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MassBank Record: MSBNK-RIKEN_ReSpect-PT108420

Datc-3-Glc-6pp-Rha, 5,7-dihydroxy-2-(2-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one, Datiscin, datiscetin-3-O-rutinoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PT108420
RECORD_TITLE: Datc-3-Glc-6pp-Rha, 5,7-dihydroxy-2-(2-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one, Datiscin, datiscetin-3-O-rutinoside; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Datc-3-Glc-6pp-Rha
CH$NAME: 5,7-dihydroxy-2-(2-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CH$NAME: Datiscin
CH$NAME: datiscetin-3-O-rutinoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Datiscetin glycoside
CH$FORMULA: C27H30O15
CH$EXACT_MASS: 594.522
CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=CC=C5O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-10(28)7-14(16)40-24(25)11-4-2-3-5-12(11)29/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3
CH$LINK: CAS 16310-92-2
CH$LINK: INCHIKEY BJJCTXDEJUWVIC-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 595.16626

PK$SPLASH: splash10-000i-1190000000-d7da26e44131a1a92d86
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  71.0505 156.6 47
  85.0295 293.4 89
  111.0089 47.11 14
  121.0294 56.19 17
  129.0564 109.7 33
  133.0293 46.24 14
  147.0609 33.16 10
  153.0195 81.11 25
  165.0192 112.1 34
  213.0553 83.65 25
  231.0682 41.18 12
  241.0501 102.5 31
  269.0456 49.47 15
  287.0553 3298.0 999
  288.0595 41.25 12
  449.107 183.3 56
  595.1663 58.06 18
//

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