ACCESSION: MSBNK-Osaka_Univ-OUF00036
RECORD_TITLE: 2-Methylglutaric acid; GC-EI-TOF; MS; n TMS; RT:505.385 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$NAME: 2-MethylGlutarate
CH$NAME: 2-Methylglutaric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₀O₄
CH$EXACT_MASS: 146.05791
CH$SMILES: OC(=O)CCC(C)C(O)=O
CH$IUPAC: InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
CH$LINK: CAS 617-62-9
CH$LINK: CHEMSPIDER 11549
CH$LINK: KEGG C05282
CH$LINK: PUBCHEM CID:12046
CH$LINK: INCHIKEY AQYCMVICBNBXNA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021632

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$CHROMATOGRAPHY: RETENTION_INDEX 1408.830
AC$CHROMATOGRAPHY: RETENTION_TIME 505.385 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-0920000000-058119efdad0e6068dea
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  85 31 31
  86 59 59
  87 24 24
  88 28 28
  89 24 24
  90 2 2
  91 3 3
  92 2 2
  93 3 3
  95 6 6
  97 6 6
  98 2 2
  99 40 40
  100 8 8
  101 60 60
  102 13 13
  103 22 22
  104 4 4
  105 10 10
  106 1 1
  107 1 1
  109 3 3
  110 3 3
  111 35 35
  112 5 5
  113 36 36
  114 6 6
  115 43 43
  116 120 120
  117 90 90
  118 14 14
  119 14 14
  120 1 1
  123 1 1
  125 4 4
  127 3 3
  128 5 5
  129 217 217
  130 146 146
  131 86 86
  132 21 21
  133 116 116
  134 21 21
  135 11 11
  136 1 1
  139 1 1
  141 15 15
  142 4 4
  143 97 97
  144 107 107
  145 38 38
  146 67 67
  147 999 999
  148 169 169
  149 312 312
  150 44 44
  151 20 20
  152 1 1
  155 1 1
  156 2 2
  157 181 181
  158 26 26
  159 23 23
  160 2 2
  161 1 1
  162 22 22
  163 9 9
  164 2 2
  165 2 2
  171 3 3
  172 302 302
  173 75 75
  174 20 20
  175 4 4
  176 1 1
  185 4 4
  188 1 1
  189 52 52
  190 24 24
  191 9 9
  192 2 2
  199 1 1
  200 47 47
  201 23 23
  202 5 5
  203 18 18
  204 190 190
  205 47 47
  206 19 19
  207 3 3
  217 22 22
  218 22 22
  219 7 7
  220 1 1
  231 104 104
  232 50 50
  233 22 22
  234 5 5
  235 1 1
  240 1 1
  243 1 1
  247 81 81
  248 44 44
  249 22 22
  250 5 5
  251 1 1
  266 1 1
  275 189 189
  276 79 79
  277 27 27
  278 5 5
//