ACCESSION: MSBNK-Osaka_Univ-OUF00054
RECORD_TITLE: DL-beta-Hydroxybutyric acid; GC-EI-TOF; MS; n TMS; RT:604.694 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: 3-Hydroxyphenylacetic acid
CH$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 621-37-4
CH$LINK: CHEBI 20067
CH$LINK: CHEMSPIDER 428
CH$LINK: LIPIDMAPS LMFA01050005
CH$LINK: PUBCHEM CID:441
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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1606.966
AC$CHROMATOGRAPHY: RETENTION_TIME 604.694 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-01ot-1920000000-c93138bf9d35643fef30
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
  85 30 30
  86 7 7
  87 20 20
  88 14 14
  89 312 312
  90 161 161
  91 108 108
  92 17 17
  93 27 27
  94 5 5
  95 34 34
  96 9 9
  97 10 10
  98 3 3
  99 21 21
  100 3 3
  101 14 14
  102 22 22
  103 105 105
  104 44 44
  105 346 346
  106 40 40
  107 44 44
  108 7 7
  109 23 23
  110 4 4
  111 9 9
  112 1 1
  113 3 3
  114 1 1
  115 38 38
  116 15 15
  117 118 118
  118 24 24
  119 55 55
  120 12 12
  121 55 55
  122 8 8
  123 16 16
  124 2 2
  125 3 3
  126 1 1
  127 1 1
  128 2 2
  129 7 7
  130 4 4
  131 56 56
  132 13 13
  133 209 209
  134 42 42
  135 178 178
  136 28 28
  137 36 36
  138 5 5
  139 2 2
  141 1 1
  142 1 1
  143 8 8
  144 2 2
  145 27 27
  146 11 11
  147 985 985
  148 186 186
  149 401 401
  150 63 63
  151 35 35
  152 3 3
  153 2 2
  154 2 2
  155 1 1
  157 2 2
  158 1 1
  159 7 7
  160 4 4
  161 109 109
  162 26 26
  163 141 141
  164 999 999
  165 194 194
  166 55 55
  167 9 9
  168 2 2
  170 1 1
  171 1 1
  173 2 2
  175 15 15
  176 5 5
  177 75 75
  178 17 17
  179 113 113
  180 64 64
  181 29 29
  182 8 8
  183 2 2
  186 1 1
  189 3 3
  190 3 3
  191 150 150
  192 28 28
  193 35 35
  194 8 8
  195 16 16
  196 3 3
  197 2 2
  202 1 1
  203 2 2
  204 1 1
  205 4 4
  206 16 16
  207 17 17
  208 13 13
  209 41 41
  210 12 12
  211 6 6
  212 2 2
  219 4 4
  220 2 2
  221 14 14
  222 4 4
  223 9 9
  224 6 6
  225 13 13
  226 4 4
  227 1 1
  233 2 2
  235 6 6
  236 5 5
  237 37 37
  238 11 11
  239 3 3
  240 1 1
  245 1 1
  247 1 1
  249 6 6
  250 3 3
  251 2 2
  252 173 173
  253 58 58
  254 26 26
  255 6 6
  265 24 24
  266 10 10
  267 4 4
  268 2 2
  274 1 1
  277 1 1
  279 1 1
  280 4 4
  281 253 253
  282 66 66
  283 30 30
  284 6 6
  285 2 2
  286 1 1
  295 5 5
  296 254 254
  297 69 69
  298 30 30
  299 6 6
  300 1 1
  338 1 1
  424 1 1
  446 1 1
  457 1 1
//