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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)

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
CH$LINK: COMPTOX DTXSID3022326

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
//

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