ACCESSION: MSBNK-BS-BS003765
RECORD_TITLE: 4-Hydroxy-2',4',6'-trimethoxychalcone (Flavokawain A?); LC-ESI-QTOF; MS2; CE:20 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$NAME: 4-Hydroxy-2',4',6'-trimethoxychalcone (Flavokawain A?)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₈H₁₈O₅
CH$EXACT_MASS: 314.1154
CH$SMILES: COC1=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC=C(C=C2)O)OC
CH$IUPAC: InChI=1S/C18H18O5/c1-21-14-10-16(22-2)18(17(11-14)23-3)15(20)9-6-12-4-7-13(19)8-5-12/h4-11,19H,1-3H3/b9-6+
CH$LINK: INCHIKEY ZWNLSRDFHQCTQW-RMKNXTFCSA-N
CH$LINK: PUBCHEM CID:5986673

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 0.012
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8799-1505.2
AC$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$FOCUSED_ION: PRECURSOR_M/Z 313.1094
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03di-0049000000-0d6c9535455ef9afb37f
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  139.0418 4 4
  145.0286 7 7
  158.0355 3 3
  165.0173 3 3
  166.0249 4 4
  223.0413 4 4
  237.0548 4 4
  238.0650 5 5
  251.0725 4 4
  252.0419 6 6
  252.0782 5 5
  255.0672 20 20
  256.0706 4 4
  257.0844 9 9
  266.0588 31 31
  267.0671 125 125
  268.0382 15 15
  268.0716 14 14
  269.0737 3 3
  270.0895 7 7
  280.0734 4 4
  281.0828 34 34
  282.0840 6 6
  283.0619 97 97
  284.0649 11 11
  297.0767 6 6
  298.0854 96 96
  299.0877 17 17
  300.0967 3 3
  313.1094 999 999
  314.1123 122 122
  315.1140 18 18
//