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MassBank Record: BML01740

4'-hydroxyflavanone; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML01740
RECORD_TITLE: 4'-hydroxyflavanone; LC-ESI-QTOF; MS2; CE 20 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 0.974

CH$NAME: 4'-hydroxyflavanone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H12O3
CH$EXACT_MASS: 240.078644
CH$SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=C(C=C3)O
CH$IUPAC: InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2
CH$LINK: CAS 6515-37-3
CH$LINK: CHEMSPIDER 145054
CH$LINK: PUBCHEM CID:165506
CH$LINK: INCHIKEY ZLHVIYHWWQYJID-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5022487

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 7.143
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 239.0713
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0900000000-2276d18e0b8da3d06694
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  107.6726 24 1
  117.0328 72 2
  119.012 28 1
  119.0494 37596 999
  119.0813 983 26
  119.1003 679 18
  119.1255 155 4
  119.1506 645 17
  119.1916 146 4
  119.2314 58 2
  119.239 37 1
  119.2467 28 1
  119.267 97 3
  119.2853 20 1
  119.3036 101 3
  119.3279 52 1
  119.3343 32 1
  119.342 47 1
  119.3585 26 1
  119.3827 63 2
  119.3923 43 1
  119.4133 27 1
  119.4411 60 2
  119.4585 26 1
  119.4707 30 1
  119.4951 25 1
  119.5034 27 1
  119.5146 46 1
  119.5888 49 1
  119.607 22 1
  119.6422 32 1
  119.6631 25 1
  119.6837 32 1
  119.7566 34 1
  119.7647 27 1
  119.7873 25 1
  119.8015 33 1
  119.8222 37 1
  119.8498 42 1
  119.8673 28 1
  119.9174 25 1
  119.9562 35 1
  120.0255 44 1
  120.0502 69 2
  120.109 20 1
  145.0293 43 1
  174.4931 24 1
  195.0805 611 16
  195.1088 29 1
  219.0572 21 1
  232.754 27 1
  239.0693 904 24
//

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