ACCESSION: MSBNK-BS-BS003537
RECORD_TITLE: 5,7-Dihydroxy-3',4'-dimethoxyflavanone; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.24)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 5,7-Dihydroxy-3',4'-dimethoxyflavanone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₇H₁₆O₆
CH$EXACT_MASS: 316.0947
CH$SMILES: C1(=CC(=C2C(=C1)OC(CC2=O)C3=CC=C(OC)C(OC)=C3)O)O
CH$IUPAC: InChI=1S/C17H16O6/c1-21-13-4-3-9(5-15(13)22-2)14-8-12(20)17-11(19)6-10(18)7-16(17)23-14/h3-7,14,18-19H,8H2,1-2H3
CH$LINK: INCHIKEY HRFSSDXPHTZMLA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:14466293

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8821-1505.22
AC$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 742.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 315.0869
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03y1-0973000000-8ffe3ebf2f444bde8fca
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  107.0137 36 36
  108.0207 102 102
  123.0067 59 59
  124.0149 141 141
  125.0235 43 43
  136.0145 280 280
  151.0014 120 120
  152.0088 178 178
  164.0098 999 999
  165.0141 79 79
  177.0183 33 33
  195.9998 272 272
  197.0014 34 34
  199.0383 45 45
  205.0864 23 23
  213.0520 24 24
  215.0359 22 22
  217.0480 22 22
  227.0708 24 24
  229.0488 39 39
  229.0887 21 21
  230.0609 37 37
  231.0602 24 24
  241.0500 62 62
  243.0303 33 33
  245.0811 31 31
  247.0954 21 21
  253.0745 22 22
  255.0673 23 23
  257.0456 102 102
  258.0522 79 79
  259.0533 26 26
  271.0616 140 140
  272.0663 25 25
  273.0769 205 205
  274.0820 33 33
  281.0473 39 39
  285.0409 507 507
  286.0448 47 47
  299.0551 270 270
  300.0629 249 249
  301.0671 41 41
  315.0869 511 511
  316.0891 72 72
//