ACCESSION: MSBNK-RIKEN-PR040098
RECORD_TITLE: Isorhamnetin-3-O-glucoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2008.01.09, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Isorhamnetin-3-O-glucoside
CH$NAME: Isor_3_Glc
CH$NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₂H₂₂O₁₂
CH$EXACT_MASS: 478.11113
CH$SMILES: COc(c(O)4)cc(cc4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(CO)3)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1
CH$LINK: CAS 5041-82-7
CH$LINK: PUBCHEM CID:5318645
CH$LINK: INCHIKEY CQLRUIIRRZYHHS-LFXZADKFSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 479.1
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-014i-0019000000-17271e854dcc7ae96c85
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  85.0216 724.9 43
  97.0236 256.6 15
  153.0180 1038 62
  228.0423 276.5 16
  229.0504 542.2 32
  245.0454 313 18
  246.0532 255 15
  257.0457 382.1 23
  273.0403 260.2 15
  274.0474 565.6 34
  285.0399 691 41
  302.0427 1832 111
  317.0655 16480 999
  317.1551 889.1 53
  318.0700 721.4 43
  479.1189 658.8 39
//