ACCESSION: MSBNK-Washington_State_Univ-BML01392
RECORD_TITLE: Peracetate Quercetin; 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 1.201

CH$NAME: Peracetate Quercetin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₅H₂₀O₁₂
CH$EXACT_MASS: 512.095476
CH$SMILES: CC(=O)OC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
CH$IUPAC: InChI=1S/C25H20O12/c1-11(26)32-17-9-20(35-14(4)29)22-21(10-17)37-24(25(23(22)31)36-15(5)30)16-6-7-18(33-12(2)27)19(8-16)34-13(3)28/h6-10H,1-5H3
CH$LINK: CAS 1064-06-8
CH$LINK: CHEMSPIDER 13391
CH$LINK: PUBCHEM CID:14005
CH$LINK: INCHIKEY JQUHMSXLZZWRHU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30147593

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 POSITIVE
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 8.790
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 387
MS$FOCUSED_ION: PRECURSOR_M/Z 513.1028
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0009200000-3c3fbdeef8e21dfe4500
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  264.5483 31 29
  303.0492 65 60
  345.0589 309 287
  387.0708 1074 999
  387.1223 32 30
  387.1656 24 22
  429.0816 430 400
  429.1573 23 21
  471.088 25 23
//