ACCESSION: MSBNK-Washington_State_Univ-BML01257
RECORD_TITLE: 2',3',6-Trimethoxyflavone; 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 1.291

CH$NAME: 2',3',6-Trimethoxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₆O₅
CH$EXACT_MASS: 312.099774
CH$SMILES: COC1=CC2=C(C=C1)OC(=CC2=O)C3=C(C(=CC=C3)OC)OC
CH$IUPAC: InChI=1S/C18H16O5/c1-20-11-7-8-15-13(9-11)14(19)10-17(23-15)12-5-4-6-16(21-2)18(12)22-3/h4-10H,1-3H3
CH$LINK: CHEMSPIDER 600201
CH$LINK: PUBCHEM CID:688801
CH$LINK: INCHIKEY JAJRYQVSBTWNTH-UHFFFAOYSA-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 POSITIVE
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 9.458
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 313
MS$FOCUSED_ION: PRECURSOR_M/Z 313.1071
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0019000000-20ae1d2f97358ea4796b
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  150.0313 32 5
  151.038 86 14
  163.0411 22 4
  237.0529 42 7
  252.0768 156 26
  265.0434 50 8
  269.0819 47 8
  280.0723 195 32
  297.078 111 18
  298.0785 113 19
  313.1055 6011 999
//