ACCESSION: MSBNK-Osaka_Univ-OUF00135
RECORD_TITLE: Chlorogenic acid; GC-EI-TOF; MS; n TMS; RT:1111.990 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$NAME: Chlorogenic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₆H₁₈O₉
CH$EXACT_MASS: 354.09508
CH$SMILES: C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
CH$IUPAC: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
CH$LINK: CAS 327-97-9
CH$LINK: CHEBI 16112
CH$LINK: CHEMBL CHEMBL284616
CH$LINK: CHEMSPIDER 1405788
CH$LINK: INCHIKEY CWVRJTMFETXNAD-JUHZACGLSA-N
CH$LINK: KEGG C00852 C12209
CH$LINK: PUBCHEM CID:1794427

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$CHROMATOGRAPHY: RETENTION_INDEX 3092.214
AC$CHROMATOGRAPHY: RETENTION_TIME 1111.990 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-052b-0975000000-7ff0681e9983191145ac
PK$NUM_PEAK: 320
PK$PEAK: m/z int. rel.int.
  85 20 20
  86 5 5
  87 17 17
  88 19 19
  89 36 36
  90 8 8
  91 70 70
  92 18 18
  93 55 55
  94 12 12
  95 21 21
  96 4 4
  97 13 13
  98 4 4
  99 25 25
  100 5 5
  101 44 44
  102 20 20
  103 165 165
  104 23 23
  105 46 46
  106 7 7
  107 9 9
  108 4 4
  109 17 17
  110 4 4
  111 22 22
  112 9 9
  113 19 19
  114 5 5
  115 80 80
  116 28 28
  117 90 90
  118 14 14
  119 35 35
  120 7 7
  121 27 27
  122 4 4
  123 14 14
  124 3 3
  125 13 13
  126 6 6
  127 23 23
  128 17 17
  129 148 148
  130 24 24
  131 100 100
  132 20 20
  133 233 233
  134 36 36
  135 57 57
  136 11 11
  137 17 17
  138 6 6
  139 19 19
  140 7 7
  141 41 41
  142 20 20
  143 112 112
  144 18 18
  145 32 32
  146 9 9
  147 999 999
  148 166 166
  149 136 136
  150 20 20
  151 87 87
  152 16 16
  153 17 17
  154 10 10
  155 36 36
  156 27 27
  157 28 28
  158 6 6
  159 12 12
  160 12 12
  161 29 29
  162 8 8
  163 40 40
  164 11 11
  165 20 20
  166 34 34
  167 111 111
  168 22 22
  169 20 20
  170 5 5
  171 8 8
  172 3 3
  173 13 13
  174 5 5
  175 29 29
  176 7 7
  177 19 19
  178 4 4
  179 21 21
  180 8 8
  181 32 32
  182 29 29
  183 89 89
  184 19 19
  185 13 13
  186 5 5
  187 7 7
  188 3 3
  189 32 32
  190 25 25
  191 435 435
  192 96 96
  193 96 96
  194 19 19
  195 28 28
  196 5 5
  197 6 6
  198 1 1
  199 5 5
  200 2 2
  201 18 18
  202 7 7
  203 27 27
  204 54 54
  205 31 31
  206 11 11
  207 23 23
  208 7 7
  209 18 18
  210 10 10
  211 13 13
  212 3 3
  213 5 5
  214 2 2
  215 28 28
  216 26 26
  217 64 64
  218 25 25
  219 546 546
  220 103 103
  221 56 56
  222 11 11
  223 35 35
  224 12 12
  225 18 18
  226 6 6
  227 4 4
  228 3 3
  229 11 11
  230 57 57
  231 25 25
  232 12 12
  233 32 32
  234 8 8
  235 9 9
  236 17 17
  237 10 10
  238 7 7
  239 261 261
  240 85 85
  241 42 42
  242 19 19
  243 32 32
  244 20 20
  245 17 17
  246 8 8
  247 10 10
  248 6 6
  249 40 40
  250 14 14
  251 11 11
  252 4 4
  253 5 5
  254 18 18
  255 818 818
  256 220 220
  257 131 131
  258 29 29
  259 14 14
  260 5 5
  261 7 7
  262 2 2
  263 7 7
  264 3 3
  265 7 7
  266 3 3
  267 37 37
  268 13 13
  269 9 9
  270 3 3
  271 9 9
  272 4 4
  273 9 9
  274 3 3
  275 4 4
  276 2 2
  277 14 14
  278 6 6
  279 29 29
  280 33 33
  281 17 17
  282 13 13
  283 58 58
  284 21 21
  285 23 23
  286 7 7
  287 7 7
  288 2 2
  289 12 12
  290 10 10
  291 34 34
  292 65 65
  293 39 39
  294 17 17
  295 6 6
  296 3 3
  297 6 6
  298 4 4
  299 15 15
  300 6 6
  301 3 3
  302 3 3
  303 4 4
  304 5 5
  305 38 38
  306 29 29
  307 430 430
  308 138 138
  309 58 58
  310 15 15
  311 6 6
  312 3 3
  313 25 25
  314 9 9
  315 7 7
  316 2 2
  317 3 3
  318 2 2
  319 2 2
  320 2 2
  321 2 2
  322 4 4
  323 11 11
  324 211 211
  325 72 72
  326 30 30
  327 20 20
  328 7 7
  329 19 19
  330 10 10
  331 21 21
  332 10 10
  333 36 36
  334 36 36
  335 14 14
  336 5 5
  337 3 3
  338 1 1
  339 1 1
  340 1 1
  341 3 3
  342 2 2
  343 7 7
  344 38 38
  345 711 711
  346 282 282
  347 134 134
  348 41 41
  349 12 12
  350 3 3
  351 2 2
  352 1 1
  355 2 2
  356 2 2
  357 10 10
  358 4 4
  359 3 3
  360 1 1
  361 1 1
  363 1 1
  365 1 1
  370 1 1
  371 8 8
  372 76 76
  373 38 38
  374 19 19
  375 10 10
  376 3 3
  377 2 2
  379 1 1
  380 5 5
  381 50 50
  382 22 22
  383 12 12
  384 2 2
  385 1 1
  388 1 1
  389 5 5
  390 2 2
  395 6 6
  396 28 28
  397 85 85
  398 39 39
  399 20 20
  400 6 6
  401 1 1
  406 2 2
  407 1 1
  418 2 2
  419 20 20
  420 11 11
  421 4 4
  422 1 1
  434 1 1
  447 2 2
  448 2 2
  449 1 1
  461 1 1
  462 7 7
  463 7 7
  464 2 2
  469 2 2
  470 2 2
  471 2 2
//