##TITLE=$$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/Spectrus 2014 v 14.02
##TIC=10395244.000000
##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=759
##FIRSTX=102.00774384
##LASTX=400.18670654
##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)
102.007746976982, 0 102.008136217874, 1.392285 102.008525460994, 1.930144
102.008914706342, 2.117014 102.009303953918, 1.688511 102.009693203722, 0.662997
102.010082455754, 0 102.335887189684, 0 102.336278310263, 1.464694 102.336669433084, 1.782777
102.337060558148, 1.837193 102.337451685454, 1.665292 102.337842815002, 1.364481
102.338233946793, 0 102.764723842693, 0 102.765117424325, 1.32762 102.765511008218, 1.675165
102.765904594372, 1.829091 102.766298182787, 1.6586 102.766691773463, 1.108758
102.7670853664, 0 103.052245961725, 0 103.052641196298, 1.082436 103.053036433144, 1.856407
103.053431672265, 2.188096 103.053826913659, 2.051039 103.054222157327, 1.558134
103.054617403269, 0 103.458557797257, 0 103.458955371617, 1.025164 103.459352948269, 1.653314
103.459750527213, 1.968382 103.460148108449, 1.696547 103.460545691976, 0.984372
103.460943277795, 0 103.477246269833, 0 103.477643951923, 1.600264 103.478041636306, 1.868043
103.478439322982, 1.852 103.47883701195, 1.657977 103.479234703211, 1.510799
103.479632396764, 0 103.91688664347, 0 103.917286862682, 1.086835 103.917687084206, 1.821616
103.918087308043, 2.047994 103.918487534192, 1.608827 103.918887762652, 0.771113
103.919287993425, 0 105.567174643047, 0 105.567584433754, 1.13996 105.567994226846, 1.84026
105.568404022324, 2.083015 105.568813820189, 1.773739 105.56922362044, 1.07803
105.569633423076, 0 107.050072903592, 0 107.050491359035, 0.989063 107.050909816931, 1.720753
107.051328277281, 2.264512 107.051746740084, 2.229008 107.052165205341, 1.578147
107.052583673052, 0 108.803300445478, 0 108.80372922288, 0.928128 108.804158002817, 1.632319
108.804586785289, 1.991718 108.805015570296, 1.65672 108.805444357837, 0.833733
108.805873147912, 0 109.534599478267, 0 109.53503258584, 2.020708 109.535465695982, 4.718276
109.535898808693, 5.79188 109.536331923973, 4.450285 109.536765041822, 1.676251
109.53719816224, 0 111.721068827204, 0 111.721514967481, 0.979688 111.72196111043, 1.988795
111.722407256052, 2.37736 111.722853404346, 2.015898 111.723299555313, 1.181477
111.723745708952, 0 114.864232335198, 0 114.864697434896, 1.053965 114.865162537419, 1.680408
114.865627642768, 2.003349 114.866092750941, 1.967493 114.866557861939, 1.515925
114.867022975761, 0 115.970253192508, 0 115.970725025987, 1.220428 115.971196862346, 1.712677
115.971668701585, 1.931121 115.972140543703, 1.82213 115.972612388701, 1.591644
115.973084236578, 0 116.142191005727, 0 116.142663888909, 1.563799 116.143136774979, 1.793414
116.143609663938, 1.825789 116.144082555784, 1.677397 116.144555450519, 1.323175
116.145028348142, 0 129.48926653131, 0 129.489823229248, 1.029996 129.490379930776, 1.656909
129.490936635894, 1.898879 129.491493344603, 1.829281 129.492050056901, 1.595204
129.49260677279, 0 131.305160097397, 0 131.305728546599, 1.486743 131.306296999493, 1.820728
131.306865456078, 1.976517 131.307433916355, 1.887002 131.308002380323, 1.48351
131.308570847982, 0 132.024344686147, 0 132.02491781201, 1.341946 132.025490941606, 1.850866
132.026064074934, 2.063065 132.026637211994, 1.700777 132.027210352785, 0.927626
132.027783497309, 0 141.478090376199, 0 141.478726150304, 1.402699 141.479361928695, 1.933363
141.479997711372, 1.947523 141.480633498334, 1.670152 141.481269289582, 1.3615
141.481905085116, 0 143.640021778858, 0 143.640672181448, 1.20503 143.641322588455, 1.837818
143.64197299988, 2.196166 143.642623415723, 2.101073 143.643273835983, 1.499961
143.643924260661, 0 144.068290130673, 0 144.068943444236, 1.611645 144.069596762244, 1.741887
144.070250084695, 1.698511 144.07090341159, 1.737611 144.071556742929, 1.887291
144.072210078712, 1.860783 144.072863418939, 1.428416 144.073516763611, 0
144.128413585847, 0 144.129067308421, 1.358016 144.129721035442, 1.780305
144.130374766911, 1.920812 144.131028502828, 1.662228 144.131682243193, 1.196898
144.132335988005, 0 144.311629777546, 0 144.312284747038, 1.086541 144.312939720988, 1.84388
144.313594699397, 2.151071 144.314249682265, 1.993894 144.314904669592, 1.549447
144.315559661379, 0 154.293051581568, 0 154.293775665154, 1.515452 154.294499753838, 1.876766
154.295223847619, 1.98457 154.295947946498, 1.792565 154.296672050473, 1.213597
154.297396159546, 0 158.230542639578, 0 158.231294616749, 1.508022 158.232046599281, 1.70973
158.232798587174, 1.763912 158.233550580427, 1.648824 158.234302579041, 1.385057
158.235054583016, 0 158.570983483295, 0 158.57173788865, 0.954673 158.572492299389, 1.887286
158.573246715511, 2.352306 158.574001137017, 2.199985 158.574755563907, 1.669091
158.575509996181, 1.135071 158.576264433839, 0 159.025353624616, 0 159.026111274814, 0.946076
159.026868930427, 2.77069 159.027626591454, 5.142333 159.028384257896, 7.212976
159.029141929753, 7.68333 159.029899607025, 6.100423 159.030657289711, 3.390124
159.031414977813, 1.023857 159.032172671329, 0 161.041482522214, 0 161.042254626283, 7.123441
161.043026735905, 22.43211 161.04379885108, 39.332175 161.044570971808, 46.729982
161.045343098088, 38.869017 161.046115229921, 21.464139 161.046887367308, 6.109186
161.047659510247, 0.919447 161.04843165874, 0 165.738902155257, 0 165.739708286815, 0.946334
165.740514424255, 1.707635 165.741320567576, 2.077873 165.742126716778, 1.978704
165.742932871862, 1.408501 165.743739032828, 0 166.407587135916, 0 166.40839815099, 1.082122
166.409209171994, 1.697949 166.410020198926, 2.015145 166.410831231788, 1.786911
166.411642270579, 1.053885 166.412453315298, 0 168.198847407975, 0 168.199671553259, 1.381924
168.2004957046, 2.06523 168.201319861999, 2.324821 168.202144025455, 1.922154
168.202968194969, 0.838148 168.20379237054, 0 177.475553986844, 0 177.476447245295, 1.230379
177.477340510489, 2.031358 177.478233782427, 2.197256 177.47912706111, 1.674445
177.480020346536, 0.933193 177.480913638706, 0 177.991189791988, 0 177.992086946169, 0.981287
177.992984107134, 1.782966 177.993881274882, 2.099425 177.994778449413, 1.681024
177.995675630727, 0.561574 177.996572818825, 0 180.520890099451, 0 180.521806447678, 1.232664
180.522722802883, 2.115173 180.523639165066, 2.488867 180.524555534225, 2.18725
180.525471910362, 1.394266 180.526388293477, 0 184.655489728998, 0 184.656437738543, 1.471693
184.657385755389, 2.011457 184.658333779534, 2.265554 184.659281810981, 2.067587
184.660229849729, 1.559824 184.661177895777, 0 185.023866268499, 0 185.024817116296, 1.465688
185.025767971423, 1.680863 185.02671883388, 1.79367 185.027669703667, 1.693226
185.028620580784, 1.3399 185.029571465231, 0 191.052053612745, 0 191.053051305884, 0.780756
191.054049006838, 2.283312 191.055046715607, 2.963203 191.056044432192, 2.434625
191.057042156592, 1.324969 191.058039888807, 0 193.9540550279, 0 193.955075539009, 1.075575
193.956096058172, 1.704526 193.95711658539, 2.003069 193.958137120662, 1.752617
193.959157663989, 1.027166 193.960178215371, 0 197.042800404207, 0 197.043845389839, 1.623455
197.044890383784, 2.561835 197.045935386043, 2.864369 197.046980396614, 2.150355
197.048025415498, 0.813302 197.049070442696, 0 197.669188823905, 0 197.670238796436, 1.228497
197.671288777332, 1.753987 197.672338766594, 2.029065 197.673388764222, 2.05512
197.674438770216, 1.878734 197.675488784577, 1.522886 197.676538807304, 0
199.301429460204, 0 199.302492464694, 1.014013 199.303555477689, 1.950157
199.304618499188, 2.777267 199.305681529192, 2.760391 199.306744567701, 1.701221
199.307807614715, 0.243586 199.308870670233, 0 207.194770106819, 0 207.195896883154, 1.311211
207.19702366868, 1.652752 207.198150463398, 1.82768 207.199277267307, 1.730154
207.200404080408, 1.281821 207.201530902702, 0 210.959139385381, 0 210.960297008194, 0.812728
210.961454640537, 1.690602 210.962612282408, 2.023861 210.963769933808, 1.938724
210.964927594737, 1.696953 210.966085265195, 1.399783 210.967242945182, 0
211.642632801036, 0 211.643796054347, 1.178738 211.644959317248, 4.227645
211.64612258974, 8.375876 211.647285871823, 10.664263 211.648449163496, 9.35301
211.649612464761, 5.505 211.650775775616, 1.844363 211.651939096062, 0.440918
211.6531024261, 0 230.110091806154, 0 230.111410588692, 1.238534 230.112729382568, 1.981384
230.114048187781, 2.131709 230.115367004331, 1.67056 230.116685832219, 0.826826
230.118004671444, 0 233.060575000627, 0 233.061919228604, 5.319856 233.06326346821, 14.968333
233.064607719446, 22.70595 233.065951982312, 22.979814 233.067296256808, 15.710731
233.068640542934, 6.332911 233.069984840691, 0.261866 233.071329150079, 0
248.108443899259, 0 248.109920394754, 1.166085 248.11139690343, 1.902259
248.112873425285, 2.120654 248.114349960321, 1.936848 248.115826508538, 1.578568
248.117303069935, 0 267.04827855897, 0 267.049927308201, 0.796837 267.051576072701, 2.283847
267.053224852471, 2.979018 267.05487364751, 2.811994 267.056522457818, 2.345355
267.058171283396, 2.202644 267.059820124245, 2.151955 267.061468980363, 1.589197
267.063117851752, 0 269.092842686312, 0 269.094510406419, 0.581276 269.096178142029, 36.960128
269.097845893143, 133.500552 269.099513659762, 262.315893 269.101181441885, 344.207978
269.102849239513, 317.86623 269.104517052645, 202.874732 269.106184881282, 79.529363
269.107852725424, 10.267068 269.109520585072, 4.048428 269.111188460225, 0.543016
269.112856350884, 0 274.367397836854, 0 274.369114830686, 1.253391 274.370831840636, 1.995777
274.372548866704, 2.293979 274.374265908889, 1.921807 274.375982967193, 1.079347
274.377700041615, 0 278.56842258499, 0 278.570179164582, 1.547785 278.571935760789, 2.086059
278.573692373611, 2.314191 278.575449003048, 2.016198 278.5772056491, 1.220429
278.578962311769, 0 283.417480766329, 0 283.419283410407, 0.976651 283.421086071682, 1.816144
283.422888750157, 2.146778 283.42469144583, 2.031189 283.426494158702, 1.696268
283.428296888773, 1.069564 283.430099636044, 0 285.139595583895, 0 285.141414682919, 1.457782
285.143233799351, 2.065887 285.145052933191, 2.291701 285.146872084439, 2.044711
285.148691253096, 1.417881 285.150510439162, 0 291.844310635247, 0 291.846194271047, 1.44757
291.848077925083, 1.755643 291.849961597356, 2.026296 291.851845287865, 1.991203
291.853728996612, 1.427535 291.855612723595, 0 293.078217814543, 0 293.08011340891, 1.402098
293.082009021668, 5.251709 293.083904652817, 9.875058 293.085800302358, 12.227868
293.08769597029, 10.575915 293.089591656614, 6.236426 293.091487361329, 2.083869
293.093383084437, 0 299.570349195507, 0 299.572308123063, 1.173398 299.574267069834, 1.897699
299.57622603582, 2.589784 299.578185021021, 2.874806 299.580144025437, 3.194778
299.582103049068, 4.016389 299.584062091916, 4.353781 299.58602115398, 3.961005
299.58798023526, 4.787881 299.589939335757, 6.182214 299.59189845547, 5.88578
299.593857594401, 3.974142 299.595816752549, 2.060038 299.597775929914, 1.627579
299.599735126498, 2.084282 299.601694342299, 2.316295 299.603653577319, 1.9366
299.605612831558, 0.70889 299.607572105015, 0 308.817516530989, 0 308.819566857765, 1.657565
308.82161720496, 1.737115 308.823667572575, 1.756661 308.825717960609, 1.732386
308.827768369063, 1.536473 308.829818797937, 0 310.096774205001, 0 310.098837285029, 1.35625
310.100900385645, 2.093227 310.102963506851, 2.608452 310.105026648645, 1.996548
310.107089811029, 0.877009 310.109152994003, 0 314.115071220387, 0 314.117174530879, 1.456097
314.119277862497, 2.407947 314.12138121524, 2.440675 314.12348458911, 1.718104
314.125587984106, 0.880415 314.127691400229, 0 316.020876355815, 0 316.022998837239, 1.360852
316.025121340046, 1.782276 316.027243864236, 1.993995 316.02936640981, 1.860824
316.031488976767, 1.357724 316.033611565108, 0 325.118598416511, 0 325.120813208861, 2.72379
325.123028023843, 5.372107 325.125242861457, 6.109634 325.127457721703, 6.844627
325.129672604582, 9.891797 325.131887510094, 11.44103 325.134102438239, 9.363981
325.136317389018, 5.359192 325.13853236243, 2.131658 325.140747358477, 0.764028
325.142962377158, 0 326.119771012031, 0 326.121996042656, 0.637616 326.124221096052, 3.357048
326.12644617222, 3.249877 326.12867127116, 6.572539 326.130896392872, 82.113385
326.133121537356, 310.448146 326.135346704614, 640.239525 326.137571894644, 878.085613
326.139797107448, 848.156643 326.142022343026, 571.14563 326.144247601378, 243.897605
326.146472882504, 44.080216 326.148698186406, 8.535272 326.150923513082, 0.172021
326.153148862533, 0 326.211015943442, 0 326.213241907946, 1.616691 326.215467895234, 3.625372
326.217693905306, 4.152005 326.219919938162, 2.691552 326.222145993804, 0.303293
326.224372072231, 0 327.130045958654, 0 327.132281336579, 0.191612 327.134516737417, 11.110763
327.136752161169, 36.828876 327.138987607833, 68.027669 327.141223077411, 84.959894
327.143458569903, 74.987745 327.145694085308, 45.680442 327.147929623629, 17.120641
327.150165184864, 2.837922 327.152400769015, 0.270272 327.154636376081, 0
327.647027568874, 0 327.649268247944, 1.684849 327.65150895, 2.031786 327.653749675042, 2.015228
327.655990423069, 1.76857 327.658231194082, 1.460904 327.660471988081, 0
332.669357726619, 0 332.671650122075, 0.638901 332.673942541227, 1.716288
332.676234984074, 2.428815 332.678527450616, 2.406567 332.680819940855, 1.713419
332.683112454791, 0.738927 332.685404992423, 0 338.797766975189, 0 338.80012300719, 1.310963
338.802479063768, 1.699037 338.804835144922, 1.765809 338.807191250653, 1.723269
338.809547380961, 1.537171 338.811903535847, 0 339.526952014643, 0 339.529315656993, 1.718518
339.531679324025, 3.238505 339.53404301574, 2.892064 339.536406732137, 2.028961
339.538770473217, 1.517744 339.541134238981, 0 339.668814254769, 0 339.671179378655, 1.651497
339.673544527244, 1.754715 339.675909700536, 2.366153 339.678274898531, 2.081445
339.68064012123, 1.473751 339.683005368634, 1.525792 339.685370640742, 1.791484
339.687735937554, 2.637585 339.690101259072, 2.295698 339.692466605296, 1.689667
339.694831976225, 0.79664 339.69719737186, 0 339.699562792202, 1.386681
339.701928237251, 1.791583 339.704293707007, 1.931551 339.706659201471, 1.71729
339.709024720643, 1.423188 339.711390264523, 0 339.839166335351, 0 339.841533238716, 0.66067
339.843900166808, 2.1799 339.846267119628, 2.015603 339.848634097176, 2.022269
339.851001099453, 3.247755 339.853368126458, 3.569544 339.855735178193, 2.72304
339.858102254658, 2.448734 339.860469355853, 1.042299 339.862836481778, 0
339.962278106647, 0 339.9646462963, 0.881594 339.9670145107, 2.122604 339.969382749845, 2.287471
339.971751013736, 3.09975 339.974119302374, 2.90584 339.976487615758, 3.246244
339.97885595389, 3.685268 339.981224316769, 3.806376 339.983592704396, 3.031113
339.985961116772, 2.829847 339.988329553895, 0.576932 339.990698015768, 0
339.99306650239, 0 339.995435013762, 0.789399 339.997803549884, 2.356257
340.000172110756, 3.856168 340.002540696378, 2.960871 340.004909306752, 3.176401
340.007277941877, 3.518435 340.009646601753, 3.236507 340.012015286382, 2.164895
340.014383995763, 3.236109 340.016752729896, 0 340.019121488783, 0.336113
340.021490272423, 6.374229 340.023859080817, 7.73241 340.026227913965, 3.031289
340.028596771867, 2.939739 340.030965654524, 3.269397 340.033334561936, 2.013019
340.035703494104, 2.677748 340.038072451027, 5.021803 340.040441432707, 5.581615
340.042810439143, 5.116449 340.045179470336, 5.42873 340.047548526286, 6.404822
340.049917606994, 0.424587 340.05228671246, 0 340.054655842683, 5.390759
340.057024997666, 7.198337 340.059394177407, 8.077082 340.061763381908, 5.489606
340.064132611168, 12.702148 340.066501865188, 34.314033 340.068871143968, 45.359078
340.071240447509, 41.279644 340.073609775811, 27.41923 340.075979128875, 10.881938
340.0783485067, 4.670106 340.080717909287, 3.713746 340.083087336636, 8.767101
340.085456788748, 11.684796 340.087826265624, 3.465089 340.090195767262, 2.661762
340.092565293664, 14.114745 340.094934844831, 15.593247 340.097304420762, 8.041487
340.099674021457, 6.121404 340.102043646918, 12.347785 340.104413297144, 6.212626
340.106782972136, 15.138151 340.109152671895, 15.454482 340.111522396419, 13.427688
340.113892145711, 9.864688 340.116261919769, 5.195104 340.118631718596, 5.752678
340.12100154219, 22.539169 340.123371390552, 16.266851 340.125741263683, 11.67161
340.128111161583, 6.568725 340.130481084252, 26.805896 340.132851031691, 8.905493
340.1352210039, 18.454769 340.137591000879, 28.51167 340.139961022629, 32.015169
340.142331069149, 51.416075 340.144701140441, 454.295397 340.147071236505, 2458.440018
340.149441357341, 5992.404175 340.151811502949, 9275.539398 340.15418167333, 10000
340.156551868483, 7593.173218 340.158922088411, 3829.289627 340.161292333112, 1021.719456
340.163662602587, 63.463807 340.166032896837, 46.465313 340.168403215861, 33.948097
340.17077355966, 15.047637 340.173143928235, 31.970465 340.175514321586, 9.356128
340.177884739713, 3.647251 340.180255182617, 26.483873 340.182625650297, 22.054979
340.184996142755, 6.906755 340.18736665999, 5.837874 340.189737202003, 15.625229
340.192107768794, 6.417353 340.194478360364, 16.621228 340.196848976713, 13.160698
340.199219617841, 9.527092 340.201590283748, 6.18033 340.203960974436, 4.10081
340.206331689904, 8.094195 340.208702430153, 19.591393 340.211073195182, 11.991926
340.213443984993, 4.102327 340.215814799586, 8.254351 340.218185638961, 15.83578
340.220556503118, 9.799072 340.222927392058, 5.719852 340.225298305781, 2.872454
340.227669244287, 3.430766 340.230040207577, 4.050139 340.232411195651, 16.015102
340.23478220851, 36.656529 340.237153246153, 50.158459 340.239524308582, 40.242615
340.241895395796, 17.953405 340.244266507796, 3.573691 340.246637644582, 8.820656
340.249008806155, 5.522626 340.251379992515, 1.757555 340.253751203661, 4.144163
340.256122439596, 7.74793 340.258493700318, 2.615691 340.260864985829, 3.857077
340.263236296128, 5.34881 340.265607631216, 7.287774 340.267978991093, 5.33929
340.27035037576, 4.035575 340.272721785217, 0 340.275093219465, 3.142638
340.277464678503, 2.669623 340.279836162332, 5.766458 340.282207670952, 3.451263
340.284579204364, 2.113714 340.286950762569, 2.374139 340.289322345565, 4.199001
340.291693953355, 0 340.294065585937, 1.807911 340.296437243313, 1.782898
340.298808925483, 3.696295 340.301180632447, 3.698747 340.303552364205, 4.840507
340.305924120758, 2.853497 340.308295902106, 2.387236 340.31066770825, 1.574471
340.31303953919, 0 340.322527110914, 0 340.324899065838, 1.414205 340.32727104556, 2.639481
340.329643050081, 1.703292 340.3320150794, 2.226832 340.334387133518, 2.676593
340.336759212435, 3.625731 340.339131316152, 0.367081 340.341503444669, 0
341.066161587924, 0 341.068541321511, 2.467704 341.070921080005, 4.936226
341.073300863405, 5.453379 341.075680671713, 4.275488 341.078060504928, 2.008459
341.080440363051, 0 341.13756443125, 0 341.139944912181, 0.556258 341.142325418029, 5.728622
341.144705948794, 6.569909 341.147086504478, 12.948775 341.149467085078, 142.272246
341.151847690597, 470.710802 341.154228321035, 885.868454 341.156608976392, 1124.654007
341.158989656668, 1005.899334 341.161370361863, 618.513012 341.163751091979, 229.798841
341.166131847015, 25.807184 341.168512626971, 11.032806 341.170893431849, 0.28164
341.173274261648, 0 400.159492518514, 0 400.162516787536, 1.336187 400.165541090843, 1.851502
400.168565428435, 3.110609 400.171589800313, 4.672545 400.174614206478, 5.471882
400.177638646929, 4.708467 400.180663121667, 2.620287 400.183687630694, 0.352243
400.186712174009, 0 
##END=$$ End of the data block
