ACCESSION: MSBNK-Washington_State_Univ-BML01488
RECORD_TITLE: 5-Methoxyflavanone; 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 1.121

CH$NAME: 5-Methoxyflavanone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₄O₃
CH$EXACT_MASS: 254.094294
CH$SMILES: COC1=CC=CC2=C1C(=O)CC(O2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H14O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-9,15H,10H2,1H3
CH$LINK: CAS 55947-36-9
CH$LINK: CHEMSPIDER 130302
CH$LINK: PUBCHEM CID:147795
CH$LINK: INCHIKEY YLLFUILNISGLHO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70924643

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 8.284
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 255.1016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0900000000-b32fa405347bd643666a
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  103.0509 38 7
  108.0193 107 21
  121.0319 47 9
  122.031 20 4
  123.0425 29 6
  136.015 250 49
  151.0387 5071 999
  151.0622 23 5
  151.0732 101 20
  151.1006 91 18
  151.122 27 5
  151.1534 69 14
  176.9916 85 17
  255.0914 31 6
  255.1082 46 9
//