ACCESSION: MSBNK-Osaka_Univ-OUF00058
RECORD_TITLE: 3-Methylglutaric acid; GC-EI-TOF; MS; n TMS; RT:510.525 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$NAME: 3-Methylglutarate
CH$NAME: 3-Methylglutaric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₀O₄
CH$EXACT_MASS: 146.05791
CH$SMILES: OC(=O)CC(C)CC(O)=O
CH$IUPAC: InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
CH$LINK: CAS 626-51-7
CH$LINK: CHEMSPIDER 11781
CH$LINK: PUBCHEM CID:12284
CH$LINK: INCHIKEY XJMMNTGIMDZPMU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50211649

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$CHROMATOGRAPHY: RETENTION_INDEX 1418.715
AC$CHROMATOGRAPHY: RETENTION_TIME 510.525 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-0910000000-81203203246ac374e1aa
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  85 14 14
  86 3 3
  87 11 11
  88 26 26
  89 18 18
  90 3 3
  91 2 2
  92 4 4
  93 3 3
  95 17 17
  96 1 1
  97 6 6
  98 4 4
  99 82 82
  100 11 11
  101 64 64
  102 9 9
  103 15 15
  104 3 3
  105 6 6
  109 4 4
  110 3 3
  111 34 34
  112 4 4
  113 15 15
  114 3 3
  115 18 18
  116 108 108
  117 151 151
  118 19 19
  119 13 13
  120 1 1
  125 3 3
  127 6 6
  128 19 19
  129 21 21
  130 80 80
  131 37 37
  132 13 13
  133 83 83
  134 12 12
  135 7 7
  141 42 42
  142 9 9
  143 138 138
  144 24 24
  145 9 9
  146 3 3
  147 999 999
  148 166 166
  149 144 144
  150 18 18
  151 7 7
  156 2 2
  157 37 37
  158 6 6
  159 118 118
  160 15 15
  161 5 5
  162 7 7
  163 4 4
  169 2 2
  171 2 2
  172 215 215
  173 59 59
  174 15 15
  175 3 3
  185 27 27
  186 4 4
  187 1 1
  189 16 16
  190 5 5
  191 6 6
  192 1 1
  199 1 1
  200 56 56
  201 30 30
  202 6 6
  203 3 3
  204 67 67
  205 13 13
  206 6 6
  215 2 2
  217 22 22
  218 5 5
  219 2 2
  231 5 5
  232 1 1
  233 6 6
  234 1 1
  235 1 1
  247 62 62
  248 22 22
  249 9 9
  250 2 2
  275 206 206
  276 48 48
  277 20 20
  278 3 3
  290 1 1
//