ACCESSION: MSBNK-BGC_Munich-RP004703
RECORD_TITLE: Kaempferol; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.21
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 47

CH$NAME: Kaempferol
CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₅H₁₀O₆
CH$EXACT_MASS: 286.0477
CH$SMILES: c1cc(ccc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O
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$LINK: CHEBI 28499
CH$LINK: KEGG C05903
CH$LINK: LIPIDMAPS LMPK12110003
CH$LINK: PUBCHEM CID:5280863
CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4444395
CH$LINK: COMPTOX DTXSID7020768

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.992 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 287.0548
MS$FOCUSED_ION: PRECURSOR_M/Z 287.055
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-0f79-0890000000-b429f849456a6d01de6d
PK$NUM_PEAK: 175
PK$PEAK: m/z int. rel.int.
  62.0234 50 2
  75.0649 90 4
  76.998 62 3
  79.0416 48 2
  83.0344 48 2
  85.0519 38 2
  87.0184 86 4
  88.9983 58 3
  90.068 130 6
  93.0063 48 2
  93.0664 80 4
  94.0161 40 2
  98.0145 40 2
  99.0297 54 2
  101.0837 80 4
  102.0099 66 3
  103.0022 68 3
  104.0501 50 2
  106.0515 40 2
  106.0618 74 3
  107.0092 68 3
  109.0285 86 4
  110.9945 38 2
  113.9794 64 3
  117.9778 46 2
  122.0564 50 2
  123.0515 68 3
  125.0266 78 4
  126.0542 38 2
  127.0188 108 5
  131.0585 46 2
  131.9925 42 2
  134.0107 52 2
  135.0679 36 1
  137.0252 124 6
  139.0541 52 2
  139.0618 70 3
  140.0693 86 4
  141.0642 58 3
  142.0403 46 2
  143.0307 76 4
  143.0454 86 4
  143.9915 42 2
  144.0403 48 2
  144.0653 64 3
  145.0241 58 3
  145.0877 64 3
  146.0689 82 4
  147.0451 980 52
  148.0165 54 2
  148.0507 110 5
  149.0258 96 5
  150.0155 60 3
  150.0326 38 2
  150.0468 64 3
  151.0548 36 1
  153.0194 15752 846
  154.0226 862 46
  154.0578 52 2
  154.0662 88 4
  155.0229 180 9
  155.0486 98 5
  156.0365 38 2
  157.0292 136 7
  157.066 1880 101
  158.0145 60 3
  158.0358 68 3
  158.0698 212 11
  159.0434 74 3
  161.0219 66 3
  162.0416 62 3
  162.0496 50 2
  162.0647 114 6
  163.0377 100 5
  165.0195 4568 245
  165.9782 76 4
  165.9868 50 2
  167.024 118 6
  167.0498 246 13
  167.9956 88 4
  168.0173 94 5
  168.0576 102 5
  169.0281 80 4
  169.0663 226 12
  169.9985 36 1
  171.0457 1038 55
  172.0494 222 11
  173.061 202 10
  174.0056 66 3
  174.0318 38 2
  175.0397 136 7
  175.0764 142 7
  176.0472 72 3
  177.0216 36 1
  178.0455 38 2
  179.0059 66 3
  179.036 148 7
  179.0501 122 6
  180.0572 50 2
  180.9767 40 2
  181.0164 182 9
  181.0278 56 3
  181.0769 62 3
  183.028 148 7
  183.0368 126 6
  184.0365 44 2
  184.0532 318 17
  185.0607 1346 72
  186.064 236 12
  186.9879 80 4
  187.0395 94 5
  187.0637 38 2
  188.0473 106 5
  189.0573 188 10
  191.0342 64 3
  191.0695 54 2
  192.0815 68 3
  193.0092 58 3
  194.0224 194 10
  195.0271 90 4
  195.0456 134 7
  195.0559 84 4
  197.0007 70 3
  197.0594 354 19
  199.0389 96 5
  201.0071 74 3
  201.0549 352 18
  202.0626 258 13
  203.0347 230 12
  203.0713 428 22
  204.0415 108 5
  207.0246 58 3
  209.0563 44 2
  211.026 98 5
  212.0461 254 13
  213.0545 6352 341
  214.0574 734 39
  215.0334 76 4
  216.0412 188 10
  217.0498 246 13
  217.076 64 3
  218.0176 68 3
  218.052 38 2
  219.0292 68 3
  221.0085 36 1
  223.0393 186 9
  224.0487 84 4
  227.0344 74 3
  229.0499 1404 75
  230.0547 204 10
  231.0299 56 3
  231.0649 1060 56
  232.0348 154 8
  239.0359 42 2
  241.0492 1364 73
  242.055 492 26
  243.0417 50 2
  243.0651 304 16
  244.037 84 4
  245.0422 126 6
  246.0497 118 6
  249.0294 74 3
  252.0538 58 3
  257.0452 246 13
  258.0523 3106 166
  259.0004 80 4
  259.0592 1406 75
  259.9999 42 2
  262.992 36 1
  265.0594 38 2
  269.0437 504 27
  269.069 36 1
  285.0386 198 10
  286.046 44 2
  287.0545 18592 999
//