ACCESSION: MSBNK-Osaka_Univ-OUF00095
RECORD_TITLE: Aconitic acid; GC-EI-TOF; MS; n TMS; RT:663.645 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: Aconitate
CH$NAME: Aconitic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₆O₆
CH$EXACT_MASS: 174.01644
CH$SMILES: OC(=O)CC(=CC(O)=O)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$LINK: CHEBI 16383 32805
CH$LINK: CHEMSPIDER 558863
CH$LINK: KEGG C00417
CH$LINK: PUBCHEM CID:643757
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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1737.160
AC$CHROMATOGRAPHY: RETENTION_TIME 663.645 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0002-0940000000-3ab0a8161f2ec8f04452
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
  85 12 12
  86 3 3
  87 10 10
  88 4 4
  89 9 9
  90 1 1
  91 1 1
  92 2 2
  93 18 18
  94 3 3
  95 24 24
  96 21 21
  97 69 69
  98 13 13
  99 15 15
  100 3 3
  101 8 8
  102 4 4
  103 19 19
  104 3 3
  105 8 8
  106 1 1
  107 3 3
  108 2 2
  109 4 4
  110 6 6
  111 13 13
  112 8 8
  113 10 10
  114 1 1
  115 17 17
  116 8 8
  117 30 30
  118 5 5
  119 15 15
  120 2 2
  121 5 5
  122 1 1
  123 6 6
  124 1 1
  125 4 4
  126 2 2
  127 5 5
  128 2 2
  129 4 4
  130 1 1
  131 39 39
  132 8 8
  133 151 151
  134 22 22
  135 20 20
  136 2 2
  137 2 2
  138 1 1
  139 9 9
  140 7 7
  141 23 23
  142 5 5
  143 13 13
  144 2 2
  145 4 4
  146 1 1
  147 999 999
  148 163 163
  149 181 181
  150 23 23
  151 11 11
  152 1 1
  153 1 1
  154 2 2
  155 12 12
  156 8 8
  157 19 19
  158 4 4
  159 5 5
  160 1 1
  161 3 3
  163 3 3
  168 1 1
  169 19 19
  170 4 4
  171 9 9
  172 2 2
  173 4 4
  174 1 1
  175 1 1
  177 7 7
  178 1 1
  179 1 1
  182 4 4
  183 12 12
  184 24 24
  185 10 10
  186 3 3
  187 1 1
  189 2 2
  190 1 1
  191 5 5
  192 1 1
  193 1 1
  195 2 2
  197 1 1
  199 4 4
  200 1 1
  201 4 4
  202 2 2
  203 1 1
  205 2 2
  207 9 9
  208 2 2
  209 1 1
  211 191 191
  212 32 32
  213 21 21
  214 5 5
  215 83 83
  216 18 18
  217 9 9
  218 1 1
  221 15 15
  222 4 4
  223 2 2
  227 2 2
  228 14 14
  229 282 282
  230 63 63
  231 28 28
  232 4 4
  233 1 1
  243 3 3
  244 1 1
  245 5 5
  246 1 1
  256 5 5
  257 17 17
  258 7 7
  259 5 5
  260 1 1
  271 2 2
  272 15 15
  273 10 10
  274 3 3
  275 2 2
  276 1 1
  285 84 84
  286 20 20
  287 23 23
  288 5 5
  289 2 2
  300 16 16
  301 5 5
  302 2 2
  303 6 6
  304 3 3
  305 1 1
  331 1 1
  333 1 1
  346 15 15
  347 6 6
  348 3 3
  374 4 4
  375 83 83
  376 32 32
  377 15 15
  378 4 4
//