ACCESSION: MSBNK-Washington_State_Univ-BML01307
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 1.136

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$FOCUSED_ION: BASE_PEAK 119
MS$FOCUSED_ION: PRECURSOR_M/Z 239.0713
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0900000000-19d663e22377f72e39b6
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  104.0192 70 1
  117.0277 81 1
  118.5072 23 0
  118.6294 29 0
  118.7106 27 0
  118.9307 20 0
  118.9459 26 0
  118.9751 41 0
  119.0019 27 0
  119.0084 40 0
  119.0443 117028 999
  119.0767 1709 15
  119.0934 1878 16
  119.1162 1204 10
  119.1457 2973 25
  119.1773 78 1
  119.1855 311 3
  119.2022 171 1
  119.2112 59 1
  119.2338 38 0
  119.2481 186 2
  119.2545 54 0
  119.2668 28 0
  119.274 183 2
  119.3013 52 0
  119.3147 127 1
  119.3284 177 2
  119.354 46 0
  119.3673 117 1
  119.3957 46 0
  119.4109 31 0
  119.4197 121 1
  119.4332 99 1
  119.4412 39 0
  119.4556 82 1
  119.4788 109 1
  119.5149 182 2
  119.5525 147 1
  119.5716 23 0
  119.5896 91 1
  119.5997 56 0
  119.6168 116 1
  119.6322 25 0
  119.6548 119 1
  119.6856 27 0
  119.7213 49 0
  119.736 65 1
  119.7571 77 1
  119.8105 71 1
  119.8502 90 1
  119.8818 73 1
  119.9267 66 1
  119.9375 61 1
  119.955 21 0
  119.9832 72 1
  120.0058 24 0
  120.0311 24 0
  120.0367 24 0
  120.0441 25 0
  120.0509 28 0
  120.083 40 0
  120.0907 27 0
  120.1057 26 0
  120.1168 27 0
  120.1433 25 0
  120.1615 54 0
  120.1891 35 0
  120.2189 32 0
  120.2314 27 0
  120.2581 41 0
  120.2736 23 0
  120.2979 33 0
  120.3177 23 0
  120.3583 37 0
  120.3914 30 0
  120.4259 33 0
  120.4588 49 0
  120.4928 20 0
  120.4993 35 0
  120.593 24 0
  120.64 26 0
  120.7001 26 0
  120.717 21 0
  120.7473 37 0
  120.7683 21 0
  120.7873 22 0
  121.0243 68 1
  121.8713 24 0
  145.0246 155 1
  147.7345 31 0
  151.6455 29 0
  157.1166 54 0
  173.6793 31 0
  193.0685 37 0
  195.0745 1661 14
  195.1146 41 0
  195.1559 24 0
  221.0607 48 0
  223.0173 74 1
  238.1477 37 0
  239.065 2421 21
//