ACCESSION: MSBNK-Univ_Toyama-TY000170
RECORD_TITLE: Reynoutrin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Reynoutrin
CH$NAME: 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(beta-D-xylopyranosyloxy)-4H-1-benzopyran-4-one
CH$NAME: 3,3',4',5,7-Pentahydroxyflavone 3beta-D-xylopyranoside
CH$NAME: Quercetin 3-O-beta-xyloside
CH$NAME: Quercetin 3-beta-D-xylopyranoside
CH$NAME: Quercetin-3-O-beta-D-xylopyranoside
CH$NAME: Reinutrin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₂₀H₁₈O₁₁
CH$EXACT_MASS: 434.08491
CH$SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C3)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17+,20-/m0/s1
CH$LINK: CAS 549-32-6
CH$LINK: INCHIKEY PZZRDJXEMZMZFD-QFZSKUSHSA-N

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.435000 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 303.052300

PK$SPLASH: splash10-0udi-0009200000-2fa3009b9542db5cc6f6
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  209.886300 20832.000000 4
  229.044100 40716.000000 8
  257.048500 45900.000000 9
  285.042900 41155.000000 8
  303.052300 5068528.000000 999
  303.202800 75985.000000 15
  303.353500 79789.000000 16
  303.587800 63268.000000 12
  304.056800 820252.000000 162
  305.046300 126167.000000 25
  435.091400 1396609.000000 275
  435.452300 29496.000000 6
  435.693000 19910.000000 4
  436.094200 279497.000000 55
  437.098200 55931.000000 11
  457.071000 52651.000000 10
//