MassBank Record: RP004703



 Kaempferol; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //