MassBank Record: JEL00040



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

ACCESSION: JEL00040
RECORD_TITLE: Caffeine; MALDI-TOFTOF; MS2; CE: 20 kV; [M+H]+
DATE: 2016.01.19 (2012.06.18)
AUTHORS: , JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.

CH$NAME: Caffeine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C8H10N4O2 CH$EXACT_MASS: 194.08038 CH$SMILES: Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1 CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0020232 CH$LINK: PUBCHEM CID:2519
AC$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 195.08765
PK$SPLASH: splash10-016u-9100000000-5fcc8177fdf24832d2bf PK$NUM_PEAK: 85 PK$PEAK: m/z int. rel.int. 12.0530 3342783 84 13.0624 3270330 83 14.0669 8605581 217 15.0757 38423292 971 16.0759 280395 7 24.0726 1037253 26 25.0731 1044684 26 26.0809 3562972 90 27.0854 10529947 266 28.0875 39539344 999 29.0858 3832989 97 30.0994 1331143 34 31.0893 435991 11 36.0820 290061 7 37.0746 508762 13 38.0740 6128311 155 39.0752 6251627 158 40.0829 10718378 271 41.0850 7902367 200 42.0905 25643733 648 43.0741 736927 19 44.1026 439999 11 50.0731 834234 21 51.0858 2938576 74 52.0850 4752306 120 53.0844 8411721 213 54.0876 4431797 112 55.1030 4240622 107 56.0867 6347472 160 57.1020 1610748 41 58.0979 2416194 61 62.0650 191197 5 63.0733 177658 4 64.0716 541326 14 65.0833 1134843 29 66.0857 4283999 108 67.0915 14834958 375 68.0982 4926317 124 69.0936 2132859 54 70.0659 2600079 66 71.1175 295576 7 75.1911 145717 4 76.0755 285190 7 77.0798 885124 22 78.0785 558150 14 79.0845 1198583 30 80.0780 2774969 70 81.0901 5904021 149 82.1044 6959964 176 83.1129 2741485 69 84.0925 269219 7 92.0805 228061 6 93.0896 548878 14 94.0836 1513512 38 95.0879 1188151 30 96.0850 1464961 37 97.0901 571711 14 107.0551 513746 13 108.0849 1513093 38 109.0873 4502452 114 110.0988 2194147 55 111.0853 948952 24 120.0644 206244 5 121.0863 232654 6 122.0689 1091380 28 123.0645 5477050 138 124.0801 902931 23 133.1405 233880 6 134.1214 290787 7 135.0760 858512 22 136.0617 3664674 93 137.0796 1656284 42 138.0773 9650293 244 139.1073 514934 13 149.0758 392165 10 150.0278 821581 21 151.0679 855797 22 152.0612 569888 14 154.2469 226333 6 163.0301 318699 8 164.0934 227882 6 165.0472 2948929 75 166.0468 886388 22 179.0187 483803 12 180.0047 4699379 119 //

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