ACCESSION: MSBNK-Washington_State_Univ-BML01759
RECORD_TITLE: Ipriflavone; LC-ESI-QTOF; MS2; CE 10 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 1.329

CH$NAME: Ipriflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₆O₃
CH$EXACT_MASS: 280.109944
CH$SMILES: CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
CH$LINK: CAS 35212-22-7
CH$LINK: CHEMSPIDER 3616
CH$LINK: PUBCHEM CID:3747
CH$LINK: INCHIKEY SFBODOKJTYAUCM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5040679

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 9.790
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 239
MS$FOCUSED_ION: PRECURSOR_M/Z 281.1172
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0019-0090000000-63dafe3f27f62baa7997
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  102.045 25 16
  239.0695 1601 999
  239.1148 50 31
  281.1166 1292 806
//