ACCESSION: MSBNK-Osaka_Univ-OUF00265
RECORD_TITLE: Hippuric acid; GC-EI-TOF; MS; n TMS; RT:714.009 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$NAME: Hippurate
CH$NAME: Hippuric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₉NO₃
CH$EXACT_MASS: 179.05824
CH$SMILES: OC(=O)CNC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
CH$LINK: CAS 495-69-2
CH$LINK: CHEBI 18089
CH$LINK: CHEMSPIDER 451
CH$LINK: KEGG C01586 D00855
CH$LINK: PUBCHEM CID:464
CH$LINK: INCHIKEY QIAFMBKCNZACKA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9046073

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$CHROMATOGRAPHY: RETENTION_INDEX 1855.339
AC$CHROMATOGRAPHY: RETENTION_TIME 714.009 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0a4i-0930000000-6f50aaca6d403e269682
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  85 1 1
  86 16 16
  87 19 19
  88 15 15
  89 11 11
  90 6 6
  91 12 12
  92 1 1
  93 2 2
  96 10 10
  100 5 5
  101 5 5
  102 9 9
  103 14 14
  104 29 29
  105 999 999
  106 84 84
  107 6 6
  116 17 17
  117 24 24
  118 17 17
  119 3 3
  121 4 4
  130 5 5
  131 2 2
  132 4 4
  133 7 7
  134 16 16
  135 12 12
  146 1 1
  147 1 1
  148 4 4
  149 5 5
  161 6 6
  162 3 3
  163 10 10
  164 1 1
  176 1 1
  177 12 12
  178 2 2
  179 2 2
  190 45 45
  191 11 11
  192 14 14
  193 1 1
  204 2 2
  205 1 1
  206 356 356
  207 94 94
  208 24 24
  209 3 3
  236 49 49
  237 8 8
  238 1 1
  251 1 1
//