ACCESSION: MSBNK-BS-BS003435
RECORD_TITLE: 6,4'-Dimethoxyisoflavone-7-glucoside (Wistin); LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$SPLASH: splash10-000i-0290000000-374a02fdb5ffb56a664c
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  117.0360 6 6
  119.0155 3 3
  127.0570 3 3
  129.0359 2 2
  132.0229 15 15
  139.0566 3 3
  141.0351 13 13
  143.0512 22 22
  147.0097 2 2
  154.0426 5 5
  155.0506 62 62
  156.0537 7 7
  167.0498 61 61
  168.0527 6 6
  169.0279 2 2
  171.0443 4 4
  173.0608 4 4
  182.0354 13 13
  183.0437 96 96
  184.0468 11 11
  186.0307 3 3
  195.0429 231 231
  196.0461 31 31
  197.0224 5 5
  198.0654 4 4
  199.0369 2 2
  201.0518 2 2
  210.0286 24 24
  210.0650 6 6
  211.0369 216 216
  212.0400 29 29
  215.0300 2 2
  223.0360 47 47
  224.0388 7 7
  225.0520 15 15
  226.0566 4 4
  238.0228 65 65
  239.0311 999 999
  240.0340 142 142
  241.0364 9 9
  253.0465 15 15
  254.0538 153 153
  255.0573 26 26
  266.0179 28 28
  267.0252 66 66
  268.0283 10 10
  281.0417 8 8
  282.0490 52 52
  283.0533 9 9
//