MassBank Record: TY000212



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

ACCESSION: TY000212
RECORD_TITLE: Cosmosiin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.10.15, 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$MASS_SPECTROMETRY: MS_TYPE MS AC$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 11.847450 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 431.094100
PK$SPLASH: splash10-001i-0000910010-5550d93e3567b4ab03e9 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 268.032200 73197.000000 5 269.040000 306554.000000 23 431.094100 13350110.000000 999 431.293600 207581.000000 16 431.473300 298899.000000 22 431.752800 153749.000000 12 432.092300 3288544.000000 246 432.292100 96517.000000 7 432.731700 48798.000000 4 433.111600 682948.000000 51 494.096200 952660.000000 71 495.100600 219241.000000 16 545.096200 1759434.000000 132 546.106300 441133.000000 33 547.094800 85936.000000 6 647.156700 184033.000000 14 647.645700 110585.000000 8 863.197200 2004180.000000 150 863.705500 384527.000000 29 864.213900 918392.000000 69 864.694300 72117.000000 5 865.231200 268052.000000 20 899.166900 72117.000000 5 900.175700 48798.000000 4 1079.738100 73197.000000 5 1080.243300 48798.000000 4 1295.811000 84857.000000 6 //