MassBank Record: TY000151



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

ACCESSION: TY000151
RECORD_TITLE: Myricitrin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Myricitrin CH$NAME: 3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one CH$NAME: 3,3',4',5,5',7-Hexahydroxyflavone 3-rhamnoside CH$NAME: Myricetin 3-O-rhamnoside CH$NAME: Myricetin 3-O-alpha-L-rhamnopyranoside CH$NAME: Myricetin 3-O-alpha-L-rhamnoside CH$NAME: Myricetin 3-O-alpha-L-rhamnpyronoside CH$NAME: Myricetin 3-O-alpha-rhamnopyranoside CH$NAME: Myricetin 3-rhamnoside CH$NAME: Myricetin-3-O-alpha-rhamnoside CH$NAME: Myricitrine CH$NAME: Myricitroside CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C21H20O12 CH$EXACT_MASS: 464.09548 CH$SMILES: Oc(c4)cc(O1)c(c(O)4)C(=O)C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)=C1c(c2)cc(O)c(O)c(O)2 CH$IUPAC: InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 CH$LINK: CAS 17912-87-7
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 10.572450 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 463.091700
PK$SPLASH: splash10-03di-0000900001-f32d4630aedaf6242f45 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 316.024900 378752.000000 10 317.033600 346061.000000 9 426.755400 138156.000000 4 461.067400 276312.000000 7 463.091700 37194375.000000 999 463.277900 690782.000000 19 463.464000 843610.000000 23 463.733000 493097.000000 13 464.084900 8667260.000000 233 464.478300 228951.000000 6 465.099800 1754167.000000 47 466.095100 346061.000000 9 489.535600 138156.000000 4 499.064200 519935.000000 14 526.082900 588983.000000 16 577.073500 2483053.000000 67 578.089700 495482.000000 13 694.336700 138156.000000 4 927.189000 5772574.000000 155 928.184200 2795842.000000 75 929.179800 842909.000000 23 930.205300 288277.000000 8 953.621700 174574.000000 5 //