ACCESSION: MSBNK-RIKEN-PR010213
RECORD_TITLE: beta-Ketoadipic acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; 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$NAME: beta-Ketoadipic acid
CH$NAME: 3-Keto-adipate
CH$NAME: 3-Oxoadipic acid
CH$NAME: 3-Oxoadipate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₈O₅
CH$EXACT_MASS: 160.03717
CH$SMILES: OC(=O)CCC(=O)CC(O)=O
CH$IUPAC: InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)
CH$LINK: CAS 689-31-6
CH$LINK: CHEBI 15775
CH$LINK: KEGG C00846
CH$LINK: NIKKAJI J309.041H
CH$LINK: PUBCHEM 4103
CH$LINK: INCHIKEY RTGHRDFWYQHVFW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30218974

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$CHROMATOGRAPHY: RETENTION_INDEX 1649.7
AC$CHROMATOGRAPHY: RETENTION_TIME 439.936 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C13H27NO5Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 333.14278
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS; 1 MEOX
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9300000000-e16f3c7e8cbd3eecdd53
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
  60 23 23
  61 59 59
  62 4 4
  63 3 3
  65 1 1
  66 12 12
  67 43 43
  68 7 7
  69 7 7
  70 23 23
  71 12 12
  72 52 52
  73 999 999
  74 105 105
  75 356 356
  76 35 35
  77 46 46
  78 2 2
  79 9 9
  80 4 4
  81 3 3
  82 8 8
  83 4 4
  84 22 22
  85 11 11
  86 30 30
  87 9 9
  88 12 12
  89 143 143
  90 12 12
  91 15 15
  92 1 1
  93 1 1
  94 9 9
  95 6 6
  96 44 44
  97 11 11
  98 94 94
  99 17 17
  100 12 12
  101 18 18
  102 6 6
  103 56 56
  104 6 6
  105 7 7
  109 1 1
  110 2 2
  111 2 2
  112 8 8
  113 3 3
  114 9 9
  115 8 8
  116 27 27
  117 37 37
  118 5 5
  119 23 23
  120 1 1
  121 1 1
  122 4 4
  123 1 1
  124 3 3
  125 7 7
  126 190 190
  127 18 18
  128 12 12
  129 38 38
  130 17 17
  131 10 10
  132 4 4
  133 16 16
  134 2 2
  135 2 2
  138 1 1
  139 1 1
  140 10 10
  141 3 3
  142 7 7
  143 5 5
  144 2 2
  145 8 8
  146 1 1
  147 126 126
  148 20 20
  149 14 14
  150 2 2
  152 12 12
  153 16 16
  154 23 23
  155 3 3
  156 17 17
  157 3 3
  158 3 3
  159 1 1
  160 1 1
  161 5 5
  162 1 1
  163 3 3
  164 1 1
  166 1 1
  168 32 32
  169 12 12
  170 9 9
  171 2 2
  172 10 10
  173 3 3
  174 2 2
  175 1 1
  176 1 1
  177 9 9
  178 2 2
  179 1 1
  184 12 12
  185 2 2
  186 2 2
  189 1 1
  196 1 1
  197 1 1
  198 2 2
  199 11 11
  200 4 4
  201 1 1
  212 11 11
  213 2 2
  214 2 2
  215 4 4
  216 24 24
  217 5 5
  218 3 3
  219 1 1
  226 1 1
  227 1 1
  228 14 14
  229 2 2
  230 1 1
  242 4 4
  243 66 66
  244 23 23
  245 6 6
  246 2 2
  258 1 1
  274 1 1
  302 4 4
  303 1 1
  318 15 15
  319 4 4
  320 2 2
  333 2 2
//