MassBank Record: PR010012



 cis-Aconitic acid; GC-EI-TOF; MS; 3 TMS; BP:73 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR010012
RECORD_TITLE: cis-Aconitic acid; GC-EI-TOF; MS; 3 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

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$LINK: CAS 209-564-4
AC$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 1734.5 AC$CHROMATOGRAPHY: RETENTION_TIME 427.882 sec
MS$FOCUSED_ION: BASE_PEAK 73 MS$FOCUSED_ION: DERIVATIVE_FORM C15H30O6Si3 MS$FOCUSED_ION: DERIVATIVE_MASS 390.13502 MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00dj-9630000000-1dc322333cb48ef39588 PK$NUM_PEAK: 151 PK$PEAK: m/z int. rel.int. 60 5 5 61 23 23 62 3 3 65 1 1 66 24 24 67 161 161 68 1 1 69 7 7 70 6 6 71 7 7 72 25 25 73 999 999 74 105 105 75 152 152 76 13 13 79 4 4 80 2 2 81 11 11 82 9 9 83 13 13 84 4 4 85 6 6 86 1 1 87 4 4 88 2 2 89 3 3 93 5 5 95 12 12 96 10 10 97 39 39 98 7 7 99 8 8 101 3 3 102 1 1 103 7 7 105 3 3 107 2 2 108 1 1 109 2 2 110 3 3 111 8 8 112 5 5 113 5 5 114 1 1 115 8 8 116 3 3 117 16 16 118 2 2 119 7 7 121 2 2 123 3 3 124 1 1 125 2 2 126 1 1 127 2 2 129 1 1 131 20 20 132 3 3 133 78 78 134 12 12 135 12 12 136 1 1 137 1 1 139 4 4 140 3 3 141 17 17 142 3 3 143 6 6 144 1 1 145 2 2 147 558 558 148 104 104 149 104 104 150 11 11 151 5 5 153 1 1 154 1 1 155 7 7 156 3 3 157 7 7 158 2 2 159 2 2 161 1 1 163 1 1 169 11 11 170 2 2 171 4 4 172 1 1 173 1 1 175 1 1 177 4 4 182 1 1 183 8 8 184 14 14 185 7 7 186 1 1 191 3 3 195 1 1 197 1 1 199 2 2 201 3 3 202 1 1 205 1 1 207 5 5 208 2 2 209 1 1 211 132 132 212 23 23 213 15 15 214 3 3 215 58 58 216 14 14 217 6 6 221 9 9 222 1 1 228 9 9 229 188 188 230 44 44 231 20 20 232 3 3 243 1 1 245 2 2 256 4 4 257 11 11 258 4 4 259 3 3 271 1 1 272 11 11 273 8 8 274 2 2 275 2 2 285 56 56 286 12 12 287 12 12 288 2 2 289 1 1 299 1 1 300 12 12 301 3 3 302 1 1 303 3 3 304 1 1 332 1 1 346 10 10 347 5 5 348 1 1 374 2 2 375 60 60 376 20 20 377 11 11 378 2 2 //