ACCESSION: MSBNK-JEOL_Ltd-JEL00039
RECORD_TITLE: Cocaine; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+
DATE: 2016.01.19 (Created 2012.06.18)
AUTHORS: JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.

CH$NAME: Cocaine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₇H₂₁NO₄
CH$EXACT_MASS: 303.14706
CH$SMILES: COC(=O)[C@@H]([C@@H](OC(=O)c(c3)cccc3)1)[C@@]([H])(C2)N(C)[C@@]([H])(C2)C1
CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-LJISPDSOSA-N
CH$LINK: COMPTOX DTXSID2038443
CH$LINK: PUBCHEM CID:446220

AC$INSTRUMENT: JMS-S3000
AC$INSTRUMENT_TYPE: MALDI-TOFTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_M/Z 304.15433

PK$SPLASH: splash10-057i-9300000000-81208f848a26f52d98fe
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  14.09899 83341 47
  15.08233 834277 469
  25.10196 57526 32
  26.10751 329075 185
  27.11048 606142 341
  28.10196 642760 361
  29.10019 390523 219
  30.11472 245095 138
  32.13419 60704 34
  37.10562 207601 117
  38.11925 368619 207
  39.12907 673223 378
  40.14358 110429 62
  41.13244 494588 278
  42.13095 755208 424
  43.14187 99043 56
  44.14823 174318 98
  45.13654 50159 28
  49.12726 82981 47
  50.12494 633850 356
  51.12672 1151187 647
  52.12397 98193 55
  53.14263 252747 142
  54.13949 142109 80
  55.14315 174738 98
  56.13168 343368 193
  57.1481 493585 277
  58.17481 162953 92
  59.13968 151601 85
  62.09429 63389 36
  63.13906 73856 41
  65.11517 111766 63
  66.14856 93389 52
  67.13756 345393 194
  68.14004 247997 139
  69.12628 84159 47
  70.16408 187417 105
  71.16936 42513 24
  74.13914 143735 81
  75.11428 101718 57
  76.11097 198225 111
  77.14135 1728646 971
  79.14459 113124 64
  80.15207 146432 82
  81.17027 156717 88
  82.17563 741530 417
  83.16421 215619 121
  84.16056 153818 86
  86.1576 220500 124
  91.16172 148719 84
  92.16418 59681 34
  93.16042 302200 170
  94.17073 253878 143
  95.18388 55562 31
  96.18484 296764 167
  97.16615 91564 51
  98.20533 125530 71
  104.14055 121635 68
  105.14088 1778009 999
  106.12538 42331 24
  108.16969 98715 55
  116.1572 52845 30
  120.17834 51691 29
  121.16297 41242 23
  122.18025 141281 79
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  140.18674 44488 25
  152.17348 52304 29
  154.15937 65973 37
  156.19128 95207 53
  166.16156 199579 112
  168.19498 45709 26
  182.18521 1432154 805
  198.17669 219522 123
  272.06018 55233 31
//