ACCESSION: MSBNK-Osaka_Univ-OUF00136
RECORD_TITLE: Chlorogenic acid; GC-EI-TOF; MS; n TMS; RT:1078.990 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$CHROMATOGRAPHY: RETENTION_INDEX 2965.337
AC$CHROMATOGRAPHY: RETENTION_TIME 1078.990 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-052b-0975000000-25fbc0fd86e2102b1846
PK$NUM_PEAK: 286
PK$PEAK: m/z int. rel.int.
  85 16 16
  87 18 18
  88 17 17
  89 36 36
  91 72 72
  92 14 14
  93 72 72
  94 5 5
  95 26 26
  96 7 7
  97 10 10
  98 10 10
  99 12 12
  100 2 2
  101 47 47
  102 13 13
  103 164 164
  104 19 19
  105 61 61
  106 4 4
  109 6 6
  110 6 6
  111 11 11
  113 8 8
  114 3 3
  115 85 85
  116 27 27
  117 85 85
  118 6 6
  119 56 56
  120 10 10
  121 22 22
  122 3 3
  123 15 15
  126 10 10
  127 28 28
  128 19 19
  129 163 163
  130 29 29
  131 109 109
  132 24 24
  133 237 237
  134 34 34
  135 61 61
  137 22 22
  139 24 24
  140 6 6
  141 40 40
  142 30 30
  143 121 121
  144 3 3
  145 31 31
  146 2 2
  147 999 999
  148 163 163
  149 145 145
  150 18 18
  151 84 84
  152 6 6
  153 14 14
  154 6 6
  155 33 33
  156 21 21
  157 24 24
  159 10 10
  160 13 13
  161 27 27
  162 5 5
  163 39 39
  164 11 11
  165 14 14
  166 35 35
  167 149 149
  168 24 24
  169 22 22
  171 5 5
  172 5 5
  173 2 2
  174 11 11
  175 24 24
  176 9 9
  177 22 22
  179 13 13
  180 3 3
  181 29 29
  182 36 36
  183 84 84
  184 18 18
  185 9 9
  187 7 7
  188 9 9
  189 34 34
  190 25 25
  191 444 444
  192 95 95
  193 109 109
  194 22 22
  195 20 20
  196 7 7
  197 3 3
  199 3 3
  201 14 14
  202 9 9
  203 25 25
  204 52 52
  205 25 25
  207 30 30
  208 7 7
  209 11 11
  210 1 1
  211 15 15
  212 5 5
  213 1 1
  215 33 33
  216 33 33
  217 69 69
  218 28 28
  219 552 552
  220 110 110
  221 73 73
  222 11 11
  223 30 30
  224 11 11
  225 20 20
  226 6 6
  227 2 2
  229 4 4
  230 59 59
  231 18 18
  232 5 5
  233 30 30
  234 4 4
  235 10 10
  236 15 15
  237 13 13
  238 8 8
  239 282 282
  240 103 103
  241 48 48
  242 11 11
  243 35 35
  244 16 16
  245 4 4
  246 8 8
  247 9 9
  249 33 33
  250 5 5
  251 10 10
  252 1 1
  253 3 3
  254 26 26
  255 833 833
  256 250 250
  257 146 146
  258 38 38
  259 10 10
  260 3 3
  261 7 7
  263 3 3
  265 6 6
  266 3 3
  267 47 47
  268 10 10
  269 17 17
  271 3 3
  274 6 6
  275 8 8
  276 6 6
  277 20 20
  279 18 18
  280 32 32
  281 18 18
  282 10 10
  283 59 59
  284 19 19
  285 21 21
  286 4 4
  287 6 6
  289 6 6
  291 46 46
  292 68 68
  293 57 57
  294 10 10
  296 7 7
  297 13 13
  298 1 1
  299 23 23
  300 7 7
  301 1 1
  302 4 4
  304 12 12
  305 26 26
  306 20 20
  307 460 460
  308 157 157
  309 59 59
  310 7 7
  311 3 3
  312 1 1
  313 17 17
  314 9 9
  315 11 11
  317 3 3
  319 2 2
  320 5 5
  321 6 6
  323 9 9
  324 212 212
  325 69 69
  326 22 22
  327 3 3
  328 5 5
  329 15 15
  330 8 8
  331 14 14
  332 10 10
  333 30 30
  334 35 35
  335 20 20
  336 18 18
  338 15 15
  341 2 2
  344 36 36
  345 674 674
  346 299 299
  347 129 129
  348 45 45
  349 12 12
  350 4 4
  352 6 6
  356 3 3
  359 1 1
  360 9 9
  361 6 6
  363 3 3
  365 3 3
  369 4 4
  370 6 6
  371 8 8
  372 70 70
  373 24 24
  374 15 15
  378 6 6
  381 26 26
  382 12 12
  384 2 2
  385 9 9
  386 1 1
  388 1 1
  389 3 3
  391 1 1
  392 6 6
  395 1 1
  396 25 25
  397 69 69
  398 31 31
  399 16 16
  400 1 1
  405 1 1
  414 4 4
  418 2 2
  419 7 7
  424 7 7
  425 2 2
  428 3 3
  429 7 7
  434 7 7
  438 2 2
  440 10 10
  443 6 6
  445 7 7
  447 11 11
  448 3 3
  449 2 2
  450 5 5
  453 6 6
  457 3 3
  463 4 4
  471 11 11
  473 3 3
  485 5 5
  488 8 8
  494 1 1
  496 5 5
  497 2 2
  500 2 2
//