ACCESSION: MSBNK-BS-BS003434
RECORD_TITLE: 6,4'-Dimethoxyisoflavone-7-glucoside (Wistin); LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.07.26)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 6,4'-Dimethoxyisoflavone-7-glucoside (Wistin)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₃H₂₄O₁₀
CH$EXACT_MASS: 460.1369
CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C2=C(OC3=C(C(=C(C(=C3C2=O)[H])OC([H])([H])[H])O[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])[H])[H])[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1
CH$LINK: CAS 19046-26-5
CH$LINK: INCHIKEY YLYJXNTZVUEFJZ-DODNOZFWSA-N
CH$LINK: PUBCHEM CID:10095770

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8527-1505.37
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 505.8 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 297
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-07cj-0950000000-d2df8e44e05ee32f5619
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  115.0554 13 13
  117.0361 112 112
  118.0389 8 8
  119.0155 17 17
  127.0569 49 49
  129.0358 36 36
  132.0231 107 107
  133.0275 12 12
  139.0562 64 64
  141.0358 233 233
  142.0396 26 26
  143.0510 180 180
  144.0544 18 18
  145.0299 25 25
  145.0679 14 14
  147.0091 14 14
  153.0342 14 14
  154.0431 125 125
  155.0507 724 724
  156.0538 69 69
  165.0348 15 15
  166.0414 13 13
  167.0500 743 743
  168.0533 82 82
  169.0294 26 26
  171.0437 27 27
  173.0600 33 33
  182.0357 190 190
  183.0435 476 476
  184.0465 56 56
  186.0302 10 10
  195.0428 999 999
  196.0459 136 136
  197.0219 20 20
  210.0290 197 197
  211.0365 665 665
  212.0401 97 97
  223.0361 74 74
  224.0393 11 11
  225.0520 17 17
  238.0228 364 364
  239.0302 958 958
  240.0339 127 127
  241.0355 9 9
  253.0451 12 12
  254.0523 34 34
  266.0179 49 49
  267.0240 20 20
//