MassBank Record: BML01291

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2',4-Dihydroxychalcone; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01291
RECORD_TITLE: 2',4-Dihydroxychalcone; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.140

CH$NAME: 2',4-Dihydroxychalcone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H12O3
CH$EXACT_MASS: 240.078644
CH$SMILES: C1=CC=C(C(=C1)C(=O)/C=C/C2=CC=C(C=C2)O)O
CH$IUPAC: InChI=1S/C15H12O3/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,16-17H/b10-7+
CH$LINK: CAS 13323-66-5
CH$LINK: CHEMSPIDER 4512615
CH$LINK: PUBCHEM CID:5357218
CH$LINK: INCHIKEY FGPJTMCJNPRZGF-JXMROGBWSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.359
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 121
MS$FOCUSED_ION: PRECURSOR_M/Z 241.0859
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-f077081b83b3bac54386
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  119.0489 163 87
  121.0278 1868 999
  121.0521 40 21
  121.0598 31 17
  147.0436 373 199
  167.0857 43 23
  177.07 40 21
  195.0792 174 93
  197.0532 24 13
  223.0784 87 47
  226.0604 104 56
  241.0858 97 52
//