ACCESSION: MSBNK-RIKEN-PR040027
RECORD_TITLE: Kaempferol; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2016.01.19 (Created 2007.11.09, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 3,4',5,7-tetrahydroxyflavone
CH$NAME: Kaempferol
CH$NAME: Kaem
CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₅H₁₀O₆
CH$EXACT_MASS: 286.04774
CH$SMILES: Oc(c3)ccc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
CH$LINK: CAS 520-18-3
CH$LINK: KEGG C05903
CH$LINK: PUBCHEM CID:5280863
CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7020768

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 285
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-052u-1930000000-5d1efaab99e70a34f394
PK$NUM_PEAK: 180
PK$PEAK: m/z int. rel.int.
  50.5644 36 25
  51.4676 33 23
  52.4136 42 30
  53.2875 41 29
  54.2127 32 22
  55.2823 39 28
  58.9573 39 28
  59.8702 31 22
  60.8869 36 25
  63.0446 134 96
  64.0747 40 28
  65.0786 176 126
  66.0003 42 30
  67.0539 75 53
  69.0104 55 39
  69.9423 30 21
  70.8238 29 20
  72.0766 28 20
  74.6172 38 27
  75.4740 31 22
  77.0471 57 40
  78.0449 28 20
  79.0500 103 74
  80.0285 91 65
  81.0017 65 46
  82.0036 40 28
  83.0500 274 196
  83.8994 55 39
  84.9541 33 23
  86.0858 34 24
  89.0492 80 57
  91.0593 219 157
  92.0873 246 176
  93.0676 1390 999
  93.9854 209 150
  95.0551 250 179
  96.0020 74 53
  97.0403 42 30
  103.1898 36 25
  104.1064 30 21
  105.0908 220 158
  106.0276 84 60
  107.0513 549 394
  108.0639 681 489
  109.0376 440 316
  109.9277 75 53
  111.2568 48 34
  112.7401 28 20
  114.1555 28 20
  115.1314 86 61
  116.1727 51 36
  117.0751 915 657
  117.9098 139 99
  119.0742 304 218
  120.0183 215 154
  120.9995 199 143
  121.9386 64 45
  123.0460 212 152
  123.9722 91 65
  125.2215 45 32
  126.8559 51 36
  127.9269 65 46
  129.0273 153 109
  130.0572 227 163
  131.0816 428 307
  132.0248 167 120
  133.0744 342 245
  133.9427 81 58
  135.0515 431 309
  136.0390 286 205
  137.0343 316 227
  137.8563 77 55
  139.0526 76 54
  140.0088 47 33
  141.0439 166 119
  142.0636 156 112
  143.0891 990 711
  143.9902 207 148
  145.0621 802 576
  145.9295 200 143
  147.0319 156 112
  147.9552 81 58
  148.9784 63 45
  150.0483 46 33
  151.0221 320 229
  151.9410 92 66
  152.9693 65 46
  154.0671 390 280
  155.0580 503 361
  156.0760 488 350
  157.0755 779 559
  158.0283 463 332
  159.0665 1020 733
  159.9560 239 171
  161.0433 671 482
  161.8954 138 99
  163.0115 296 212
  164.0143 302 217
  165.0109 141 101
  165.9855 65 46
  167.0799 417 299
  168.0288 223 160
  169.0761 309 222
  170.0492 170 122
  171.0715 571 410
  171.9852 143 102
  173.0610 366 263
  174.0066 164 117
  175.0110 122 87
  175.9731 48 34
  176.9536 54 38
  177.8132 29 20
  179.0608 57 40
  180.0178 54 38
  181.0510 39 28
  182.0578 196 140
  183.0829 555 398
  184.0469 454 326
  185.0543 756 543
  185.9664 239 171
  187.0590 854 613
  187.9721 208 149
  188.9734 109 78
  189.9567 65 46
  190.9975 131 94
  191.9998 92 66
  192.9169 47 33
  193.7756 33 23
  195.0768 238 171
  196.0077 103 74
  196.9886 117 84
  198.0272 131 94
  199.0491 140 100
  200.0546 93 66
  201.0566 219 157
  201.9591 75 53
  209.0081 44 31
  210.0628 186 133
  211.0589 802 576
  211.9972 243 174
  213.0171 257 184
  214.0131 362 260
  215.0003 249 178
  215.9017 89 63
  216.8992 49 35
  218.1631 35 25
  219.0885 80 57
  220.8813 28 20
  223.0355 85 61
  223.9845 43 30
  224.8375 38 27
  225.8030 66 47
  227.0490 726 521
  228.0157 177 127
  229.0383 374 268
  229.9445 86 61
  231.4677 36 25
  235.8513 30 21
  238.0285 97 69
  239.0543 654 470
  240.0088 285 204
  240.9618 122 87
  241.9942 48 34
  243.0377 155 111
  243.9095 40 28
  252.5667 28 20
  255.0522 504 362
  255.9836 142 102
  257.0052 103 74
  257.9217 35 25
  266.0464 41 29
  267.0702 205 147
  268.0515 205 147
  268.9888 53 38
  282.7227 44 31
  284.0126 114 81
  285.0527 1126 809
  285.9692 231 166
  287.0686 57 40
  288.7403 28 20
//