MassBank Record: BML01836

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4'-Hydroxy-5,7-dimethoxyflavanone; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML01836
RECORD_TITLE: 4'-Hydroxy-5,7-dimethoxyflavanone; 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 1.021

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 NEGATIVE
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 7.515
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 299
MS$FOCUSED_ION: PRECURSOR_M/Z 299.0925
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00kb-0790000000-8a91409842983ac1d3b1
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  104.0259 22 1
  117.0343 33 1
  119.0494 22786 772
  119.0823 682 23
  119.1279 156 5
  119.151 319 11
  119.19 53 2
  119.2042 44 1
  119.2176 37 1
  119.2501 59 2
  119.2752 28 1
  119.2818 40 1
  119.2965 21 1
  119.3048 32 1
  119.3152 74 3
  119.3317 36 1
  119.3399 37 1
  119.3647 86 3
  119.3841 35 1
  119.4056 41 1
  119.4241 33 1
  119.4444 33 1
  119.4567 41 1
  119.4692 20 1
  119.4786 24 1
  119.5145 33 1
  119.5334 33 1
  119.5617 22 1
  119.576 51 2
  119.6021 28 1
  119.6384 44 1
  119.6943 24 1
  119.7725 23 1
  119.7941 25 1
  119.8368 47 2
  119.8616 40 1
  119.9092 25 1
  119.9206 35 1
  119.9566 44 1
  120.0377 29 1
  120.0545 45 2
  120.0741 32 1
  120.3201 26 1
  121.0245 34 1
  145.027 172 6
  153.0586 27 1
  160.9024 39 1
  183.4204 31 1
  216.681 56 2
  217.001 835 28
  217.0316 61 2
  217.0815 28 1
  218.8872 21 1
  248.7621 25 1
  250.1702 55 2
  255.0989 42 1
  267.0676 79 3
  273.8008 38 1
  284.0677 109 4
  297.3868 26 1
  297.7239 21 1
  298.2572 25 1
  298.4742 31 1
  298.9977 28 1
  299.0919 29485 999
//