MassBank Record: TY000160



 Prunin; LC-ESI-ITTOF; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000160
RECORD_TITLE: Prunin; 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$NAME: Prunin CH$NAME: (2S)-7-(beta-D-Glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one CH$NAME: (S)-7-(beta-D-Glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one CH$NAME: (-)-Naringenin 7-beta-D-glucoside CH$NAME: 4',5,7-Trihydroxyflavanone 7-O-beta-D-glucopyranoside CH$NAME: Naringenin 7-O-glucoside CH$NAME: Naringenin 7-O-beta-D-glucopyranoside CH$NAME: Naringenin 7-O-beta-D-glucoside CH$NAME: Naringenin 7-glucoside CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C21H22O10 CH$EXACT_MASS: 434.12130 CH$SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)cc(O2)c(c(O)4)C(=O)CC(c(c3)ccc(O)c3)2 CH$IUPAC: InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 CH$LINK: CAS 529-55-5
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.293333 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 273.067800
PK$SPLASH: splash10-00di-0090400000-471a2ce3e5d9c66814e2 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 252.141800 8369.000000 9 265.388900 3492.000000 4 273.067800 977764.000000 999 273.226600 16497.000000 17 273.369600 17416.000000 18 273.576200 13732.000000 14 273.798700 6689.000000 7 274.085000 169893.000000 174 275.072300 25130.000000 26 298.187000 3492.000000 4 306.121500 3492.000000 4 321.423700 3492.000000 4 326.404800 3492.000000 4 342.929100 9885.000000 10 360.590900 3492.000000 4 378.322300 3492.000000 4 402.664700 3492.000000 4 417.120000 11565.000000 12 419.301400 3492.000000 4 433.109200 3492.000000 4 435.131500 407579.000000 416 435.492400 7813.000000 8 435.793300 5505.000000 6 436.134400 96724.000000 99 437.138400 14784.000000 15 449.093500 9907.000000 10 471.190200 19715.000000 20 472.171100 3492.000000 4 474.701200 3492.000000 4 534.426100 3492.000000 4 597.173100 3492.000000 4 642.407900 13246.000000 14 667.592200 3492.000000 4 684.206500 9885.000000 10 692.046600 3492.000000 4 696.985100 3492.000000 4 749.071100 3492.000000 4 802.598300 3492.000000 4 1003.638100 3492.000000 4 1079.678000 3492.000000 4 1132.862100 3492.000000 4 1164.126800 3492.000000 4 1165.438800 3492.000000 4 1330.755200 3492.000000 4 1339.182100 3492.000000 4 1390.302200 3492.000000 4 1510.916100 3492.000000 4 1593.064900 3492.000000 4 1821.136200 3492.000000 4 1865.615500 3492.000000 4 //