ACCESSION: MSBNK-BS-BS003776
RECORD_TITLE: 2',4'-Dihydroxychalcone; LC-ESI-QTOF; MS
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$NAME: 2',4'-Dihydroxychalcone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₂O₃
CH$EXACT_MASS: 240.0786
CH$SMILES: C1(=C(C(=C(C(=C1[H])[H])/C(=C(/C(=O)C2=C(C(=C(C(=C2[H])[H])O[H])[H])O[H])\[H])/[H])[H])[H])[H]
CH$IUPAC: InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+
CH$LINK: CAS 25515-43-9
CH$LINK: INCHIKEY JUMSUVHHUVPSOY-RMKNXTFCSA-N
CH$LINK: PUBCHEM CID:5376979

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8804-1505.22
AC$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 984 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0090000000-1e95c1448711047b0d01
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  112.9864 2 2
  174.9550 1 1
  239.0711 999 999
  240.0746 109 109
  241.0767 11 11
  242.0794 1 1
  242.9434 1 1
  248.9605 1 1
  307.0592 3 3
  479.1517 2 2
  666.0224 3 3
//