ACCESSION: MSBNK-Washington_State_Univ-BML01514
RECORD_TITLE: 2-(4-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone; 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 1.080

CH$NAME: 2-(4-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₁ClO₄
CH$EXACT_MASS: 278.034587
CH$SMILES: C1=CC(=CC=C1CC(=O)C2=C(C=C(C=C2O)O)O)Cl
CH$IUPAC: InChI=1S/C14H11ClO4/c15-9-3-1-8(2-4-9)5-11(17)14-12(18)6-10(16)7-13(14)19/h1-4,6-7,16,18-19H,5H2
CH$LINK: CHEMSPIDER 515267
CH$LINK: PUBCHEM CID:592738
CH$LINK: INCHIKEY POUZLUJYBWGJJO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90343857

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 7.994
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 277
MS$FOCUSED_ION: PRECURSOR_M/Z 277.0273
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0090000000-26ccb941667ab5e06b5b
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  107.0146 222 6
  121.0281 32 1
  123.0151 40 1
  125.0231 556 16
  125.0495 25 1
  125.7549 48 1
  137.0309 22 1
  144.8214 29 1
  149.0208 70 2
  151.004 1492 42
  151.02 68 2
  151.0431 46 1
  151.0607 37 1
  151.2566 20 1
  151.482 30 1
  151.5364 23 1
  152.0106 27 1
  166.2399 53 1
  167.8723 57 2
  173.0137 32 1
  187.0333 51 1
  191.0242 159 4
  193.0042 90 3
  197.0747 22 1
  205.0292 35 1
  205.0437 83 2
  206.8363 29 1
  215.0259 34 1
  217.0027 59 2
  217.0241 30 1
  231.0239 61 2
  233.0364 1865 53
  233.077 84 2
  233.1027 51 1
  233.1296 27 1
  233.3321 22 1
  234.4463 25 1
  235.3847 34 1
  236.3224 23 1
  258.7829 36 1
  259.0152 115 3
  261.003 22 1
  274.7394 26 1
  275.6082 24 1
  275.7413 26 1
  276.6048 29 1
  276.8973 60 2
  276.9593 22 1
  277.0263 35415 999
//