ACCESSION: MSBNK-BGC_Munich-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
//