MassBank Record: BML01302

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2',4-Dihydroxychalcone; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML01302
RECORD_TITLE: 2',4-Dihydroxychalcone; LC-ESI-QTOF; MS2; CE 10 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 1.136

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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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$FOCUSED_ION: BASE_PEAK 239
MS$FOCUSED_ION: PRECURSOR_M/Z 239.0713
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00kr-0790000000-2fe3d62b603f530c21d6
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  106.0095 27 0
  117.0282 40 1
  118.9834 25 0
  119.0455 44006 734
  119.0817 1121 19
  119.1196 281 5
  119.1465 827 14
  119.1867 130 2
  119.2278 99 2
  119.2557 56 1
  119.2803 130 2
  119.2945 24 0
  119.3096 47 1
  119.3185 61 1
  119.3306 93 2
  119.3501 45 1
  119.3578 53 1
  119.3687 32 1
  119.3811 33 1
  119.3934 46 1
  119.4081 55 1
  119.432 62 1
  119.4508 85 1
  119.4871 35 1
  119.5106 29 0
  119.5279 42 1
  119.5575 32 1
  119.5726 53 1
  119.5919 46 1
  119.6168 56 1
  119.6432 53 1
  119.6543 23 0
  119.6772 20 0
  119.6867 23 0
  119.7026 32 1
  119.7154 30 1
  119.7588 29 0
  119.7728 23 0
  119.7853 37 1
  119.8178 23 0
  119.8311 45 1
  119.8514 25 0
  119.899 30 1
  119.9141 26 0
  119.9324 21 0
  119.9682 20 0
  120.048 23 0
  120.0567 25 0
  120.1555 20 0
  120.2134 21 0
  120.2759 20 0
  120.5484 25 0
  121.0169 21 0
  121.2382 21 0
  145.0225 77 1
  157.1172 40 1
  193.0594 62 1
  195.0761 4170 70
  195.1211 144 2
  195.141 57 1
  195.1645 21 0
  195.1826 27 0
  195.205 56 1
  195.3543 24 0
  196.3052 21 0
  211.6068 21 0
  221.0505 35 1
  223.0141 73 1
  223.0283 33 1
  230.0492 21 0
  238.9911 35 1
  239.0659 59907 999
//