ACCESSION: MSBNK-Univ_Toyama-TY000171
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 NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 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 11.280783 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 433.079500

PK$SPLASH: splash10-001i-0001900010-36db23f5731cf25aca0d
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  203.585200 3465.000000 3
  255.032000 3465.000000 3
  271.020500 8337.000000 8
  291.402400 3465.000000 3
  300.028300 39226.000000 38
  301.027900 245614.000000 235
  301.361400 6637.000000 6
  302.045800 19514.000000 19
  317.024200 8337.000000 8
  362.467100 3465.000000 3
  431.062100 16432.000000 16
  432.759600 3465.000000 3
  433.079500 1043097.000000 999
  433.259500 17958.000000 17
  433.439500 23039.000000 22
  433.719700 8337.000000 8
  434.080000 279182.000000 267
  434.440400 4581.000000 4
  435.081600 55206.000000 53
  436.064300 6637.000000 6
  496.071000 22848.000000 22
  532.990300 6637.000000 6
  546.002800 3465.000000 3
  547.058700 16258.000000 16
  599.104700 11508.000000 11
  729.578200 3465.000000 3
  740.834600 3465.000000 3
  749.017700 3465.000000 3
  751.123200 11508.000000 11
  834.403300 3465.000000 3
  867.168500 119890.000000 115
  868.159200 56101.000000 54
  869.178800 14876.000000 14
  870.170700 3465.000000 3
  889.496200 3465.000000 3
  920.077300 8337.000000 8
  1301.166900 3465.000000 3
  1517.383400 3465.000000 3
  1557.055800 3465.000000 3
  1562.065100 3465.000000 3
  1685.608000 3465.000000 3
  1714.969100 3465.000000 3
  1717.954900 3465.000000 3
  1873.430500 3465.000000 3
  1928.608600 3465.000000 3
//