ACCESSION: MSBNK-Osaka_Univ-OUF00034
RECORD_TITLE: 2-Isopropylmalic acid; GC-EI-TOF; MS; n TMS; RT:584.944 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$NAME: 2-Isopropylmalic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₁₂O₅
CH$EXACT_MASS: 176.06847
CH$SMILES: OC(=O)CC(O)(C(C)C)C(O)=O
CH$IUPAC: InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
CH$LINK: CAS 3237-44-3
CH$LINK: CHEBI 28635 35129
CH$LINK: CHEMSPIDER 76
CH$LINK: PUBCHEM CID:77
CH$LINK: INCHIKEY BITYXLXUCSKTJS-UHFFFAOYSA-N

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$CHROMATOGRAPHY: RETENTION_INDEX 1566.018
AC$CHROMATOGRAPHY: RETENTION_TIME 584.944 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-0930000000-7850f9c6f78074ef078e
PK$NUM_PEAK: 185
PK$PEAK: m/z int. rel.int.
  85 20 20
  86 6 6
  87 13 13
  88 6 6
  89 12 12
  90 1 1
  91 84 84
  92 11 11
  93 11 11
  94 3 3
  95 46 46
  96 9 9
  97 47 47
  98 5 5
  99 30 30
  100 5 5
  101 18 18
  102 7 7
  103 27 27
  104 4 4
  105 11 11
  106 1 1
  107 1 1
  108 2 2
  109 2 2
  110 1 1
  111 7 7
  112 5 5
  113 106 106
  114 10 10
  115 138 138
  116 24 24
  117 130 130
  118 14 14
  119 22 22
  120 3 3
  121 2 2
  122 2 2
  123 19 19
  124 2 2
  125 5 5
  126 1 1
  127 14 14
  128 2 2
  129 84 84
  130 12 12
  131 90 90
  132 16 16
  133 184 184
  134 28 28
  135 21 21
  136 3 3
  137 2 2
  139 1 1
  140 1 1
  141 29 29
  142 8 8
  143 112 112
  144 18 18
  145 15 15
  146 5 5
  147 999 999
  148 160 160
  149 206 206
  150 28 28
  151 15 15
  152 2 2
  153 2 2
  155 4 4
  156 2 2
  157 182 182
  158 35 35
  159 16 16
  160 3 3
  161 6 6
  162 2 2
  163 29 29
  164 6 6
  165 3 3
  168 1 1
  169 28 28
  170 6 6
  171 21 21
  172 3 3
  173 9 9
  174 1 1
  175 9 9
  176 2 2
  177 6 6
  178 1 1
  179 1 1
  183 2 2
  184 3 3
  185 68 68
  186 13 13
  187 10 10
  188 2 2
  189 21 21
  190 11 11
  191 18 18
  192 4 4
  193 2 2
  196 1 1
  197 7 7
  198 1 1
  199 1 1
  201 3 3
  202 2 2
  203 13 13
  204 11 11
  205 9 9
  206 2 2
  207 7 7
  208 2 2
  209 1 1
  212 7 7
  213 69 69
  214 12 12
  215 10 10
  216 3 3
  217 69 69
  218 17 17
  219 12 12
  220 3 3
  221 35 35
  222 9 9
  223 5 5
  224 1 1
  225 1 1
  227 1 1
  229 1 1
  230 1 1
  231 92 92
  232 31 31
  233 15 15
  234 3 3
  235 1 1
  236 1 1
  237 1 1
  243 10 10
  244 4 4
  245 13 13
  246 4 4
  247 2 2
  248 1 1
  249 1 1
  258 1 1
  259 108 108
  260 28 28
  261 52 52
  262 12 12
  263 5 5
  264 1 1
  273 1 1
  274 3 3
  275 369 369
  276 92 92
  277 39 39
  278 8 8
  279 1 1
  286 1 1
  287 65 65
  288 16 16
  289 11 11
  290 2 2
  291 2 2
  301 1 1
  305 14 14
  306 6 6
  307 5 5
  308 1 1
  333 4 4
  334 3 3
  335 1 1
  348 2 2
  349 51 51
  350 23 23
  351 12 12
  352 4 4
  353 1 1
  376 3 3
  377 39 39
  378 16 16
  379 8 8
  380 2 2
//