ACCESSION: MSBNK-Osaka_Univ-OUF00422
RECORD_TITLE: Phosphoenolpyruvic acid; GC-EI-TOF; MS; n TMS; RT:595.606 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$NAME: Phosphoenolpyruvic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃H₅O₆P
CH$EXACT_MASS: 167.98237
CH$SMILES: C=C(C(O)=O)OP(O)(O)=O
CH$IUPAC: InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
CH$LINK: CAS 138-08-9
CH$LINK: CHEBI 18021 26055 44897
CH$LINK: CHEMSPIDER 980
CH$LINK: KEGG C00074
CH$LINK: PUBCHEM CID:1005
CH$LINK: INCHIKEY DTBNBXWJWCWCIK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80861797

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$CHROMATOGRAPHY: RETENTION_INDEX 1587.912
AC$CHROMATOGRAPHY: RETENTION_TIME 595.606 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0292-0962000000-44d3914b4e07e5c50e3f
PK$NUM_PEAK: 195
PK$PEAK: m/z int. rel.int.
  85 26 26
  86 5 5
  87 27 27
  88 9 9
  89 33 33
  90 8 8
  91 28 28
  92 8 8
  93 24 24
  94 2 2
  95 8 8
  96 4 4
  97 6 6
  98 28 28
  99 19 19
  100 8 8
  101 17 17
  102 10 10
  103 78 78
  104 17 17
  105 49 49
  106 17 17
  107 42 42
  108 6 6
  109 23 23
  111 3 3
  113 6 6
  115 96 96
  116 19 19
  117 47 47
  118 10 10
  119 72 72
  120 11 11
  121 66 66
  122 6 6
  123 25 25
  124 2 2
  125 2 2
  127 6 6
  128 1 1
  129 27 27
  130 5 5
  131 90 90
  132 21 21
  133 559 559
  134 81 81
  135 279 279
  136 37 37
  137 115 115
  138 12 12
  139 14 14
  141 8 8
  142 16 16
  143 18 18
  144 7 7
  145 11 11
  146 3 3
  147 999 999
  148 165 165
  149 98 98
  150 16 16
  151 49 49
  152 8 8
  153 14 14
  155 3 3
  157 6 6
  158 1 1
  159 8 8
  161 19 19
  162 2 2
  163 9 9
  164 1 1
  165 27 27
  166 6 6
  167 34 34
  168 6 6
  169 4 4
  171 5 5
  173 1 1
  175 1 1
  176 1 1
  177 16 16
  178 3 3
  179 27 27
  180 7 7
  181 118 118
  182 23 23
  183 39 39
  184 12 12
  185 4 4
  189 86 86
  190 34 34
  191 68 68
  192 16 16
  193 63 63
  194 16 16
  195 94 94
  196 26 26
  197 32 32
  198 8 8
  199 9 9
  200 2 2
  201 6 6
  202 3 3
  203 4 4
  204 1 1
  205 7 7
  207 90 90
  208 21 21
  209 31 31
  210 71 71
  211 736 736
  212 144 144
  213 90 90
  214 41 41
  215 20 20
  216 8 8
  217 458 458
  218 92 92
  219 44 44
  220 7 7
  221 11 11
  222 3 3
  223 20 20
  224 6 6
  225 162 162
  226 35 35
  227 165 165
  228 33 33
  229 19 19
  230 2 2
  231 1 1
  237 9 9
  238 35 35
  239 8 8
  240 2 2
  241 2 2
  242 5 5
  243 110 110
  244 22 22
  245 10 10
  246 1 1
  251 5 5
  253 2 2
  254 1 1
  255 8 8
  256 3 3
  257 1 1
  265 1 1
  266 21 21
  267 20 20
  268 4 4
  269 14 14
  270 3 3
  271 1 1
  281 19 19
  282 3 3
  283 15 15
  284 7 7
  285 28 28
  286 7 7
  287 3 3
  294 6 6
  295 6 6
  296 2 2
  297 4 4
  298 15 15
  299 239 239
  300 79 79
  301 49 49
  302 10 10
  303 4 4
  311 1 1
  313 4 4
  314 9 9
  315 20 20
  316 5 5
  317 4 4
  318 1 1
  325 3 3
  326 1 1
  328 8 8
  329 4 4
  330 2 2
  368 33 33
  369 392 392
  370 140 140
  371 68 68
  372 16 16
  373 3 3
  383 3 3
  384 39 39
  385 16 16
  386 6 6
  387 1 1
//