MassBank Record: PR020031



 Cosmosiin; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR020031
RECORD_TITLE: Cosmosiin; LC-ESI-QTOF; MS
DATE: 2016.01.19 (2007.08.31, 2011.05.06)
AUTHORS: Tohge TPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Apigenin-7-O-glucoside CH$NAME: Cosmosiin CH$NAME: 7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1- CH$NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one CH$NAME: Apigetrin CH$NAME: Cosmetin CH$NAME: Apigenin 7-O-glucoside CH$NAME: 7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone CH$NAME: benzopyran-4-one CH$NAME: apigenin-7-O-glucoside CH$COMPOUND_CLASS: N/A CH$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$LINK: CHEBI 16778 CH$LINK: KEGG C04608 CH$LINK: NIKKAJI J22.571A CH$LINK: PUBCHEM SID:7199 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 MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 V AC$MASS_SPECTROMETRY: DATAFORMAT Centroid AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 350 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 0.6 sec/scan (m/z = 200-1200) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0 min, 15/85 at 5 min, 21/79 at 20 min, 90/10 at 24 min, 95/5 at 26 min, 0/100, 30 min. AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.67 min AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%TFA)/ H2O(0.1%TFA)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 433/271 MS$FOCUSED_ION: ION_TYPE [M+H]+ MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10 MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-001i-0000900000-a6fab9bb0fcd7656f9fe PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 250.9961 1.630e1 10 271.0795 6.523e1 40 272.0566 1.630e1 10 433.1220 1.638e3 999 434.1415 3.691e2 225 435.0995 8.375e1 51 436.0383 3.684e1 22 865.2406 1.582e1 10 866.2333 1.837e1 11 //