MassBank Record: PB001344



 Rutin; LC-ESI-QTOF; MS2; CE:70 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB001344
RECORD_TITLE: Rutin; LC-ESI-QTOF; MS2; CE:70 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.05.22, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 541
COMMENT: CONFIDENCE: confident structure

CH$NAME: Rutin CH$NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one CH$COMPOUND_CLASS: Natural Product; Flavonol CH$FORMULA: C27H30O16 CH$EXACT_MASS: 610.15338 CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)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: INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-N CH$LINK: KEGG C05625 CH$LINK: PUBCHEM CID:5280805
AC$INSTRUMENT: API QSTAR Pulsar i AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0019000000-92c9eb453c2b2bb6047f PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 111.006 63.179 5 121.028 76.932 6 137.023 229.186 21 153.017 301.476 29 165.018 284.960 27 201.054 125.450 11 229.048 610.261 60 247.060 195.208 18 257.042 697.441 68 274.047 191.282 18 285.037 395.560 38 303.050 10000.000 999 //