ACCESSION: MSBNK-RIKEN-PR010212
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$CHROMATOGRAPHY: RETENTION_INDEX 1641
AC$CHROMATOGRAPHY: RETENTION_TIME 437.89 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$SPLASH: splash10-00fr-9300000000-72c6f8e091fde59fcc6d
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
  60 22 22
  61 58 58
  62 4 4
  63 2 2
  65 1 1
  66 17 17
  67 38 38
  68 7 7
  69 3 3
  70 22 22
  71 9 9
  72 58 58
  73 999 999
  74 105 105
  75 368 368
  76 31 31
  77 40 40
  80 2 2
  81 1 1
  82 10 10
  83 4 4
  84 27 27
  85 10 10
  86 29 29
  87 10 10
  88 13 13
  89 124 124
  90 12 12
  91 13 13
  92 3 3
  93 1 1
  94 10 10
  95 5 5
  96 43 43
  97 11 11
  98 78 78
  99 14 14
  100 10 10
  101 19 19
  102 10 10
  103 27 27
  104 2 2
  105 5 5
  109 1 1
  110 1 1
  111 2 2
  112 16 16
  113 4 4
  114 7 7
  115 14 14
  116 34 34
  117 40 40
  118 5 5
  119 4 4
  122 4 4
  123 2 2
  124 2 2
  125 7 7
  126 191 191
  127 16 16
  128 5 5
  129 44 44
  130 15 15
  131 11 11
  132 2 2
  133 17 17
  134 2 2
  135 2 2
  138 1 1
  139 1 1
  140 12 12
  141 3 3
  142 5 5
  143 5 5
  144 2 2
  145 1 1
  147 118 118
  148 18 18
  149 14 14
  150 1 1
  151 1 1
  152 9 9
  153 16 16
  154 20 20
  155 2 2
  156 22 22
  157 18 18
  158 7 7
  159 1 1
  160 1 1
  162 1 1
  163 1 1
  164 1 1
  168 29 29
  169 10 10
  170 25 25
  171 5 5
  172 3 3
  173 5 5
  174 1 1
  175 1 1
  176 6 6
  177 7 7
  178 1 1
  179 1 1
  182 1 1
  184 12 12
  185 2 2
  186 21 21
  187 3 3
  188 1 1
  189 2 2
  190 1 1
  194 1 1
  196 2 2
  197 1 1
  198 2 2
  199 10 10
  200 3 3
  201 1 1
  212 11 11
  213 1 1
  214 1 1
  215 3 3
  216 23 23
  217 5 5
  218 2 2
  228 8 8
  229 1 1
  230 1 1
  242 4 4
  243 59 59
  244 12 12
  245 2 2
  258 2 2
  286 1 1
  287 1 1
  288 1 1
  302 4 4
  303 1 1
  317 1 1
  318 11 11
  319 3 3
  320 2 2
  333 2 2
  334 1 1
  548 1 1
  553 1 1
//