##TITLE=$$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/Spectrus 2014 v 14.02
##TIC=60619.179688
##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=305
##FIRSTX=115.84889221
##LASTX=436.82513428
##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)
115.848892758932, 0 115.849363849865, 74.753988 115.849834943671, 117.943239
115.850306040352, 142.272401 115.850777139905, 125.085354 115.851248242333, 72.728425
115.851719347633, 0 119.799231091785, 0 119.799726482656, 100.423121 119.8002218766, 124.467075
119.800717273617, 139.888477 119.801212673707, 130.336702 119.80170807687, 90.523493
119.802203483105, 0 119.873574075061, 0 119.874069927136, 113.654649 119.874565782289, 149.627566
119.875061640518, 153.559995 119.875557501823, 125.060499 119.876053366206, 94.886607
119.876549233665, 0 120.454333402087, 0 120.454832861961, 50.854802 120.455332324941, 131.656265
120.455831791027, 177.954376 120.45633126022, 156.639767 120.45683073252, 84.462184
120.457330207926, 0 123.851952669144, 0 123.852473409554, 114.297116 123.852994153248, 138.552678
123.853514900226, 146.027029 123.854035650488, 134.584975 123.854556404035, 103.80379
123.855077160866, 0 133.926469921449, 0 133.927055475139, 108.244717 133.92764103267, 148.786938
133.928226594041, 162.625921 133.928812159252, 134.883976 133.929397728303, 75.328618
133.929983301196, 0 134.042484491378, 0 134.043070806093, 75.202978 134.043657124656, 129.316008
134.044243447065, 154.965734 134.044829773321, 134.61616 134.045416103425, 99.163854
134.046002437375, 0 151.901564307314, 0 151.902271618664, 77.443159 151.902978934954, 130.298054
151.903686256185, 159.354198 151.904393582356, 143.360972 151.905100913467, 94.177496
151.905808249519, 0 156.720408662491, 0 156.721149897008, 114.034772 156.721891136784, 171.52437
156.722632381818, 178.945911 156.723373632111, 138.730586 156.724114887663, 96.225065
156.724856148474, 0 160.316822187477, 0 160.317589082603, 76.886529 160.318355983232, 144.465792
160.319122889364, 173.090625 160.319889800998, 155.576098 160.320656718136, 108.089018
160.321423640777, 0 167.123765933704, 0 167.124582186563, 117.139447 167.125398445402, 143.578017
167.126214710221, 151.468813 167.127030981021, 129.664981 167.127847257801, 92.830396
167.128663540561, 0 168.778244366727, 0 168.779072770575, 60.659701 168.779901180523, 126.683509
168.780729596569, 152.017272 168.781558018715, 132.164013 168.78238644696, 73.086113
168.783214881304, 0 186.1712692748, 0 186.172228977138, 113.578546 186.173188686897, 145.149648
186.174148404077, 152.93622 186.175108128678, 129.73758 186.1760678607, 90.804815
186.177027600143, 0 187.377684078326, 0 187.378653124284, 98.385775 187.379622177759, 171.163654
187.380591238751, 209.387732 187.381560307261, 204.592896 187.382529383288, 156.516886
187.383498466833, 78.274071 187.384467557895, 0 190.578154557194, 0 190.57914853635, 114.579237
190.580142523282, 128.024292 190.581136517991, 162.756777 190.582130520476, 201.711845
190.583124530738, 207.493973 190.584118548777, 169.382679 190.585112574592, 106.820726
190.586106608184, 0 195.927438023832, 0 195.928474144977, 79.694992 195.929510274342, 129.207575
195.930546411925, 163.769472 195.931582557728, 153.720474 195.93261871175, 96.006042
195.933654873991, 0 201.478130850768, 0 201.479211312936, 83.165932 201.480291783795, 173.839664
201.481372263345, 193.86946 201.482452751587, 148.265314 201.483533248521, 97.140616
201.484613754146, 0 207.360563655233, 0 207.361691779632, 76.624453 207.362819913236, 151.163828
207.363948056047, 171.418214 207.365076208064, 141.923428 207.366204369288, 98.03701
207.367332539719, 0 211.999077677087, 0 212.000243865552, 4.938252 212.001410063639, 136.946929
212.002576271349, 263.754606 212.003742488682, 304.849648 212.004908715638, 252.080941
212.006074952217, 172.032964 212.00724119842, 113.193059 212.008407454245, 0
216.16083482292, 0 216.162035519662, 109.28365 216.163236226409, 156.179333
216.16443694316, 156.630969 216.165637669915, 132.591903 216.166838406675, 108.873761
216.16803915344, 0 216.212473818013, 0 216.213674945037, 102.486277 216.21487608207, 135.217524
216.216077229112, 153.183591 216.217278386163, 158.985198 216.218479553223, 159.167135
216.219680730293, 151.153672 216.220881917372, 114.168346 216.222083114461, 0
221.060978586106, 0 221.062220341319, 53.052759 221.063462106996, 140.753067
221.064703883136, 226.911616 221.065945669738, 252.123189 221.067187466804, 202.444053
221.068429274334, 136.094403 221.069671092327, 100.151241 221.070912920784, 0
231.454475463244, 0 231.455805814487, 124.88786 231.457136177201, 153.099108
231.458466551385, 179.475737 231.459796937039, 174.137712 231.461127334164, 119.657063
231.462457742758, 0 253.359404405583, 0 253.36092801507, 104.68049 253.3624516383, 136.494887
253.363975275274, 150.564647 253.365498925993, 156.562626 253.367022590455, 156.85668
253.368546268662, 138.745713 253.370069960613, 103.779614 253.37159366631, 0
253.595728007727, 0 253.597253749461, 43.365422 253.598779504965, 128.328693
253.600305274238, 178.659236 253.601831057281, 174.127889 253.603356854093, 129.707479
253.604882664676, 83.113569 253.606408489028, 0 299.742428646299, 0 299.744389254534, 85.440612
299.746349882006, 131.030107 299.748310528714, 148.568881 299.75027119466, 129.243124
299.752231879842, 82.254869 299.754192584263, 0 304.857479092619, 0 304.859490100675, 119.906533
304.86150112863, 150.737882 304.863512176483, 152.500308 304.865523244236, 132.87884
304.867534331888, 89.803064 304.869545439439, 0 308.456546724286, 0 308.458593449525, 92.669678
308.460640195136, 143.714964 308.462686961119, 160.169876 308.464733747473, 143.613112
308.4667805542, 110.506284 308.468827381299, 0 323.085631797981, 0 323.087825840985, 117.485344
323.090019906338, 615.418053 323.092213994041, 3115.137672 323.094408104094, 7116.136932
323.096602236498, 10000 323.098796391252, 9352.374268 323.100990568357, 5704.043579
323.103184767813, 1930.915833 323.105378989621, 144.271016 323.10757323378, 90.988326
323.109767500292, 0 323.804276861885, 0 323.806478229358, 86.467719 323.808679619281, 141.583264
323.810881031653, 164.335299 323.813082466474, 143.115604 323.815283923745, 87.926328
323.817485403467, 0 324.092847265603, 0 324.095051576491, 35.852718 324.097255909867, 292.005086
324.099460265734, 469.700861 324.101664644089, 428.503036 324.103869044935, 208.11379
324.106073468271, 0 327.02893572249, 0 327.031170055852, 77.845985 327.033404412112, 136.446607
327.035638791271, 160.212386 327.037873193329, 129.936147 327.040107618285, 56.094325
327.042342066142, 0 339.748620335845, 0 339.750986284674, 108.402169 339.753352258218, 161.738384
339.755718256476, 166.09056 339.758084279449, 135.663986 339.760450327137, 120.303822
339.76281639954, 0 356.913031560391, 0 356.915579050643, 121.187592 356.91812656817, 149.454343
356.920674112971, 151.513445 356.923221685048, 130.338979 356.9257692844, 99.259394
356.928316911028, 0 360.529682139012, 0 360.532268448473, 110.121632 360.534854785764, 132.118285
360.537441150885, 141.931856 360.540027543837, 129.295874 360.54261396462, 101.884341
360.545200413236, 0 369.21841719035, 0 369.221097556031, 76.953089 369.223777950899, 134.001338
369.226458374955, 161.623919 369.2291388282, 139.103544 369.231819310633, 68.842226
369.234499822256, 0 375.945517898394, 0 375.948271850804, 96.607572 375.951025833475, 142.325878
375.953779846407, 167.206645 375.9565338896, 147.128141 375.959287963056, 86.108154
375.962042066775, 0 411.212076637546, 0 411.215227055051, 106.897938 411.21837750876, 199.414372
411.221527998674, 291.928554 411.224678524794, 278.68104 411.22782908712, 150.855315
411.230979685654, 17.789862 411.234130320394, 0 418.564598197048, 0 418.567833486291, 100.579345
418.571068813045, 131.698668 418.57430417731, 147.650242 418.577539579088, 128.098917
418.580775018378, 72.725344 418.584010495181, 0 422.565972895887, 0 422.569254688902, 85.381263
422.572536520149, 143.873656 422.575818389628, 168.654907 422.579100297339, 139.114499
422.582382243284, 74.366236 422.585664227463, 0 436.80445362301, 0 436.80790267778, 105.665421
436.811351773402, 147.840726 436.814800909875, 162.458968 436.818250087202, 142.159808
436.821699305381, 100.216484 436.825148564415, 0 
##END=$$ End of the data block
