ACCESSION: MSBNK-Washington_State_Univ-BML01269
RECORD_TITLE: 2',3',6-Trimethoxyflavone; 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 1.291

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 9.458
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 151
MS$FOCUSED_ION: PRECURSOR_M/Z 313.1071
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-1001-0890000000-bc54c6ba5b176ddac6ed
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  107.0138 352 529
  107.0377 30 45
  108.0203 110 165
  117.0305 30 45
  118.0412 29 44
  120.0561 31 47
  122.0352 250 376
  123.0434 131 197
  135.006 106 159
  145.0241 29 44
  147.0452 28 42
  150.0309 307 461
  151.0389 665 999
  151.0826 26 39
  152.0603 86 129
  153.0681 55 83
  157.0635 26 39
  162.031 25 38
  164.0553 33 50
  168.053 31 47
  177.0458 26 39
  177.056 36 54
  181.0616 55 83
  181.07 60 90
  183.0451 80 120
  184.0508 33 50
  184.0609 37 56
  193.0588 31 47
  195.0872 24 36
  198.0655 23 35
  201.0551 25 38
  209.059 167 251
  210.0588 35 53
  211.0832 37 56
  212.0466 21 32
  224.0551 27 41
  226.0591 166 249
  226.0782 23 35
  237.0535 418 628
  238.0704 24 36
  240.0423 28 42
  251.0659 81 122
  252.0738 177 266
  252.1009 20 30
  253.092 22 33
  254.0592 147 221
  255.0614 200 300
  265.0458 279 419
  267.0687 98 147
  268.0648 30 45
  269.078 219 329
  279.0639 93 140
  281.079 92 138
  282.0493 48 72
  295.0625 199 299
  297.073 437 656
//