ACCESSION: MSBNK-Univ_Toyama-TY000248
RECORD_TITLE: Rutin; LC-ESI-ITTOF; MS2; [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
CH$LINK: INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-N
CH$LINK: COMPTOX DTXSID3022326

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 10.518633 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 303.050200
MS$FOCUSED_ION: PRECURSOR_M/Z 611.165400

PK$SPLASH: splash10-0udi-0009000000-1b117e308c1ab00aa4a7
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  211.042200 32472.000000 7
  215.039700 21707.000000 5
  219.060500 14808.000000 3
  229.042600 114841.000000 24
  257.031400 116023.000000 24
  285.040900 43689.000000 9
  303.050200 4803799.000000 999
  303.200700 76726.000000 16
  303.401600 114875.000000 24
  303.569000 65948.000000 14
  303.786700 22101.000000 5
  304.054700 678771.000000 141
  304.373200 19523.000000 4
  315.044300 87000.000000 18
  327.045300 34905.000000 7
  345.065600 50200.000000 10
  346.048100 22490.000000 5
  369.068600 67335.000000 14
  393.058900 22848.000000 5
  447.097400 16051.000000 3
  449.111400 43951.000000 9
  465.116300 244989.000000 51
  466.111700 60418.000000 13
//