MassBank Record: TY000247



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

ACCESSION: TY000247
RECORD_TITLE: Rutin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.10.26, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Rutin CH$NAME: 3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one CH$NAME: 3,3',4',5,5',7-Hexahydroxy-flavone (6-O-alpha-L-rhamnosyl-beta-D-glucoside) CH$NAME: Ilixanthin CH$NAME: 3,3',4',5,7-Pentahydroxyflavone 3-O-rutinoside CH$NAME: 3,3',4',5,7-Pentahydroxyflavone 3-rutinoside CH$NAME: 3-O-Rutinosyl-quercetin CH$NAME: 3-Rutinosylquercetin CH$NAME: 5,7,3',4'-Tetrahydroxyflavonol-3-O-rutinoside CH$NAME: Birutan CH$NAME: Eldrin CH$NAME: Globulariacitrin CH$NAME: Globularicitrin CH$NAME: Ilixathin CH$NAME: Melin CH$NAME: Myrticalorin CH$NAME: Myrticolorin CH$NAME: Myticolorin CH$NAME: Novarrutina CH$NAME: Osyritin CH$NAME: Osyritrin CH$NAME: Oxyritin CH$NAME: Paliuroside CH$NAME: Phytomelin CH$NAME: Quercetin 3-O-rutinoside CH$NAME: Quercetin 3-O-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopyranoside CH$NAME: Quercetin 3-O-alpha-rhamnopyranosyl(1''-6')-beta-D-glucopyranoside CH$NAME: Quercetin 3-O-alpha-rhamnopyranosyl(1-6)-beta-glucopyranoside CH$NAME: Quercetin 3-O-beta-D-rutinoside CH$NAME: Quercetin 3-O-beta-rutinoside CH$NAME: Quercetin 3-rhamnoglucoside CH$NAME: Quercetin 3-rutinoside CH$NAME: Quercetin 3-beta-rutinoside CH$NAME: Rutabion CH$NAME: Rutine CH$NAME: Rutinic acid CH$NAME: Rutosid CH$NAME: Rutoside CH$NAME: Rutozid CH$NAME: Sophorin CH$NAME: Tanrutin CH$NAME: Violaquercetrin CH$NAME: Violaquercitrin CH$NAME: Yunxianggan CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C27H30O16 CH$EXACT_MASS: 610.15338 CH$SMILES: c(c5)(O)cc(c(c52)C(C(O[C@H](O3)[C@@H]([C@H]([C@@H]([C@H]3CO[C@@H]([C@@H]4O)O[C@H]([C@@H]([C@H]4O)O)C)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 CH$LINK: CAS 153-18-4
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 10.180783 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 609.132600
PK$SPLASH: splash10-0a4i-0000009000-f07697affe03ff93dad3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 271.025800 26344.000000 6 300.033600 22900.000000 5 301.033100 78589.000000 19 609.132600 4213206.000000 999 609.369800 70956.000000 17 609.583300 79057.000000 19 609.915500 61869.000000 15 610.152800 1378351.000000 327 610.888900 24327.000000 6 611.150200 377195.000000 89 612.148400 68093.000000 16 723.144400 357758.000000 85 724.152600 126747.000000 30 725.135700 37216.000000 9 1219.300000 66765.000000 16 1220.306900 49912.000000 12 //