ACCESSION: MSBNK-BS-BS003775
RECORD_TITLE: 2',4'-Dihydroxychalcone; LC-ESI-QTOF; MS2; CE:30 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$NAME: 2',4'-Dihydroxychalcone
CH$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 0.015
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$FOCUSED_ION: PRECURSOR_M/Z 239.0704
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0910000000-5197f62e97fa43617764
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  109.0286 176 176
  127.0532 71 71
  135.0079 999 999
  136.0119 157 157
  148.0151 157 157
  153.0181 115 115
  167.0881 83 83
  169.0649 69 69
  193.0619 102 102
  197.0591 312 312
  239.0704 265 265
  240.0747 76 76
  257.8921 94 94
//