MassBank Record: RP017303



 Kaempferol-3-glucoside; 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: RP017303
RECORD_TITLE: Kaempferol-3-glucoside; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 173

CH$NAME: Kaempferol-3-glucoside CH$NAME: Astragalin CH$NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C21H20O11 CH$EXACT_MASS: 448.1006 CH$SMILES: OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O CH$IUPAC: InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 CH$LINK: CAS 480-10-4 CH$LINK: CHEBI 30200 CH$LINK: KEGG C12249 CH$LINK: PUBCHEM CID:5282102 CH$LINK: INCHIKEY JPUKWEQWGBDDQB-QSOFNFLRSA-N CH$LINK: CHEMSPIDER 4445311
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$CHROMATOGRAPHY: RETENTION_TIME 3.168 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 449.1079 MS$FOCUSED_ION: PRECURSOR_M/Z 449.1078 MS$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$SPLASH: splash10-000i-0090000000-38c73bbde8fb5b7b8395 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 55.0173 116 1 73.0277 464 4 81.0329 1782 17 82.0366 168 1 83.0131 118 1 85.028 8220 80 87.0439 342 3 91.0389 262 2 91.1112 102 1 95.1185 114 1 97.0283 1352 13 109.0274 434 4 127.0399 218 2 129.9981 106 1 137.026 166 1 153.0173 400 3 165.018 334 3 166.0206 130 1 176.9778 124 1 185.0301 114 1 193.031 104 1 197.0833 138 1 203.0362 142 1 204.111 128 1 213.0559 178 1 237.9919 122 1 241.0495 186 1 245.0562 102 1 248.0994 104 1 258.0531 240 2 259.0604 172 1 261.0715 128 1 273.9894 106 1 274.0554 128 1 286.0617 146 1 287.0551 101740 999 288.0586 17260 169 289.0318 104 1 289.0606 1762 17 //