MassBank Record: PR100649



 Cosmosiin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100649
RECORD_TITLE: Cosmosiin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2010.06.21, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., 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 CH$LINK: INCHIKEY KMOUJOKENFFTPU-QNDFHXLGSA-N
AC$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 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 431.09784 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0159-0090400000-a8192959ec6af82cfeaf PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 107.0154 305.4 56 151.0050 390.6 71 211.0423 371.1 68 239.0378 410.6 75 240.0460 415.3 76 268.0391 5468 999 269.0494 1900 347 431.0978 4504 823 //