ACCESSION: MSBNK-RIKEN-PR010153
RECORD_TITLE: DL-beta-Hydroxybutyric 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$NAME: DL-beta-Hydroxybutyric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₈O₃
CH$EXACT_MASS: 104.04734
CH$SMILES: CC(O)CC(O)=O
CH$IUPAC: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
CH$LINK: CAS 300-85-6
CH$LINK: NIKKAJI J4.451B
CH$LINK: INCHIKEY WHBMMWSBFZVSSR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60859511

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$CHROMATOGRAPHY: RETENTION_INDEX 1151.3
AC$CHROMATOGRAPHY: RETENTION_TIME 298.653 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$SPLASH: splash10-00dj-8900000000-e632e14fb4be28bdb786
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  60 30 30
  61 79 79
  62 6 6
  63 5 5
  65 1 1
  66 105 105
  67 13 13
  68 1 1
  69 27 27
  70 15 15
  71 17 17
  72 59 59
  73 999 999
  74 106 106
  75 404 404
  76 41 41
  77 55 55
  78 5 5
  79 14 14
  80 2 2
  81 1 1
  83 2 2
  84 2 2
  85 11 11
  86 2 2
  87 16 16
  88 120 120
  89 17 17
  90 1 1
  91 2 2
  92 1 1
  97 1 1
  98 2 2
  99 33 33
  100 4 4
  101 57 57
  102 10 10
  103 17 17
  104 2 2
  105 7 7
  106 1 1
  107 1 1
  109 5 5
  113 2 2
  114 1 1
  115 63 63
  116 17 17
  117 434 434
  118 48 48
  119 26 26
  120 2 2
  129 4 4
  130 69 69
  131 44 44
  132 9 9
  133 93 93
  134 13 13
  135 7 7
  142 2 2
  143 23 23
  144 2 2
  145 2 2
  146 2 2
  147 768 768
  148 125 125
  149 69 69
  150 7 7
  151 2 2
  157 2 2
  158 2 2
  159 1 1
  161 1 1
  162 1 1
  163 2 2
  175 1 1
  189 19 19
  190 4 4
  191 178 178
  192 33 33
  193 15 15
  194 2 2
  204 14 14
  205 3 3
  206 1 1
  217 4 4
  218 1 1
  231 1 1
  233 64 64
  234 13 13
  235 5 5
//