ACCESSION: MSBNK-BS-BS003757
RECORD_TITLE: 3',4'-Dimethoxy-7-hydroxyflavone; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.01.04)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3',4'-Dimethoxy-7-hydroxyflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₇H₁₄O₅
CH$EXACT_MASS: 298.0841
CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(O2)C(=C(C(=C3[H])[H])O[H])[H])[H])[H])OC([H])([H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C17H14O5/c1-20-14-6-3-10(7-17(14)21-2)15-9-13(19)12-5-4-11(18)8-16(12)22-15/h3-9,18H,1-2H3
CH$LINK: CAS 33513-36-9
CH$LINK: COMPTOX DTXSID50187153
CH$LINK: INCHIKEY MEDOAKSPIIOKFU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5378518

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 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.881-1505.26
AC$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 744 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 311.0934
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0f7k-0090000000-bf01ee47ec97ce4b9b75
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  149.0250 5 5
  225.0560 12 12
  237.0574 5 5
  238.0649 9 9
  253.0513 659 659
  254.0542 80 80
  255.0568 7 7
  265.0492 4 4
  266.0586 50 50
  267.0669 341 341
  268.0706 38 38
  269.0715 5 5
  279.0668 23 23
  280.0710 5 5
  281.0462 999 999
  282.0499 115 115
  283.0518 17 17
  293.0457 5 5
  295.0623 799 799
  296.0690 447 447
  297.0721 54 54
  298.0763 8 8
  311.0934 56 56
  312.0952 10 10
//