ACCESSION: MSBNK-Washington_State_Univ-BML01503
RECORD_TITLE: 5-Methoxyflavanone; 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 1.121

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 8.284
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 108
MS$FOCUSED_ION: PRECURSOR_M/Z 255.1016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0pbi-0900000000-9de79a971f8a359c241b
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  103.0538 112 89
  108.0204 1256 999
  108.051 23 18
  121.0284 91 72
  123.0411 69 55
  136.015 980 779
  136.0392 26 21
  136.05 26 21
  151.0384 869 691
  151.0675 52 41
  165.0673 25 20
  239.061 26 21
//