MassBank Record: TY000216



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

ACCESSION: TY000216
RECORD_TITLE: Iristectorin A; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.10.15, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Iristectorin A CH$NAME: 7-(beta-D-Glucopyranosyloxy)-5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C23H24O12 CH$EXACT_MASS: 492.12678 CH$SMILES: COc(c4)c(O)cc(c4)C(=C3)C(=O)c(c(O)1)c(O3)cc(OC(O2)C(O)C(O)C(O)C(CO)2)c(OC)1 CH$IUPAC: InChI=1S/C23H24O12/c1-31-12-4-3-9(5-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15-,18-,20+,21-,23-/m1/s1 CH$LINK: CAS 37744-61-9
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 12.097450 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 491.110300
PK$SPLASH: splash10-0006-0003943034-6a58688dba26fa528f1c PK$NUM_PEAK: 86 PK$PEAK: m/z int. rel.int. 205.697200 107754.000000 5 214.471700 107754.000000 5 245.570000 107754.000000 5 247.350200 107754.000000 5 247.834000 107754.000000 5 253.677200 107754.000000 5 270.018200 107754.000000 5 313.042400 259732.000000 13 314.046300 1706897.000000 84 315.034800 206378.000000 10 329.071600 7328878.000000 360 329.333100 206378.000000 10 329.577300 107754.000000 5 330.066000 1366414.000000 67 331.061800 206378.000000 10 362.605000 107754.000000 5 373.908900 107754.000000 5 476.085600 412756.000000 20 477.113600 107754.000000 5 491.110300 20360027.000000 999 491.323200 412756.000000 20 491.515000 399368.000000 20 491.792000 305001.000000 15 492.111700 4583619.000000 225 493.114100 988838.000000 49 518.856500 107754.000000 5 527.097200 407188.000000 20 529.084600 206378.000000 10 534.491600 107754.000000 5 551.148000 6990010.000000 343 552.141100 1961150.000000 96 553.135000 259732.000000 13 554.107300 1621625.000000 80 555.125600 358355.000000 18 556.099600 107754.000000 5 592.129000 107754.000000 5 605.107000 7757079.000000 381 606.123800 2167227.000000 106 606.881100 107754.000000 5 607.117900 206378.000000 10 671.310800 107754.000000 5 698.470300 107754.000000 5 761.601500 107754.000000 5 769.978200 107754.000000 5 777.114300 107754.000000 5 799.698400 107754.000000 5 808.773400 107754.000000 5 821.200900 7683936.000000 377 822.027300 140629.000000 7 822.192600 2911333.000000 143 823.184900 733627.000000 36 983.256300 7936416.000000 389 983.527500 206378.000000 10 983.828900 206378.000000 10 984.250900 4008104.000000 197 985.246000 1681204.000000 82 986.241600 305001.000000 15 995.649400 107754.000000 5 996.104300 107754.000000 5 1019.195400 206378.000000 10 1020.208100 107754.000000 5 1020.545700 107754.000000 5 1021.221200 107754.000000 5 1043.264900 667967.000000 33 1044.258400 259732.000000 13 1182.716900 107754.000000 5 1221.430400 107754.000000 5 1291.283400 107754.000000 5 1397.530700 107754.000000 5 1403.680500 107754.000000 5 1475.355200 478416.000000 23 1476.388900 107754.000000 5 1547.339800 107754.000000 5 1549.760000 107754.000000 5 1596.525400 107754.000000 5 1597.447100 107754.000000 5 1624.484700 107754.000000 5 1633.599400 107754.000000 5 1676.131200 107754.000000 5 1721.920200 107754.000000 5 1723.555500 107754.000000 5 1740.713300 107754.000000 5 1849.079900 107754.000000 5 1909.064600 107754.000000 5 1924.210400 107754.000000 5 1998.774700 107754.000000 5 //