ACCESSION: MSBNK-BS-BS003530
RECORD_TITLE: 5-Hydroxy-3',4'-dimethoxyflavanone; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.23)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 5-Hydroxy-3',4'-dimethoxyflavanone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₇H₁₆O₅
CH$EXACT_MASS: 300.0998
CH$SMILES: C1=CC(=C2C(=C1)OC(CC2=O)C3=CC=C(OC)C(OC)=C3)O
CH$IUPAC: InChI=1S/C17H16O5/c1-20-13-7-6-10(8-16(13)21-2)15-9-12(19)17-11(18)4-3-5-14(17)22-15/h3-8,15,18H,9H2,1-2H3
CH$LINK: INCHIKEY GREZGBHTSQIMAQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:101834057

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 0.01
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8816-1505.21
AC$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 974.4 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 299.09
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00oc-0190000000-ee9a8eb966f4528522cd
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  135.0088 826 826
  225.0547 906 906
  241.0490 999 999
  269.0453 751 751
  283.0581 757 757
  284.0666 419 419
//