MassBank Record: KZ000084



 cis-Aconitic acid; GC-EI-TOF; MS; 3 TMS; BP:147 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000084
RECORD_TITLE: cis-Aconitic acid; GC-EI-TOF; MS; 3 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_01715_P000126

CH$NAME: cis-Aconitic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H6O6 CH$EXACT_MASS: 174.01644 CH$SMILES: OC(=O)CC(C(O)=O)=C([H])C(O)=O CH$IUPAC: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1- CH$LINK: CAS 585-84-2 CH$LINK: KEGG C00417 CH$LINK: INCHIKEY GTZCVFVGUGFEME-IWQZZHSRSA-N CH$LINK: COMPTOX DTXSID30883449
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 1835.5 AC$CHROMATOGRAPHY: RETENTION_TIME 851.612 sec
MS$FOCUSED_ION: BASE_PEAK 147 MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0002-1940000000-24c70788b42e3006de46 PK$NUM_PEAK: 179 PK$PEAK: m/z int. rel.int. 82 16 16 83 33 33 84 13 13 85 15 15 86 3 3 87 13 13 88 4 4 89 11 11 90 1 1 91 2 2 92 3 3 93 25 25 94 5 5 95 28 28 96 28 28 97 95 95 98 17 17 99 19 19 100 4 4 101 10 10 102 5 5 103 24 24 104 4 4 105 10 10 106 1 1 107 4 4 108 3 3 109 5 5 110 8 8 111 16 16 112 12 12 113 14 14 114 2 2 115 21 21 116 9 9 117 36 36 118 5 5 119 17 17 120 2 2 121 7 7 122 1 1 123 8 8 124 2 2 125 5 5 126 2 2 127 5 5 128 2 2 129 4 4 130 1 1 131 43 43 132 8 8 133 152 152 134 20 20 135 19 19 136 2 2 137 1 1 138 2 2 139 8 8 140 8 8 141 27 27 142 5 5 143 12 12 144 2 2 145 3 3 146 1 1 147 999 999 148 172 172 149 179 179 150 23 23 151 11 11 152 1 1 153 2 2 154 3 3 155 13 13 156 9 9 157 22 22 158 4 4 159 6 6 160 1 1 161 3 3 162 1 1 163 3 3 167 1 1 168 1 1 169 22 22 170 5 5 171 10 10 172 3 3 173 5 5 174 1 1 175 1 1 177 9 9 178 1 1 179 1 1 182 4 4 183 14 14 184 26 26 185 11 11 186 3 3 187 2 2 189 2 2 190 1 1 191 5 5 192 1 1 193 1 1 195 3 3 196 1 1 197 1 1 198 1 1 199 4 4 200 1 1 201 5 5 202 2 2 203 1 1 204 1 1 205 2 2 207 9 9 208 2 2 209 1 1 210 1 1 211 204 204 212 33 33 213 23 23 214 5 5 215 90 90 216 19 19 217 9 9 218 1 1 221 17 17 222 4 4 223 2 2 227 3 3 228 16 16 229 307 307 230 68 68 231 29 29 232 4 4 233 1 1 241 1 1 243 4 4 244 1 1 245 7 7 246 1 1 247 1 1 256 6 6 257 22 22 258 7 7 259 7 7 260 1 1 271 2 2 272 19 19 273 10 10 274 3 3 275 3 3 276 1 1 284 1 1 285 101 101 286 23 23 287 25 25 288 5 5 289 3 3 300 17 17 301 5 5 302 2 2 303 9 9 304 3 3 305 1 1 318 1 1 331 2 2 332 1 1 333 1 1 346 10 10 347 3 3 348 1 1 374 6 6 375 79 79 376 25 25 377 12 12 378 2 2 //

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