ACCESSION: MSBNK-Washington_State_Univ-BML01530
RECORD_TITLE: 2-(4-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone; 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 1.080

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 7.994
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 107
MS$FOCUSED_ION: PRECURSOR_M/Z 277.0273
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0900000000-fa1ce038609db29e8299
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  107.0136 3101 999
  107.0443 112 36
  107.0655 52 17
  107.1114 55 18
  107.2146 23 7
  116.5051 23 7
  124.0184 145 47
  125.018 1053 339
  125.0462 64 21
  125.185 22 7
  134.9957 30 10
  148.0098 40 13
  149.0163 460 148
  151.001 1545 498
  151.0295 24 8
  151.0385 86 28
  151.1195 23 7
  151.211 22 7
  151.4252 20 6
  151.5023 39 13
  153.0344 40 13
  161.0188 52 17
  167.0322 32 10
  167.0464 33 11
  173.0149 62 20
  177.0153 21 7
  181.0352 25 8
  185.0142 22 7
  187.0224 23 7
  189.0141 74 24
  190.0139 30 10
  191.0289 288 93
  191.0554 27 9
  193.0074 82 26
  195.0481 79 25
  198.3986 28 9
  206.5613 78 25
  207.0251 41 13
  215.024 128 41
  217.0114 39 13
  218.015 56 18
  222.0316 51 16
  231.0126 53 17
  233.0419 37 12
  258.0082 30 10
//