MassBank Record: BML01297

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2',4-Dihydroxychalcone; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

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

ACCESSION: BML01297
RECORD_TITLE: 2',4-Dihydroxychalcone; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$SPLASH: splash10-00di-0900000000-66b5b23d8346262abc6c
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  101.0382 31 77
  119.0474 42 105
  119.0523 26 65
  121.0278 401 999
  121.0572 23 57
  152.063 55 137
  165.0712 56 140
  176.0629 42 105
  181.0593 22 55
//