ACCESSION: MSBNK-RIKEN-PR040187
RECORD_TITLE: Hirsutrin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H-C6H10O5]+
DATE: 2016.01.19 (Created 2008.03.03, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Quercetin-3-O-glucoside
CH$NAME: Hirsutrin
CH$NAME: Isoquercetin
CH$NAME: Quer_3_Glc
CH$NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₁H₂₀O₁₂
CH$EXACT_MASS: 464.09548
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
CH$LINK: CAS 482-35-9 21637-25-2
CH$LINK: KEGG C05623
CH$LINK: PUBCHEM CID:5280804
CH$LINK: INCHIKEY OVSQVDMCBVZWGM-QSOFNFLRSA-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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 303.1
MS$FOCUSED_ION: ION_TYPE [M+H-C6H10O5]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0udi-0319000000-f38b0d3943ce8e96f03c
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  68.9877 53.93 19
  109.0247 52.38 18
  111.0044 42.35 15
  121.0275 54.13 19
  127.0524 77.48 27
  137.0221 175.6 62
  153.0180 317.4 113
  155.0491 90.61 32
  165.0180 112.4 40
  173.0624 54.43 19
  183.0445 55.32 19
  201.0554 93.23 33
  229.0502 262.3 93
  257.0452 116.9 41
  285.0406 61.65 21
  303.0505 2805 999
  303.1378 164.1 58
  304.0558 105.7 37
//