069860228, 16.127823 306.729099401631, 18.698622 306.731128963178, 16.446981
306.733158544869, 10.757463 306.735188214079, 0 314.353338167609, 0 314.355443869528, 2.790415
314.357549592605, 26.256838 314.35965533684, 48.703969 314.361761102233, 54.382443
314.363866888785, 37.844455 314.365972696495, 10.622404 314.368078799872, 0
315.821919607627, 0 315.824040082767, 10.632893 315.826160579262, 17.90197
315.828281097114, 24.021019 315.830401636322, 27.482656 315.832522196886, 26.128271
315.834642778808, 19.850487 315.836763382087, 10.738789 315.838888148722, 0
323.0888168104, 0 323.091010891535, 13.551001 323.093204995021, 38.30002
323.095399120857, 58.457208 323.097593269043, 61.586905 323.09978743958, 44.303265
323.101981632468, 17.8791 323.104175847708, 0 334.624660194433, 0 334.626972827459, 11.436495
334.62928548446, 17.060776 334.631598165436, 20.016235 334.633910870386, 19.389591
334.636223599312, 15.267199 334.638542238347, 0 341.884381805458, 0 341.886770104545, 13.795812
341.889158428657, 19.62854 341.891546777796, 20.957774 341.893935151961, 18.306686
341.896323551154, 14.57098 341.898729319277, 0 356.153820511307, 0 356.156359882834, 12.739448
356.158899281521, 17.10141 356.161438707366, 18.781178 356.163978160371, 18.480974
356.166517640535, 15.054834 356.169079307313, 0 369.294866112445, 0 369.297547315746, 15.272245
369.300228548246, 18.648346 369.302909809946, 19.891873 369.305591100847, 20.320502
369.30827242095, 17.827484 369.310953770253, 11.761201 369.313645078927, 0
375.278646293939, 0 375.281392926877, 10.764772 375.284139589969, 55.938089
375.286886283215, 104.383624 375.289633006616, 117.980969 375.292379760172, 85.849595
375.295126543883, 36.538446 375.29787335775, 7.736025 375.300636573289, 0
385.605561625041, 0 385.608422407189, 9.520868 385.611283221173, 17.406811
385.614144066994, 21.294796 385.617004944652, 17.879842 385.619865854147, 8.787944
385.622743063532, 0 396.132238017345, 0 396.135216740536, 12.360226 396.138195497326, 18.521257
396.141174287714, 21.487264 396.144153111701, 20.232098 396.147131969288, 16.947454
396.150110860474, 11.76406 396.153115028105, 0 410.68823683765, 0 410.691381241185, 9.711685
410.694525680832, 16.724567 410.697670156592, 20.926495 410.700814668466, 18.87487
410.703959216453, 9.53803 410.707108948907, 0 412.53390519764, 0 412.537070821795, 11.701004
412.540236482389, 17.265348 412.543402179421, 22.280069 412.546567912892, 23.33201
412.549733682802, 17.847703 412.552899489152, 8.737186 412.556091474372, 0
422.00396480453, 0 422.007240056169, 12.676449 422.010515345938, 19.045219
422.013790673837, 21.875238 422.017066039868, 20.546813 422.02034144403, 15.177709
422.023637017997, 0 430.285802544991, 0 430.289174683488, 15.473321 430.292546861626, 21.411332
430.295919079406, 23.179413 430.299291336829, 19.83428 430.302663633894, 14.247499
430.306070071882, 0 459.366602790377, 0 459.370322500307, 10.772953 459.374042255418, 134.831882
459.37776205571, 354.556036 459.381481901184, 535.051203 459.38520179184, 530.696392
459.388921727681, 346.220827 459.392641708705, 130.519772 459.396361734915, 10.830815
459.400083739809, 0 460.368837626016, 0 460.372569515954, 1.765989 460.37630145127, 23.019826
460.380033431965, 77.073663 460.383765458039, 132.728291 460.387497529493, 144.938326
460.391229646329, 101.227713 460.394961808545, 37.391126 460.398694016145, 0
464.565825548047, 0 464.569608587218, 13.741837 464.573391672598, 19.06388
464.577174804188, 19.929403 464.580957981989, 18.987644 464.584741206001, 17.416131
464.588524476225, 14.285876 464.592410654061, 0 497.413477593408, 0 497.417668869415, 13.539889
497.421860198398, 22.076434 497.426051580356, 28.411207 497.430243015291, 28.678042
497.434434503203, 22.066982 497.438626044093, 10.795291 497.442823718151, 0
537.323429134538, 0 537.32813482951, 15.860265 537.332840586298, 51.06526
537.337546404903, 103.22777 537.342252285328, 128.402042 537.346958227572, 104.172027
537.351664231638, 52.629244 537.356370297525, 12.925762 537.361076425236, 0
538.331858467723, 0 538.336577416175, 12.904462 538.341296426675, 25.756201
538.346015499225, 27.749851 538.350734633827, 19.334467 538.355453830481, 8.917353
538.360173089188, 0 549.624235413935, 0 549.629103620196, 6.940569 549.633971891136, 17.349136
549.638840226757, 21.875137 549.64370862706, 18.417953 549.648577092045, 11.964986
549.653445621714, 0 553.264136645475, 0 553.26905329163, 32.986408 553.273970003325, 101.765478
553.278886780559, 168.889308 553.283803623335, 189.434004 553.288720531653, 153.938961
553.293637505515, 97.317117 553.298554544922, 57.32308 553.303471649874, 36.587226
553.308388820373, 20.624508 553.313306056421, 7.593102 553.318223358018, 0
553.761049072895, 0 553.765972344367, 0.592694 553.770895681496, 26.853713
553.775819084282, 70.04202 553.780742552728, 107.342541 553.785666086834, 108.048916
553.790589686601, 71.068579 553.795513352031, 29.865071 553.800437083124, 10.755014
553.805360879882, 0 554.224123733219, 0 554.229053181526, 14.059862 554.2339826956, 17.446342
554.238912275441, 21.062535 554.243841921052, 17.141615 554.248771632432, 7.732788
554.253701409583, 0 554.263561161205, 0 554.268491135677, 11.952136 554.273421175926, 18.718271
554.278351281951, 24.174266 554.283281453754, 29.952538 554.288211691337, 27.173102
554.293141994701, 14.418855 554.298072363846, 0 573.856924454202, 0 573.862118140352, 9.015024
573.867311897011, 19.978163 573.872505724181, 24.091764 573.877699621861, 19.127031
573.882893590053, 8.189256 573.888087628759, 0 583.278392133437, 0 583.283714246966, 6.077658
583.289036433337, 21.813974 583.294358692552, 36.538661 583.299681024613, 44.525704
583.305003429521, 43.461961 583.310325907276, 34.995246 583.315648457881, 22.859627
583.320971081337, 11.07812 583.326293777645, 0 603.401734847349, 0 603.407334746667, 9.498229
603.41293472394, 43.992707 603.41853477917, 96.872163 603.424134912359, 130.763102
603.429735123508, 113.912487 603.435335412618, 58.82352 603.440935779692, 8.575031
603.44653622473, 0 604.281874601929, 0 604.287486758031, 8.620735 604.293098992316, 18.867184
604.298711304786, 25.933427 604.304323695442, 25.433204 604.309936164286, 17.676094
604.315548711319, 7.484287 604.321161336542, 0 604.410973975215, 0 604.4165879299, 13.934661
604.422201962801, 36.591026 604.427816073921, 46.846896 604.43343026326, 36.575472
604.43904453082, 15.637323 604.444658876603, 0 611.998709715673, 0 612.0044297177, 7.839504
612.01014979992, 17.630039 612.015869962334, 21.539919 612.021590204945, 18.360914
612.027310527752, 9.982571 612.033030930759, 0 613.804484042199, 0 613.810229379301, 12.258664
613.81597479707, 21.283722 613.821720295508, 25.370029 613.827465874615, 21.631704
613.833211534394, 14.436665 613.838957274845, 0 619.281665709243, 0 619.287488119282, 10.402559
619.293310611435, 19.431277 619.299133185702, 30.536631 619.304955842085, 30.07991
619.310778580585, 14.950994 619.316601401204, 0 620.296002270998, 0 620.301838991951, 15.695569
620.307675795287, 19.876765 620.313512681006, 20.768391 620.319349649111, 18.603729
620.325186699602, 13.428237 620.331023832481, 0 621.336237800306, 0 621.34208920973, 15.410116
621.347940701814, 29.841179 621.353792276558, 35.460868 621.359643933963, 42.044353
621.365495674032, 23.348019 621.371347496766, 10.485466 621.377199402166, 0
621.406460169217, 0 621.412312570648, 8.145788 621.418165054757, 256.725168
621.424017621545, 984.744263 621.429870271013, 1920.080566 621.435723003163, 2380.626488
621.441575817996, 1967.425156 621.447428715515, 1030.787849 621.453281695721, 266.870761
621.459134758614, 0 622.408423805408, 0 622.414290367329, 11.505627 622.420157012194, 61.160707
622.426023740005, 278.463101 622.431890550763, 607.272768 622.43775744447, 824.755764
622.443624421128, 745.960999 622.449491480737, 435.272121 622.4553586233, 133.080578
622.461225848818, 4.202107 622.467093157293, 0 623.418693537072, 0 623.424574388415, 4.561723
623.430455322972, 32.045788 623.436336340744, 66.683662 623.442217441733, 84.378141
623.44809862594, 72.041678 623.453979893367, 41.018119 623.459861244016, 14.13461
623.465742677888, 0 651.596863675539, 0 651.603147717325, 15.184028 651.609431850018, 19.593988
651.615716073618, 21.233936 651.622000388128, 20.140123 651.628284793549, 14.972669
651.634569289884, 0 701.405613388856, 0 701.412631571136, 14.789326 701.419649858751, 19.167633
701.426668251704, 19.389071 701.433686749996, 19.335443 701.44070535363, 23.01048
701.447724062608, 31.537867 701.454742876932, 39.96999 701.461761796604, 39.055958
701.468780821625, 26.254362 701.475799952, 14.466856 701.482819187728, 0
708.263075744424, 0 708.270197100752, 16.679929 708.277318564485, 24.370651
708.284440135626, 26.684272 708.291561814176, 21.017927 708.298683600138, 8.760305
708.305805493513, 0 765.444633630449, 0 765.45263458337, 60.253161 765.46063566174, 273.499441
765.468636865559, 583.86631 765.476638194833, 781.177235 765.484639649562, 701.118517
765.492641229749, 413.120556 765.500642935398, 139.774978 765.508644766511, 16.84394
765.51664672309, 0 766.44572580222, 0 766.453742456499, 11.3708 766.461759236553, 73.457336
766.469776142387, 186.779737 766.477793174003, 282.496071 766.485810331403, 283.347416
766.493827614589, 187.336469 766.501845023566, 69.636613 766.509862558335, 0
776.377578095464, 0 776.385751077798, 9.573748 776.393924189189, 23.879039
776.40209742964, 26.381832 776.410270799154, 19.367002 776.418444297733, 8.978978
776.42661792538, 0 783.446016618343, 0 783.4543014698, 1.306839 783.462586452675, 556.557274
783.47087156697, 2395.009995 783.479156812689, 4992.241287 783.487442189835, 6547.04895
783.495727698409, 5735.943985 783.504013338416, 3242.321777 783.512299109857, 973.201847
783.520585012735, 26.215357 783.528871047054, 23.014353 783.537157212816, 8.130285
783.545443510024, 0 784.449438540268, 0 784.457739313501, 9.056497 784.466040218489, 232.66809
784.474341255236, 913.396358 784.482642423742, 1835.327339 784.490943724012, 2355.896568
784.499245156047, 2036.247444 784.507546719852, 1141.052246 784.515848415428, 339.586234
784.524150242778, 7.587914 784.532452201906, 0 785.454789445299, 0 785.463106181133, 1.284268
785.47142304906, 35.09391 785.479740049083, 107.7088 785.488057181204, 185.381377
785.496374445426, 210.636783 785.504691841752, 161.009538 785.513009370185, 77.400309
785.521327030728, 18.912815 785.529644823383, 0 798.071466643856, 0 798.079984569473, 9.595735
798.088502631461, 18.500619 798.097020829822, 29.678953 798.10553916456, 33.150205
798.114057635677, 22.825547 798.122576243176, 8.201365 798.13109498706, 0
895.873112975204, 0 895.883243718078, 17.95802 895.893374632794, 19.537899
895.903505719357, 21.185587 895.913636977771, 21.990833 895.923768408038, 17.871924
895.933900010164, 0 906.708925604049, 0 906.719240703406, 17.205349 906.729555978787, 20.782588
906.739871430197, 22.008209 906.75018705764, 19.423532 906.760502861119, 10.94875
906.770818840639, 0 916.137543807208, 0 916.148020220812, 12.797496 916.158496814122, 28.886262
916.16897358714, 43.168351 916.179450539871, 52.159643 916.189927672318, 52.811152
916.200404984488, 42.270023 916.210882476382, 23.003764 916.221360148006, 10.172213
916.231837999363, 0 926.150435094943, 0 926.161083730257, 13.278517 926.171732549225, 21.013987
926.182381551853, 23.598127 926.193030738142, 19.190672 926.203680108099, 10.895631
926.214329661727, 0 927.482939173381, 0 927.493610798255, 1.395657 927.504282607313, 28.419289
927.514954600557, 75.97006 927.525626777994, 115.670729 927.536299139626, 115.701306
927.546971685459, 77.258986 927.557644415495, 33.022732 927.568317329741, 10.174009
927.578990428199, 0 928.49756650139, 0 928.508255642608, 10.769108 928.518944968412, 36.468345
928.529634478807, 59.322464 928.540324173797, 60.668069 928.551014053386, 39.93206
928.561704117579, 14.409408 928.572394366379, 0 945.487666048476, 0 945.498649922023, 88.496643
945.509633986974, 1322.048473 945.520618243332, 4524.990082 945.531602691103, 8373.325348
945.542587330291, 10000 945.5535721609, 7985.900116 945.564557182935, 4023.777008
945.5755423964, 975.735188 945.5865278013, 49.60804 945.597513397639, 16.385585
945.608499185422, 0 945.619485164652, 0 945.630471335336, 5.918144 945.641457697476, 46.150494
945.652444251077, 20.582274 945.663430996145, 68.510246 945.674417932682, 1.463255
945.685405060695, 0 945.762320318447, 0 945.773308978418, 50.913095 945.784297829903, 22.79622
945.795286872908, 26.550466 945.806276107436, 0 946.487982879451, 0 946.498984188949, 2.372627
946.509985690256, 361.076021 946.520987383377, 1498.895836 946.531989268315, 3088.556099
946.542991345075, 4036.718369 946.553993613662, 3542.245483 946.564996074079, 2013.470459
946.575998726333, 608.209896 946.587001570426, 13.474947 946.598004606364, 0
946.895159110194, 0 946.906167519588, 14.436778 946.917176120956, 23.727486
946.928184914302, 32.254556 946.939193899631, 24.505478 946.950203076948, 13.00422
946.961212446256, 0 947.489888042827, 0 947.5009068252, 12.86214 947.511925799789, 26.245314
947.522944966597, 130.992568 947.533964325628, 298.053098 947.544983876889, 412.9704
947.556003620382, 380.470943 947.567023556113, 223.951602 947.578043684086, 64.831632
947.589064004305, 0 1033.102856123401, 0 1033.115401606352, 15.942459 1033.127947317824, 19.307546
1033.140493257822, 21.524504 1033.153039426353, 20.28524 1033.165585823421, 14.315245
1033.178132449032, 0 1062.52073983099, 0 1062.533824967887, 8.444535 1062.546910346505, 20.337889
1062.559995966849, 38.734028 1062.573081828927, 44.792962 1062.586167932743, 31.406394
1062.599254278304, 8.867101 1062.612340865616, 0 1191.955463104448, 0 1191.971010678859, 15.174155
1191.986558557471, 21.785073 1192.002106740291, 23.527941 1192.017655227329, 18.581015
1192.033204018592, 8.923712 1192.048753114087, 0 1246.961051416387, 0 1246.977687539418, 6.836019
1246.994323995375, 20.372307 1247.010960784265, 30.853102 1247.0275979061, 42.813265
1247.044235360885, 49.727726 1247.060873148633, 38.502866 1247.077511269349, 14.981697
1247.094149723045, 0 1319.103396241944, 0 1319.121496772023, 12.455615
1319.139597674664, 19.448237 1319.157698949878, 23.805305 1319.175800597675, 21.288913
1319.193902618066, 13.731661 1319.21200501106, 0 1439.863920660208, 0 1439.884562842688, 9.9563
1439.905205469067, 18.293782 1439.925848539361, 20.639914 1439.94649205358, 18.628126
1439.967136011738, 16.340502 1439.987780413848, 0 1726.555719590405, 0
1726.582824331406, 17.638616 1726.60992971068, 20.471135 1726.637035728246, 22.335279
1726.664142384126, 21.373497 1726.691249678339, 16.052258 1726.718357610905, 0
1795.617161053289, 0 1795.645908230243, 13.358615 1795.674656097554, 47.72692
1795.703404655244, 103.500926 1795.732153903333, 154.001629 1795.760903841846, 154.578829
1795.789654470804, 95.437413 1795.818405790229, 26.777828 1795.847157800143, 26.182604
1795.875910500568, 22.576113 1795.904663891527, 7.864545 1795.933417973041, 0
1970.089855891058, 0 1970.122893162676, 39.762554 1970.15593126533, 86.588633
1970.188970199047, 104.252207 1970.222009963854, 83.680868 1970.255050559781, 46.847728
1970.288091986854, 19.00963 1970.321134245102, 3.953983 1970.354177334552, 0
##END=$$ End of the data block
