MassBank Record: KZ000059



 Mesaconic acid; GC-EI-TOF; MS; 2 TMS; BP:147 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000059
RECORD_TITLE: Mesaconic acid; GC-EI-TOF; MS; 2 TMS; BP:147
DATE: 2016.01.19 (2009.03.11, 2011.05.06)
AUTHORS: Ara TKazusa DNA Research Institute, Morishita YKazusa DNA Research Institute, Shibata DKazusa DNA Research Institute, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01593_P000092

CH$NAME: Mesaconic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C5H6O4 CH$EXACT_MASS: 130.02661 CH$SMILES: OC(=O)C=C(C)C(O)=O CH$IUPAC: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+ CH$LINK: CAS 498-24-8 CH$LINK: KEGG C01732 CH$LINK: INCHIKEY HNEGQIOMVPPMNR-NSCUHMNNSA-N CH$LINK: COMPTOX DTXSID10883407
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS AC$CHROMATOGRAPHY: RETENTION_INDEX 1465.4 AC$CHROMATOGRAPHY: RETENTION_TIME 674.862 sec
MS$FOCUSED_ION: BASE_PEAK 147 MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0002-1910000000-7b5cb889d8459c0edd01 PK$NUM_PEAK: 105 PK$PEAK: m/z int. rel.int. 82 19 19 83 77 77 84 13 13 85 20 20 86 7 7 87 11 11 88 2 2 89 10 10 90 1 1 91 1 1 92 2 2 94 2 2 95 14 14 96 14 14 97 209 209 98 64 64 99 49 49 100 11 11 101 8 8 102 5 5 103 12 12 104 2 2 105 6 6 106 1 1 107 1 1 109 1 1 111 7 7 112 44 44 113 23 23 114 5 5 115 16 16 116 4 4 117 27 27 118 4 4 119 8 8 120 1 1 121 1 1 122 49 49 123 7 7 125 7 7 126 2 2 127 15 15 128 2 2 129 3 3 130 1 1 131 19 19 132 6 6 133 73 73 134 12 12 135 9 9 136 1 1 139 1 1 140 17 17 141 87 87 142 25 25 143 14 14 144 2 2 145 3 3 146 1 1 147 999 999 148 191 191 149 136 136 150 17 17 151 6 6 152 1 1 154 3 3 155 5 5 156 24 24 157 39 39 158 7 7 159 4 4 163 6 6 164 1 1 169 29 29 170 6 6 171 12 12 172 3 3 173 3 3 174 4 4 175 1 1 183 1 1 184 512 512 185 95 95 186 34 34 187 8 8 188 1 1 199 4 4 200 1 1 201 1 1 213 1 1 215 6 6 216 2 2 217 1 1 229 3 3 230 1 1 231 19 19 232 7 7 233 3 3 258 6 6 259 298 298 260 78 78 261 38 38 262 6 6 263 1 1 274 2 2 //

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