ACCESSION: MSBNK-RIKEN-PR010023
RECORD_TITLE: 2-Hydroxyisobutyric acid; GC-EI-TOF; MS; 2 TMS; 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$NAME: 2-Hydroxyisobutyric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₈O₃
CH$EXACT_MASS: 104.04734
CH$SMILES: OC(=O)C(C)(C)O
CH$IUPAC: InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)
CH$LINK: CAS 594-61-6
CH$LINK: NIKKAJI J2.707C
CH$LINK: INCHIKEY BWLBGMIXKSTLSX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4032954

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$CHROMATOGRAPHY: RETENTION_INDEX 1053.1
AC$CHROMATOGRAPHY: RETENTION_TIME 228.892 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C10H24O3Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 248.1264
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00e9-8900000000-2d2298731d2c1ce975ff
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  60 9 9
  61 39 39
  62 3 3
  63 2 2
  66 56 56
  67 6 6
  69 16 16
  70 11 11
  71 7 7
  72 25 25
  73 999 999
  74 92 92
  75 159 159
  76 15 15
  77 27 27
  78 2 2
  79 3 3
  80 1 1
  81 7 7
  84 1 1
  85 3 3
  86 1 1
  87 8 8
  88 1 1
  89 2 2
  94 1 1
  95 53 53
  96 4 4
  99 4 4
  100 1 1
  101 22 22
  102 4 4
  103 12 12
  104 1 1
  105 4 4
  109 3 3
  113 1 1
  115 46 46
  116 10 10
  117 17 17
  118 2 2
  119 4 4
  129 2 2
  130 6 6
  131 703 703
  132 86 86
  133 70 70
  134 8 8
  135 3 3
  143 17 17
  144 2 2
  145 2 2
  146 2 2
  147 454 454
  148 70 70
  149 38 38
  150 4 4
  151 1 1
  163 3 3
  189 1 1
  190 3 3
  205 96 96
  206 21 21
  207 9 9
  208 1 1
  217 3 3
  233 25 25
  234 6 6
  235 2 2
//