ACCESSION: MSBNK-Osaka_Univ-OUF00413
RECORD_TITLE: 4-Aminohippuric acid; GC-EI-TOF; MS; n TMS; RT:930.862 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$NAME: p-Aminohippuric acid
CH$NAME: 4-Aminohippuric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₁₀N₂O₃
CH$EXACT_MASS: 194.06914
CH$SMILES: OC(=O)CNC(=O)c(c1)ccc(N)c1
CH$IUPAC: InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)
CH$LINK: CAS 61-78-9
CH$LINK: CHEBI 104011
CH$LINK: CHEMSPIDER 2063
CH$LINK: KEGG D01421
CH$LINK: PUBCHEM CID:2148
CH$LINK: INCHIKEY HSMNQINEKMPTIC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7022590

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$CHROMATOGRAPHY: RETENTION_INDEX 2454.691
AC$CHROMATOGRAPHY: RETENTION_TIME 930.862 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0006-0910000000-d6e2bf0631a469ca607b
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  85 4 4
  86 9 9
  87 5 5
  88 7 7
  89 11 11
  90 10 10
  91 40 40
  92 31 31
  93 17 17
  94 9 9
  95 13 13
  96 4 4
  97 2 2
  98 3 3
  99 1 1
  100 9 9
  101 6 6
  102 10 10
  103 10 10
  104 11 11
  105 17 17
  106 15 15
  107 10 10
  108 11 11
  109 3 3
  110 2 2
  115 1 1
  116 15 15
  117 15 15
  118 25 25
  119 62 62
  120 132 132
  121 32 32
  122 9 9
  123 3 3
  124 1 1
  125 2 2
  126 3 3
  127 1 1
  129 1 1
  130 5 5
  131 8 8
  132 42 42
  133 19 19
  134 83 83
  135 18 18
  136 7 7
  139 1 1
  144 1 1
  145 3 3
  146 22 22
  147 18 18
  148 62 62
  149 47 47
  150 22 22
  151 4 4
  154 18 18
  155 1 1
  159 2 2
  160 5 5
  161 4 4
  162 25 25
  163 9 9
  164 27 27
  165 8 8
  166 2 2
  173 1 1
  174 1 1
  175 10 10
  176 57 57
  177 15 15
  178 15 15
  179 5 5
  180 1 1
  188 1 1
  189 2 2
  190 19 19
  191 13 13
  192 999 999
  193 178 178
  194 54 54
  195 6 6
  203 1 1
  204 5 5
  205 18 18
  206 11 11
  207 1 1
  208 2 2
  217 1 1
  219 1 1
  220 32 32
  221 18 18
  222 9 9
  223 2 2
  233 2 2
  235 2 2
  236 1 1
  237 1 1
  248 18 18
  249 3 3
  250 5 5
  264 2 2
  265 1 1
  266 2 2
  277 5 5
  278 3 3
  279 8 8
  280 1 1
  291 1 1
  292 1 1
  293 75 75
  294 27 27
  295 11 11
  296 2 2
  323 19 19
  324 6 6
  325 2 2
  326 1 1
  337 4 4
  338 103 103
  339 35 35
  340 15 15
  341 2 2
//