ACCESSION: MSBNK-RIKEN-PR100944
RECORD_TITLE: Kaempferitrin; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Kaempferitrin
CH$NAME: 3-Rha-7-Rha Kaempferol
CH$NAME: Kaempferol-3-O-rhamnoside-7-O-rhamnoside
CH$NAME: 3,4',5,7-Tetrahydroxyflavone 3,7-dirhamnoside
CH$NAME: 3,7-Bis[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: Lespedin
CH$NAME: Lespenephryl
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₇H₃₀O₁₄
CH$EXACT_MASS: 578.16356
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
CH$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/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
CH$LINK: CAS 482-38-2
CH$LINK: CHEMSPIDER 4588900
CH$LINK: COMPTOX DTXSID90197458
CH$LINK: INCHIKEY PUPKKEQDLNREIM-QNSQPKOQSA-N
CH$LINK: KNAPSACK C00005189
CH$LINK: PUBCHEM CID:5486199

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.09.26
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$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$FOCUSED_ION: PRECURSOR_M/Z 577.15573
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

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 20
  257.0439 93.52 9
  283.0232 4784 466
  284.0300 932.3 91
  284.8431 56.98 6
  284.9091 62.94 6
  284.9637 80.06 8
  285.0386 10250 999
  285.2231 84.85 8
  285.3082 100.1 10
  285.4603 158.3 15
  285.6591 52.63 5
  285.6940 52.06 5
  285.7600 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 124
  286.1245 67.62 7
  286.1729 62.29 6
  286.2452 86.04 8
  286.2940 67.69 7
  286.3227 68.58 7
  286.4052 74.28 7
  286.4690 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
  430.0890 3208 313
  431.0966 2308 225
  432.1007 295 29
  577.1557 61.04 6
//