ACCESSION: MSBNK-Osaka_Univ-OUF00038
RECORD_TITLE: 2-MethylHippuric acid; GC-EI-TOF; MS; n TMS; RT:730.804 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$NAME: 2-MethylHippurate
CH$NAME: 2-MethylHippuric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₁NO₃
CH$EXACT_MASS: 193.07389
CH$SMILES: OC(=O)CNC(=O)c(c1)c(C)ccc1
CH$IUPAC: InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
CH$LINK: CAS 42013-20-7
CH$LINK: CHEMSPIDER 82742
CH$LINK: PUBCHEM CID:91637
CH$LINK: INCHIKEY YOEBAVRJHRCKRE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60194818

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$CHROMATOGRAPHY: RETENTION_INDEX 1895.810
AC$CHROMATOGRAPHY: RETENTION_TIME 730.804 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-014i-3920000000-ffcf68f9d13b6ffa54c5
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  85 4 4
  86 16 16
  87 19 19
  88 14 14
  89 97 97
  90 112 112
  91 437 437
  92 43 43
  93 5 5
  94 1 1
  95 2 2
  96 9 9
  97 1 1
  98 2 2
  99 2 2
  100 8 8
  101 9 9
  102 12 12
  103 21 21
  104 14 14
  105 16 16
  106 3 3
  107 1 1
  108 1 1
  109 1 1
  113 1 1
  114 2 2
  115 2 2
  116 24 24
  117 20 20
  118 417 417
  119 999 999
  120 96 96
  121 12 12
  122 1 1
  125 2 2
  126 1 1
  127 1 1
  128 4 4
  129 1 1
  130 19 19
  131 8 8
  132 17 17
  133 5 5
  134 2 2
  135 2 2
  136 2 2
  138 1 1
  144 1 1
  145 3 3
  146 20 20
  147 27 27
  148 8 8
  149 9 9
  150 1 1
  155 1 1
  156 1 1
  159 2 2
  160 2 2
  161 1 1
  162 5 5
  163 2 2
  166 1 1
  167 1 1
  169 1 1
  174 2 2
  175 84 84
  176 11 11
  177 25 25
  178 5 5
  179 2 2
  180 1 1
  181 1 1
  187 1 1
  189 2 2
  190 20 20
  191 10 10
  192 4 4
  193 2 2
  194 1 1
  195 1 1
  197 1 1
  198 1 1
  203 1 1
  204 21 21
  205 8 8
  206 149 149
  207 35 35
  208 10 10
  209 1 1
  214 1 1
  216 2 2
  218 1 1
  220 56 56
  221 17 17
  222 4 4
  230 1 1
  247 1 1
  248 2 2
  249 1 1
  250 42 42
  251 13 13
  252 3 3
  255 1 1
  256 1 1
  265 69 69
  266 27 27
  267 5 5
  268 1 1
  276 1 1
  286 1 1
  299 1 1
  300 1 1
  323 1 1
  329 1 1
  333 1 1
  338 2 2
  339 1 1
  346 1 1
  362 1 1
  378 1 1
  394 1 1
  401 1 1
  402 1 1
  412 1 1
  424 1 1
  436 1 1
  445 1 1
  456 1 1
  479 1 1
  500 1 1
//