MassBank Record: JEL00039



 Cocaine; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JEL00039
RECORD_TITLE: Cocaine; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+
DATE: 2016.01.19 (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$LINK: INCHIKEY ZPUCINDJVBIVPJ-LJISPDSOSA-N
AC$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 79 124.21677 1134902 638 140.18674 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 //