##TITLE=$$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/Spectrus 2014 v 14.02
##TIC=245758.281250
##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=484
##FIRSTX=119.05713654
##LASTX=464.33285522
##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)
119.05713571735, 0 119.057626512307, 14.145051 119.058117310299, 23.36449
119.058608111325, 28.878415 119.059098915387, 27.343684 119.059589722483, 17.387474
119.060080532614, 0 122.319212540487, 0 122.31972364415, 18.854153 122.320234751016, 24.315518
122.320745861085, 27.100098 122.321256974358, 27.605385 122.321768090834, 23.572041
122.322279210514, 15.389407 122.322790333398, 0 127.727952170286, 0 127.728497546201, 17.107457
127.729042925609, 27.717966 127.729588308509, 32.363412 127.730133694903, 28.687564
127.730679084791, 21.022721 127.731224478171, 0 133.550169427362, 0 133.550752514889, 15.56955
133.551335606234, 23.52311 133.551918701399, 28.392953 133.552501800382, 27.294385
133.553084903184, 21.278992 133.553668009804, 0 134.186246662263, 0 134.186833920478, 17.69878
134.187421182548, 25.78004 134.188008448473, 27.420259 134.188595718253, 23.372556
134.189182991888, 17.237368 134.189770269379, 0 138.943754402829, 0 138.944373167746, 19.360597
138.944991936797, 23.922274 138.945610709981, 27.481347 138.946229487298, 29.719874
138.946848268749, 29.081136 138.947467054333, 24.437283 138.948085844051, 18.083048
138.948704637903, 0 151.37176524671, 0 151.372468860862, 22.045349 151.37317247992, 25.975305
151.373876103884, 27.29013 151.374579732754, 23.753899 151.37528336653, 11.756223
151.375987005212, 0 161.042455742429, 0 161.04322785019, 14.256579 161.043999963503, 40.240142
161.044772082369, 56.998181 161.045544206788, 54.420215 161.046316336759, 38.649711
161.047088472284, 22.555602 161.047860613362, 0 163.605145410987, 0 163.605936021894, 17.165996
163.606726638531, 26.22503 163.6075172609, 29.046321 163.608307888999, 25.378457
163.60909852283, 17.416197 163.609889162391, 0 170.091417509147, 0 170.09225559985, 9.987944
170.093093696746, 24.026924 170.093931799837, 29.434365 170.094769909122, 25.428587
170.095608024602, 17.530136 170.096446146277, 0 172.373613883337, 0 172.374468898118, 19.35358
172.375323919261, 26.230884 172.376178946765, 30.099878 172.377033980631, 27.258554
172.377889020859, 16.671796 172.378744067448, 0 177.716240588956, 0 177.717135661356, 17.192316
177.718030740518, 25.093135 177.718925826443, 29.55952 177.71982091913, 28.406343
177.720716018579, 20.164342 177.72161112479, 0 178.644467289263, 0 178.645369383385, 19.168589
178.64627148434, 30.403379 178.647173592129, 33.471614 178.64807570675, 27.940506
178.648977828205, 15.021388 178.649879956493, 0 179.051100983688, 0 179.052006159613, 4.844406
179.052911342403, 32.972211 179.053816532057, 122.226262 179.054721728575, 222.768259
179.055626931958, 256.742644 179.056532142205, 196.397924 179.057437359316, 93.394071
179.058342583292, 18.420793 179.059247814132, 0 180.142270121716, 0 180.143183584709, 20.735149
180.144097054651, 27.37036 180.14501053154, 28.606248 180.145924015378, 26.236665
180.146837506163, 20.376083 180.147751003897, 0 183.62662315794, 0 183.62756325136, 18.567701
183.628503351999, 29.656297 183.629443459857, 35.507283 183.630383574935, 34.109303
183.631323697233, 27.06494 183.63226382675, 18.140356 183.633203963487, 0
187.407727998918, 0 187.408697277949, 19.254616 187.4096665645, 24.547967
187.41063585857, 27.553952 187.411605160161, 24.867643 187.412574469271, 15.609142
187.413543785902, 0 188.700607506758, 0 188.701586833317, 15.544826 188.702566167501, 24.265186
188.703545509308, 30.088043 188.704524858739, 28.762099 188.705504215794, 21.504973
188.706483580474, 0 192.956909141001, 0 192.9579217881, 17.379998 192.95893444317, 25.646326
192.959947106212, 31.160036 192.960959777226, 30.096284 192.961972456212, 22.307913
192.962985143169, 0 193.095716092608, 0 193.096729832604, 20.162414 193.097743580583, 27.537227
193.098757336546, 32.536966 193.099771100492, 30.835009 193.100784872421, 22.442278
193.101798652334, 0 193.72067668636, 0 193.721695351853, 11.701176 193.72271402538, 24.637091
193.723732706943, 31.176803 193.724751396541, 24.829163 193.725770094174, 10.051192
193.726788799842, 0 203.705974281065, 0 203.707072713537, 10.164001 203.708171154894, 24.342802
203.709269605136, 31.951758 203.710368064262, 29.638308 203.711466532273, 19.928747
203.712565009169, 0 207.414724012691, 0 207.4158525791, 14.243716 207.416981154721, 28.478867
207.418109739552, 32.596904 207.419238333595, 24.210849 207.420366936849, 9.170392
207.421495549315, 0 211.98858241391, 0 211.989748515775, 10.605964 211.990914627262, 36.718804
211.992080748371, 48.693588 211.993246879101, 34.090379 211.994413019454, 7.003015
211.995579169429, 0 218.470093959954, 0 218.471313948719, 17.532501 218.472533947704, 24.836186
218.473753956908, 30.623874 218.474973976331, 29.737103 218.476194005973, 22.075893
218.477414045835, 0 220.727326009396, 0 220.728564954347, 13.380566 220.729803909729, 26.481616
220.731042875543, 33.772874 220.732281851788, 27.870324 220.733520838466, 12.287688
220.734759835574, 0 221.059736841355, 0 221.060978586106, 10.703935 221.062220341319, 70.986474
221.063462106996, 210.505819 221.064703883136, 359.150243 221.065945669738, 400.565004
221.067187466804, 295.806813 221.068429274334, 128.685522 221.069671092327, 11.280626
221.070912920784, 0 236.98064339719, 0 236.982021676709, 9.831592 236.983399968251, 26.558679
236.984778271818, 33.968109 236.986156587409, 27.66867 236.987534915025, 11.084748
236.988913254666, 0 238.984872549866, 0 238.986268351251, 22.746421 238.987664164864, 25.929329
238.989059990705, 27.27282 238.990455828775, 25.946343 238.991851679074, 20.421852
238.993247541602, 0 245.059728871034, 0 245.061178230062, 14.81393 245.062627601947, 33.708996
245.064076986691, 61.585546 245.065526384293, 73.283309 245.066975794754, 54.417968
245.068425218073, 15.018211 245.069874654251, 0 245.402134482991, 0 245.403586880728, 23.859087
245.405039291358, 25.700948 245.406491714883, 26.93381 245.407944151302, 24.490549
245.409396600616, 15.662473 245.410849062824, 0 245.810766054028, 0 245.812222080977, 17.896181
245.813678120864, 27.935749 245.815134173687, 29.25764 245.816590239448, 26.835567
245.818046318146, 22.496121 245.819502409782, 0 255.080654656098, 0 255.082193818416, 9.604448
255.083732994664, 25.229064 255.085272184844, 32.209024 255.086811388955, 26.898181
255.088350606998, 14.313512 255.089889838973, 0 257.288176772702, 0 257.289735958605, 21.63346
257.291295158682, 26.402816 257.292854372932, 28.907272 257.294413601356, 26.381639
257.295972843953, 19.868249 257.297532100724, 0 261.751664285263, 0 261.753264220373, 11.360765
261.754864170152, 24.853596 261.7564641346, 31.851912 261.758064113718, 28.14295
261.759664107506, 15.848027 261.761264115963, 0 263.070165365542, 0 263.071777404742, 13.221282
263.07338945876, 72.304642 263.075001527596, 147.942841 263.076613611249, 179.02739
263.07822570972, 142.675626 263.07983782301, 72.084337 263.081449951117, 17.651911
263.083062094044, 0 263.970370833364, 0 263.971991154073, 14.905629 263.973611489701, 24.259013
263.975231840249, 29.536414 263.976852205716, 27.427673 263.978472586102, 19.656378
263.980092981408, 0 267.829636929061, 0 267.83129291326, 20.037316 267.832948912818, 27.946779
267.834604927734, 29.788783 267.836260958008, 26.834801 267.837917003642, 22.656606
267.839573064635, 0 288.194215242443, 0 288.196063643843, 19.600244 288.197912063026, 28.850436
288.199760499992, 33.427379 288.201608954742, 29.742637 288.203457427274, 19.599712
288.205305917591, 0 298.883575929667, 0 298.885528117308, 15.255259 298.887480324076, 24.365732
298.88943254997, 28.942305 298.891384794991, 25.051877 298.893337059139, 15.355878
298.895289342415, 0 306.393629791305, 0 306.395656018493, 17.917086 306.397682265781, 26.155829
306.39970853317, 27.436131 306.401734820658, 24.310765 306.403761128247, 15.958595
306.405787455937, 0 310.689281008525, 0 310.69134999656, 18.359642 310.693419005262, 27.006844
310.695488034632, 34.568369 310.69755708467, 34.44123 310.699626155375, 23.559354
310.70169524675, 0 320.031425339545, 0 320.033588344847, 11.944968 320.035751372079, 24.469939
320.03791442124, 30.253446 320.04007749233, 27.757716 320.04224058535, 21.782029
320.0444037003, 0 320.308468357354, 0 320.310634171962, 16.376327 320.312800008538, 31.766814
320.31496586708, 34.616855 320.31713174759, 24.418551 320.319297650068, 6.736451
320.321463574514, 0 323.011047631587, 0 323.013240914891, 2.266425 323.015434220535, 35.438779
323.017627548517, 69.452077 323.01982089884, 65.193605 323.022014271502, 59.049559
323.024207666505, 46.430331 323.026401083848, 21.7484 323.028594523532, 0
323.059305025079, 0 323.061498799913, 19.532613 323.063692597094, 38.368538
323.06588641662, 31.833431 323.068080258493, 31.878829 323.070274122712, 26.687083
323.072468009279, 49.25251 323.074661918192, 48.687699 323.076855849454, 19.72657
323.079049803063, 4.1938 323.08124377902, 64.597422 323.083437777326, 46.551102
323.085631797981, 36.94714 323.087825840985, 64.800596 323.090019906338, 450.912952
323.092213994041, 2820.22686 323.094408104094, 6831.918335 323.096602236498, 10000
323.098796391252, 9751.405334 323.100990568357, 6309.563446 323.103184767813, 2429.522133
323.105378989621, 347.718906 323.10757323378, 37.729314 323.109767500292, 14.658187
323.111961789156, 38.226616 323.114156100373, 33.919317 323.116350433943, 50.490612
323.118544789867, 38.017216 323.120739168144, 54.447931 323.122933568775, 46.726617
323.12512799176, 24.657245 323.1273224371, 23.055868 323.129516904795, 0
323.169021146332, 0 323.171216038828, 19.128589 323.173410953684, 61.303049
323.175605890901, 83.927709 323.17780085048, 58.890146 323.179995832421, 27.515125
323.182190836724, 7.795983 323.18438586339, 0 326.330713013767, 0 326.332940195306, 16.663833
326.335167399647, 25.713909 326.337394626788, 30.37664 326.33962187673, 28.075993
326.341849149474, 19.180766 326.34407644502, 0 342.167618978824, 0 342.17001024089, 23.966102
342.172401528024, 34.125823 342.174792840225, 36.609849 342.177184177495, 31.113943
342.179575539833, 20.705155 342.181966927239, 0 348.522248373522, 0 348.524706558844, 17.22341
348.527164770173, 30.52623 348.52962300751, 34.771657 348.532081270854, 28.089526
348.534539560207, 14.552061 348.536997875569, 0 349.687879598174, 0 349.690350125937, 16.498742
349.692820679882, 24.541576 349.695291260008, 27.995989 349.697761866316, 26.069212
349.700232498807, 19.092803 349.702703157481, 0 365.159299644192, 0 365.161935930248, 13.353673
365.164572244852, 26.016706 365.167208588007, 32.608521 365.169844959712, 27.620032
365.172481359968, 13.274483 365.175117788774, 0 371.218003495639, 0 371.220705665061, 23.61526
371.223407863987, 31.225628 371.226110092418, 33.599198 371.228812350355, 27.884826
371.231514637797, 16.275133 371.234216954746, 0 372.616252997169, 0 372.618970448225, 13.293141
372.621687929009, 24.405582 372.62440543952, 31.612375 372.62712297976, 30.245391
372.629840549728, 20.202795 372.632558149425, 0 386.57277706569, 0 386.575648613441, 8.337358
386.578520193188, 24.604321 386.581391804932, 34.558937 386.584263448673, 30.947676
386.587135124411, 17.383255 386.590006832147, 0 398.801015051682, 0 398.804023922993, 18.420669
398.807032828357, 26.185262 398.810041767773, 28.028595 398.813050741242, 24.644804
398.816059748765, 22.439064 398.819068790343, 0 413.270683903733, 0 413.273858008329, 11.001454
413.277032149494, 24.761611 413.280206327227, 31.847191 413.28338054153, 30.221325
413.286554792402, 20.417118 413.289729079844, 0 415.853739732322, 0 415.856943642052, 15.421999
415.860147588809, 25.427297 415.863351572592, 31.442794 415.866555593404, 27.323484
415.869759651243, 13.778943 415.872963746112, 0 421.82854036359, 0 421.831813569582, 14.93248
421.835086813672, 24.523287 421.83836009586, 31.219122 421.841633416148, 26.773408
421.844906774536, 13.430321 421.848180171025, 0 436.583799059197, 0 436.587245500817, 20.271851
436.590691983247, 33.508468 436.594138506487, 37.486485 436.597585070539, 28.908709
436.601031675403, 11.071703 436.60447832108, 0 453.302468180504, 0 453.306114475043, 18.956745
453.309760813577, 29.857373 453.313407196108, 31.848204 453.317053622636, 24.762896
453.320700093162, 13.390437 453.324346607687, 0 459.63973974288, 0 459.643462768469, 21.494626
459.647185839293, 29.122168 459.650908955352, 29.351777 459.654632116647, 25.170568
459.658355323178, 18.79226 459.662078574946, 0 464.310172272728, 0 464.313952187404, 21.066904
464.31773214824, 24.950734 464.321512155234, 28.849456 464.325292208388, 30.014974
464.329072307703, 23.430483 464.332852453179, 0 
##END=$$ End of the data block
