ACCESSION: MSBNK-Osaka_Univ-OUF00037
RECORD_TITLE: 2-MethylHippuric acid; GC-EI-TOF; MS; n TMS; RT:705.094 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$CHROMATOGRAPHY: RETENTION_INDEX 1833.857
AC$CHROMATOGRAPHY: RETENTION_TIME 705.094 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-014i-1911000000-d30157f1d23d841dd7fa
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  85 3 3
  86 20 20
  87 7 7
  88 8 8
  89 47 47
  90 44 44
  91 275 275
  92 25 25
  93 4 4
  94 1 1
  95 1 1
  99 1 1
  100 12 12
  101 12 12
  102 13 13
  103 35 35
  104 16 16
  105 267 267
  106 26 26
  107 3 3
  114 1 1
  115 9 9
  116 32 32
  117 30 30
  118 64 64
  119 999 999
  120 94 94
  121 12 12
  122 2 2
  128 4 4
  129 5 5
  130 61 61
  131 33 33
  132 12 12
  133 45 45
  134 8 8
  135 6 6
  139 1 1
  143 1 1
  144 3 3
  145 5 5
  146 10 10
  147 81 81
  148 18 18
  149 16 16
  150 2 2
  151 1 1
  154 2 2
  157 2 2
  158 11 11
  159 2 2
  160 4 4
  161 3 3
  162 4 4
  163 7 7
  164 1 1
  172 1 1
  173 1 1
  174 6 6
  175 9 9
  176 9 9
  177 76 76
  178 21 21
  179 7 7
  180 1 1
  184 1 1
  186 1 1
  187 1 1
  188 6 6
  189 4 4
  190 17 17
  191 10 10
  192 52 52
  193 11 11
  194 4 4
  202 5 5
  203 5 5
  204 68 68
  205 19 19
  206 29 29
  207 7 7
  208 1 1
  216 1 1
  218 27 27
  219 10 10
  220 59 59
  221 14 14
  222 4 4
  231 1 1
  232 10 10
  233 2 2
  234 3 3
  235 1 1
  247 23 23
  248 12 12
  249 6 6
  250 4 4
  251 1 1
  265 5 5
  266 1 1
  278 6 6
  279 3 3
  280 1 1
  292 1 1
  293 1 1
  294 14 14
  295 10 10
  296 5 5
  297 1 1
  321 5 5
  322 113 113
  323 65 65
  324 23 23
  325 6 6
  326 1 1
  336 12 12
  337 20 20
  338 12 12
  339 4 4
  340 1 1
//