MassBank Record: TY000187



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

ACCESSION: TY000187
RECORD_TITLE: Cosmosiin; LC-ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Cosmosiin CH$NAME: 7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one CH$NAME: Apigenin 7-beta-D-glucopyranoside CH$NAME: 4',5,7-Trihydroxyflavone 7-glucoside CH$NAME: 7-O-beta-D-Glucosylapigenin CH$NAME: Apigenin 7-O-glucoside CH$NAME: Apigenin 7-O-beta-D-glucopyranoside CH$NAME: Apigenin 7-O-beta-D-glucoside CH$NAME: Apigenin 7-O-beta-glucoside CH$NAME: Apigenin 7-glucoside CH$NAME: Apigenin 7-monoglucoside CH$NAME: Apigenin 7-beta-D-glucoside CH$NAME: Apigenin 7-beta-glucoside CH$NAME: Apigenin-7-O-beta-glucopyranoside CH$NAME: Apigetrin CH$NAME: Cosmetin CH$NAME: Cosmociin CH$NAME: Cosmoside CH$NAME: Cosmosiine CH$NAME: Cosmosioside CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$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
AC$INSTRUMENT: LCMS-IT-TOF AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000) AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.855400 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 269.040000 MS$FOCUSED_ION: PRECURSOR_M/Z 431.100400
PK$SPLASH: splash10-014i-0090000000-14e2d731f851014562c3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 149.020200 12327.000000 5 159.049000 8086.000000 3 183.051700 16079.000000 7 201.051600 11694.000000 5 224.047400 14934.000000 6 225.055400 44702.000000 18 268.032200 1123847.000000 457 268.189600 19716.000000 8 268.331200 26276.000000 11 268.535900 14501.000000 6 269.040000 2454364.000000 999 269.197700 42622.000000 17 269.339600 63427.000000 26 269.544700 29877.000000 12 270.049800 403483.000000 164 270.349900 9994.000000 4 271.045500 66804.000000 27 283.057000 38903.000000 16 311.056300 39873.000000 16 //