ACCESSION: MSBNK-RIKEN_ReSpect-PT204623
RECORD_TITLE: Kaem-3-Rha-7-Rha, 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one, Kaempferol-3,7-O-bis-alpha-L-rhamnoside, Kaempferitrin; LC-ESI-QTOF; MS2
DATE: 2008.09.26
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Kaem-3-Rha-7-Rha
CH$NAME: 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
CH$NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
CH$NAME: Kaempferitrin
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Kaempferol glycoside
CH$FORMULA: C₂₇H₃₀O₁₄
CH$EXACT_MASS: 578.523
CH$SMILES: CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3
CH$LINK: CAS 482-38-2
CH$LINK: INCHIKEY PUPKKEQDLNREIM-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 577.15573

PK$SPLASH: splash10-0019-0090200000-806be2906f95ef8a2bb5
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  213.0537 69.7 7
  255.0288 205.0 20
  257.0439 93.52 9
  283.0232 4784.0 466
  284.03 932.3 91
  284.8431 56.98 6
  284.9091 62.94 6
  284.9637 80.06 8
  285.0386 10250.0 999
  285.2231 84.85 8
  285.3082 100.1 10
  285.4603 158.3 15
  285.6591 52.63 5
  285.694 52.06 5
  285.76 65.82 6
  285.8205 62.42 6
  285.9038 73.6 7
  285.9257 73.73 7
  285.9796 78.77 8
  286.0443 1277.0 124
  286.1245 67.62 7
  286.1729 62.29 6
  286.2452 86.04 8
  286.294 67.69 7
  286.3227 68.58 7
  286.4052 74.28 7
  286.469 70.16 7
  286.5122 58.38 6
  286.5308 55.17 5
  286.5557 59.5 6
  286.5916 66.58 6
  286.6242 61.4 6
  286.7004 59.96 6
  286.7561 56.5 6
  286.8047 52.15 5
  286.8507 54.25 5
  286.9083 58.43 6
  286.9506 56.53 6
  430.089 3208.0 313
  431.0966 2308.0 225
  432.1007 295.0 29
  577.1557 61.04 6
//