ACCESSION: MSBNK-Osaka_Univ-OUF00117
RECORD_TITLE: Apigenin; GC-EI-TOF; MS; n TMS; RT:1121.745 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$NAME: Apigenine
CH$NAME: Apigenin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.05282
CH$SMILES: Oc(c3)ccc(c3)C(=C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
CH$LINK: CAS 520-36-5
CH$LINK: CHEBI 18388
CH$LINK: CHEMSPIDER 4444100
CH$LINK: KEGG C01477
CH$LINK: PUBCHEM CID:5280443
CH$LINK: INCHIKEY KZNIFHPLKGYRTM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6022391

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$CHROMATOGRAPHY: RETENTION_INDEX 3130.815
AC$CHROMATOGRAPHY: RETENTION_TIME 1121.745 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-03xv-1913500000-be46740b1210f9e106ee
PK$NUM_PEAK: 270
PK$PEAK: m/z int. rel.int.
  85 71 71
  86 17 17
  87 23 23
  88 9 9
  89 45 45
  90 30 30
  91 112 112
  92 50 50
  93 53 53
  94 24 24
  95 66 66
  96 20 20
  97 16 16
  98 10 10
  99 259 259
  100 37 37
  101 87 87
  102 15 15
  103 41 41
  104 8 8
  105 62 62
  106 19 19
  107 86 86
  108 13 13
  109 32 32
  111 62 62
  112 2 2
  113 40 40
  114 7 7
  115 156 156
  116 20 20
  117 24 24
  118 13 13
  119 53 53
  120 13 13
  121 104 104
  122 24 24
  123 170 170
  124 9 9
  125 73 73
  126 2 2
  127 3 3
  128 52 52
  130 8 8
  131 26 26
  133 52 52
  134 23 23
  135 126 126
  136 36 36
  137 47 47
  139 63 63
  140 52 52
  141 13 13
  142 9 9
  143 24 24
  144 6 6
  145 63 63
  146 27 27
  147 40 40
  148 28 28
  149 70 70
  150 54 54
  151 74 74
  152 47 47
  153 104 104
  154 6 6
  155 60 60
  156 6 6
  157 38 38
  159 39 39
  160 14 14
  161 59 59
  162 11 11
  163 61 61
  164 33 33
  165 74 74
  166 15 15
  167 46 46
  168 35 35
  169 17 17
  170 17 17
  171 26 26
  172 9 9
  173 28 28
  174 2 2
  175 245 245
  176 91 91
  177 104 104
  178 50 50
  179 57 57
  180 21 21
  181 31 31
  182 27 27
  183 15 15
  184 26 26
  185 41 41
  187 8 8
  189 21 21
  190 10 10
  191 67 67
  192 472 472
  193 278 278
  194 45 45
  195 53 53
  196 29 29
  197 26 26
  199 12 12
  200 23 23
  201 5 5
  203 8 8
  204 13 13
  206 10 10
  207 43 43
  208 15 15
  209 32 32
  210 6 6
  211 20 20
  212 9 9
  213 2 2
  215 8 8
  217 30 30
  219 17 17
  220 5 5
  221 17 17
  222 19 19
  223 61 61
  224 34 34
  225 163 163
  226 17 17
  227 28 28
  228 2 2
  229 4 4
  230 7 7
  231 3 3
  233 7 7
  234 18 18
  236 2 2
  238 5 5
  239 8 8
  241 16 16
  242 4 4
  245 2 2
  247 5 5
  251 6 6
  252 20 20
  253 13 13
  254 9 9
  255 15 15
  256 6 6
  258 13 13
  260 5 5
  261 8 8
  264 8 8
  265 2 2
  267 4 4
  269 13 13
  270 18 18
  274 13 13
  276 2 2
  277 11 11
  279 6 6
  280 12 12
  281 10 10
  283 24 24
  284 17 17
  285 11 11
  289 8 8
  293 10 10
  295 31 31
  296 2 2
  297 30 30
  298 7 7
  299 6 6
  302 10 10
  306 9 9
  307 10 10
  309 71 71
  310 14 14
  311 46 46
  312 20 20
  313 69 69
  314 11 11
  316 29 29
  321 8 8
  323 40 40
  324 8 8
  325 39 39
  326 32 32
  327 51 51
  328 25 25
  329 15 15
  330 2 2
  331 7 7
  333 4 4
  336 5 5
  338 4 4
  339 13 13
  340 143 143
  341 45 45
  342 48 48
  347 6 6
  353 20 20
  357 6 6
  359 8 8
  360 6 6
  361 14 14
  362 13 13
  367 18 18
  369 15 15
  370 8 8
  371 34 34
  372 8 8
  374 17 17
  379 8 8
  381 19 19
  382 8 8
  383 2 2
  385 10 10
  386 8 8
  387 19 19
  390 3 3
  391 3 3
  396 48 48
  397 47 47
  398 80 80
  399 542 542
  400 299 299
  401 120 120
  402 27 27
  404 1 1
  405 10 10
  408 3 3
  409 19 19
  410 14 14
  411 15 15
  412 28 28
  413 274 274
  414 999 999
  415 489 489
  416 211 211
  417 63 63
  418 8 8
  419 18 18
  420 2 2
  421 4 4
  422 2 2
  424 4 4
  425 3 3
  429 6 6
  430 3 3
  436 4 4
  437 4 4
  441 10 10
  442 19 19
  444 6 6
  454 1 1
  460 18 18
  462 2 2
  466 6 6
  467 2 2
  469 8 8
  472 7 7
  475 1 1
  476 6 6
  477 6 6
  483 8 8
  486 10 10
  490 10 10
  492 2 2
  494 4 4
//