MassBank Record: NGA03009



 Quercetin 3-glycoside, disaccharide; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA03009
RECORD_TITLE: Quercetin 3-glycoside, disaccharide; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: 610.5305500000001 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
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-0009302000-77ada3d96f01e4f85ac7 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 302.1 0.17 0 302.2 1.12 1 302.3 4.06 4 302.4 9.52 9 302.5 17.76 17 302.6 28.93 28 302.7 43.39 43 302.8 61.19 61 302.9 80.27 80 303.0 95.45 95 303.1 100.0 99 303.2 89.37 89 303.3 64.85 64 303.4 34.69 34 303.5 10.12 10 303.6 0.08 0 464.4 2.38 2 464.5 4.12 4 464.6 7.36 7 464.7 12.69 12 464.8 20.28 20 464.9 28.72 28 465.0 35.36 35 465.1 38.2 38 465.2 36.7 36 465.3 30.69 30 465.4 20.63 20 465.5 9.44 9 465.6 1.7 1 610.4 1.26 1 610.5 3.18 3 610.6 6.97 6 610.7 12.42 12 610.8 17.93 17 610.9 21.56 21 611.0 22.97 22 611.1 23.58 23 611.2 23.89 23 611.3 21.92 21 611.4 15.9 15 611.5 7.64 7 611.6 1.2 1 //