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MassBank Record: BML01781

Ipriflavone; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01781
RECORD_TITLE: Ipriflavone; 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 1.329

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 9.790
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 165
MS$FOCUSED_ION: PRECURSOR_M/Z 281.1172
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0gbi-0900000000-a0a4ec5ae5712522b418
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  103.0532 101 233
  105.0321 57 132
  115.0512 21 48
  115.0575 27 62
  118.0374 30 69
  127.0522 64 148
  129.069 21 48
  131.0511 21 48
  137.0211 103 238
  141.0666 49 113
  153.07 196 452
  154.074 30 69
  155.0886 111 256
  165.0686 433 999
  181.0635 100 231
  182.072 34 78
  183.0799 115 265
  239.0713 157 362
//

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