ACCESSION: MSBNK-BS-BS003534
RECORD_TITLE: 5,6-Dihydroxy-3',4'-dimethoxyflavanone; LC-ESI-QTOF; MS2; CE:20 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$NAME: 5,6-Dihydroxy-3',4'-dimethoxyflavanone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₇H₁₆O₆
CH$EXACT_MASS: 316.0947
CH$SMILES: C1=C(C(=C2C(=C1)OC(CC2=O)C3=CC=C(OC)C(OC)=C3)O)O
CH$IUPAC: InChI=1S/C17H16O6/c1-21-12-5-3-9(7-15(12)22-2)14-8-11(19)16-13(23-14)6-4-10(18)17(16)20/h3-7,14,18,20H,8H2,1-2H3
CH$LINK: INCHIKEY IXPQVGYEEBKAPR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:133052631

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.011
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8826-1505.22
AC$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 700.8 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$SPLASH: splash10-01b9-0189000000-168ac7e87b3115e83e00
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  150.0000 289 289
  230.0592 432 432
  256.0742 370 370
  272.0687 318 318
  273.0774 307 307
  274.0808 399 399
  297.0764 256 256
  300.0657 372 372
  313.0675 286 286
  315.0869 999 999
  316.0971 432 432
//