MassBank Record: TY000126



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

ACCESSION: TY000126
RECORD_TITLE: Chrysoeriol; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.07.15, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Chrysoeriol CH$NAME: 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one CH$NAME: 4',5,7-Trihydroxy-3'-methoxy-flavone CH$NAME: 3'-Methoxy-4',5,7-trihydroxyflavone CH$NAME: 3'-Methoxyapigenin CH$NAME: 3'-O-Methylluteolin CH$NAME: 5,7,4'-Trihydroxy-3'-methoxyflavone CH$NAME: Chrysoriol CH$NAME: Luteolin 3'-methyl ether CH$COMPOUND_CLASS: Natural Product; flavonoid CH$FORMULA: C16H12O6 CH$EXACT_MASS: 300.06339 CH$SMILES: COc(c(O)3)cc(cc3)C(=C1)Oc(c2)c(c(O)cc(O)2)C(=O)1 CH$IUPAC: InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 CH$LINK: CAS 491-71-4
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.701667 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 301.077800
PK$SPLASH: splash10-0udi-0029000000-dac437e350662208fee8 PK$NUM_PEAK: 151 PK$PEAK: m/z int. rel.int. 203.120100 3301.000000 7 208.441000 3301.000000 7 229.028900 6324.000000 14 229.596400 3301.000000 7 240.632000 3301.000000 7 252.140200 6324.000000 14 253.148300 3301.000000 7 257.046700 3301.000000 7 258.049100 4969.000000 11 259.053500 3301.000000 7 260.835200 3301.000000 7 267.881600 3301.000000 7 269.046800 3301.000000 7 271.052300 24364.000000 53 272.049900 6324.000000 14 274.209800 3301.000000 7 275.691700 3301.000000 7 276.074800 3301.000000 7 277.097600 3301.000000 7 279.148900 3301.000000 7 279.920100 3301.000000 7 282.223900 3301.000000 7 286.046700 43935.000000 95 286.436900 3301.000000 7 287.039000 6324.000000 14 290.189700 3301.000000 7 293.045100 3301.000000 7 295.881400 3301.000000 7 297.951200 3301.000000 7 301.077800 460969.000000 999 301.378000 9350.000000 20 301.594900 4969.000000 11 302.079100 95428.000000 207 303.065300 7991.000000 17 317.092400 6324.000000 14 323.040700 12539.000000 27 324.164400 3301.000000 7 339.037600 7991.000000 17 340.029200 3301.000000 7 345.098200 3301.000000 7 349.072600 3301.000000 7 365.032600 6324.000000 14 365.289700 3301.000000 7 365.988000 3301.000000 7 371.190600 3301.000000 7 371.598000 3301.000000 7 378.296700 6324.000000 14 381.086800 6324.000000 14 381.593400 3301.000000 7 383.849400 3301.000000 7 387.416000 3301.000000 7 389.556300 6044.000000 13 390.030600 3301.000000 7 398.291400 3301.000000 7 426.962400 3301.000000 7 428.353400 3301.000000 7 429.288700 3301.000000 7 439.342000 3301.000000 7 456.095900 3301.000000 7 464.362700 3301.000000 7 469.325000 3301.000000 7 472.432100 3301.000000 7 475.256100 6324.000000 14 485.280300 3301.000000 7 504.433200 3301.000000 7 523.099300 6324.000000 14 546.184300 3301.000000 7 551.023500 3301.000000 7 555.680200 3301.000000 7 584.194300 3301.000000 7 586.333100 3301.000000 7 598.401500 3301.000000 7 599.342200 3301.000000 7 623.099000 6324.000000 14 629.062100 3301.000000 7 635.247400 3301.000000 7 639.080000 6324.000000 14 644.728500 3301.000000 7 653.051400 3301.000000 7 661.081600 3301.000000 7 679.041200 3301.000000 7 682.400900 3301.000000 7 709.167400 3301.000000 7 717.148500 3301.000000 7 732.828400 3301.000000 7 746.497100 3301.000000 7 749.019800 3301.000000 7 752.390000 3301.000000 7 760.212500 3301.000000 7 779.838600 3301.000000 7 814.127800 3301.000000 7 831.521400 3301.000000 7 837.295200 6044.000000 13 861.520700 3301.000000 7 865.502300 3301.000000 7 875.482400 3301.000000 7 899.616100 3301.000000 7 914.579300 3301.000000 7 925.860800 3301.000000 7 928.670000 3301.000000 7 939.006900 3301.000000 7 952.215900 6324.000000 14 955.094500 3301.000000 7 957.561100 3301.000000 7 966.921200 3301.000000 7 976.116700 3301.000000 7 977.077700 3301.000000 7 984.571700 3301.000000 7 992.578600 3301.000000 7 1030.568300 3301.000000 7 1039.627100 3301.000000 7 1040.463900 3301.000000 7 1066.256800 3301.000000 7 1071.535100 3301.000000 7 1075.565400 3301.000000 7 1129.325600 3301.000000 7 1145.075100 3301.000000 7 1171.599400 3301.000000 7 1178.121300 3301.000000 7 1187.242600 3301.000000 7 1187.772500 3301.000000 7 1211.905300 3301.000000 7 1212.407100 3301.000000 7 1212.808700 3301.000000 7 1217.532000 3301.000000 7 1223.541600 3301.000000 7 1264.757900 3301.000000 7 1299.441700 3301.000000 7 1302.491900 3301.000000 7 1307.108600 3301.000000 7 1308.881100 3301.000000 7 1318.633900 3301.000000 7 1341.343500 3301.000000 7 1351.675500 3301.000000 7 1354.892500 3301.000000 7 1381.051700 3301.000000 7 1387.988500 3301.000000 7 1423.658600 3301.000000 7 1479.490300 3301.000000 7 1528.646000 3301.000000 7 1533.609400 3301.000000 7 1547.111500 3301.000000 7 1580.934400 3301.000000 7 1643.477600 3301.000000 7 1648.038800 3301.000000 7 1676.679500 3301.000000 7 1711.167400 3301.000000 7 1715.940900 3301.000000 7 1869.004400 3301.000000 7 1871.456400 3301.000000 7 1977.427800 3301.000000 7 //