##TITLE=$$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/Spectrus 2014 v 14.02
##TIC=527430.125000
##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
$$ =====================================================
##$ACD DATA TYPE=c
##$MS_FRAGMENTS=ACDTABLE(Fragment,Formula,Label,mzCalc,mzExp,TICCalc,TICExp,RICalc,AQI,RDBE)

$$ =====================================================
$$ End of Advanced Chemistry Development specific data
$$ =====================================================
##NPOINTS=91
##FIRSTX=177.00277710
##LASTX=593.11633301
##MAXX=10000.00000000
##MINX=22.31208611
##MAXY=0.00000000
##MINY=0.00000000
##XFACTOR=1.0000000000
##YFACTOR=1.000000000000000
##FIRSTY=215.80564880
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##PEAK TABLE=(XY..XY)
177.002777099609, 215.80565 178.952239990234, 51.650941 194.999359130859, 449.705219
219.029937744141, 42.007124 243.026947021484, 46.629634 245.205780029297, 94.278127
260.089172363281, 84.71607 263.118469238281, 260.539103 267.9384765625, 33.119071
272.706329345703, 73.843855 279.009368896484, 41.973457 281.091674804687, 83.157426
283.241149902344, 26.177534 286.114501953125, 214.23173 287.006774902344, 156.576812
288.275054931641, 45.959082 301.167938232422, 2708.800125 302.125274658203, 2478.45211
303.093505859375, 7107.30896 305.021362304687, 41.645375 307.01708984375, 177.048111
315.081115722656, 175.922251 323.140747070313, 22.312087 327.190093994141, 440.428209
329.121490478516, 83.197916 341.094665527344, 248.817444 345.166839599609, 3864.502716
350.123840332031, 30.034047 351.458557128906, 45.894748 355.104248046875, 39.598149
356.157104492188, 81.034011 369.049255371094, 1580.056477 371.522979736328, 90.962434
375.331970214844, 74.929899 381.215576171875, 252.07696 387.031005859375, 236.992979
388.020355224609, 114.248621 389.144744873047, 45.479923 393.117370605469, 152.323472
395.026245117188, 50.310194 399.139770507812, 597.976112 407, 80.951875
407.720458984375, 103.044522 411.110229492188, 1007.717514 412.16748046875, 61.586308
413.100769042969, 2763.610268 413.974426269531, 117.500997 425.15283203125, 180.278063
425.757568359375, 53.454375 429.20703125, 1416.8293 430.112976074219, 41.632226
431.174194335938, 2190.659332 433.436462402344, 26.311818 435.1728515625, 22.32188
437.203796386719, 94.261414 441.200561523438, 33.895507 443.339111328125, 304.88379
446.226135253906, 166.055071 447.177429199219, 10000 448.222106933594, 452.320051
449.143981933594, 6041.260147 450.206298828125, 81.777346 450.921447753906, 62.978387
453.229125976562, 108.704257 455.189086914062, 310.902691 459.232727050781, 278.816581
461.266418457031, 138.425517 465.06103515625, 8813.168335 465.967346191406, 131.129777
470.690490722656, 120.152783 473.286315917969, 1005.37405 474.105895996094, 282.887602
479.3505859375, 183.639598 487.834045410156, 139.46631 489.184326171875, 2911.735153
489.864013671875, 141.605759 491.219177246094, 950.598621 497.212829589844, 420.527267
507.176391601562, 46.304443 507.932678222656, 37.389377 513.245666503906, 213.096213
515.137512207031, 122.462726 521.365173339844, 62.560606 527.359436035156, 373.205256
538.614562988281, 124.622333 539.228332519531, 674.258041 557.209838867187, 2108.758736
573.928039550781, 28.725329 575.274047851562, 3023.324013 575.944091796875, 273.19088
593.116333007812, 3096.50383 
##END=$$ End of the data block
