ACCESSION: MSBNK-Washington_State_Univ-BML01522
RECORD_TITLE: 2-(4-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone; 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 1.080

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 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$SPLASH: splash10-0fc0-0690000000-cdc6bb6d4605ea202bd7
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  107.0141 1834 194
  107.0452 69 7
  107.1103 24 3
  107.4262 23 2
  108.0254 31 3
  108.992 85 9
  114.344 26 3
  119.0543 28 3
  121.0015 21 2
  121.0284 28 3
  124.017 57 6
  125.0239 1670 176
  125.053 57 6
  125.071 74 8
  125.1308 27 3
  135.0054 38 4
  149.0139 183 19
  150.0186 26 3
  151.0029 6817 720
  151.0355 205 22
  151.0442 80 8
  151.0566 114 12
  151.0851 86 9
  151.1173 105 11
  151.1597 27 3
  151.2017 41 4
  151.2524 22 2
  151.2829 24 3
  151.3727 44 5
  151.4027 33 3
  151.4624 39 4
  151.5266 34 4
  151.5703 24 3
  151.6059 47 5
  151.7194 20 2
  152.0083 110 12
  161.0202 66 7
  167.029 38 4
  173.0137 29 3
  175.032 100 11
  177.0166 31 3
  177.042 26 3
  179.0263 26 3
  187.0344 49 5
  189.0136 38 4
  189.0471 35 4
  191.0274 822 87
  191.0651 21 2
  191.0932 26 3
  192.9974 190 20
  193.0092 429 45
  195.0345 26 3
  197.0625 27 3
  197.8243 32 3
  199.1185 37 4
  203.0182 30 3
  205.0421 276 29
  207.0181 25 3
  212.6921 26 3
  215.0251 285 30
  217.0087 86 9
  218.0124 65 7
  230.0124 21 2
  231.0175 61 6
  232.0288 27 3
  232.5889 20 2
  233.0368 5905 623
  233.0823 274 29
  233.1106 136 14
  233.1246 28 3
  233.1422 59 6
  233.1797 59 6
  233.2321 47 5
  233.285 23 2
  233.3311 67 7
  233.4004 32 3
  233.4247 34 4
  233.4533 26 3
  233.4698 23 2
  233.5821 34 4
  233.7133 35 4
  233.7949 27 3
  234.0009 25 3
  234.2804 67 7
  234.3144 22 2
  241.0505 24 3
  259.0163 1085 115
  259.0607 58 6
  260.9797 24 3
  277.0264 9462 999
//