ACCESSION: MSBNK-Washington_State_Univ-BML01263
RECORD_TITLE: 2',3',6-Trimethoxyflavone; 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 1.291

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 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$SPLASH: splash10-0ik9-0194000000-24937e58a5f39b5d36b8
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  123.047 24 16
  150.0306 166 108
  151.0378 290 188
  151.069 20 13
  177.0563 32 21
  181.0558 26 17
  209.0602 22 14
  224.0791 23 15
  237.0557 37 24
  252.0756 793 515
  252.1259 33 21
  255.0603 42 27
  265.0487 215 140
  268.071 71 46
  269.0766 234 152
  279.0583 31 20
  280.0715 518 336
  281.0761 104 68
  283.062 25 16
  295.0644 43 28
  297.0743 512 332
  298.0789 123 80
  298.098 38 25
  313.1056 1539 999
//