ACCESSION: MSBNK-RIKEN-PR040166
RECORD_TITLE: Puerarin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2008.02.14, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: daidzein-8-C-glucoside
CH$NAME: Puerarin
CH$NAME: Ddze_8_C_Glc
CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₁H₂₀O₉
CH$EXACT_MASS: 416.11073
CH$SMILES: OC[C@H]([C@@H](O)4)O[C@H]([C@H](O)[C@@H](O)4)c(c(O)3)c(O2)c(cc3)C(=O)C(=C2)c(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
CH$LINK: CAS 3681-99-0
CH$LINK: KEGG C10524
CH$LINK: KNAPSACK C00002567
CH$LINK: PUBCHEM CID:5281807
CH$LINK: INCHIKEY HKEAFJYKMMKDOR-VPRICQMDSA-N
CH$LINK: COMPTOX DTXSID30958020

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 417.1
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-014j-0094400000-200fe93c295eb613d556
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  91.0488 389.4 21
  107.0460 469.7 25
  121.0261 538 29
  165.0709 1206 66
  183.0811 588.7 32
  195.0816 568 31
  211.0766 616.5 34
  223.0772 689.6 38
  239.0715 5671 313
  239.1495 371.2 20
  240.0790 2285 126
  267.0663 9744 538
  267.1487 580.3 32
  268.0738 5402 298
  269.0811 562 31
  279.0666 1525 84
  281.0824 2033 112
  293.0833 488.3 27
  295.0614 530.2 29
  297.0768 13100 724
  297.1636 765.9 42
  298.0804 601.2 33
  307.0981 2883 159
  309.0772 560.2 30
  321.0769 3474 192
  327.0890 701.1 38
  335.0933 1413 78
  351.0878 3154 174
  363.0879 2340 129
  381.0983 3816 211
  399.1096 4195 232
  417.1186 18060 999
  417.2224 1036 57
  418.1232 1106 61
//