ACCESSION: MSBNK-RIKEN_ReSpect-PT104200
RECORD_TITLE: isorhamnetin-3-O-rutinoside, Narcissoside, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-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, Narcissin, Isorhamnetin-3-rhamnoglucoside , Isor-3-Glc-6pp-Rha; LC-ESI-QTOF; MS2
DATE: 2008.07.25
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$NAME: isorhamnetin-3-O-rutinoside
CH$NAME: Narcissoside
CH$NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CH$NAME: Narcissin
CH$NAME: Isorhamnetin-3-rhamnoglucoside
CH$NAME: Isor-3-Glc-6pp-Rha
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Isorhamnetin glycoside
CH$FORMULA: C₂₈H₃₂O₁₆
CH$EXACT_MASS: 624.548
CH$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)OC)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3
CH$LINK: CAS 604-80-8
CH$LINK: INCHIKEY UIDGLYUNOUKLBM-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 625.17683

PK$SPLASH: splash10-014i-1009000000-0f5aa70db457047e0231
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  71.0505 178.9 41
  85.0294 379.3 86
  129.056 133.4 30
  285.0403 111.0 25
  302.0421 334.5 76
  317.0651 4387.0 999
  479.1178 386.1 88
  625.1768 186.2 42
//