ACCESSION: MSBNK-Osaka_Univ-OUF00048
RECORD_TITLE: 3-Hydroxy-3-methylglutaric acid; GC-EI-TOF; MS; n TMS; RT:597.699 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$NAME: 3-Hydroxy-3-Methylglutarate
CH$NAME: 3-Hydroxy-3-methylglutaric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₀O₅
CH$EXACT_MASS: 162.05282
CH$SMILES: OC(=O)CC(C)(O)CC(O)=O
CH$IUPAC: InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
CH$LINK: CAS 503-49-1
CH$LINK: CHEBI 16831 17325 30920
CH$LINK: CHEMSPIDER 1600
CH$LINK: KEGG C03761
CH$LINK: PUBCHEM CID:1662
CH$LINK: INCHIKEY NPOAOTPXWNWTSH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90198304

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$CHROMATOGRAPHY: RETENTION_INDEX 1592.210
AC$CHROMATOGRAPHY: RETENTION_TIME 597.699 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-0930000000-67cdb23f1a51498bb80d
PK$NUM_PEAK: 153
PK$PEAK: m/z int. rel.int.
  85 135 135
  86 10 10
  87 20 20
  88 15 15
  89 17 17
  90 4 4
  91 3 3
  92 5 5
  93 5 5
  94 1 1
  95 4 4
  96 3 3
  97 14 14
  98 4 4
  99 58 58
  100 8 8
  101 39 39
  102 9 9
  103 25 25
  104 5 5
  105 13 13
  106 2 2
  107 2 2
  108 4 4
  109 451 451
  110 32 32
  111 16 16
  112 6 6
  113 27 27
  114 18 18
  115 571 571
  116 109 109
  117 203 203
  118 23 23
  119 29 29
  120 4 4
  121 2 2
  125 2 2
  126 3 3
  127 7 7
  128 2 2
  129 38 38
  130 10 10
  131 90 90
  132 18 18
  133 233 233
  134 35 35
  135 27 27
  136 3 3
  137 1 1
  139 4 4
  140 1 1
  141 9 9
  142 6 6
  143 24 24
  144 4 4
  145 6 6
  146 3 3
  147 999 999
  148 167 167
  149 223 223
  150 30 30
  151 16 16
  152 2 2
  153 1 1
  155 44 44
  156 11 11
  157 54 54
  158 9 9
  159 38 38
  160 5 5
  161 6 6
  162 3 3
  163 53 53
  164 10 10
  165 5 5
  166 1 1
  169 2 2
  170 19 19
  171 14 14
  172 4 4
  173 10 10
  174 2 2
  175 4 4
  176 1 1
  177 1 1
  183 132 132
  184 22 22
  185 9 9
  186 1 1
  187 3 3
  188 1 1
  189 64 64
  190 15 15
  191 35 35
  192 7 7
  193 4 4
  194 1 1
  197 1 1
  198 31 31
  199 357 357
  200 58 58
  201 30 30
  202 4 4
  203 105 105
  204 90 90
  205 57 57
  206 14 14
  207 9 9
  208 2 2
  215 3 3
  216 1 1
  217 9 9
  218 3 3
  219 1 1
  221 17 17
  222 5 5
  223 3 3
  229 16 16
  230 5 5
  231 269 269
  232 57 57
  233 37 37
  234 7 7
  235 2 2
  244 2 2
  245 3 3
  246 1 1
  247 377 377
  248 83 83
  249 36 36
  250 5 5
  251 1 1
  257 6 6
  258 3 3
  259 1 1
  271 1 1
  272 1 1
  273 200 200
  274 48 48
  275 26 26
  276 5 5
  277 2 2
  288 1 1
  319 7 7
  320 2 2
  321 5 5
  322 1 1
  362 3 3
  363 94 94
  364 36 36
  365 16 16
  366 4 4
//