ACCESSION: MSBNK-RIKEN-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$LINK: CAS 209-564-4
CH$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$CHROMATOGRAPHY: RETENTION_INDEX 1734.5
AC$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
//