ACCESSION: PR100235
RECORD_TITLE: Cosmosiin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2011.05.06 (Created 2009.09.10)
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$NAME: apigenin-7-O-glucoside
CH$NAME: Apig-7-Glc
CH$NAME: Apigetrin
CH$NAME: Cossmetin
CH$NAME: Cosmosiine
CH$NAME: Cosmosioside
CH$NAME: Apigenin 7-O-beta-D-glucopyranoside
CH$NAME: 7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone
CH$NAME: 7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxy-beta-D-phenyl)-4H-1-benzopyran-4-one
CH$NAME: Cosmosiin
CH$COMPOUND_CLASS: Glucosides
CH$FORMULA: C21H20O10
CH$EXACT_MASS: 432.10565
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)cc(O2)c(c(O)4)C(=O)C=C(c(c3)ccc(O)c3)2
CH$IUPAC: InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
CH$LINK: CAS 578-74-5
CH$LINK: CHEMSPIDER 4444290
CH$LINK: KEGG C04608
CH$LINK: KNAPSACK C00001017
CH$LINK: PUBCHEM CID:5280704
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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 433.11344
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  153.0203 806.4 104
  271.0613 7751 999
  433.1134 651 84
