ACCESSION: MSBNK-BS-BS003531
RECORD_TITLE: 5-Hydroxy-3',4'-dimethoxyflavanone; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.21)
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8784-1505.18
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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-006t-0092007001-eb0fe4cc7dcb6579e9a2
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  128.0099 11 11
  269.0459 14 14
  283.0626 12 12
  284.0696 44 44
  299.0940 999 999
  300.0970 152 152
  301.0990 16 16
  367.0815 100 100
  368.0858 17 17
  429.0517 10 10
  605.2015 89 89
  606.2035 28 28
  621.1750 564 564
  622.1780 178 178
  623.1805 38 38
  683.1459 19 19
  689.1627 37 37
  690.1650 14 14
  937.2397 46 46
  938.2426 25 25
  943.2549 59 59
  944.2605 32 32
  1259.3212 22 22
  1260.3232 16 16
//