ACCESSION: MSBNK-Washington_State_Univ-BML01826
RECORD_TITLE: 4'-Hydroxy-5,7-dimethoxyflavanone; 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 1.018

CH$NAME: 4'-Hydroxy-5,7-dimethoxyflavanone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₆O₅
CH$EXACT_MASS: 300.099774
CH$SMILES: COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC
CH$IUPAC: InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3
CH$LINK: CHEMSPIDER 4436338
CH$LINK: PUBCHEM CID:5271551
CH$LINK: INCHIKEY REBBZOCNEVVAPX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40414920

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 7.513
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 181
MS$FOCUSED_ION: PRECURSOR_M/Z 301.1071
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00m0-0900000000-4e5c80f831c13b12b783
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  109.0298 22 46
  110.0387 65 137
  119.0492 141 297
  121.0268 36 76
  123.0447 37 78
  125.0589 32 67
  136.0184 55 116
  137.0215 33 70
  138.0295 195 411
  138.0516 20 42
  147.0471 47 99
  153.0554 23 48
  166.0253 185 390
  181.0475 474 999
//