ACCESSION: MSBNK-Kazusa-KZ000084
RECORD_TITLE: cis-Aconitic acid; GC-EI-TOF; MS; 3 TMS; BP:147
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, 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
//