ACCESSION: MSBNK-RIKEN-PR040008
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2016.01.19 (Created 2007.10.17, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 4',7-dihydroxyisoflavone
CH$NAME: Daidzein
CH$NAME: Ddze
CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.05791
CH$SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c2)c(cc(O)c2)O1
CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
CH$LINK: CAS 486-66-8
CH$LINK: KAPPAVIEW KPC01261
CH$LINK: KEGG C10208
CH$LINK: KNAPSACK C00002517 C00009380
CH$LINK: PUBCHEM CID:5281708
CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9022310

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 253.1
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0089-1970000000-0eda1ad80c80e57876d4
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  62.7565 371 25
  65.0151 368 25
  77.0722 557 38
  89.0752 1158 79
  90.2187 359 24
  91.0558 11150 768
  91.9125 1374 94
  92.9029 615 42
  104.0592 904 62
  105.0474 556 38
  106.9890 318 21
  114.7521 308 21
  116.0826 580 39
  117.0687 1666 114
  117.9439 293 20
  118.8909 301 20
  127.0760 383 26
  129.0623 343 23
  131.0936 552 38
  132.0513 10129 697
  133.0414 11310 779
  133.8823 1683 115
  135.0326 5626 387
  135.8874 807 55
  136.8368 344 23
  141.0919 577 39
  143.0760 534 36
  151.0774 420 28
  152.0607 550 37
  153.0485 492 33
  154.0581 635 43
  155.0671 942 64
  155.9915 348 23
  157.0185 361 24
  159.0578 496 34
  160.0085 574 39
  167.0906 1564 107
  168.0707 1093 75
  169.0874 2446 168
  169.9429 500 34
  170.9452 434 29
  178.0943 349 24
  179.0972 1046 72
  180.0875 5713 393
  181.0255 1644 113
  182.0613 1639 112
  183.0476 1343 92
  183.9760 541 37
  185.0175 418 28
  186.4148 370 25
  189.8226 295 20
  194.0992 407 28
  195.0712 7030 484
  196.0538 5054 348
  197.0313 2676 184
  197.9339 802 55
  198.8823 363 25
  206.1730 500 34
  207.0893 946 65
  208.0772 12650 871
  209.0291 4942 340
  209.9723 1670 115
  210.9529 980 67
  212.5217 328 22
  221.1788 440 30
  222.1178 579 39
  223.0614 14500 999
  224.0370 9488 653
  225.0066 3682 253
  225.9181 1082 74
  226.8116 461 31
  227.7544 290 19
  251.0387 1268 87
  252.0604 1698 116
  253.0633 8013 552
  253.9465 1237 85
  254.8336 390 26
//