MassBank Record: BML01846

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4'-Hydroxy-5,7-dimethoxyflavanone; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML01846
RECORD_TITLE: 4'-Hydroxy-5,7-dimethoxyflavanone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 7.515
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 119
MS$FOCUSED_ION: PRECURSOR_M/Z 299.0925
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0900000000-7f8d8c364b360a1e8994
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  119.0502 37865 999
  119.083 1031 27
  119.0995 370 10
  119.1244 133 4
  119.1514 586 15
  119.1776 61 2
  119.2015 148 4
  119.2193 56 1
  119.2408 126 3
  119.2535 43 1
  119.2813 169 4
  119.3066 72 2
  119.3324 120 3
  119.3689 38 1
  119.3811 44 1
  119.4076 35 1
  119.4313 105 3
  119.4622 42 1
  119.4834 47 1
  119.4996 28 1
  119.512 44 1
  119.5314 51 1
  119.5576 86 2
  119.5811 101 3
  119.6022 64 2
  119.6224 47 1
  119.6407 68 2
  119.6657 28 1
  119.6793 53 1
  119.6981 65 2
  119.722 36 1
  119.7402 28 1
  119.7632 39 1
  119.8237 44 1
  119.8452 28 1
  119.8783 59 2
  119.8994 65 2
  119.9142 21 1
  119.9321 20 1
  119.9955 24 1
  120.0136 34 1
  120.0603 49 1
  120.0874 31 1
  120.247 20 1
  120.2633 37 1
  120.5912 24 1
  120.663 28 1
  120.7142 25 1
  121.0375 33 1
  122.1192 23 1
  132.5288 41 1
  145.0296 211 6
  152.0195 20 1
  156.9782 58 2
  165.0175 76 2
  173.0184 89 2
  176.7995 22 1
  178.0295 89 2
  191.0344 31 1
  216.9945 97 3
  217.0095 141 4
  224.0532 43 1
  225.0562 72 2
  241.0419 31 1
  258.0047 53 1
  258.4872 31 1
  264.0317 28 1
  267.0743 44 1
  281.0695 33 1
  283.0587 31 1
  284.0666 124 3
  299.0919 891 24
//