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##JCAMP-DX=5.00 $$ ACD/Spectrus 2012 v 14.01
##ORIGIN= 
##OWNER= 
##DATA TYPE=LINK
##BLOCKS=2
##TITLE=$$ Begin of the structure block
##JCAMP-CS=3.7 $$ ACD/Spectrus 2012 v 14.01
##ORIGIN= 
##OWNER= 
##BLOCK_ID=1
##ATOMLIST=
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          11        C 
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          20        H 
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          9         10        D
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          10        21        S
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          11        23        S
          11        24        S
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##XY_RASTER=
$$        AN        X         Y         Z
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          3         78        77
          4         78        154
          5         45        96
          6         45        135
          7         78        39
          8         11        77
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          11        82        223
          12        93        191
          13        145       77
          14        136       171
          15        149       128
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          17        20        160
          18        117       39
          19        78        0
          20        39        39
          21        0         163
          22        5         229
          23        51        245
          24        104       255
          25        114       201
##STEREOCENTER=
$$        AN        SD
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##STEREOPAIR=
$$        AN1       AN2       SD
          9         10        P
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   60.3548 -191.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  ZZC   2 2
M  ZZC   3 4
M  ZZC   4 1
M  ZZC   5 5
M  ZZC   6 6
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M  ZZC   8 10
M  ZZC   9 7
M  ZZC  10 11
M  ZZC  11 8
M  ZZC  12 1a
M  ZZC  13 3a
M  ZZC  14 2a
M  ZZC  15 2b
M  ZZC  16 6a
M  ZZC  17 6b
M  ZZC  18 9a
M  ZZC  19 9b
M  ZZC  20 9c
M  ZZC  21 11a
M  ZZC  22 11b
M  ZZC  23 8a
M  ZZC  24 8b
M  ZZC  25 8c
M  END
$$$$

##END=$$ End of the structure block
##TITLE=$$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/Spectrus 2012 v 14.01
##BLOCK_ID=2
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##DATA TYPE=MASS SPECTRUM
##DATA CLASS=PEAK TABLE
##ORIGIN=
##OWNER=
$$ =====================================================
$$ Start of Advanced Chemistry Development specific data
$$ =====================================================
##$ACD DATA TYPE=MASS SPECTRUM  PEAK TABLE
##$MS_FRAGMENTS=ACDTABLE(Fragment,Formula,Label,mzCalc,mzExp,TICCalc,TICExp,RICalc,AQI,RDBE)
('7-8,11;11a;11b;8a;8b;8c',C3H5,M - C7H9O,41.0386,41,0.046,4.5954,0.2754,1,4.0)
('1,7-8,11;11a;11b;1a;8a;8b;8c',C4H6,M - C6H8O,54.0464,54,0.1582,15.1322,0.9372,0.9568,4.0)
('1-6,10;2a;2b;3a;6a;6b',C6H5O,M - C4H9,93.0335,93,0.0872,8.7166,0.5041,1,4.0)
('1-6,9-10;2a;2b;3a;6a;6b;9a;9b;9c',C7H8O,M - C3H6,108.057,108,0.0784,7.8032,0.4482,0.9956,4.0)
('1-2,6-8,11;11a;11b;1a;2a;2b;6a;6b;8a;8b;8c',C6H10,M - C4H4O,82.0777,82,0.1726,16.7475,1,0.9703,4.0)
(M,C10H14O,M,150.1039,150,0.0137,1.3192,0.0757,0.9631,4.0)

$$ =====================================================
$$ End of Advanced Chemistry Development specific data
$$ =====================================================
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##FIRSTX=20.00000000
##LASTX=248.00000000
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##MAXY=0.00000000
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##FIRSTY=0.49094903
##XUNITS=M/Z
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##PEAK TABLE=(XY..XY)
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29, 371.091604 30, 2.174986 32, 10.798135 33, 0.630828 36, 49.06747 39, 4007.131195
41, 2753.702545 42, 134.20186 43, 108.310473 44, 1.341196 45, 11.519473
46, 14.942403 47, 2.043335 48, 0.449808 51, 1318.705463 54, 9371.91391
56, 25.271529 58, 1080.636311 59, 10.224904 60, 27.729017 61, 2.257268
62, 5.633571 63, 366.428947 65, 798.134947 67, 1301.426315 68, 233.790445
69, 345.035648 71, 7.827757 72, 3.979704 74, 66.04498 75, 12.841469 77, 1364.783287
79, 2202.688026 80, 717.22436 82, 10000 83, 361.492038 84, 34.914973 85, 5.183763
86, 19.16621 87, 17.265497 89, 82.912779 91, 2219.692802 93, 5041.141129
94, 734.777832 95, 425.397682 96, 62.369722 98, 6.963796 100, 1.050466
101, 0.139879 103, 178.606689 106, 2929.237556 107, 2753.702545 108, 4481.623459
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119, 264.37192 120, 9.994514 121, 359.297848 122, 269.007134 123, 17.065278
124, 1.47559 126, 1.162918 127, 8.730115 128, 13.06363 129, 14.201865 130, 0.268788
132, 193.691707 133, 45.776191 135, 591.058731 136, 38.096541 137, 3.773999
139, 1.289084 140, 0.142622 141, 1.733406 142, 1.985738 143, 1.681294 144, 2.015908
145, 3.038947 146, 1.670324 148, 50.850248 150, 757.268238 151, 60.175532
153, 2.487658 154, 1.075151 155, 1.308283 156, 0.885902 157, 0.910587 158, 1.088865
159, 0.699397 160, 0.485464 161, 0.515634 162, 1.105321 163, 0.586945 164, 0.781679
165, 1.190346 166, 0.732309 167, 0.575974 169, 0.274273 170, 0.526604 171, 0.458036
172, 0.56226 173, 0.425123 174, 0.482721 176, 0.452551 177, 0.47175 178, 1.272628
179, 0.518376 180, 0.35107 181, 0.559517 182, 0.364783 183, 0.307186 184, 0.230389
185, 0.230389 186, 0.268788 187, 0.200219 188, 0.279759 189, 0.746023 191, 0.570488
192, 0.611629 193, 0.586945 194, 0.287987 195, 0.677455 196, 0.309929 197, 0.246846
198, 0.186506 199, 0.249589 200, 0.156336 201, 0.219419 202, 0.449808 203, 0.370269
204, 0.257817 205, 0.469007 206, 0.235875 207, 1.442677 208, 0.318157 209, 0.460779
210, 0.227647 211, 0.263302 212, 0.26056 213, 0.12068 215, 0.309929 216, 0.279759
217, 0.329128 219, 0.287987 220, 0.298958 221, 0.252331 222, 0.312671 223, 0.287987
224, 0.263302 225, 0.06034 226, 0.170049 227, 0.137137 228, 0.263302 229, 0.175535
230, 0.197477 231, 0.134394 232, 0.079539 233, 0.227647 234, 0.134394 235, 0.15085
236, 0.123423 237, 0.178278 238, 0.227647 239, 0.208448 240, 0.134394 241, 0.106967
242, 0.123423 243, 0.101481 244, 0.101481 245, 0.035656 246, 0.15085 247, 0.126166
248, 0.117937 
##END=$$ End of the data block
##END=$$ End of the link block
