ACCESSION: MSBNK-RIKEN_NPDepo-NGA03012
RECORD_TITLE: Quercetin 3-glycoside, disaccharide; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Formula(Parent): C27H30O16
COMMENT: Bottle Name:Quercetin-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside / Quercetin-3-rhamnoside-7-glucoside / Rutin
COMMENT: PRIME Parent Name:Quercetin-3-O-beta-glucosyl-7-O-alpha-rhamnoside / Quercetin-3-O-rhamnoside-7-O-glucoside / Quercetin-3-O-rutinoside
COMMENT: PRIME in-house No.:?R0022 T0142 T0001 V0059, Pyrans (?R0022: Quercetin-3-O-beta-glucosyl-7-O-alpha-rhamnoside, ?T0142: Quercetin-3-O-rhamnoside-7-O-glucoside, ?T0001: Quercetin-3-O-rutinoside, ?V0059: Quercetin-3-O-rutinoside)

CH$NAME: Quer-3-Glc-7-Rha
CH$NAME: SPECIES
CH$NAME: quercetin-3-glucoside-7-rhamnoside / Quer-3-Rha-7-Glc / Quer-3-Glc-6pp-Rha
CH$NAME: Rutin
CH$NAME: rutoside
CH$NAME: Rutinic acid
CH$NAME: Vitamin P
CH$NAME: Quercetin, 3-(6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside
CH$NAME: 3,3',4',5,7-Pentahydroxyflavone-3-rhamnoglucoside
CH$NAME: 3,3',4',5,7-pentahydroxyflavone-3-rutinoside
CH$NAME: Bioflavonoid
CH$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: Osyritin
CH$NAME: Osyritrin
CH$NAME: Oxyritin
CH$NAME: Paliuroside
CH$NAME: Phytomelin
CH$NAME: Rutabion
CH$NAME: Sophorin
CH$NAME: Tanrutin
CH$NAME: Violaquercitrin
CH$NAME: Quercetin 3-glycoside, disaccharide
CH$COMPOUND_CLASS: Flavonoids
CH$FORMULA: C₂₇H₃₀O₁₆
CH$EXACT_MASS: 610.5306
CH$SMILES: C[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(33)19(35)21(37)26(39-8)42-24-15(7-28)41-27(22(38)20(24)36)43-25-18(34)16-13(32)5-10(29)6-14(16)40-23(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-22,24,26-33,35-38H,7H2,1H3/t8-,15-,17+,19-,20-,21-,22-,24+,26+,27+/m1/s1
CH$LINK: CAS 18016-58-5 17306-45-5 153-18-4
CH$LINK: INCHIKEY SKOCCRDVSSOREC-IFHHWCCPSA-N
CH$LINK: PUBCHEM CID:16396012

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0009000000-72f5e1a78b37cc27f746
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  84.6 2.17 2
  84.7 3.32 3
  84.8 4.61 4
  84.9 5.67 5
  85.0 6.17 6
  85.1 6.05 6
  85.2 5.3 5
  85.3 3.99 3
  85.4 2.36 2
  302.2 1.38 1
  302.3 3.87 3
  302.4 8.68 8
  302.5 15.96 15
  302.6 26.0 25
  302.7 39.86 39
  302.8 58.04 57
  302.9 78.02 77
  303.0 94.04 93
  303.1 100.0 99
  303.2 92.28 92
  303.3 71.3 71
  303.4 42.65 42
  303.5 16.2 16
  303.6 0.55 0
//