ACCESSION: MSBNK-Osaka_Univ-OUF00427
RECORD_TITLE: Prephenic acid; GC-EI-TOF; MS; n TMS; RT:597.718 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$NAME: Prephenate
CH$NAME: Prephenic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₀O₆
CH$EXACT_MASS: 226.04774
CH$SMILES: OC(C=1)C=CC(C1)(C(O)=O)CC(=O)C(O)=O
CH$IUPAC: InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)
CH$LINK: CAS 126-49-8
CH$LINK: CHEBI 16666 29934
CH$LINK: CHEMSPIDER 1001
CH$LINK: KEGG C00254
CH$LINK: PUBCHEM 3553
CH$LINK: INCHIKEY FPWMCUPFBRFMLH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60894109

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$CHROMATOGRAPHY: RETENTION_INDEX 1592.248
AC$CHROMATOGRAPHY: RETENTION_TIME 597.718 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-014u-8910000000-3415a97033f86fa8c8a8
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  85 24 24
  86 21 21
  87 40 40
  88 26 26
  89 819 819
  90 357 357
  91 924 924
  92 81 81
  93 12 12
  94 1 1
  95 4 4
  96 2 2
  98 7 7
  99 5 5
  100 11 11
  101 4 4
  102 18 18
  103 29 29
  104 17 17
  105 55 55
  106 7 7
  107 6 6
  108 4 4
  109 1 1
  110 8 8
  114 12 12
  115 26 26
  116 999 999
  117 340 340
  118 44 44
  119 11 11
  120 3 3
  121 30 30
  122 19 19
  123 2 2
  125 10 10
  126 1 1
  127 1 1
  128 4 4
  129 4 4
  130 16 16
  131 14 14
  132 14 14
  133 17 17
  134 3 3
  135 15 15
  136 2 2
  137 6 6
  142 10 10
  143 18 18
  144 28 28
  145 9 9
  146 24 24
  147 73 73
  148 35 35
  149 8 8
  150 2 2
  151 22 22
  152 3 3
  158 2 2
  159 1 1
  160 9 9
  161 2 2
  162 4 4
  163 2 2
  164 1 1
  173 1 1
  174 33 33
  175 36 36
  176 14 14
  177 3 3
  179 4 4
  188 2 2
  189 230 230
  190 51 51
  191 60 60
  192 12 12
  193 4 4
  204 1 1
  218 2 2
  219 1 1
  220 1 1
  234 1 1
  235 2 2
  250 200 200
  251 39 39
  252 12 12
  253 1 1
  264 1 1
  265 114 114
  266 26 26
  267 8 8
//