MassBank Record: TY000133



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

ACCESSION: TY000133
RECORD_TITLE: Flavocommelin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.07.16, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Flavocommelin CH$NAME: 6-beta-D-Glucopyranosyl-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one CH$NAME: 4'-beta-D-Glucopyranoside flavocommelitin CH$NAME: Swertisin 4'-beta-D-glucopyranoside CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C28H32O15 CH$EXACT_MASS: 608.17412 CH$SMILES: Oc(c14)c(C(C(O)5)OC(CO)C(O)C5O)c(OC)cc(OC(=CC4=O)c(c2)ccc(OC(O3)C(O)C(O)C(O)C3CO)c2)1 CH$IUPAC: InChI=1S/C28H32O15/c1-39-14-7-15-18(22(34)19(14)27-25(37)23(35)20(32)16(8-29)42-27)12(31)6-13(41-15)10-2-4-11(5-3-10)40-28-26(38)24(36)21(33)17(9-30)43-28/h2-7,16-17,20-21,23-30,32-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26-,27+,28-/m1/s1 CH$LINK: CAS 16049-42-6
AC$INSTRUMENT: LCMS-IT-TOF AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 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 4.860000 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 609.191600
PK$SPLASH: splash10-0a4i-0000019000-8af013902b9d3cb34c62 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 297.071300 94764.000000 15 327.076100 63068.000000 10 328.067400 31534.000000 5 411.106500 70603.000000 11 429.127900 46603.000000 7 459.137100 42417.000000 7 489.139700 167925.000000 27 490.139100 24697.000000 4 513.124100 55533.000000 9 543.155800 173520.000000 28 555.158500 57487.000000 9 573.166800 190844.000000 30 591.158800 579691.000000 92 592.187300 102446.000000 16 609.191600 6271122.000000 999 609.405000 63927.000000 10 609.689700 116129.000000 18 609.927000 73952.000000 12 610.188100 1983549.000000 316 610.900500 37673.000000 6 611.185500 458892.000000 73 612.207500 86532.000000 14 631.159600 877593.000000 140 632.173900 231465.000000 37 633.164900 87229.000000 14 1239.319800 225528.000000 36 1240.334900 167050.000000 27 1241.350400 39766.000000 6 //