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MassBank Record: BML01528

2',6-Dihydroxyflavanone; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

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

ACCESSION: BML01528
RECORD_TITLE: 2',6-Dihydroxyflavanone; 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 0.922

CH$NAME: 2',6-Dihydroxyflavanone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H12O4
CH$EXACT_MASS: 256.073559
CH$SMILES: C1C(OC2=C(C1=O)C=C(C=C2)O)C3=CC=CC=C3O
CH$IUPAC: InChI=1S/C15H12O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-7,15-17H,8H2
CH$LINK: CHEMSPIDER 4282109
CH$LINK: PUBCHEM CID:5106787
CH$LINK: INCHIKEY JMSUEPQZGKBECJ-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 6.828
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 119
MS$FOCUSED_ION: PRECURSOR_M/Z 255.0663
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0900000000-6175bffe5086f9c2a9cf
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  105.0405 26 6
  107.0129 40 10
  108.0218 1253 307
  108.0518 27 7
  108.1186 26 6
  109.028 521 128
  117.0335 361 88
  117.0408 22 5
  117.0644 28 7
  119.0502 4080 999
  119.0822 137 34
  119.1 77 19
  119.1146 24 6
  119.1314 25 6
  119.151 55 13
  119.1823 24 6
  119.574 26 6
  119.7151 22 5
  119.7305 22 5
  121.0306 51 12
  133.0299 50 12
  149.026 83 20
  160.0122 108 26
  160.0223 31 8
  161.0231 134 33
  195.0409 24 6
  209.053 71 17
//

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