ACCESSION: MSBNK-Univ_Toyama-TY000246
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
CH$LINK: INCHIKEY
IKGXIBQEEMLURG-NVPNHPEKSA-N
CH$LINK: COMPTOX
DTXSID3022326
AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$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 10.243333 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN
MS$FOCUSED_ION: BASE_PEAK 303.050200
PK$SPLASH: splash10-0ik9-0008109000-81e68db166d9778c2719
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
303.050200 1886490.000000 999
303.200700 25903.000000 14
303.401600 30748.000000 16
303.585700 20896.000000 11
304.054700 346167.000000 183
304.574400 14307.000000 8
305.044200 52560.000000 28
449.111400 18695.000000 10
465.095600 335127.000000 177
466.111700 59769.000000 32
611.154300 1799754.000000 953
611.891000 14307.000000 8
612.176300 549451.000000 291
613.175400 131276.000000 70
614.175300 18695.000000 10
633.134300 97549.000000 52
//
