ACCESSION: MSBNK-RIKEN-PR010210
RECORD_TITLE: 2-Oxoglutaric 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$NAME: alpha-Ketoglutaric acid
CH$NAME: 2-Oxoglutaric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₆O₅
CH$EXACT_MASS: 146.02152
CH$SMILES: OC(=O)CCC(=O)C(O)=O
CH$IUPAC: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
CH$LINK: CAS 305-72-6
CH$LINK: NIKKAJI J193.713H
CH$LINK: INCHIKEY KPGXRSRHYNQIFN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5033179

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$CHROMATOGRAPHY: RETENTION_INDEX 1561.3
AC$CHROMATOGRAPHY: RETENTION_TIME 418.579 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C12H25NO5Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 319.12713
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS; 1 MEOX
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9300000000-974bce546caa4fbe6b0f
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  60 21 21
  61 42 42
  62 3 3
  63 4 4
  65 1 1
  66 6 6
  67 2 2
  69 2 2
  70 15 15
  71 7 7
  72 36 36
  73 999 999
  74 116 116
  75 303 303
  76 29 29
  77 39 39
  78 3 3
  79 8 8
  80 5 5
  81 3 3
  82 25 25
  83 3 3
  84 37 37
  85 7 7
  86 8 8
  87 3 3
  88 2 2
  89 111 111
  90 9 9
  91 9 9
  92 1 1
  93 3 3
  95 1 1
  96 1 1
  97 1 1
  98 4 4
  99 4 4
  100 6 6
  101 4 4
  102 4 4
  103 5 5
  104 1 1
  105 3 3
  109 1 1
  110 3 3
  111 4 4
  112 41 41
  113 5 5
  114 1 1
  115 7 7
  116 2 2
  117 6 6
  118 1 1
  119 2 2
  125 2 2
  126 25 25
  127 6 6
  128 6 6
  129 8 8
  130 2 2
  131 8 8
  132 2 2
  133 21 21
  134 3 3
  135 2 2
  138 1 1
  139 1 1
  140 1 1
  142 2 2
  143 2 2
  144 1 1
  145 2 2
  147 171 171
  148 27 27
  149 17 17
  150 2 2
  153 1 1
  154 14 14
  155 3 3
  156 73 73
  157 10 10
  158 6 6
  159 2 2
  160 1 1
  163 3 3
  170 28 28
  171 5 5
  172 8 8
  173 4 4
  174 2 2
  182 3 3
  183 2 2
  184 2 2
  186 26 26
  187 4 4
  188 1 1
  198 79 79
  199 12 12
  200 6 6
  201 6 6
  202 20 20
  203 3 3
  204 1 1
  214 1 1
  229 18 18
  230 3 3
  231 1 1
  244 7 7
  245 2 2
  272 1 1
  273 1 1
  288 19 19
  289 5 5
  290 2 2
  304 16 16
  305 4 4
  306 1 1
  319 2 2
//