MassBank Record: PR010011



 Caffeine; GC-EI-TOF; MS; BP:194 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR010011
RECORD_TITLE: Caffeine; GC-EI-TOF; MS; BP:194
DATE: 2016.01.19 (2006.12.21, 2011.05.06)
AUTHORS: Kusano MPlant Science Center, RIKEN., Fukushima APlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA

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$LINK: CAS 58-08-2 CH$LINK: CHEBI 27732 CH$LINK: CHEMPDB CFF CH$LINK: KEGG C07481 CH$LINK: NIKKAJI J2.330B CH$LINK: PUBCHEM 9684 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_INDEX 1872.2 AC$CHROMATOGRAPHY: RETENTION_TIME 457.516 sec
MS$FOCUSED_ION: BASE_PEAK 194 MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-05nf-6900000000-8670a644cee5d9de78d4 PK$NUM_PEAK: 65 PK$PEAK: m/z int. rel.int. 64 5 5 65 18 18 66 93 93 67 733 733 68 12 12 69 15 15 70 67 67 71 3 3 72 1 1 75 1 1 76 2 2 77 10 10 78 11 11 79 41 41 80 35 35 81 120 120 82 540 540 83 53 53 84 5 5 91 1 1 92 4 4 93 12 12 94 62 62 95 18 18 96 10 10 97 35 35 98 1 1 106 2 2 107 8 8 108 57 57 109 973 973 110 113 113 111 17 17 112 1 1 120 3 3 121 4 4 122 15 15 123 7 7 124 10 10 125 1 1 132 1 1 133 1 1 134 1 1 135 6 6 136 60 60 137 82 82 138 28 28 139 3 3 140 1 1 148 1 1 149 7 7 150 11 11 151 4 4 152 6 6 163 2 2 164 5 5 165 61 61 166 13 13 167 1 1 179 2 2 192 1 1 193 172 172 194 999 999 195 101 101 196 9 9 //